___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7894M |___|_| User: askhl@p022.dcsc.fysik.dtu.dk Date: Tue Jun 21 07:09:37 2011 Arch: x86_64 Pid: 8757 Dir: /home/camp/askhl/gpaw/gpaw ase: /opt/campos-ase3/3.5.0.2113/1.el5.fys.python2.4/lib64/python2.4/site-packages/ase version: 3.5.0.2113 numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Process memory now: 52.29 MiB Calculator 142.15 MiB Density 68.47 MiB Arrays 10.47 MiB Localized functions 42.20 MiB Mixer 5.55 MiB Interpolator 10.25 MiB Hamiltonian 43.40 MiB Arrays 6.85 MiB Restrictor 6.47 MiB XC 0.00 MiB Poisson 26.87 MiB vbar 3.21 MiB Wavefunctions 30.28 MiB C [qnM] 6.31 MiB S, T [2 x qmm] 12.62 MiB P [aqMi] 0.13 MiB TCI 0.00 MiB BasisFunctions 11.23 MiB Eigensolver 0.00 MiB Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.3035 0.0000 10.8803 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9106 0.0000 10.8803 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3035 2.9711 10.8803 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9106 2.9711 10.8803 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.3035 5.9422 10.8803 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9106 5.9422 10.8803 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3035 8.9133 10.8803 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9106 8.9133 10.8803 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.0000 0.0000 14.8798 97 Pt 0.0000 1.9995 12.8803 98 Pt 0.0000 1.9995 16.8793 99 Pt 0.0000 3.9990 14.8798 100 Pt 1.9995 0.0000 12.8803 101 Pt 1.9995 0.0000 16.8793 102 Pt 3.9990 0.0000 14.8798 103 Pt 1.9995 3.9990 12.8803 104 Pt 3.9990 1.9995 12.8803 105 Pt 1.9995 1.9995 14.8798 106 Pt 1.9995 3.9990 16.8793 107 Pt 3.9990 1.9995 16.8793 108 Pt 3.9990 3.9990 14.8798 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | Pt Pt| Pt | | Pt | Pt PtOPt OTi O O OTi O | |Pt Ti| Pt Ti O | | PtO Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:10:12 -716.30897 4 35 iter: 2 07:10:32 -1.0 -686.35279 5 8 iter: 3 07:10:50 -1.0 -633.37471 6 4 iter: 4 07:11:11 -1.1 -607.75603 16 10 iter: 5 07:11:30 -1.3 -606.12241 6 5 iter: 6 07:11:50 -1.3 -606.17257 8 12 iter: 7 07:12:10 -1.3 -606.76701 3 8 iter: 8 07:12:31 -1.4 -609.88348 5 13 iter: 9 07:12:51 -1.4 -612.56638 7 10 iter: 10 07:13:11 -1.6 -610.95882 3 8 iter: 11 07:13:30 -1.8 -610.26605 5 6 iter: 12 07:13:49 -2.0 -609.50433 6 5 iter: 13 07:14:08 -2.2 -609.26074 4 4 iter: 14 07:14:27 -2.3 -608.89993 5 4 iter: 15 07:14:45 -2.4 -608.56624 4 4 iter: 16 07:15:04 -2.6 -608.47103 3 3 iter: 17 07:15:22 -2.7 -608.63009 4 3 iter: 18 07:15:41 -2.7 -608.62610 2 3 iter: 19 07:15:59 -2.8 -608.51582 4 3 iter: 20 07:16:17 -2.9 -608.49263 3 2 iter: 21 07:16:36 -3.0 -608.50729 3 2 iter: 22 07:16:54 -3.1 -608.48466 3 2 iter: 23 07:17:12 -3.2 -608.48914 2 2 iter: 24 07:17:30 -3.3 -608.49719 3 2 iter: 25 07:17:48 -3.5 -608.49469 3 2 iter: 26 07:18:07 -3.6 -608.48694 3 2 iter: 27 07:18:25 -3.6 -608.49489 3 2 iter: 28 07:18:43 -3.8 -608.49860 2 2 iter: 29 07:19:01 -4.0 -608.49810 2 2 iter: 30 07:19:20 -4.1 -608.49694 2 2 ------------------------------------ Converged After 30 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -350.07347 Potential: +265.72526 External: +0.00000 XC: -539.11157 Entropy (-ST): -1.81009 Local: +15.86789 ------------------------- Free Energy: -609.40199 Zero Kelvin: -608.49694 Fermi Level: -4.61397 Total Charge: -0.000000 electrons Dipole Moment: [-80.82933748 -63.5704874 0.84444765] Forces in eV/Ang: 0 Ti -0.20946 0.12766 -0.15737 1 Ti -0.11490 0.09859 -4.27913 2 O 0.02342 -0.04036 -1.06725 3 O 0.03130 -0.02752 3.82894 4 O -0.36769 0.01686 -0.86182 5 O 0.48053 -0.00601 -0.90269 6 Ti -0.02546 -0.01090 0.19852 7 Ti -0.02960 -1.70341 2.94327 8 O 0.02852 0.37972 -2.84505 9 O -0.57709 0.14161 3.57328 10 O -0.90429 0.11033 0.99005 11 O 0.95029 -0.01662 0.93279 12 Ti 0.38391 -0.15409 -0.79984 13 Ti 0.11465 -0.01698 -4.31703 14 O -0.02433 0.00461 -1.02869 15 O -0.03454 0.00557 3.92473 16 O -0.52489 -0.00274 -0.90031 17 O 0.41146 0.01755 -0.86182 18 Ti 0.02784 0.00620 0.67527 19 Ti 0.06185 0.00588 4.24093 20 O -0.01758 0.00005 -3.79784 21 O -0.01671 -0.00204 1.03409 22 O -0.41537 -0.03580 0.91694 23 O 0.35545 0.04178 0.93918 24 Ti -0.31129 -0.20910 0.36134 25 Ti -0.12639 0.06416 -4.19419 26 O 0.02527 0.01991 -1.08597 27 O 0.03644 0.01335 3.78320 28 O -0.34264 0.00463 -0.87174 29 O 0.46649 -0.00278 -0.90752 30 Ti -0.03268 0.00201 0.15966 31 Ti -0.19246 -0.39408 1.46942 32 O 0.01093 -0.23321 -2.74704 33 O 0.37902 -0.15270 3.68591 34 O -1.16663 -0.00017 1.06823 35 O 1.44554 -0.02638 0.69169 36 Ti 0.41790 0.12211 -0.78750 37 Ti 0.12673 0.00087 -4.32433 38 O -0.02386 -0.00312 -1.02953 39 O -0.03634 -0.00427 3.92303 40 O -0.52776 -0.00046 -0.89997 41 O 0.40550 0.00528 -0.86295 42 Ti 0.03028 -0.00276 0.67691 43 Ti 0.07606 -0.03148 4.21604 44 O -0.02231 0.00296 -3.79930 45 O 0.01079 -0.00624 1.10317 46 O -0.59885 -0.04663 0.74862 47 O 0.34164 0.00562 0.93827 48 Ti -0.28154 0.02418 -0.69394 49 Ti -0.12189 -0.14118 -4.23142 50 O 0.02402 0.03549 -1.04455 51 O 0.02820 0.02367 3.90900 52 O -0.35725 -0.01149 -0.86634 53 O 0.47326 0.00752 -0.90544 54 Ti -0.02086 0.01184 0.27946 55 Ti -0.04614 1.70353 2.44320 56 O 0.02340 -0.37553 -3.11386 57 O -0.11202 -0.51906 1.67241 58 O -0.98205 -0.09181 1.01166 59 O 1.11971 0.02833 0.91960 60 Ti 0.22631 0.10711 -0.77503 61 Ti 0.12064 0.01428 -4.31795 62 O -0.02388 -0.00566 -1.02972 63 O -0.02953 -0.00722 3.90486 64 O -0.52606 0.00229 -0.90028 65 O 0.40645 -0.01897 -0.86095 66 Ti 0.02176 -0.00728 0.67231 67 Ti 0.09462 0.02404 4.22872 68 O -0.01212 0.00010 -3.79470 69 O -0.02232 0.00800 1.00820 70 O -0.42669 0.06753 0.89657 71 O 0.35281 -0.04454 0.93900 72 Ti -0.20278 -0.01478 -0.74126 73 Ti -0.10887 -0.01577 -4.32203 74 O 0.02445 -0.01879 -1.03883 75 O 0.02541 -0.01207 3.91056 76 O -0.37876 -0.00804 -0.85800 77 O 0.48786 0.00103 -0.89960 78 Ti -0.01977 -0.00394 0.31967 79 Ti -0.04705 0.36441 3.77217 80 O 0.00176 0.21061 -3.19789 81 O 0.00412 0.24347 1.10350 82 O -0.75183 -0.02178 0.95713 83 O 0.78433 -0.00997 0.94054 84 Ti 0.20910 -0.07191 -0.77212 85 Ti 0.10798 0.00354 -4.30819 86 O -0.02319 0.00354 -1.02966 87 O -0.02918 0.00521 3.90092 88 O -0.52291 0.00088 -0.90075 89 O 0.41572 -0.00786 -0.85849 90 Ti 0.01842 0.00410 0.67258 91 Ti 0.02958 -0.00279 4.24164 92 O -0.01047 -0.00203 -3.79782 93 O -0.01701 -0.00532 1.01148 94 O -0.39661 -0.00727 0.92743 95 O 0.37205 -0.00617 0.94049 96 Pt 1.37034 0.92090 -0.28645 97 Pt 0.73467 0.22942 0.17805 98 Pt 1.02249 -0.00116 -0.94255 99 Pt 1.30461 -0.97641 -0.24905 100 Pt -0.31944 0.49936 -0.10341 101 Pt -0.02542 1.01139 -0.95556 102 Pt -0.79023 1.40837 -0.08294 103 Pt -0.70639 -0.55056 0.64614 104 Pt -0.48544 -0.07089 0.70609 105 Pt -0.01415 0.10195 -0.10635 106 Pt 0.01338 -0.94790 -0.92453 107 Pt -1.02923 -0.00158 -1.02419 108 Pt -0.97698 -1.19912 0.04197 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2722 0.0077 11.0742 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9097 -0.0001 10.9364 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3241 2.9628 11.0803 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9112 2.9708 10.9401 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2975 5.9140 10.9710 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9094 5.9426 10.9350 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3038 8.9265 10.9402 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9097 8.9130 10.9352 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.0744 0.0500 14.8642 97 Pt 0.0399 2.0119 12.8899 98 Pt 0.0555 1.9994 16.8281 99 Pt 0.0708 3.9460 14.8663 100 Pt 1.9822 0.0271 12.8747 101 Pt 1.9981 0.0549 16.8274 102 Pt 3.9561 0.0764 14.8753 103 Pt 1.9612 3.9691 12.9153 104 Pt 3.9727 1.9957 12.9186 105 Pt 1.9987 2.0050 14.8740 106 Pt 2.0002 3.9476 16.8291 107 Pt 3.9432 1.9994 16.8237 108 Pt 3.9460 3.9339 14.8821 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | Pt Pt| Pt O | | Pt O O | Pt PtOPt Ti O O Ti O | |Pt Ti| Pt Ti O | | PtO Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:20:21 -718.47033 5 18 iter: 2 07:20:43 -1.1 -750.68205 18 14 iter: 3 07:21:05 -1.1 -667.17514 13 18 iter: 4 07:21:25 -1.3 -642.79254 8 8 iter: 5 07:21:45 -1.5 -625.24804 6 8 iter: 6 07:22:05 -1.7 -622.58910 5 6 iter: 7 07:22:25 -1.9 -616.57290 5 8 iter: 8 07:22:43 -2.0 -615.07766 4 3 iter: 9 07:23:03 -2.1 -611.54126 5 7 iter: 10 07:23:22 -1.9 -611.53526 5 5 iter: 11 07:23:40 -2.3 -610.98867 4 4 iter: 12 07:23:59 -2.2 -610.72707 4 3 iter: 13 07:24:17 -2.4 -610.55533 4 3 iter: 14 07:24:36 -2.6 -610.56404 3 3 iter: 15 07:24:54 -2.6 -610.54199 3 3 iter: 16 07:25:13 -2.6 -610.17743 3 4 iter: 17 07:25:31 -2.6 -610.20108 3 2 iter: 18 07:25:50 -2.7 -610.29696 3 3 iter: 19 07:26:08 -3.0 -610.30254 3 3 iter: 20 07:26:26 -3.1 -610.29170 3 2 iter: 21 07:26:45 -3.2 -610.29428 2 2 iter: 22 07:27:03 -3.4 -610.30418 2 2 iter: 23 07:27:21 -3.5 -610.29986 3 2 iter: 24 07:27:39 -3.7 -610.29700 2 2 iter: 25 07:27:58 -3.8 -610.30227 2 2 iter: 26 07:28:16 -3.8 -610.30410 2 2 iter: 27 07:28:34 -4.0 -610.30120 2 2 iter: 28 07:28:52 -4.1 -610.30145 2 2 ------------------------------------ Converged After 28 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -293.44728 Potential: +212.02872 External: +0.00000 XC: -544.00401 Entropy (-ST): -1.71761 Local: +15.97994 ------------------------- Free Energy: -611.16025 Zero Kelvin: -610.30145 Fermi Level: -4.59704 Total Charge: -0.000000 electrons Dipole Moment: [-101.20279935 -80.28467515 0.76883646] Forces in eV/Ang: 0 Ti -0.31742 0.08850 -0.12155 1 Ti -0.12763 0.09932 -4.28640 2 O 0.02599 -0.04103 -1.06562 3 O 0.03803 -0.02405 3.83750 4 O -0.35417 0.00839 -0.83225 5 O 0.48306 -0.00549 -0.89607 6 Ti -0.02357 0.01169 -0.08445 7 Ti -0.05166 -0.71788 5.09312 8 O 0.02890 0.32846 -2.30403 9 O -0.58605 0.06789 0.20890 10 O -1.08395 0.20271 1.02714 11 O 1.05649 0.02539 0.91746 12 Ti 0.51713 -0.16080 -0.76291 13 Ti 0.12736 -0.01314 -4.32649 14 O -0.02696 0.00279 -1.02759 15 O -0.04274 0.00530 3.92623 16 O -0.52478 -0.00218 -0.89368 17 O 0.39629 0.00900 -0.83294 18 Ti 0.02556 0.00552 0.61143 19 Ti 0.05698 0.01024 5.47426 20 O -0.01689 -0.00522 -3.71948 21 O -0.00715 -0.00236 -0.33993 22 O -0.39124 -0.02622 0.91622 23 O 0.32889 0.04510 0.93494 24 Ti -0.41764 -0.17216 0.38977 25 Ti -0.13509 0.06337 -4.20320 26 O 0.02775 0.02068 -1.08438 27 O 0.04511 0.01020 3.79285 28 O -0.33011 -0.00063 -0.84649 29 O 0.46793 -0.00222 -0.90105 30 Ti -0.03177 -0.01378 -0.10620 31 Ti -0.19112 -0.32339 4.41068 32 O 0.00189 -0.23786 -2.24134 33 O 0.27251 0.07175 0.19550 34 O -1.37276 -0.04169 1.11257 35 O 1.61859 0.01366 0.72179 36 Ti 0.52528 0.15754 -0.74251 37 Ti 0.13580 0.00212 -4.33096 38 O -0.02679 -0.00254 -1.02894 39 O -0.04431 -0.00578 3.92439 40 O -0.52655 0.00017 -0.89359 41 O 0.39119 0.00084 -0.83804 42 Ti 0.02780 -0.00390 0.61487 43 Ti 0.07365 0.00646 5.49487 44 O -0.02271 0.00950 -3.71950 45 O 0.01609 -0.00144 -0.28515 46 O -0.56645 -0.04863 0.74530 47 O 0.32178 0.00031 0.93240 48 Ti -0.36318 0.02248 -0.65635 49 Ti -0.13181 -0.14278 -4.23919 50 O 0.02699 0.03558 -1.04367 51 O 0.03613 0.02390 3.91694 52 O -0.34590 0.00105 -0.83993 53 O 0.47541 0.00706 -0.89865 54 Ti -0.02108 -0.00993 0.01006 55 Ti -0.03127 0.96956 4.87244 56 O 0.03439 -0.32646 -2.82287 57 O -0.11127 -0.10812 -0.27381 58 O -1.09051 -0.14192 1.00057 59 O 1.23532 -0.06090 0.91871 60 Ti 0.31251 0.09621 -0.73091 61 Ti 0.13261 0.01174 -4.32306 62 O -0.02739 -0.00416 -1.03046 63 O -0.03791 -0.00675 3.90481 64 O -0.52576 0.00164 -0.89371 65 O 0.39114 -0.00972 -0.83152 66 Ti 0.01959 -0.00647 0.61113 67 Ti 0.08890 -0.02779 5.51222 68 O -0.01117 0.00349 -3.73101 69 O -0.01341 -0.00032 -0.27274 70 O -0.40068 0.06125 0.89173 71 O 0.33102 -0.05240 0.93282 72 Ti -0.28106 -0.00782 -0.70055 73 Ti -0.12236 -0.01316 -4.32865 74 O 0.02792 -0.01949 -1.03803 75 O 0.03260 -0.01267 3.91392 76 O -0.36515 -0.00892 -0.82791 77 O 0.49076 0.00027 -0.89293 78 Ti -0.01865 0.01160 0.05418 79 Ti -0.05727 -0.00959 5.54557 80 O -0.00312 0.18479 -3.02013 81 O 0.00764 -0.03365 -0.23704 82 O -0.90942 -0.03608 0.97820 83 O 0.92689 -0.01999 0.95150 84 Ti 0.31853 -0.08822 -0.73642 85 Ti 0.12182 0.00119 -4.31510 86 O -0.02609 0.00310 -1.02883 87 O -0.03948 0.00669 3.90785 88 O -0.52351 0.00021 -0.89404 89 O 0.40066 -0.00529 -0.82758 90 Ti 0.01632 0.00518 0.61360 91 Ti 0.02628 0.00378 5.46986 92 O -0.00968 -0.00731 -3.73390 93 O -0.00976 0.00209 -0.27357 94 O -0.36943 -0.01199 0.92200 95 O 0.34112 0.00146 0.93220 96 Pt 0.84376 0.38179 -0.50668 97 Pt 0.17044 0.14164 -0.23512 98 Pt 0.37585 0.00662 -0.28899 99 Pt 0.66306 -0.33256 -0.31694 100 Pt -0.27048 0.05295 -0.51354 101 Pt -0.01069 0.35762 -0.28437 102 Pt -0.23768 0.87491 -0.25259 103 Pt -0.55038 -0.13384 -0.04341 104 Pt -0.06606 -0.15365 0.42544 105 Pt 0.03189 -0.04451 -0.52702 106 Pt 0.01161 -0.20807 -0.19933 107 Pt -0.30199 -0.03412 -0.30665 108 Pt -0.40332 -0.61537 -0.10146 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2008 0.0162 11.1107 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9088 -0.0004 10.8995 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3577 2.9708 11.1156 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9131 2.9706 10.9099 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2839 5.8995 10.9441 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9077 5.9426 10.9060 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3047 8.9233 10.9157 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9085 8.9132 10.9060 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.1790 0.0983 14.8032 97 Pt 0.0625 2.0295 12.8626 98 Pt 0.1034 2.0002 16.7907 99 Pt 0.1538 3.9033 14.8278 100 Pt 1.9490 0.0350 12.8134 101 Pt 1.9968 0.1006 16.7905 102 Pt 3.9253 0.1849 14.8450 103 Pt 1.8935 3.9514 12.9123 104 Pt 3.9632 1.9772 12.9714 105 Pt 2.0025 2.0001 14.8111 106 Pt 2.0016 3.9198 16.8024 107 Pt 3.9039 1.9954 16.7840 108 Pt 3.8949 3.8570 14.8702 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | PtPt| Pt O | | Pt O | Pt PtOPt Ti O O OTi O | |Pt Ti| Pt Ti O | | PtO Ti O O Ti O | | Ti | O O Ti O O | | OOiO Ti OO OOi Ti OO | | TiO | Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:29:52 -634.45031 6 9 iter: 2 07:30:15 -1.3 -708.11521 7 18 iter: 3 07:30:37 -1.2 -647.21023 11 16 iter: 4 07:30:57 -1.4 -625.43409 7 7 iter: 5 07:31:16 -1.7 -617.21846 4 7 iter: 6 07:31:35 -1.9 -616.35614 3 3 iter: 7 07:31:54 -2.0 -614.11081 4 5 iter: 8 07:32:13 -2.1 -613.68622 4 3 iter: 9 07:32:32 -2.2 -611.55082 7 6 iter: 10 07:32:50 -2.3 -611.37083 3 2 iter: 11 07:33:09 -2.4 -610.98994 4 4 iter: 12 07:33:28 -2.5 -610.77362 4 4 iter: 13 07:33:46 -2.7 -610.69431 3 3 iter: 14 07:34:05 -2.8 -610.62180 3 3 iter: 15 07:34:23 -2.8 -610.85008 4 3 iter: 16 07:34:42 -2.8 -610.63770 3 3 iter: 17 07:35:00 -3.0 -610.67240 3 2 iter: 18 07:35:18 -3.2 -610.66638 2 2 iter: 19 07:35:37 -3.3 -610.66974 3 2 iter: 20 07:35:55 -3.4 -610.66360 2 2 iter: 21 07:36:13 -3.5 -610.65869 2 2 iter: 22 07:36:31 -3.7 -610.65927 2 2 iter: 23 07:36:50 -3.8 -610.65524 3 2 iter: 24 07:37:08 -4.0 -610.66382 2 1 iter: 25 07:37:26 -4.1 -610.66204 2 1 ------------------------------------ Converged After 25 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -232.01082 Potential: +156.51282 External: +0.00000 XC: -550.48004 Entropy (-ST): -1.58974 Local: +16.11087 ------------------------- Free Energy: -611.45691 Zero Kelvin: -610.66204 Fermi Level: -4.59081 Total Charge: -0.000000 electrons Dipole Moment: [-118.89190304 -94.03425024 0.79773054] Forces in eV/Ang: 0 Ti -0.31237 0.10159 -0.08564 1 Ti -0.14250 0.10535 -4.28227 2 O 0.02832 -0.04503 -1.06849 3 O 0.03900 -0.02611 3.84027 4 O -0.34787 0.00784 -0.82700 5 O 0.49267 -0.00844 -0.89902 6 Ti -0.02613 0.01970 -0.14376 7 Ti -0.13707 -0.35752 4.95148 8 O 0.04188 0.24319 -2.15022 9 O -0.08753 -0.02535 -0.54000 10 O -1.18992 0.26636 1.08569 11 O 1.08035 -0.00618 0.88017 12 Ti 0.57755 -0.14381 -0.79662 13 Ti 0.14342 -0.01251 -4.32762 14 O -0.03002 0.00057 -1.02780 15 O -0.04868 0.00392 3.93552 16 O -0.53987 -0.00497 -0.89639 17 O 0.39558 0.01046 -0.82686 18 Ti 0.02946 0.00771 0.64796 19 Ti 0.06467 -0.07074 4.75927 20 O -0.01809 -0.00673 -3.78501 21 O -0.01881 -0.00177 0.54128 22 O -0.38480 -0.03360 0.91630 23 O 0.30506 0.04046 0.93494 24 Ti -0.41622 -0.17096 0.45692 25 Ti -0.14854 0.07113 -4.19403 26 O 0.03007 0.02118 -1.08897 27 O 0.04558 0.01133 3.79007 28 O -0.32351 -0.00653 -0.84471 29 O 0.47570 -0.00146 -0.90432 30 Ti -0.03800 -0.01323 -0.12799 31 Ti -0.22095 -0.09779 4.77488 32 O -0.00044 -0.22455 -2.13379 33 O 0.14709 -0.03224 -0.19195 34 O -1.44301 -0.11301 1.15459 35 O 1.64993 0.06300 0.68132 36 Ti 0.53756 0.19817 -0.75484 37 Ti 0.14980 0.00818 -4.32874 38 O -0.02918 -0.00395 -1.02978 39 O -0.04820 -0.00835 3.92825 40 O -0.54105 0.00109 -0.89652 41 O 0.39081 -0.00418 -0.83552 42 Ti 0.03182 -0.00552 0.64317 43 Ti 0.08823 0.08783 4.77938 44 O -0.02503 -0.00179 -3.73988 45 O 0.00810 0.00006 0.37427 46 O -0.57109 -0.05504 0.72961 47 O 0.30371 -0.00272 0.93349 48 Ti -0.36342 -0.00308 -0.65825 49 Ti -0.14043 -0.15234 -4.23146 50 O 0.02845 0.03956 -1.04487 51 O 0.03794 0.02699 3.91817 52 O -0.34400 0.00208 -0.83981 53 O 0.48261 0.00849 -0.90160 54 Ti -0.02513 -0.01657 0.01140 55 Ti -0.01997 0.44186 4.75615 56 O 0.04324 -0.25627 -2.87479 57 O -0.07730 0.25447 0.25603 58 O -1.06583 -0.13376 0.97883 59 O 1.23105 -0.09218 0.89844 60 Ti 0.31344 0.06811 -0.74296 61 Ti 0.14326 0.01274 -4.31732 62 O -0.02978 -0.00218 -1.03161 63 O -0.03951 -0.00467 3.90359 64 O -0.53915 0.00257 -0.89652 65 O 0.39371 -0.01142 -0.82830 66 Ti 0.02292 -0.00830 0.63780 67 Ti 0.09869 -0.03183 4.87214 68 O -0.01196 0.00467 -3.75909 69 O -0.02162 0.00445 0.36315 70 O -0.40198 0.07076 0.88744 71 O 0.32257 -0.05865 0.93583 72 Ti -0.29468 -0.00387 -0.71041 73 Ti -0.13339 -0.01720 -4.32637 74 O 0.03052 -0.02019 -1.04012 75 O 0.03500 -0.01394 3.91536 76 O -0.36251 -0.00533 -0.82423 77 O 0.49969 0.00075 -0.89564 78 Ti -0.02345 0.00927 0.01037 79 Ti -0.07709 -0.20395 5.09427 80 O 0.00281 0.17996 -3.03309 81 O 0.02300 0.02744 0.36056 82 O -0.95123 -0.04140 0.99475 83 O 0.95348 -0.01040 0.95089 84 Ti 0.36717 -0.11868 -0.76397 85 Ti 0.13324 -0.00677 -4.31261 86 O -0.02846 0.00482 -1.02901 87 O -0.04532 0.00865 3.91890 88 O -0.53731 0.00082 -0.89680 89 O 0.40246 0.00127 -0.82323 90 Ti 0.01924 0.00664 0.64118 91 Ti 0.03066 0.00372 4.83203 92 O -0.01000 0.00397 -3.75110 93 O -0.01570 -0.00099 0.36207 94 O -0.37011 -0.01091 0.92459 95 O 0.32682 0.01591 0.93427 96 Pt -0.00771 -0.30715 -0.52153 97 Pt -0.48874 -0.09041 -0.94076 98 Pt -0.07844 0.09825 0.06869 99 Pt -0.27995 0.27330 0.03606 100 Pt -0.29816 -0.20019 -0.63947 101 Pt 0.05696 -0.25154 0.32576 102 Pt 0.40703 -0.28677 -0.16478 103 Pt 0.20219 0.36822 -1.01492 104 Pt 0.25504 0.18754 -0.82028 105 Pt -0.25959 -0.01039 -0.15552 106 Pt 0.03461 0.26886 0.32582 107 Pt 0.27890 0.01907 0.52048 108 Pt 0.17088 0.23724 -0.19851 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1666 0.0178 11.0920 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9070 -0.0006 10.9295 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3820 2.9709 11.1231 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9145 2.9705 10.9299 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2728 5.9122 10.9577 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9054 5.9430 10.9253 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3068 8.9248 10.9367 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9068 8.9132 10.9253 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.2201 0.0950 14.7406 97 Pt 0.0356 2.0297 12.7819 98 Pt 0.1176 2.0079 16.7799 99 Pt 0.1661 3.9060 14.8159 100 Pt 1.9135 0.0240 12.7423 101 Pt 2.0005 0.1008 16.7994 102 Pt 3.9429 0.2063 14.8213 103 Pt 1.8824 3.9715 12.8360 104 Pt 3.9779 1.9845 12.9304 105 Pt 1.9841 1.9977 14.7761 106 Pt 2.0048 3.9276 16.8150 107 Pt 3.9082 1.9953 16.8063 108 Pt 3.8868 3.8438 14.8509 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | PtPt| Pt O | | Pt O O | |Pt PtOPt Ti O O Ti O | |Pt Ti| Pt Ti O | | O Ti O O Ti O | | TPt| O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:38:25 -611.34308 4 6 iter: 2 07:38:44 -2.5 -610.96945 3 4 iter: 3 07:39:02 -2.7 -611.00417 3 2 iter: 4 07:39:20 -2.9 -610.99881 3 2 iter: 5 07:39:39 -3.0 -610.95016 3 2 iter: 6 07:39:57 -3.0 -610.95826 2 2 iter: 7 07:40:16 -3.1 -610.98021 3 2 iter: 8 07:40:34 -3.2 -610.96514 3 3 iter: 9 07:40:53 -3.4 -610.97023 1 2 iter: 10 07:41:11 -3.6 -610.96552 3 2 iter: 11 07:41:29 -3.7 -610.96730 1 2 iter: 12 07:41:48 -3.8 -610.96778 1 2 iter: 13 07:42:06 -4.0 -610.96816 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -250.34427 Potential: +172.64256 External: +0.00000 XC: -548.53895 Entropy (-ST): -1.56415 Local: +16.05457 ------------------------- Free Energy: -611.75023 Zero Kelvin: -610.96816 Fermi Level: -4.59285 Total Charge: -0.000000 electrons Dipole Moment: [-119.9492818 -93.82319319 0.78654389] Forces in eV/Ang: 0 Ti -0.28336 0.12217 0.00094 1 Ti -0.13692 0.11562 -4.27865 2 O 0.02704 -0.04844 -1.07149 3 O 0.03584 -0.02900 3.83608 4 O -0.34066 0.00733 -0.82771 5 O 0.47927 -0.00628 -0.89723 6 Ti -0.02761 0.01616 -0.14056 7 Ti -0.17004 -0.72127 5.03980 8 O 0.05416 0.29595 -2.19922 9 O 0.22047 -0.07514 -0.62409 10 O -1.19838 0.28242 1.10059 11 O 1.06187 -0.05220 0.84292 12 Ti 0.59210 -0.15236 -0.79435 13 Ti 0.13782 -0.01545 -4.33039 14 O -0.02922 0.00239 -1.02712 15 O -0.04732 0.00495 3.93703 16 O -0.53305 -0.00216 -0.89404 17 O 0.39526 0.01105 -0.82750 18 Ti 0.03185 0.00562 0.62435 19 Ti 0.07263 0.04817 5.29641 20 O -0.01991 -0.00478 -3.72918 21 O 0.00221 0.00547 -0.10080 22 O -0.39946 -0.03484 0.91686 23 O 0.30153 0.04536 0.93124 24 Ti -0.43549 -0.22519 0.59672 25 Ti -0.14410 0.07971 -4.18131 26 O 0.02963 0.02288 -1.09463 27 O 0.04391 0.01267 3.77836 28 O -0.31408 -0.00399 -0.84512 29 O 0.46119 -0.00275 -0.90293 30 Ti -0.04229 -0.01328 -0.14728 31 Ti -0.24169 -0.05396 4.56989 32 O 0.00282 -0.23586 -2.09489 33 O 0.03226 0.09592 -0.42907 34 O -1.46176 -0.13298 1.15697 35 O 1.69848 0.10758 0.62386 36 Ti 0.55515 0.19282 -0.74587 37 Ti 0.14567 0.00694 -4.33317 38 O -0.02814 -0.00443 -1.02896 39 O -0.04827 -0.00806 3.93273 40 O -0.53486 0.00020 -0.89391 41 O 0.39002 -0.00095 -0.83368 42 Ti 0.03431 -0.00317 0.62233 43 Ti 0.10539 -0.04470 5.31500 44 O -0.02856 0.00963 -3.72808 45 O -0.00812 0.00647 -0.03395 46 O -0.61249 -0.06867 0.69583 47 O 0.30393 0.00154 0.93295 48 Ti -0.37675 0.00540 -0.63724 49 Ti -0.13734 -0.17063 -4.22315 50 O 0.02750 0.04277 -1.04563 51 O 0.03769 0.02900 3.92058 52 O -0.33459 0.00296 -0.83901 53 O 0.46906 0.00808 -0.90001 54 Ti -0.02738 -0.01407 -0.01707 55 Ti -0.03423 0.67601 4.93601 56 O 0.05177 -0.31431 -2.83079 57 O -0.05327 -0.02408 0.02782 58 O -1.10155 -0.10895 0.98218 59 O 1.29243 -0.09413 0.88912 60 Ti 0.32422 0.08577 -0.73438 61 Ti 0.14043 0.01545 -4.32149 62 O -0.02926 -0.00369 -1.03089 63 O -0.03892 -0.00632 3.90476 64 O -0.53351 0.00114 -0.89408 65 O 0.39117 -0.01257 -0.82627 66 Ti 0.02551 -0.00683 0.62017 67 Ti 0.11410 -0.01868 5.29692 68 O -0.01262 0.00303 -3.73655 69 O 0.00010 -0.00428 -0.02240 70 O -0.41470 0.08582 0.88155 71 O 0.32278 -0.06583 0.93455 72 Ti -0.27893 0.00912 -0.69553 73 Ti -0.12965 -0.01687 -4.32913 74 O 0.02997 -0.02245 -1.04096 75 O 0.03224 -0.01616 3.91268 76 O -0.35401 -0.00879 -0.82301 77 O 0.48771 0.00046 -0.89343 78 Ti -0.02638 0.01107 0.00849 79 Ti -0.09793 0.02964 5.36942 80 O 0.00704 0.20197 -2.96265 81 O 0.01796 0.02765 -0.13600 82 O -0.94874 -0.04756 0.99523 83 O 0.94093 0.00258 0.93676 84 Ti 0.37234 -0.12554 -0.75569 85 Ti 0.12943 -0.00540 -4.31509 86 O -0.02732 0.00524 -1.02822 87 O -0.04483 0.00922 3.91952 88 O -0.53117 0.00055 -0.89454 89 O 0.40055 0.00018 -0.82170 90 Ti 0.02121 0.00484 0.62370 91 Ti 0.03347 0.00415 5.25271 92 O -0.01045 -0.00674 -3.74209 93 O 0.00145 -0.00594 -0.01649 94 O -0.38179 -0.01824 0.92421 95 O 0.32342 0.01606 0.92996 96 Pt -0.16563 -0.29074 -0.25509 97 Pt -0.15258 0.13867 -0.77026 98 Pt 0.00169 0.02078 -0.00571 99 Pt -0.02971 0.12104 -0.28369 100 Pt -0.24258 0.09014 -0.22645 101 Pt 0.04805 -0.11188 0.11252 102 Pt 0.10187 0.01404 -0.13982 103 Pt -0.01121 0.03095 -0.53752 104 Pt 0.01345 0.04117 -0.26937 105 Pt 0.20604 0.17437 -0.27541 106 Pt 0.15910 0.11066 0.12525 107 Pt 0.05720 0.03419 0.20798 108 Pt -0.12271 -0.04688 -0.13742 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1523 0.0094 11.0157 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9054 0.0000 10.9412 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4214 2.9882 11.1053 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9148 2.9714 10.9472 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2491 5.9093 10.9879 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9028 5.9426 10.9432 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3120 8.9332 10.9381 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9051 8.9122 10.9442 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.2674 0.0628 14.6230 97 Pt -0.0009 2.0613 12.5702 98 Pt 0.1536 2.0185 16.7495 99 Pt 0.2067 3.9082 14.7430 100 Pt 1.8279 0.0382 12.6244 101 Pt 2.0117 0.1039 16.8070 102 Pt 3.9597 0.2698 14.7676 103 Pt 1.8462 3.9837 12.6808 104 Pt 3.9851 1.9929 12.8676 105 Pt 2.0055 2.0267 14.6804 106 Pt 2.0364 3.9363 16.8310 107 Pt 3.9005 2.0004 16.8412 108 Pt 3.8342 3.7916 14.8073 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt | | | | | PtPt| Pt | | Pt O O | |Pt PtOPt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Pt | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:43:09 -669.54693 10 21 iter: 2 07:43:34 -1.2 -635.81863 19 25 iter: 3 07:43:56 -1.4 -632.04838 14 17 iter: 4 07:44:16 -1.5 -623.92967 4 7 iter: 5 07:44:36 -1.8 -620.42867 5 6 iter: 6 07:44:55 -1.9 -616.61066 7 6 iter: 7 07:45:15 -2.0 -634.08311 4 8 iter: 8 07:45:35 -1.3 -614.13700 3 7 iter: 9 07:45:54 -1.8 -612.79307 6 8 iter: 10 07:46:13 -2.2 -612.23301 3 4 iter: 11 07:46:32 -2.3 -612.55660 5 5 iter: 12 07:46:51 -2.3 -612.22594 3 3 iter: 13 07:47:10 -2.4 -612.28509 4 3 iter: 14 07:47:29 -2.4 -611.88077 4 4 iter: 15 07:47:47 -2.5 -611.64978 4 3 iter: 16 07:48:06 -2.6 -611.27560 4 5 iter: 17 07:48:25 -2.6 -611.31773 3 2 iter: 18 07:48:43 -2.8 -611.29881 3 3 iter: 19 07:49:02 -2.9 -611.28297 2 3 iter: 20 07:49:20 -2.9 -611.29807 3 2 iter: 21 07:49:39 -3.0 -611.32984 3 3 iter: 22 07:49:57 -3.2 -611.31809 2 2 iter: 23 07:50:16 -3.3 -611.30789 2 2 iter: 24 07:50:34 -3.4 -611.31760 3 2 iter: 25 07:50:52 -3.5 -611.31584 2 2 iter: 26 07:51:11 -3.7 -611.30588 2 2 iter: 27 07:51:29 -3.7 -611.31095 2 2 iter: 28 07:51:47 -3.8 -611.31230 2 2 iter: 29 07:52:06 -4.0 -611.31082 2 2 iter: 30 07:52:24 -4.2 -611.31038 2 1 ------------------------------------ Converged After 30 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -268.66830 Potential: +188.88054 External: +0.00000 XC: -546.87746 Entropy (-ST): -1.45475 Local: +16.08221 ------------------------- Free Energy: -612.03776 Zero Kelvin: -611.31038 Fermi Level: -4.59836 Total Charge: -0.000000 electrons Dipole Moment: [-122.04380185 -93.89213278 0.79959151] Forces in eV/Ang: 0 Ti -0.20080 0.17210 0.16137 1 Ti -0.13541 0.15282 -4.27124 2 O 0.02634 -0.07007 -1.08214 3 O 0.03185 -0.04579 3.82245 4 O -0.32792 0.00135 -0.83050 5 O 0.46433 -0.01036 -0.89688 6 Ti -0.03663 0.01971 -0.09937 7 Ti -0.14566 -1.11719 4.51874 8 O 0.07307 0.35555 -2.37509 9 O 0.25790 -0.00259 0.31200 10 O -1.15663 0.27548 1.08731 11 O 1.02206 -0.14683 0.77444 12 Ti 0.57134 -0.16977 -0.78687 13 Ti 0.13658 -0.01182 -4.33005 14 O -0.02964 0.00102 -1.02899 15 O -0.04524 0.00446 3.93424 16 O -0.53569 -0.00520 -0.89291 17 O 0.39936 0.00733 -0.83015 18 Ti 0.04310 0.01072 0.60978 19 Ti 0.08945 -0.03396 5.63552 20 O -0.02536 -0.00525 -3.73406 21 O 0.01250 -0.01178 -0.37740 22 O -0.41782 -0.05569 0.91947 23 O 0.29517 0.03858 0.92852 24 Ti -0.44513 -0.29390 0.97605 25 Ti -0.14299 0.12638 -4.13025 26 O 0.03145 0.02961 -1.11635 27 O 0.03974 0.01298 3.73617 28 O -0.29335 -0.00201 -0.85305 29 O 0.43941 -0.00477 -0.90523 30 Ti -0.05838 -0.01633 -0.12913 31 Ti -0.25849 0.19088 3.87918 32 O 0.01642 -0.30981 -2.09451 33 O -0.13346 0.09145 -0.54507 34 O -1.46048 -0.14060 1.13780 35 O 1.84666 0.13823 0.47915 36 Ti 0.55277 0.19487 -0.73370 37 Ti 0.14502 0.00647 -4.33094 38 O -0.02853 -0.00275 -1.03055 39 O -0.04820 -0.00620 3.93165 40 O -0.53800 -0.00022 -0.89300 41 O 0.39353 0.00333 -0.83616 42 Ti 0.04702 -0.00415 0.61246 43 Ti 0.13216 0.01782 5.60703 44 O -0.03609 0.00373 -3.71716 45 O -0.00586 -0.01381 -0.38252 46 O -0.71415 -0.12450 0.61015 47 O 0.29852 0.00859 0.93057 48 Ti -0.39807 -0.05294 -0.59565 49 Ti -0.14203 -0.23934 -4.18243 50 O 0.02782 0.06127 -1.05181 51 O 0.03926 0.04374 3.91766 52 O -0.31272 0.01088 -0.84319 53 O 0.44970 0.01226 -0.90178 54 Ti -0.03418 -0.01433 -0.03792 55 Ti -0.06776 1.08477 4.94288 56 O 0.06409 -0.34503 -2.70705 57 O -0.01953 -0.06925 -0.42392 58 O -1.08795 -0.04690 0.96241 59 O 1.32613 -0.06982 0.81386 60 Ti 0.33340 0.06647 -0.72512 61 Ti 0.14432 0.01291 -4.32190 62 O -0.03016 -0.00264 -1.03194 63 O -0.03911 -0.00466 3.90344 64 O -0.53700 0.00303 -0.89314 65 O 0.39019 -0.00711 -0.82922 66 Ti 0.03467 -0.01230 0.60871 67 Ti 0.15342 0.00539 5.66195 68 O -0.01621 0.00369 -3.72839 69 O 0.01597 0.00654 -0.45190 70 O -0.43098 0.13651 0.85931 71 O 0.30886 -0.06556 0.93021 72 Ti -0.25775 0.05271 -0.68484 73 Ti -0.13209 -0.02888 -4.33319 74 O 0.03103 -0.02950 -1.04495 75 O 0.02973 -0.02314 3.91381 76 O -0.33800 -0.01583 -0.82506 77 O 0.47564 0.00251 -0.89223 78 Ti -0.03511 0.01287 0.03376 79 Ti -0.14631 -0.06857 5.64329 80 O 0.01301 0.22769 -2.95553 81 O 0.01376 -0.11113 -0.16845 82 O -0.98079 -0.07639 1.01360 83 O 0.95613 0.02228 0.92737 84 Ti 0.36822 -0.09474 -0.75059 85 Ti 0.13201 -0.00644 -4.31653 86 O -0.02750 0.00399 -1.02885 87 O -0.04483 0.00696 3.92082 88 O -0.53399 0.00251 -0.89353 89 O 0.40019 -0.00310 -0.82403 90 Ti 0.02822 0.00624 0.60772 91 Ti 0.04085 -0.00241 5.65203 92 O -0.01262 0.00040 -3.72314 93 O 0.01505 0.01694 -0.46662 94 O -0.38830 -0.01968 0.92028 95 O 0.30919 0.01700 0.92326 96 Pt -0.12113 0.27467 0.36262 97 Pt 0.12253 0.22519 -0.44904 98 Pt 0.28973 -0.01429 -0.45597 99 Pt 0.10749 -0.11666 -0.28429 100 Pt 0.09400 0.23066 -0.36267 101 Pt -0.03275 0.20789 -0.40410 102 Pt 0.00992 -0.07490 0.13791 103 Pt 0.04928 -0.00021 -0.35387 104 Pt 0.15731 -0.05682 -0.31010 105 Pt -0.96229 -0.64651 0.14010 106 Pt 0.03223 -0.02403 -0.06468 107 Pt -0.09309 -0.06111 0.03758 108 Pt 0.19143 0.39426 0.00421 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1617 0.0009 10.9838 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9048 -0.0006 10.9251 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4515 3.0147 11.0459 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9146 2.9709 10.9347 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2209 5.8991 10.9860 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9014 5.9430 10.9231 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3193 8.9315 10.9321 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9047 8.9129 10.9235 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.3103 0.0603 14.5326 97 Pt -0.0275 2.1188 12.2910 98 Pt 0.2271 2.0292 16.6640 99 Pt 0.2640 3.8959 14.6356 100 Pt 1.7438 0.0784 12.4545 101 Pt 2.0204 0.1321 16.7698 102 Pt 3.9789 0.3314 14.7246 103 Pt 1.8131 3.9979 12.4724 104 Pt 4.0101 1.9975 12.7622 105 Pt 1.9198 1.9871 14.5943 106 Pt 2.0732 3.9408 16.8396 107 Pt 3.8803 1.9993 16.8824 108 Pt 3.7973 3.7769 14.7604 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | | | PtPt| Pt O | | Pt O O | |Pt PtOPt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Pt | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:53:26 -647.17955 7 17 iter: 2 07:53:48 -1.5 -630.17969 5 13 iter: 3 07:54:09 -1.5 -620.64940 5 12 iter: 4 07:54:28 -1.9 -617.75267 3 5 iter: 5 07:54:48 -2.1 -615.42214 5 6 iter: 6 07:55:07 -2.2 -613.26570 4 6 iter: 7 07:55:26 -2.0 -612.41414 4 5 iter: 8 07:55:45 -2.4 -611.96718 3 4 iter: 9 07:56:04 -2.3 -612.18604 4 4 iter: 10 07:56:23 -2.5 -612.24218 3 3 iter: 11 07:56:41 -2.5 -611.83118 3 3 iter: 12 07:57:00 -2.6 -611.79985 2 3 iter: 13 07:57:19 -2.5 -611.56771 3 3 iter: 14 07:57:37 -2.9 -611.51906 3 3 iter: 15 07:57:56 -3.0 -611.51792 2 3 iter: 16 07:58:15 -3.2 -611.54249 3 2 iter: 17 07:58:33 -3.3 -611.55171 2 2 iter: 18 07:58:51 -3.4 -611.53271 3 2 iter: 19 07:59:10 -3.6 -611.53804 2 2 iter: 20 07:59:28 -3.7 -611.54395 3 2 iter: 21 07:59:47 -3.8 -611.53926 2 2 iter: 22 08:00:05 -3.9 -611.53674 2 2 iter: 23 08:00:23 -4.0 -611.53866 2 2 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -272.45046 Potential: +192.51982 External: +0.00000 XC: -547.01584 Entropy (-ST): -1.34176 Local: +16.07870 ------------------------- Free Energy: -612.20954 Zero Kelvin: -611.53866 Fermi Level: -4.60884 Total Charge: -0.000000 electrons Dipole Moment: [-125.59875199 -98.27705291 0.84394873] Forces in eV/Ang: 0 Ti -0.10545 0.20744 0.34852 1 Ti -0.14208 0.20327 -4.26206 2 O 0.02595 -0.10008 -1.09572 3 O 0.02781 -0.07067 3.80032 4 O -0.30300 -0.00336 -0.83103 5 O 0.44455 -0.01076 -0.89971 6 Ti -0.05364 0.02679 -0.07974 7 Ti -0.10284 -1.43118 4.08834 8 O 0.08234 0.40704 -2.44644 9 O 0.51906 0.03738 0.44142 10 O -1.15061 0.27567 1.07869 11 O 1.07193 -0.22534 0.71113 12 Ti 0.58316 -0.18342 -0.78832 13 Ti 0.14270 -0.01337 -4.33598 14 O -0.03059 0.00053 -1.02844 15 O -0.04427 0.00369 3.94003 16 O -0.54532 -0.00414 -0.89442 17 O 0.40273 0.00488 -0.83005 18 Ti 0.06151 0.01166 0.62798 19 Ti 0.12364 0.02946 5.26295 20 O -0.03188 -0.01006 -3.75095 21 O 0.00035 -0.00645 -0.08587 22 O -0.42923 -0.07030 0.92106 23 O 0.27919 0.03931 0.92763 24 Ti -0.44190 -0.18029 1.08428 25 Ti -0.14562 0.19997 -4.05349 26 O 0.03373 0.03467 -1.14557 27 O 0.03399 -0.00203 3.69260 28 O -0.26161 -0.00625 -0.86069 29 O 0.40954 -0.00759 -0.91104 30 Ti -0.08076 -0.01498 -0.09189 31 Ti -0.32962 0.20583 3.19542 32 O 0.02547 -0.36982 -2.18902 33 O -0.17546 -0.13826 -0.03531 34 O -1.46990 -0.17056 1.11405 35 O 2.12188 0.08152 0.22040 36 Ti 0.54707 0.22684 -0.72893 37 Ti 0.14795 0.00999 -4.33394 38 O -0.02864 -0.00410 -1.03007 39 O -0.04734 -0.00729 3.93559 40 O -0.54702 -0.00071 -0.89417 41 O 0.39949 -0.00002 -0.83699 42 Ti 0.06783 -0.00174 0.62668 43 Ti 0.14790 0.01041 5.30485 44 O -0.04473 0.00699 -3.72514 45 O 0.00411 -0.00354 -0.09203 46 O -0.86368 -0.22326 0.52893 47 O 0.29416 0.00638 0.92950 48 Ti -0.41545 -0.15373 -0.54551 49 Ti -0.14778 -0.33181 -4.11664 50 O 0.02760 0.08627 -1.05944 51 O 0.04003 0.06609 3.89997 52 O -0.28403 0.01469 -0.85085 53 O 0.42198 0.01289 -0.90756 54 Ti -0.04381 -0.01888 0.01069 55 Ti -0.12971 1.48788 4.16245 56 O 0.07786 -0.38031 -2.65285 57 O 0.05390 0.04726 -0.20752 58 O -1.03394 0.02655 0.93315 59 O 1.33585 -0.02719 0.65151 60 Ti 0.32458 0.03513 -0.73056 61 Ti 0.14783 0.01422 -4.32288 62 O -0.03109 -0.00239 -1.03097 63 O -0.03755 -0.00286 3.90290 64 O -0.54601 0.00073 -0.89427 65 O 0.39541 -0.00416 -0.83627 66 Ti 0.05066 -0.01426 0.62818 67 Ti 0.22311 -0.06137 5.32127 68 O -0.02369 0.01348 -3.76087 69 O -0.00545 0.00792 0.01885 70 O -0.46532 0.19738 0.81444 71 O 0.29908 -0.07218 0.92807 72 Ti -0.26874 0.06928 -0.69214 73 Ti -0.13829 -0.05575 -4.33438 74 O 0.03277 -0.03431 -1.04807 75 O 0.02842 -0.02918 3.91846 76 O -0.31486 -0.01236 -0.82876 77 O 0.45889 0.00491 -0.89432 78 Ti -0.04922 0.00797 0.03813 79 Ti -0.20929 -0.12682 5.54334 80 O 0.01775 0.25262 -2.93714 81 O -0.00040 -0.12964 -0.05338 82 O -1.00282 -0.10481 1.03253 83 O 0.97275 0.06054 0.91716 84 Ti 0.38358 -0.08400 -0.76016 85 Ti 0.13837 -0.00997 -4.31909 86 O -0.02814 0.00610 -1.02685 87 O -0.04656 0.00742 3.92818 88 O -0.54353 0.00470 -0.89550 89 O 0.40286 0.00236 -0.82872 90 Ti 0.04134 0.00450 0.63022 91 Ti 0.06589 -0.00185 5.23220 92 O -0.01722 -0.00477 -3.75773 93 O -0.00053 0.00435 0.02512 94 O -0.40235 -0.00522 0.91498 95 O 0.29742 0.02585 0.92065 96 Pt -0.88039 -0.49359 0.41369 97 Pt 0.16828 0.28494 0.13279 98 Pt -0.16587 0.17503 -0.18660 99 Pt -0.17587 0.30345 -0.44015 100 Pt -0.23832 0.30581 0.04645 101 Pt 0.13228 -0.13789 -0.38274 102 Pt -0.07959 0.18604 0.15814 103 Pt 0.19013 -0.09405 0.27072 104 Pt -0.20488 -0.02110 0.79605 105 Pt 1.10387 0.23957 -0.51593 106 Pt 0.02359 0.01573 -0.27876 107 Pt -0.14874 0.02519 -0.47308 108 Pt -0.41255 -0.37221 -0.17638 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2056 0.0040 11.0239 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9049 -0.0016 10.9233 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4334 3.0043 11.0270 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9149 2.9701 10.9264 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2254 5.9077 10.9636 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9013 5.9440 10.9196 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3196 8.9189 10.9354 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9049 8.9138 10.9197 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.2385 0.0316 14.5760 97 Pt -0.0203 2.1380 12.2910 98 Pt 0.2178 2.0420 16.6426 99 Pt 0.2411 3.9202 14.6089 100 Pt 1.7351 0.0992 12.4459 101 Pt 2.0283 0.1219 16.7384 102 Pt 3.9829 0.3233 14.7437 103 Pt 1.8395 4.0002 12.4741 104 Pt 4.0072 1.9987 12.7919 105 Pt 1.9531 1.9779 14.5745 106 Pt 2.0719 3.9471 16.8249 107 Pt 3.8760 1.9988 16.8606 108 Pt 3.7881 3.7791 14.7496 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | | | PtPt| Pt O | | Pt O O | |Pt PtOPt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Pt | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:01:23 -612.11169 3 6 iter: 2 08:01:42 -2.5 -611.77044 3 3 iter: 3 08:02:01 -2.9 -611.72822 3 2 iter: 4 08:02:19 -3.0 -611.72471 2 2 iter: 5 08:02:38 -3.1 -611.71232 3 2 iter: 6 08:02:56 -3.1 -611.70651 3 2 iter: 7 08:03:15 -3.2 -611.71006 2 3 iter: 8 08:03:34 -3.3 -611.70311 2 2 iter: 9 08:03:52 -3.5 -611.70457 2 2 iter: 10 08:04:10 -3.6 -611.70639 2 2 iter: 11 08:04:29 -3.8 -611.70193 2 2 iter: 12 08:04:47 -3.9 -611.70384 2 2 iter: 13 08:05:06 -4.0 -611.70566 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.21183 Potential: +199.49476 External: +0.00000 XC: -546.36123 Entropy (-ST): -1.35271 Local: +16.04899 ------------------------- Free Energy: -612.38202 Zero Kelvin: -611.70566 Fermi Level: -4.61500 Total Charge: -0.000000 electrons Dipole Moment: [-123.76390903 -97.05795742 0.8348041 ] Forces in eV/Ang: 0 Ti -0.11100 0.23522 0.36849 1 Ti -0.14784 0.20736 -4.26631 2 O 0.02704 -0.10237 -1.09526 3 O 0.02833 -0.07340 3.80356 4 O -0.29771 0.00010 -0.82931 5 O 0.44444 -0.01121 -0.90055 6 Ti -0.05578 0.02343 -0.10067 7 Ti -0.09699 -1.29893 4.49535 8 O 0.06331 0.40219 -2.34340 9 O 0.32414 0.02179 -0.00276 10 O -1.16855 0.26410 1.07138 11 O 1.15242 -0.18435 0.74750 12 Ti 0.57385 -0.17576 -0.79262 13 Ti 0.14783 -0.01402 -4.33438 14 O -0.03132 0.00191 -1.02700 15 O -0.04587 0.00440 3.94287 16 O -0.54807 -0.00447 -0.89552 17 O 0.39977 0.00671 -0.82863 18 Ti 0.06203 0.01138 0.63960 19 Ti 0.12489 0.04149 5.18766 20 O -0.03251 -0.00369 -3.75803 21 O -0.00522 0.01415 0.05367 22 O -0.41167 -0.07111 0.91603 23 O 0.26651 0.03925 0.92568 24 Ti -0.44858 -0.17253 1.10332 25 Ti -0.15235 0.20610 -4.05051 26 O 0.03421 0.03516 -1.14602 27 O 0.03576 -0.00290 3.68425 28 O -0.25587 -0.00933 -0.85801 29 O 0.40876 -0.00724 -0.91212 30 Ti -0.07741 -0.01124 -0.10022 31 Ti -0.35617 -0.13002 3.30807 32 O 0.02544 -0.33166 -2.22915 33 O -0.04619 -0.17949 0.50248 34 O -1.45411 -0.15650 1.10994 35 O 2.15047 0.01416 0.22095 36 Ti 0.55240 0.21803 -0.74677 37 Ti 0.15421 0.00671 -4.33469 38 O -0.02917 -0.00418 -1.02855 39 O -0.04827 -0.00704 3.93994 40 O -0.55033 0.00010 -0.89489 41 O 0.39673 -0.00192 -0.83480 42 Ti 0.06844 -0.00396 0.63694 43 Ti 0.15845 -0.06411 5.19519 44 O -0.04592 0.01002 -3.74686 45 O 0.00536 0.01732 0.11539 46 O -0.85340 -0.23088 0.53104 47 O 0.28235 0.00851 0.92986 48 Ti -0.40778 -0.14836 -0.55996 49 Ti -0.15046 -0.34003 -4.11369 50 O 0.02816 0.08868 -1.05863 51 O 0.03951 0.06721 3.90412 52 O -0.28163 0.00925 -0.84987 53 O 0.42103 0.01474 -0.90876 54 Ti -0.04215 -0.01792 0.03697 55 Ti -0.14816 1.46306 3.89853 56 O 0.07492 -0.40608 -2.73477 57 O 0.06618 -0.04687 0.16596 58 O -1.05330 0.00709 0.95435 59 O 1.34543 -0.01774 0.66382 60 Ti 0.31864 0.05932 -0.73961 61 Ti 0.15016 0.01673 -4.32288 62 O -0.03141 -0.00325 -1.02986 63 O -0.03736 -0.00417 3.90597 64 O -0.54877 0.00223 -0.89504 65 O 0.39676 -0.00957 -0.83706 66 Ti 0.05083 -0.01407 0.63543 67 Ti 0.23160 -0.01591 5.20371 68 O -0.02422 0.00762 -3.76363 69 O -0.01693 -0.00995 0.09445 70 O -0.46734 0.20505 0.81338 71 O 0.29423 -0.07336 0.93056 72 Ti -0.28385 0.02982 -0.69712 73 Ti -0.14162 -0.05768 -4.33850 74 O 0.03338 -0.03516 -1.04696 75 O 0.03009 -0.02844 3.92556 76 O -0.31324 -0.00596 -0.82782 77 O 0.45879 0.00323 -0.89508 78 Ti -0.04788 0.00676 0.02606 79 Ti -0.19843 0.01590 5.31823 80 O 0.01443 0.25307 -2.92754 81 O -0.01868 0.09064 -0.15088 82 O -0.96482 -0.09878 1.01910 83 O 0.94195 0.06897 0.90711 84 Ti 0.37988 -0.10401 -0.76187 85 Ti 0.14160 -0.00842 -4.31779 86 O -0.02879 0.00554 -1.02603 87 O -0.04719 0.00792 3.92787 88 O -0.54603 0.00291 -0.89645 89 O 0.40351 0.00550 -0.82853 90 Ti 0.04135 0.00668 0.64169 91 Ti 0.06828 0.01619 5.15083 92 O -0.01753 -0.00799 -3.76787 93 O -0.01009 -0.01819 0.10375 94 O -0.39605 0.00191 0.91625 95 O 0.29212 0.02361 0.92238 96 Pt 0.08431 0.19932 -0.05330 97 Pt 0.16396 0.32218 0.16476 98 Pt 0.06778 0.06461 -0.47703 99 Pt 0.29214 -0.19643 -0.46375 100 Pt -0.61727 0.22062 0.44169 101 Pt -0.07543 -0.03519 -0.35631 102 Pt 0.10426 0.02226 0.09237 103 Pt 0.05275 -0.08292 0.32207 104 Pt 0.00951 -0.01628 0.17695 105 Pt -0.40023 0.03500 -0.33251 106 Pt -0.03615 -0.01766 -0.24132 107 Pt -0.11226 0.12431 -0.29468 108 Pt -0.27659 -0.13478 -0.10441 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2792 0.0096 11.0432 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9038 -0.0012 10.9317 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4176 2.9747 11.0457 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9163 2.9711 10.9308 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2326 5.9183 10.9536 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8984 5.9440 10.9264 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3189 8.9146 10.9235 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9035 8.9129 10.9272 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.1835 0.0196 14.5904 97 Pt -0.0082 2.1977 12.2645 98 Pt 0.2208 2.0666 16.5597 99 Pt 0.2524 3.9280 14.5180 100 Pt 1.6394 0.1425 12.4507 101 Pt 2.0301 0.1049 16.6683 102 Pt 4.0099 0.3228 14.7642 103 Pt 1.8708 4.0039 12.4703 104 Pt 4.0146 2.0010 12.8205 105 Pt 1.9292 1.9664 14.4983 106 Pt 2.0692 3.9589 16.7905 107 Pt 3.8632 2.0122 16.8183 108 Pt 3.7465 3.7662 14.7162 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | | | PtPt| Pt O | | Pt O O | Pt PtOPt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Pt | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:06:06 -612.36839 4 6 iter: 2 08:06:26 -2.1 -612.95433 6 7 iter: 3 08:06:45 -2.3 -612.44364 4 4 iter: 4 08:07:03 -2.6 -612.17002 4 3 iter: 5 08:07:22 -2.7 -611.82436 4 4 iter: 6 08:07:41 -2.8 -611.84668 3 2 iter: 7 08:08:00 -2.9 -611.96733 3 3 iter: 8 08:08:18 -2.9 -611.86766 3 3 iter: 9 08:08:37 -3.1 -611.88790 3 3 iter: 10 08:08:56 -3.4 -611.87162 3 2 iter: 11 08:09:14 -3.4 -611.87508 2 2 iter: 12 08:09:33 -3.5 -611.88294 2 2 iter: 13 08:09:51 -3.7 -611.87870 2 2 iter: 14 08:10:10 -3.8 -611.87947 2 2 iter: 15 08:10:28 -3.9 -611.87944 2 2 iter: 16 08:10:46 -4.0 -611.87807 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -267.93270 Potential: +188.05499 External: +0.00000 XC: -547.40564 Entropy (-ST): -1.34073 Local: +16.07564 ------------------------- Free Energy: -612.54844 Zero Kelvin: -611.87807 Fermi Level: -4.61903 Total Charge: -0.000000 electrons Dipole Moment: [-123.49367764 -98.10123563 0.81898565] Forces in eV/Ang: 0 Ti -0.10491 0.26137 0.42435 1 Ti -0.14615 0.22389 -4.26731 2 O 0.02712 -0.11068 -1.09903 3 O 0.02775 -0.08095 3.80105 4 O -0.29547 0.00215 -0.82841 5 O 0.44014 -0.01161 -0.89928 6 Ti -0.06324 0.02093 -0.09908 7 Ti -0.05648 -0.91744 4.70406 8 O 0.03435 0.37557 -2.31873 9 O -0.52038 0.09989 0.19653 10 O -1.13683 0.22204 1.03112 11 O 1.21998 -0.15094 0.78758 12 Ti 0.54220 -0.16979 -0.77651 13 Ti 0.14632 -0.01458 -4.33045 14 O -0.03151 0.00338 -1.02777 15 O -0.04501 0.00515 3.93896 16 O -0.54791 -0.00430 -0.89462 17 O 0.40044 0.00730 -0.82772 18 Ti 0.06711 0.01373 0.63031 19 Ti 0.12039 0.04795 5.36147 20 O -0.03322 -0.00136 -3.73939 21 O 0.00630 0.00775 -0.16677 22 O -0.41666 -0.07760 0.91522 23 O 0.27272 0.03968 0.92318 24 Ti -0.47177 -0.15068 1.03940 25 Ti -0.15429 0.22536 -4.02929 26 O 0.03498 0.03725 -1.15236 27 O 0.03724 -0.00091 3.66680 28 O -0.24782 -0.00813 -0.85608 29 O 0.40167 -0.00959 -0.91192 30 Ti -0.07886 -0.00770 -0.12769 31 Ti -0.35585 -0.43329 3.51123 32 O 0.02684 -0.25807 -2.17484 33 O 0.02189 0.22240 0.14914 34 O -1.39606 -0.08870 1.06995 35 O 2.18319 -0.03609 0.19607 36 Ti 0.56499 0.17309 -0.75685 37 Ti 0.15585 0.00302 -4.33370 38 O -0.02972 -0.00379 -1.02855 39 O -0.04813 -0.00471 3.93994 40 O -0.55125 -0.00136 -0.89385 41 O 0.39553 0.00224 -0.83317 42 Ti 0.07469 -0.00258 0.63337 43 Ti 0.17276 -0.09811 5.32703 44 O -0.04893 0.00967 -3.74740 45 O -0.00235 0.00021 0.00847 46 O -0.86105 -0.24737 0.53611 47 O 0.28629 0.01609 0.93084 48 Ti -0.42655 -0.15155 -0.56874 49 Ti -0.15177 -0.37140 -4.09859 50 O 0.02845 0.09772 -1.05894 51 O 0.04078 0.07323 3.90587 52 O -0.27295 0.00525 -0.84634 53 O 0.41476 0.01610 -0.90907 54 Ti -0.04436 -0.01891 0.01451 55 Ti -0.15841 1.19320 4.08730 56 O 0.07490 -0.41115 -2.75696 57 O 0.05749 -0.24248 0.36085 58 O -1.13202 -0.03235 0.99619 59 O 1.41233 -0.00390 0.66247 60 Ti 0.34177 0.09574 -0.74420 61 Ti 0.15068 0.01601 -4.32469 62 O -0.03151 -0.00420 -1.02945 63 O -0.03908 -0.00623 3.90981 64 O -0.54975 0.00254 -0.89438 65 O 0.39571 -0.01293 -0.83549 66 Ti 0.05544 -0.01676 0.63269 67 Ti 0.24196 0.02220 5.30993 68 O -0.02390 0.00630 -3.75397 69 O 0.00886 -0.00959 -0.07126 70 O -0.47833 0.23740 0.79888 71 O 0.28812 -0.07325 0.92915 72 Ti -0.30013 0.00860 -0.69986 73 Ti -0.14184 -0.06317 -4.34370 74 O 0.03363 -0.03756 -1.04702 75 O 0.03133 -0.02820 3.93212 76 O -0.31039 -0.00558 -0.82280 77 O 0.45568 0.00489 -0.89367 78 Ti -0.04812 0.00716 0.02850 79 Ti -0.18467 0.05632 5.03287 80 O 0.00973 0.21261 -2.97858 81 O -0.02223 0.16235 0.11168 82 O -0.95191 -0.10017 1.00799 83 O 0.93870 0.06957 0.90274 84 Ti 0.37114 -0.09844 -0.75523 85 Ti 0.14146 -0.00364 -4.31740 86 O -0.02904 0.00472 -1.02687 87 O -0.04614 0.00731 3.92271 88 O -0.54628 0.00438 -0.89570 89 O 0.40367 0.00231 -0.82654 90 Ti 0.04433 0.00518 0.63349 91 Ti 0.06089 0.00930 5.29556 92 O -0.01711 -0.00772 -3.75715 93 O 0.01250 -0.00155 -0.07756 94 O -0.39709 0.00658 0.92066 95 O 0.28762 0.01447 0.91908 96 Pt 0.03312 0.18740 0.08459 97 Pt -0.29503 0.38019 0.04263 98 Pt 0.10509 -0.03735 -0.42873 99 Pt -0.06903 0.01166 -0.16320 100 Pt 0.28766 -0.25812 -0.67375 101 Pt -0.11441 0.11186 -0.31502 102 Pt 0.07527 -0.00193 0.00318 103 Pt 0.32290 0.21575 -0.07574 104 Pt 0.28185 -0.39251 -0.25430 105 Pt -0.26262 -0.33147 0.29649 106 Pt -0.10339 0.09652 -0.05969 107 Pt -0.14732 0.10340 -0.15110 108 Pt -0.20168 0.16745 0.00976 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.3034 0.0229 11.0635 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9028 -0.0002 10.9194 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4172 2.9748 11.0581 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9177 2.9720 10.9336 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2351 5.9041 10.9788 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8954 5.9433 10.9261 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3187 8.9243 10.9205 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9027 8.9119 10.9273 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.1315 0.0027 14.5740 97 Pt -0.0383 2.3182 12.1428 98 Pt 0.2506 2.0963 16.4118 99 Pt 0.2710 3.9455 14.3659 100 Pt 1.5340 0.1739 12.3223 101 Pt 2.0288 0.1011 16.5564 102 Pt 4.0492 0.3576 14.7650 103 Pt 1.9222 4.0340 12.3876 104 Pt 4.0513 1.9652 12.8115 105 Pt 1.9073 1.9306 14.3981 106 Pt 2.0708 3.9848 16.7509 107 Pt 3.8274 2.0369 16.7660 108 Pt 3.6540 3.7417 14.6599 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | | | PtPt| Pt O | | Pt O O | Pt | OPt Ti O O Ti O | | TiPt Pt Ti O | | O Ti O O Ti Pt | | Pt | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:11:46 -612.95637 4 6 iter: 2 08:12:06 -2.0 -613.63866 8 7 iter: 3 08:12:26 -2.2 -612.87230 4 5 iter: 4 08:12:45 -2.5 -612.53466 4 4 iter: 5 08:13:04 -2.6 -612.13985 4 4 iter: 6 08:13:22 -2.8 -612.14617 3 2 iter: 7 08:13:41 -2.8 -612.21113 3 3 iter: 8 08:14:00 -2.9 -612.09680 3 3 iter: 9 08:14:18 -2.8 -612.13171 3 2 iter: 10 08:14:37 -3.1 -612.17545 3 3 iter: 11 08:14:56 -3.3 -612.16312 3 2 iter: 12 08:15:14 -3.5 -612.14048 3 2 iter: 13 08:15:33 -3.5 -612.15143 3 2 iter: 14 08:15:51 -3.7 -612.15271 2 2 iter: 15 08:16:10 -3.9 -612.15151 2 2 iter: 16 08:16:28 -4.1 -612.15216 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -252.93064 Potential: +174.23543 External: +0.00000 XC: -548.93238 Entropy (-ST): -1.24838 Local: +16.09962 ------------------------- Free Energy: -612.77635 Zero Kelvin: -612.15216 Fermi Level: -4.63260 Total Charge: -0.000000 electrons Dipole Moment: [-119.83429532 -99.33185949 0.82392395] Forces in eV/Ang: 0 Ti -0.04451 0.28568 0.63937 1 Ti -0.15725 0.28180 -4.25598 2 O 0.02742 -0.13629 -1.11456 3 O 0.03214 -0.09660 3.76468 4 O -0.26831 -0.00532 -0.82207 5 O 0.42307 -0.01592 -0.90029 6 Ti -0.08038 0.03367 -0.11751 7 Ti -0.06786 -0.60375 4.80263 8 O 0.02622 0.35336 -2.26778 9 O -0.53812 -0.03099 -0.14060 10 O -1.14913 0.21765 1.02273 11 O 1.28776 -0.19859 0.73196 12 Ti 0.54791 -0.17169 -0.77605 13 Ti 0.15643 -0.01323 -4.33592 14 O -0.03330 0.00258 -1.02713 15 O -0.04664 0.00505 3.94479 16 O -0.55929 -0.00708 -0.89441 17 O 0.40058 0.00028 -0.82091 18 Ti 0.08436 0.01782 0.63484 19 Ti 0.15575 -0.08755 5.25036 20 O -0.03965 -0.00368 -3.78245 21 O -0.02667 -0.01608 0.13568 22 O -0.42618 -0.10907 0.90963 23 O 0.25347 0.03372 0.92301 24 Ti -0.47544 0.04053 0.68638 25 Ti -0.16266 0.27383 -3.95112 26 O 0.03878 0.04709 -1.17552 27 O 0.03506 -0.00817 3.56940 28 O -0.21425 -0.01147 -0.85784 29 O 0.37603 -0.01069 -0.91649 30 Ti -0.09368 -0.01395 -0.13991 31 Ti -0.41168 -0.45939 3.62120 32 O 0.03856 -0.25125 -2.15578 33 O 0.20901 0.16086 -0.11907 34 O -1.39820 -0.06105 1.06690 35 O 2.29925 -0.02666 0.01182 36 Ti 0.58047 0.17802 -0.76509 37 Ti 0.16378 0.00295 -4.33683 38 O -0.03158 -0.00308 -1.02763 39 O -0.04917 -0.00413 3.94523 40 O -0.56301 -0.00060 -0.89387 41 O 0.39798 0.00148 -0.83084 42 Ti 0.09393 -0.00322 0.63827 43 Ti 0.22246 0.05884 5.21403 44 O -0.05913 -0.00548 -3.73187 45 O 0.00391 -0.02706 -0.03463 46 O -0.92749 -0.32382 0.52552 47 O 0.27138 0.02453 0.93244 48 Ti -0.48383 -0.25624 -0.57030 49 Ti -0.16204 -0.46285 -4.04677 50 O 0.02943 0.12321 -1.06219 51 O 0.04614 0.09447 3.90433 52 O -0.24050 0.01577 -0.84507 53 O 0.39129 0.01910 -0.91327 54 Ti -0.05545 -0.03002 -0.03639 55 Ti -0.20589 1.18358 4.16605 56 O 0.07921 -0.38060 -2.63104 57 O 0.06370 -0.06816 0.07392 58 O -1.14692 -0.03527 1.00341 59 O 1.48605 0.07181 0.56767 60 Ti 0.37108 0.07684 -0.74691 61 Ti 0.16110 0.01491 -4.32892 62 O -0.03373 -0.00351 -1.02846 63 O -0.04231 -0.00498 3.91703 64 O -0.56131 0.00252 -0.89452 65 O 0.39566 -0.00595 -0.83369 66 Ti 0.07052 -0.02145 0.63844 67 Ti 0.30937 0.00860 5.31560 68 O -0.02998 0.01289 -3.76520 69 O 0.00380 0.01091 -0.07319 70 O -0.52938 0.35350 0.74085 71 O 0.26189 -0.07568 0.92811 72 Ti -0.33996 0.04937 -0.69862 73 Ti -0.15475 -0.08037 -4.35544 74 O 0.03694 -0.04667 -1.05018 75 O 0.03438 -0.03616 3.94140 76 O -0.28290 -0.00232 -0.81522 77 O 0.44166 0.00761 -0.89362 78 Ti -0.05838 0.01034 -0.03204 79 Ti -0.22614 -0.13817 5.23862 80 O 0.02149 0.19349 -2.97207 81 O -0.00514 -0.02479 0.19551 82 O -1.01669 -0.10706 1.02374 83 O 1.03913 0.07039 0.92089 84 Ti 0.40323 -0.08310 -0.75949 85 Ti 0.15442 -0.00416 -4.32341 86 O -0.03136 0.00431 -1.02567 87 O -0.04999 0.00622 3.93138 88 O -0.55752 0.00695 -0.89597 89 O 0.40081 0.00278 -0.82073 90 Ti 0.05648 0.00616 0.63563 91 Ti 0.08234 -0.00440 5.29881 92 O -0.02174 0.00638 -3.74734 93 O 0.01063 0.02326 -0.08472 94 O -0.39998 0.01246 0.91923 95 O 0.26079 0.01598 0.91584 96 Pt 0.17014 0.12016 -0.19096 97 Pt -0.20436 0.03694 0.56101 98 Pt 0.02282 0.05003 -0.29088 99 Pt -0.26780 0.15811 0.06820 100 Pt -0.11540 -0.13876 -0.44045 101 Pt -0.18315 -0.00639 -0.12152 102 Pt 0.33441 -0.39998 0.04956 103 Pt 0.46297 0.33338 -0.12919 104 Pt 0.27204 -0.25022 -0.55170 105 Pt -0.47635 -0.58376 -0.09340 106 Pt -0.34343 0.32055 0.26343 107 Pt 0.00399 0.14034 0.06635 108 Pt 0.00068 0.37537 -0.12937 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.3156 0.0357 11.0808 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8977 -0.0007 10.9117 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4364 2.9853 11.0674 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9202 2.9704 10.9284 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2490 5.8731 11.0163 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8909 5.9438 10.9172 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3179 8.9306 10.9252 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9028 8.9131 10.9182 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.0438 -0.0274 14.5340 97 Pt -0.0873 2.5182 12.0369 98 Pt 0.2945 2.1550 16.1417 99 Pt 0.2725 3.9957 14.1138 100 Pt 1.3251 0.2338 12.1077 101 Pt 2.0085 0.0884 16.3554 102 Pt 4.1448 0.3717 14.7784 103 Pt 2.0554 4.1053 12.2695 104 Pt 4.1220 1.8848 12.7710 105 Pt 1.8623 1.8253 14.1936 106 Pt 2.0347 4.0609 16.7094 107 Pt 3.7643 2.0954 16.6717 108 Pt 3.4886 3.7246 14.5481 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | Pt | | | | | Pt | | | | | Pt | Pt | | Pt| Pt O | | Pt | O O | | Pt OPt Ti O O Ti O | | TiPt Pt Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:17:30 -627.22212 7 12 iter: 2 08:17:51 -1.7 -617.12351 6 10 iter: 3 08:18:10 -2.0 -614.73954 3 3 iter: 4 08:18:29 -2.1 -613.48869 3 4 iter: 5 08:18:48 -2.2 -612.96249 3 3 iter: 6 08:19:07 -2.3 -612.69646 3 3 iter: 7 08:19:26 -2.4 -612.71878 3 3 iter: 8 08:19:45 -2.5 -612.76509 3 3 iter: 9 08:20:04 -2.4 -612.51747 3 3 iter: 10 08:20:23 -2.6 -612.46111 2 3 iter: 11 08:20:41 -2.8 -612.42473 2 3 iter: 12 08:21:00 -2.9 -612.44803 3 2 iter: 13 08:21:19 -3.0 -612.43163 2 2 iter: 14 08:21:38 -3.1 -612.40832 3 3 iter: 15 08:21:56 -3.2 -612.43168 3 2 iter: 16 08:22:15 -3.4 -612.42613 2 2 iter: 17 08:22:34 -3.5 -612.41862 2 2 iter: 18 08:22:52 -3.6 -612.42325 2 2 iter: 19 08:23:11 -3.8 -612.42342 2 2 iter: 20 08:23:30 -3.9 -612.42179 2 2 iter: 21 08:23:48 -4.1 -612.42025 2 1 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -235.49024 Potential: +158.29469 External: +0.00000 XC: -550.87033 Entropy (-ST): -1.15012 Local: +16.22069 ------------------------- Free Energy: -612.99531 Zero Kelvin: -612.42025 Fermi Level: -4.65008 Total Charge: -0.000000 electrons Dipole Moment: [-111.49436108 -99.35726879 0.84204563] Forces in eV/Ang: 0 Ti -0.24001 0.23833 0.78910 1 Ti -0.18250 0.39887 -4.20535 2 O 0.02931 -0.17122 -1.14612 3 O 0.05521 -0.09644 3.71123 4 O -0.22141 -0.01821 -0.81196 5 O 0.39435 -0.02266 -0.90467 6 Ti -0.10625 0.05669 -0.15555 7 Ti -0.05891 -0.34902 5.00786 8 O 0.01654 0.34381 -2.19948 9 O -0.61869 -0.10716 -0.47955 10 O -1.17565 0.20135 1.02008 11 O 1.39232 -0.30196 0.66961 12 Ti 0.57454 -0.17115 -0.77762 13 Ti 0.17663 -0.00795 -4.34521 14 O -0.03630 0.00001 -1.02581 15 O -0.04968 0.00372 3.95313 16 O -0.57789 -0.01066 -0.89454 17 O 0.39972 -0.01036 -0.80991 18 Ti 0.11264 0.02261 0.65077 19 Ti 0.22616 -0.05073 5.06637 20 O -0.05267 -0.00617 -3.79810 21 O -0.05596 -0.02026 0.26611 22 O -0.43235 -0.16037 0.89145 23 O 0.21305 0.02207 0.91896 24 Ti -0.51513 0.17128 -0.00242 25 Ti -0.17965 0.30413 -3.81302 26 O 0.04339 0.07296 -1.20680 27 O 0.04282 0.00816 3.43872 28 O -0.16032 -0.01923 -0.86174 29 O 0.33409 -0.00999 -0.92561 30 Ti -0.11385 -0.02047 -0.14901 31 Ti -0.44374 -0.52154 3.73160 32 O 0.04885 -0.20352 -2.12581 33 O 0.66520 -0.32463 -0.38212 34 O -1.39645 -0.03457 1.05638 35 O 2.45296 0.17323 -0.19912 36 Ti 0.59448 0.18407 -0.78044 37 Ti 0.17914 0.00452 -4.34045 38 O -0.03414 -0.00131 -1.02637 39 O -0.04903 -0.00301 3.95096 40 O -0.58073 0.00090 -0.89432 41 O 0.40093 -0.00375 -0.82811 42 Ti 0.12278 -0.00875 0.65132 43 Ti 0.34889 0.02281 5.04598 44 O -0.07630 0.00689 -3.73552 45 O 0.02394 0.01056 0.15456 46 O -0.97512 -0.37680 0.52433 47 O 0.23981 0.03295 0.93421 48 Ti -0.59538 -0.35247 -0.61291 49 Ti -0.17879 -0.61199 -3.97686 50 O 0.03216 0.16442 -1.06607 51 O 0.05499 0.12189 3.92117 52 O -0.19495 0.03196 -0.84375 53 O 0.35611 0.02570 -0.91811 54 Ti -0.06981 -0.05127 -0.10355 55 Ti -0.19249 1.12188 3.89216 56 O 0.07334 -0.36998 -2.42809 57 O 0.02462 0.32184 -0.10475 58 O -1.15601 -0.01898 0.99532 59 O 1.64503 0.20507 0.48429 60 Ti 0.40494 0.03647 -0.75716 61 Ti 0.17703 0.00964 -4.33505 62 O -0.03720 -0.00078 -1.02648 63 O -0.04570 -0.00117 3.92911 64 O -0.57871 0.00477 -0.89486 65 O 0.39737 0.00551 -0.83400 66 Ti 0.09251 -0.02661 0.64394 67 Ti 0.38596 -0.01452 5.14421 68 O -0.03675 0.01527 -3.77715 69 O -0.02214 0.00688 0.12376 70 O -0.62755 0.54107 0.66830 71 O 0.24387 -0.07686 0.93059 72 Ti -0.43635 0.14851 -0.69774 73 Ti -0.17739 -0.09213 -4.37683 74 O 0.04283 -0.06965 -1.05641 75 O 0.04393 -0.05316 3.95287 76 O -0.24223 0.00440 -0.80467 77 O 0.42133 0.00704 -0.89306 78 Ti -0.07450 0.01021 -0.13625 79 Ti -0.27198 -0.22985 5.46960 80 O 0.03590 0.12682 -2.90344 81 O -0.00165 -0.20513 0.10489 82 O -1.11932 -0.12422 1.04680 83 O 1.20617 0.03423 0.96495 84 Ti 0.45853 -0.04821 -0.76547 85 Ti 0.17828 -0.00566 -4.33488 86 O -0.03507 0.00251 -1.02381 87 O -0.05679 0.00333 3.94565 88 O -0.57575 0.00636 -0.89627 89 O 0.39665 0.00666 -0.81245 90 Ti 0.07594 0.01234 0.64905 91 Ti 0.11167 0.01608 5.11175 92 O -0.03023 -0.00515 -3.76546 93 O -0.02043 -0.00893 0.13007 94 O -0.40202 0.00335 0.91934 95 O 0.23033 0.01996 0.91210 96 Pt -0.03955 -0.07893 -0.41226 97 Pt -0.22336 -0.76505 0.47766 98 Pt -0.08428 0.38468 0.23350 99 Pt -0.11462 0.70454 0.90367 100 Pt -0.19565 -0.33487 -0.33586 101 Pt -0.00635 0.03704 0.12477 102 Pt 0.56532 -0.49950 0.03668 103 Pt -0.10833 0.57835 -0.02798 104 Pt -0.15882 0.00861 -0.29422 105 Pt 0.13358 -0.03569 -0.39720 106 Pt -0.53502 0.17336 0.16897 107 Pt -0.11486 0.16445 0.06598 108 Pt 0.12942 -0.13337 -0.03050 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2474 0.0311 11.0570 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8945 -0.0013 10.9115 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4861 2.9739 11.0603 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9215 2.9716 10.9350 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2532 5.8764 11.0268 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8901 5.9435 10.9178 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3165 8.9260 10.9261 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9021 8.9119 10.9194 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.0596 -0.0139 14.5067 97 Pt -0.1030 2.4790 12.0875 98 Pt 0.2984 2.1758 16.1435 99 Pt 0.2783 4.0326 14.1717 100 Pt 1.3260 0.2035 12.0772 101 Pt 2.0013 0.1043 16.3507 102 Pt 4.1754 0.3501 14.7786 103 Pt 2.0456 4.1425 12.2875 104 Pt 4.1131 1.8661 12.7559 105 Pt 1.8674 1.8189 14.1798 106 Pt 1.9949 4.0671 16.7124 107 Pt 3.7423 2.1115 16.6611 108 Pt 3.4819 3.7086 14.5523 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | Pt | | | | | Pt | | | | | Pt | Pt | | PtPt| Pt O | | | O O | | Pt OPt Ti O O Ti O | | TiPt Pt Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:24:49 -612.98153 3 6 iter: 2 08:25:08 -2.6 -612.75259 3 3 iter: 3 08:25:26 -2.8 -612.71052 2 2 iter: 4 08:25:45 -3.0 -612.70812 2 2 iter: 5 08:26:04 -3.0 -612.70232 2 2 iter: 6 08:26:23 -3.1 -612.69885 2 2 iter: 7 08:26:41 -3.3 -612.69727 2 3 iter: 8 08:27:00 -3.5 -612.69303 2 2 iter: 9 08:27:19 -3.7 -612.69257 2 2 iter: 10 08:27:37 -3.8 -612.69272 2 2 iter: 11 08:27:56 -3.9 -612.69310 2 2 iter: 12 08:28:15 -4.0 -612.69389 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -246.80398 Potential: +168.42120 External: +0.00000 XC: -549.84455 Entropy (-ST): -1.14270 Local: +16.10479 ------------------------- Free Energy: -613.26524 Zero Kelvin: -612.69389 Fermi Level: -4.65283 Total Charge: -0.000000 electrons Dipole Moment: [-111.64886377 -100.21332937 0.83256332] Forces in eV/Ang: 0 Ti -0.22767 0.22305 0.81840 1 Ti -0.17867 0.40680 -4.18703 2 O 0.02752 -0.15816 -1.14857 3 O 0.05966 -0.09093 3.68369 4 O -0.22088 -0.02204 -0.81410 5 O 0.39144 -0.02171 -0.90581 6 Ti -0.10126 0.05406 -0.12378 7 Ti -0.11153 -0.58857 4.80432 8 O 0.04200 0.31258 -2.28369 9 O -0.30452 -0.18750 -0.20786 10 O -1.22417 0.23248 1.06311 11 O 1.36632 -0.38257 0.60155 12 Ti 0.59035 -0.14279 -0.78936 13 Ti 0.17256 -0.00581 -4.34448 14 O -0.03571 -0.00089 -1.02573 15 O -0.04794 0.00141 3.95151 16 O -0.57556 -0.00941 -0.89442 17 O 0.40207 -0.01566 -0.81341 18 Ti 0.10943 0.01827 0.64886 19 Ti 0.23543 -0.08668 5.07760 20 O -0.05191 -0.00764 -3.80609 21 O -0.04513 -0.00483 0.27406 22 O -0.44968 -0.16903 0.88805 23 O 0.20793 0.01482 0.91472 24 Ti -0.50390 -0.00599 0.30760 25 Ti -0.17432 0.24461 -3.82687 26 O 0.04332 0.07980 -1.19717 27 O 0.04015 0.02199 3.47551 28 O -0.16445 -0.01332 -0.86315 29 O 0.33517 -0.00616 -0.92500 30 Ti -0.11133 -0.02650 -0.14098 31 Ti -0.44022 -0.27699 3.50947 32 O 0.03400 -0.23673 -2.14048 33 O 0.30475 -0.10082 -0.25215 34 O -1.37058 -0.13447 1.05104 35 O 2.37942 0.31886 -0.24101 36 Ti 0.57360 0.19827 -0.77668 37 Ti 0.17450 0.00703 -4.33779 38 O -0.03349 -0.00127 -1.02639 39 O -0.04818 -0.00306 3.94987 40 O -0.57725 0.00289 -0.89418 41 O 0.40172 -0.00012 -0.82897 42 Ti 0.11646 -0.00982 0.64675 43 Ti 0.34798 0.09206 5.11901 44 O -0.07513 0.00509 -3.71505 45 O 0.02521 -0.01369 0.00167 46 O -0.96989 -0.32450 0.51882 47 O 0.24422 0.03190 0.93427 48 Ti -0.60093 -0.28303 -0.59800 49 Ti -0.17614 -0.58236 -4.00780 50 O 0.03133 0.15124 -1.06442 51 O 0.05545 0.10881 3.92683 52 O -0.19970 0.03615 -0.84420 53 O 0.35968 0.02302 -0.91627 54 Ti -0.06788 -0.05159 -0.10730 55 Ti -0.13107 1.02423 4.16838 56 O 0.06267 -0.37062 -2.40249 57 O -0.07564 0.14264 -0.18376 58 O -1.10615 0.02939 0.94895 59 O 1.64625 0.16632 0.55356 60 Ti 0.38844 0.01932 -0.74786 61 Ti 0.17555 0.00946 -4.33103 62 O -0.03738 0.00021 -1.02728 63 O -0.04434 -0.00002 3.92292 64 O -0.57572 0.00283 -0.89507 65 O 0.39459 0.00662 -0.83338 66 Ti 0.08840 -0.02198 0.64492 67 Ti 0.36070 -0.05842 5.21076 68 O -0.03419 0.01485 -3.78390 69 O -0.01834 0.00749 0.10564 70 O -0.59770 0.49603 0.68887 71 O 0.25073 -0.08251 0.93037 72 Ti -0.41807 0.19397 -0.68441 73 Ti -0.17673 -0.06757 -4.37505 74 O 0.04287 -0.07786 -1.05780 75 O 0.04101 -0.06049 3.93909 76 O -0.24179 -0.00136 -0.80606 77 O 0.42090 0.00493 -0.89342 78 Ti -0.07383 0.01685 -0.12690 79 Ti -0.26408 -0.24468 5.49883 80 O 0.03262 0.14553 -2.89050 81 O 0.00885 -0.13501 0.08053 82 O -1.11222 -0.12257 1.04216 83 O 1.19860 0.00801 0.96181 84 Ti 0.47921 -0.07149 -0.77053 85 Ti 0.17796 -0.00936 -4.33319 86 O -0.03418 0.00193 -1.02288 87 O -0.05795 0.00392 3.94888 88 O -0.57384 0.00466 -0.89626 89 O 0.39485 0.00433 -0.81193 90 Ti 0.07424 0.01312 0.65131 91 Ti 0.11130 0.01737 5.12732 92 O -0.03040 -0.00368 -3.76467 93 O -0.01616 0.00799 0.10268 94 O -0.40447 -0.01999 0.91572 95 O 0.22839 0.03142 0.90961 96 Pt -0.17915 -0.13414 -0.36837 97 Pt 0.04878 -0.30971 0.51688 98 Pt -0.18454 0.08476 0.00090 99 Pt -0.03911 0.35321 0.35232 100 Pt -0.41941 -0.16038 0.04229 101 Pt 0.07544 -0.02121 0.03078 102 Pt 0.35567 -0.27284 0.06474 103 Pt -0.08234 0.37192 -0.21159 104 Pt -0.17554 0.04265 -0.00596 105 Pt -0.01217 -0.09170 -0.44944 106 Pt -0.30912 0.38371 0.10611 107 Pt 0.03062 0.04046 0.02819 108 Pt 0.13511 0.01565 -0.09479 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1853 0.0269 11.0353 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8915 -0.0020 10.9114 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5314 2.9636 11.0539 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9226 2.9727 10.9410 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2569 5.8794 11.0363 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8894 5.9431 10.9185 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3151 8.9218 10.9270 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9014 8.9108 10.9204 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt 0.0739 -0.0016 14.4818 97 Pt -0.1172 2.4433 12.1335 98 Pt 0.3019 2.1948 16.1452 99 Pt 0.2835 4.0661 14.2244 100 Pt 1.3268 0.1759 12.0495 101 Pt 1.9947 0.1188 16.3464 102 Pt 4.2032 0.3304 14.7789 103 Pt 2.0367 4.1763 12.3040 104 Pt 4.1049 1.8490 12.7422 105 Pt 1.8720 1.8132 14.1671 106 Pt 1.9587 4.0727 16.7151 107 Pt 3.7223 2.1262 16.6516 108 Pt 3.4759 3.6940 14.5560 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | Pt | | | | | Pt | | | | | Pt | Pt | | PtPt| Pt O | | | O O | | Pt OPt Ti O O Ti O | | TiPt Pt Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:29:15 -613.00895 3 6 iter: 2 08:29:34 -2.6 -612.83405 2 3 iter: 3 08:29:53 -2.9 -612.80339 2 2 iter: 4 08:30:12 -3.0 -612.80158 2 2 iter: 5 08:30:30 -3.1 -612.79683 2 2 iter: 6 08:30:49 -3.2 -612.79531 2 2 iter: 7 08:31:08 -3.3 -612.79229 2 3 iter: 8 08:31:26 -3.6 -612.79059 2 2 iter: 9 08:31:45 -3.8 -612.79060 2 2 iter: 10 08:32:04 -3.9 -612.79096 1 2 iter: 11 08:32:22 -4.0 -612.79103 2 2 iter: 12 08:32:41 -4.1 -612.79208 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -253.64915 Potential: +174.57368 External: +0.00000 XC: -549.25896 Entropy (-ST): -1.13282 Local: +16.10875 ------------------------- Free Energy: -613.35848 Zero Kelvin: -612.79208 Fermi Level: -4.65348 Total Charge: -0.000000 electrons Dipole Moment: [-111.75730363 -100.60160349 0.83177846] Forces in eV/Ang: 0 Ti -0.22379 0.21910 0.83352 1 Ti -0.17525 0.41618 -4.16692 2 O 0.02587 -0.14677 -1.15137 3 O 0.06405 -0.08751 3.66200 4 O -0.22022 -0.02582 -0.81554 5 O 0.38817 -0.02092 -0.90639 6 Ti -0.09932 0.05129 -0.09893 7 Ti -0.14531 -0.81956 4.60098 8 O 0.06539 0.28279 -2.35006 9 O 0.14949 -0.26138 0.00323 10 O -1.26855 0.25923 1.10039 11 O 1.34257 -0.46328 0.53093 12 Ti 0.59673 -0.12045 -0.79904 13 Ti 0.16837 -0.00413 -4.34583 14 O -0.03512 -0.00110 -1.02555 15 O -0.04622 -0.00026 3.95088 16 O -0.57401 -0.00851 -0.89389 17 O 0.40504 -0.02055 -0.81592 18 Ti 0.11075 0.01529 0.64413 19 Ti 0.24259 -0.11934 5.08861 20 O -0.05138 -0.00978 -3.81078 21 O -0.03479 0.00931 0.28239 22 O -0.46671 -0.17701 0.88490 23 O 0.20541 0.00764 0.91113 24 Ti -0.49709 -0.15872 0.52164 25 Ti -0.17009 0.18826 -3.83769 26 O 0.04319 0.08660 -1.18959 27 O 0.03826 0.03560 3.51089 28 O -0.16755 -0.00768 -0.86354 29 O 0.33518 -0.00303 -0.92391 30 Ti -0.11345 -0.03312 -0.14339 31 Ti -0.42975 -0.04536 3.31649 32 O 0.02491 -0.26456 -2.14845 33 O 0.09817 0.04280 -0.21814 34 O -1.33606 -0.22719 1.03782 35 O 2.31093 0.44958 -0.27900 36 Ti 0.55386 0.20666 -0.77154 37 Ti 0.17038 0.00755 -4.33800 38 O -0.03285 -0.00132 -1.02632 39 O -0.04748 -0.00317 3.95069 40 O -0.57523 0.00437 -0.89361 41 O 0.40373 0.00329 -0.82915 42 Ti 0.11493 -0.01069 0.64026 43 Ti 0.34801 0.15605 5.18477 44 O -0.07421 0.00287 -3.69426 45 O 0.03109 -0.03640 -0.12395 46 O -0.96641 -0.27774 0.51508 47 O 0.24874 0.03341 0.93498 48 Ti -0.60489 -0.22552 -0.58580 49 Ti -0.17427 -0.55512 -4.03555 50 O 0.03062 0.14026 -1.06314 51 O 0.05595 0.09817 3.93204 52 O -0.20371 0.03986 -0.84366 53 O 0.36245 0.02054 -0.91404 54 Ti -0.06950 -0.05215 -0.11687 55 Ti -0.07327 0.93752 4.41023 56 O 0.05315 -0.36828 -2.37751 57 O -0.16358 -0.00852 -0.26413 58 O -1.06043 0.07387 0.90660 59 O 1.64579 0.13634 0.61067 60 Ti 0.37449 0.00818 -0.74008 61 Ti 0.17481 0.01078 -4.33006 62 O -0.03749 0.00052 -1.02778 63 O -0.04315 0.00060 3.91906 64 O -0.57407 0.00127 -0.89478 65 O 0.39337 0.00761 -0.83174 66 Ti 0.08742 -0.01891 0.64272 67 Ti 0.34090 -0.09858 5.27369 68 O -0.03209 0.01546 -3.78777 69 O -0.01527 0.00979 0.08863 70 O -0.57380 0.45858 0.70753 71 O 0.25629 -0.08803 0.93060 72 Ti -0.40282 0.22758 -0.67419 73 Ti -0.17624 -0.04579 -4.37162 74 O 0.04296 -0.08606 -1.05945 75 O 0.03813 -0.06731 3.92747 76 O -0.24190 -0.00635 -0.80665 77 O 0.42054 0.00341 -0.89334 78 Ti -0.07610 0.02437 -0.12557 79 Ti -0.25672 -0.25882 5.52783 80 O 0.03148 0.16410 -2.87242 81 O 0.01600 -0.06157 0.05879 82 O -1.10739 -0.12152 1.03859 83 O 1.19374 -0.01399 0.95948 84 Ti 0.49284 -0.08882 -0.77524 85 Ti 0.17783 -0.01223 -4.33385 86 O -0.03333 0.00155 -1.02222 87 O -0.05894 0.00452 3.95333 88 O -0.57269 0.00346 -0.89582 89 O 0.39412 0.00243 -0.81058 90 Ti 0.07545 0.01393 0.65022 91 Ti 0.11157 0.01733 5.14382 92 O -0.03049 -0.00169 -3.76149 93 O -0.01196 0.02562 0.07504 94 O -0.40724 -0.03893 0.91301 95 O 0.22745 0.04025 0.90760 96 Pt -0.33257 -0.19507 -0.34481 97 Pt 0.24119 0.01236 0.47963 98 Pt -0.26091 -0.18858 -0.17242 99 Pt 0.04014 0.16285 0.00565 100 Pt -0.72280 -0.03297 0.42798 101 Pt 0.15826 -0.04935 -0.02370 102 Pt 0.20246 -0.06750 0.09150 103 Pt -0.06891 0.28992 -0.24672 104 Pt -0.15172 0.07849 0.24007 105 Pt -0.11044 -0.11574 -0.50483 106 Pt -0.10042 0.55992 0.07926 107 Pt 0.13470 -0.10030 0.04215 108 Pt 0.13250 0.17866 -0.18825 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1265 0.0052 11.0341 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8820 -0.0013 10.9234 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.6156 2.9521 11.0260 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9290 2.9715 10.9370 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2484 5.8672 11.0468 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8840 5.9431 10.9240 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3146 8.9156 10.9324 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8987 8.9110 10.9254 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.0002 -0.0190 14.3987 97 Pt -0.1433 2.5065 12.1336 98 Pt 0.3142 2.2377 15.9771 99 Pt 0.3139 4.1603 14.1610 100 Pt 1.1542 0.1619 11.9125 101 Pt 2.0001 0.1389 16.2174 102 Pt 4.3087 0.3237 14.7932 103 Pt 2.0669 4.2938 12.2196 104 Pt 4.1104 1.7914 12.7344 105 Pt 1.8449 1.7486 13.9969 106 Pt 1.8893 4.1646 16.6855 107 Pt 3.6624 2.1641 16.5856 108 Pt 3.3883 3.6670 14.4875 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt | Pt | | PtPt| Pt O | | | O O | | Pt| O Pt Ti O O Ti O | | Ti|Pt Pt Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:33:44 -630.62114 6 13 iter: 2 08:34:06 -1.6 -618.40005 9 16 iter: 3 08:34:26 -1.8 -615.94476 6 6 iter: 4 08:34:46 -2.1 -614.55583 3 5 iter: 5 08:35:05 -2.2 -613.75180 3 3 iter: 6 08:35:24 -2.3 -613.38502 3 3 iter: 7 08:35:43 -2.4 -613.29461 3 3 iter: 8 08:36:03 -2.5 -613.22820 3 3 iter: 9 08:36:22 -2.6 -613.10429 3 3 iter: 10 08:36:41 -2.8 -613.12258 3 3 iter: 11 08:37:00 -2.8 -613.07464 2 2 iter: 12 08:37:19 -3.0 -613.04845 3 3 iter: 13 08:37:38 -3.1 -613.04964 2 2 iter: 14 08:37:57 -3.2 -613.05363 2 2 iter: 15 08:38:15 -3.4 -613.05128 2 2 iter: 16 08:38:34 -3.5 -613.05268 2 2 iter: 17 08:38:53 -3.7 -613.05453 2 2 iter: 18 08:39:12 -3.8 -613.05511 2 2 iter: 19 08:39:31 -4.0 -613.05376 2 2 iter: 20 08:39:50 -4.1 -613.05089 2 1 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -259.76967 Potential: +180.03774 External: +0.00000 XC: -548.94716 Entropy (-ST): -1.05323 Local: +16.15482 ------------------------- Free Energy: -613.57751 Zero Kelvin: -613.05089 Fermi Level: -4.66449 Total Charge: -0.000000 electrons Dipole Moment: [-105.83306987 -98.13304683 0.85736624] Forces in eV/Ang: 0 Ti -0.76969 0.12063 0.39684 1 Ti -0.18864 0.52026 -4.08034 2 O 0.02790 -0.14625 -1.17957 3 O 0.10414 -0.07438 3.55856 4 O -0.18609 -0.03355 -0.81687 5 O 0.36199 -0.02592 -0.91308 6 Ti -0.11177 0.05532 -0.07090 7 Ti -0.16724 -0.86599 4.67002 8 O 0.08926 0.24404 -2.39728 9 O 0.23489 0.00272 -0.11481 10 O -1.29145 0.26244 1.12520 11 O 1.39774 -0.64999 0.44051 12 Ti 0.58487 -0.07501 -0.79884 13 Ti 0.17690 0.00412 -4.35019 14 O -0.03715 -0.00326 -1.02558 15 O -0.04483 -0.00391 3.94594 16 O -0.58247 -0.00987 -0.89387 17 O 0.40582 -0.03023 -0.81636 18 Ti 0.12830 0.01621 0.64713 19 Ti 0.31220 -0.01423 5.28116 20 O -0.06218 0.00016 -3.78428 21 O -0.01098 -0.00118 -0.00075 22 O -0.52893 -0.26110 0.83866 23 O 0.17389 -0.01785 0.89891 24 Ti -0.57155 -0.31583 0.39755 25 Ti -0.17979 0.08379 -3.75633 26 O 0.04468 0.11776 -1.19602 27 O 0.05380 0.06541 3.50167 28 O -0.13563 -0.00550 -0.86861 29 O 0.30942 0.00056 -0.93082 30 Ti -0.12324 -0.04033 -0.14476 31 Ti -0.46250 -0.23007 3.52041 32 O 0.00476 -0.18056 -2.20894 33 O -0.09818 -0.18519 0.20106 34 O -1.19106 -0.37305 0.95982 35 O 2.41394 0.71595 -0.37692 36 Ti 0.51164 0.18558 -0.77318 37 Ti 0.17858 0.00715 -4.33828 38 O -0.03378 -0.00041 -1.02564 39 O -0.04645 -0.00205 3.95265 40 O -0.58398 0.00462 -0.89401 41 O 0.40351 0.00423 -0.82859 42 Ti 0.12589 -0.01823 0.64798 43 Ti 0.45095 -0.06012 5.25430 44 O -0.08664 0.02457 -3.73301 45 O 0.05161 0.00363 0.00593 46 O -1.00977 -0.18929 0.46670 47 O 0.22708 0.04464 0.93604 48 Ti -0.66537 -0.16408 -0.57182 49 Ti -0.18306 -0.59093 -4.04162 50 O 0.03291 0.14384 -1.06520 51 O 0.05893 0.09406 3.94683 52 O -0.18433 0.04767 -0.84239 53 O 0.34755 0.02564 -0.91400 54 Ti -0.07251 -0.06144 -0.13088 55 Ti 0.07300 0.51737 4.18244 56 O 0.03732 -0.37054 -2.30095 57 O -0.13521 0.18899 -0.05603 58 O -1.00525 0.19927 0.83303 59 O 1.71173 0.17732 0.58909 60 Ti 0.37732 -0.02942 -0.74299 61 Ti 0.18254 0.00824 -4.33149 62 O -0.03969 0.00322 -1.02718 63 O -0.04242 0.00442 3.92083 64 O -0.58193 0.00569 -0.89563 65 O 0.39215 0.01263 -0.83318 66 Ti 0.09589 -0.01939 0.63738 67 Ti 0.34785 0.01044 5.29095 68 O -0.03206 -0.00068 -3.77109 69 O 0.00141 -0.00121 -0.04889 70 O -0.58317 0.49528 0.70259 71 O 0.25677 -0.09062 0.93432 72 Ti -0.44843 0.35449 -0.65635 73 Ti -0.18580 -0.01354 -4.37732 74 O 0.04590 -0.11695 -1.06742 75 O 0.04422 -0.09068 3.91188 76 O -0.21982 -0.00812 -0.80551 77 O 0.40615 -0.00110 -0.89365 78 Ti -0.08754 0.02711 -0.14629 79 Ti -0.28377 -0.07650 5.46468 80 O 0.02637 0.07449 -2.82823 81 O 0.02091 -0.05911 -0.08722 82 O -1.15275 -0.14840 1.05489 83 O 1.24946 -0.06091 0.96734 84 Ti 0.53310 -0.06784 -0.77977 85 Ti 0.18963 -0.01616 -4.34137 86 O -0.03425 -0.00042 -1.02081 87 O -0.06381 0.00251 3.96485 88 O -0.58021 -0.00106 -0.89562 89 O 0.39111 0.00261 -0.80851 90 Ti 0.08832 0.02190 0.65246 91 Ti 0.12370 0.02822 5.26733 92 O -0.03703 -0.02010 -3.77522 93 O 0.00241 0.00546 -0.04835 94 O -0.41517 -0.07419 0.90994 95 O 0.20553 0.05168 0.89914 96 Pt -0.20327 -0.00758 -0.20883 97 Pt 0.26132 0.05904 0.49501 98 Pt -0.18020 -0.26600 -0.09736 99 Pt 0.15194 0.31751 -0.04268 100 Pt -0.25610 -0.26628 1.09337 101 Pt 0.13137 0.11003 -0.32613 102 Pt 0.11571 0.04913 0.19963 103 Pt -0.20913 0.30247 0.06420 104 Pt -0.10492 0.33557 -0.03467 105 Pt -0.27897 0.03506 -0.13637 106 Pt 0.00766 -0.00403 -0.34595 107 Pt 0.04470 0.02569 -0.01882 108 Pt 0.01501 0.19841 -0.10796 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0650 -0.0142 11.0416 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8729 0.0003 10.9256 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.6729 2.9224 11.0295 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9405 2.9709 10.9318 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2375 5.8681 11.0583 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8811 5.9420 10.9236 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3120 8.9106 10.9318 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8974 8.9114 10.9242 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.1229 -0.0247 14.3555 97 Pt -0.1365 2.5390 12.3336 98 Pt 0.2685 2.2325 15.8537 99 Pt 0.3271 4.2961 14.1793 100 Pt 1.0462 0.0740 11.9676 101 Pt 2.0160 0.1684 16.0813 102 Pt 4.4110 0.2820 14.8524 103 Pt 2.0866 4.4460 12.2454 104 Pt 4.0949 1.7559 12.7623 105 Pt 1.8128 1.6978 13.9069 106 Pt 1.8029 4.2566 16.6180 107 Pt 3.6181 2.1996 16.5076 108 Pt 3.3428 3.6917 14.4499 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt | Pt | | PtPt| Pt O | | | O O | | Pt| O Pt Ti O O Ti O | | Ti|Pt Pt Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:40:55 -701.42014 14 23 iter: 2 08:41:20 -1.1 -643.13557 25 27 iter: 3 08:41:44 -1.4 -634.57027 15 19 iter: 4 08:42:04 -1.6 -628.88948 4 6 iter: 5 08:42:23 -1.8 -625.09100 4 5 iter: 6 08:42:43 -1.8 -643.65491 3 8 iter: 7 08:43:04 -1.3 -618.54775 3 10 iter: 8 08:43:25 -1.7 -614.92172 5 11 iter: 9 08:43:44 -2.1 -614.84643 4 4 iter: 10 08:44:03 -2.2 -614.69211 5 6 iter: 11 08:44:22 -2.2 -614.39761 3 3 iter: 12 08:44:42 -2.3 -613.80366 4 5 iter: 13 08:45:00 -2.4 -613.67971 3 3 iter: 14 08:45:20 -2.4 -613.42172 3 6 iter: 15 08:45:39 -2.4 -613.36251 3 3 iter: 16 08:45:58 -2.6 -613.35012 3 3 iter: 17 08:46:17 -2.5 -613.27574 3 3 iter: 18 08:46:35 -2.7 -613.28444 3 3 iter: 19 08:46:54 -2.9 -613.30765 3 3 iter: 20 08:47:13 -3.1 -613.31463 2 2 iter: 21 08:47:32 -3.2 -613.29960 2 2 iter: 22 08:47:50 -3.4 -613.29462 2 2 iter: 23 08:48:09 -3.4 -613.30391 3 2 iter: 24 08:48:27 -3.6 -613.30571 2 2 iter: 25 08:48:46 -3.7 -613.29561 2 2 iter: 26 08:49:05 -3.8 -613.29627 2 2 iter: 27 08:49:23 -4.1 -613.29665 2 1 ------------------------------------ Converged After 27 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.84889 Potential: +192.17095 External: +0.00000 XC: -547.23183 Entropy (-ST): -1.02163 Local: +16.12394 ------------------------- Free Energy: -613.80746 Zero Kelvin: -613.29665 Fermi Level: -4.65815 Total Charge: -0.000000 electrons Dipole Moment: [-96.48432145 -91.95952536 0.83347037] Forces in eV/Ang: 0 Ti -0.78301 0.29102 0.44352 1 Ti -0.17856 0.52678 -4.05456 2 O 0.02614 -0.11529 -1.18258 3 O 0.10005 -0.07678 3.51639 4 O -0.20030 -0.03547 -0.81892 5 O 0.36847 -0.02653 -0.91407 6 Ti -0.10508 0.05046 -0.03975 7 Ti -0.19245 -0.71437 4.78493 8 O 0.11227 0.17812 -2.43882 9 O -0.00184 0.22933 -0.24211 10 O -1.31487 0.27292 1.15176 11 O 1.33610 -0.67390 0.44170 12 Ti 0.55464 -0.01889 -0.78848 13 Ti 0.16546 0.01170 -4.34270 14 O -0.03628 -0.00393 -1.02766 15 O -0.04120 -0.00695 3.92721 16 O -0.57389 -0.00946 -0.89411 17 O 0.40946 -0.03568 -0.81983 18 Ti 0.12276 0.01366 0.64490 19 Ti 0.29894 0.04300 5.29170 20 O -0.05746 0.00345 -3.76267 21 O 0.03466 -0.01864 -0.09434 22 O -0.57765 -0.29914 0.82322 23 O 0.18207 -0.04221 0.88925 24 Ti -0.61608 -0.67888 0.82362 25 Ti -0.16930 -0.04336 -3.80542 26 O 0.04293 0.12654 -1.17265 27 O 0.05844 0.10291 3.63070 28 O -0.15950 0.00117 -0.86633 29 O 0.32560 0.00567 -0.92875 30 Ti -0.11439 -0.04645 -0.16998 31 Ti -0.53501 -0.39792 4.01485 32 O -0.00991 -0.07790 -2.23808 33 O -0.40954 -0.12708 0.20337 34 O -1.03247 -0.50942 0.87485 35 O 2.19819 0.80486 -0.10064 36 Ti 0.46936 0.13114 -0.75877 37 Ti 0.16945 0.00457 -4.33010 38 O -0.03239 0.00095 -1.02721 39 O -0.04528 0.00068 3.94525 40 O -0.57616 0.00612 -0.89480 41 O 0.40443 0.00919 -0.82812 42 Ti 0.11262 -0.02267 0.64962 43 Ti 0.45203 -0.14174 5.21411 44 O -0.08672 0.03734 -3.74671 45 O 0.04753 0.02617 0.13201 46 O -0.88923 -0.04621 0.48159 47 O 0.24145 0.06294 0.94167 48 Ti -0.64903 -0.03717 -0.55655 49 Ti -0.17583 -0.50510 -4.12101 50 O 0.03247 0.11587 -1.06294 51 O 0.05483 0.07067 3.96526 52 O -0.20951 0.04951 -0.83667 53 O 0.36755 0.02601 -0.90849 54 Ti -0.06642 -0.06045 -0.16582 55 Ti 0.18587 0.00106 4.48635 56 O 0.02363 -0.35667 -2.26269 57 O -0.04043 0.27929 -0.05823 58 O -1.02147 0.27628 0.80650 59 O 1.67771 0.11303 0.67291 60 Ti 0.38780 -0.03161 -0.74531 61 Ti 0.17457 0.00467 -4.32805 62 O -0.03907 0.00452 -1.02911 63 O -0.04093 0.00547 3.91709 64 O -0.57340 0.00838 -0.89617 65 O 0.39040 0.01552 -0.82990 66 Ti 0.08701 -0.01580 0.62974 67 Ti 0.27625 0.04890 5.23323 68 O -0.02294 -0.01068 -3.75565 69 O 0.02097 0.00174 -0.04329 70 O -0.51851 0.38772 0.75462 71 O 0.28350 -0.09480 0.94101 72 Ti -0.44741 0.39748 -0.62926 73 Ti -0.17727 0.02369 -4.37771 74 O 0.04409 -0.12994 -1.07022 75 O 0.04434 -0.09769 3.90510 76 O -0.23665 -0.01510 -0.80521 77 O 0.41540 -0.00557 -0.89298 78 Ti -0.08571 0.03274 -0.14414 79 Ti -0.26133 0.04261 5.38090 80 O 0.00804 -0.00963 -2.83371 81 O 0.04214 -0.05156 -0.06826 82 O -1.17716 -0.17200 1.06419 83 O 1.22973 -0.10486 0.95996 84 Ti 0.55450 -0.05669 -0.78185 85 Ti 0.18262 -0.01667 -4.34086 86 O -0.03238 -0.00329 -1.02173 87 O -0.06471 0.00110 3.96358 88 O -0.57115 -0.00610 -0.89462 89 O 0.39043 -0.00195 -0.80547 90 Ti 0.08437 0.02545 0.65024 91 Ti 0.09958 0.02506 5.25527 92 O -0.03374 -0.03063 -3.77987 93 O 0.00427 -0.00889 -0.01914 94 O -0.41417 -0.10176 0.91031 95 O 0.21348 0.05488 0.89580 96 Pt -0.34724 -0.09574 0.11505 97 Pt 0.25199 -0.05109 -0.78403 98 Pt -0.07012 0.14558 0.08332 99 Pt 0.15457 0.49948 0.23009 100 Pt 0.26837 -0.40165 0.29850 101 Pt -0.00627 0.09855 -0.45942 102 Pt 0.09059 0.40461 -0.02865 103 Pt -0.39110 0.31647 -0.04659 104 Pt 0.14576 0.31561 -0.03907 105 Pt -0.07497 0.40974 0.12091 106 Pt 0.08350 -0.49422 -0.46428 107 Pt 0.05093 0.10171 0.16405 108 Pt -0.25621 -0.17915 -0.19941 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0477 -0.0094 11.0208 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8700 -0.0015 10.9273 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.6707 2.9006 11.0298 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9518 2.9713 10.9350 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2187 5.8973 11.0454 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8808 5.9427 10.9163 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3175 8.8954 10.9298 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8969 8.9123 10.9182 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2235 -0.0496 14.3150 97 Pt -0.1082 2.5708 12.3053 98 Pt 0.2507 2.2472 15.7649 99 Pt 0.3553 4.4191 14.1707 100 Pt 0.9656 0.0101 11.9874 101 Pt 2.0285 0.1940 15.9501 102 Pt 4.4860 0.3096 14.8745 103 Pt 2.0621 4.5648 12.1915 104 Pt 4.1066 1.7734 12.7501 105 Pt 1.7696 1.6895 13.8222 106 Pt 1.7705 4.2737 16.5449 107 Pt 3.5992 2.2268 16.4922 108 Pt 3.2835 3.6897 14.3863 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | Pt | | | | | | Pt | | Ptt | Pt O O | | Pt| O O | | Pt| O Pt Ti O O Ti O | | Ti|Pt Pt Ti O | | O Ti O O Ti Pt | | PtTi | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:50:27 -649.61870 9 17 iter: 2 08:50:49 -1.5 -625.91319 4 13 iter: 3 08:51:10 -1.7 -620.14097 7 12 iter: 4 08:51:29 -2.0 -618.58418 3 4 iter: 5 08:51:49 -2.2 -615.57153 3 5 iter: 6 08:52:08 -2.2 -614.56426 3 5 iter: 7 08:52:27 -2.4 -614.13803 2 3 iter: 8 08:52:46 -2.4 -614.07649 2 3 iter: 9 08:53:05 -2.6 -614.67992 2 4 iter: 10 08:53:24 -2.4 -614.43201 2 3 iter: 11 08:53:43 -2.5 -613.81173 3 3 iter: 12 08:54:02 -2.7 -613.59902 3 3 iter: 13 08:54:21 -2.9 -613.55163 2 3 iter: 14 08:54:40 -3.1 -613.54363 2 3 iter: 15 08:54:59 -3.2 -613.54179 2 2 iter: 16 08:55:17 -3.4 -613.53718 2 2 iter: 17 08:55:36 -3.5 -613.53613 2 2 iter: 18 08:55:55 -3.7 -613.53590 2 2 iter: 19 08:56:13 -3.8 -613.53490 2 2 iter: 20 08:56:32 -3.9 -613.53596 2 2 iter: 21 08:56:50 -4.1 -613.53601 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -279.08137 Potential: +196.79004 External: +0.00000 XC: -546.86830 Entropy (-ST): -0.96973 Local: +16.10848 ------------------------- Free Energy: -614.02087 Zero Kelvin: -613.53601 Fermi Level: -4.65810 Total Charge: -0.000000 electrons Dipole Moment: [-92.06218934 -86.71523356 0.86778233] Forces in eV/Ang: 0 Ti -0.81349 0.47598 0.34088 1 Ti -0.17798 0.54885 -4.04790 2 O 0.02711 -0.12029 -1.18676 3 O 0.09294 -0.09581 3.50739 4 O -0.19339 -0.03500 -0.82540 5 O 0.36208 -0.02592 -0.91531 6 Ti -0.11014 0.04164 0.00304 7 Ti -0.19172 -0.75787 4.84265 8 O 0.12954 0.15956 -2.53176 9 O -0.04239 0.13835 0.01072 10 O -1.30059 0.27112 1.15868 11 O 1.32404 -0.68703 0.48944 12 Ti 0.53105 -0.00817 -0.79197 13 Ti 0.16553 0.01023 -4.33805 14 O -0.03652 -0.00152 -1.02699 15 O -0.03986 -0.00660 3.92581 16 O -0.57684 -0.00776 -0.89477 17 O 0.41135 -0.03541 -0.82487 18 Ti 0.12947 0.01181 0.64745 19 Ti 0.31117 0.12444 5.23701 20 O -0.06083 -0.00322 -3.75819 21 O 0.04362 0.01359 -0.12914 22 O -0.61209 -0.33723 0.80741 23 O 0.17475 -0.04398 0.88493 24 Ti -0.59146 -0.77897 0.75581 25 Ti -0.17099 -0.03545 -3.77656 26 O 0.04205 0.12923 -1.17882 27 O 0.06326 0.11387 3.60547 28 O -0.14823 0.00664 -0.86843 29 O 0.31565 0.00678 -0.93061 30 Ti -0.12014 -0.04421 -0.16929 31 Ti -0.65322 -0.53148 3.93484 32 O -0.00604 0.02119 -2.21646 33 O -0.42738 0.18608 0.10443 34 O -0.94280 -0.52682 0.84327 35 O 2.13506 0.75567 -0.06643 36 Ti 0.46248 0.07577 -0.76894 37 Ti 0.17224 -0.00000 -4.32991 38 O -0.03201 0.00179 -1.02534 39 O -0.04532 0.00326 3.95198 40 O -0.57893 0.00798 -0.89474 41 O 0.40489 0.01516 -0.82886 42 Ti 0.11835 -0.02426 0.64922 43 Ti 0.50081 -0.14212 5.28698 44 O -0.09566 0.04643 -3.73098 45 O -0.01172 0.03012 0.05571 46 O -0.90735 -0.05208 0.44271 47 O 0.24722 0.08220 0.95175 48 Ti -0.64914 0.00517 -0.53074 49 Ti -0.17818 -0.52581 -4.10599 50 O 0.03284 0.12256 -1.06519 51 O 0.05078 0.07314 3.95996 52 O -0.20000 0.04470 -0.84090 53 O 0.35988 0.02498 -0.90971 54 Ti -0.06898 -0.06176 -0.14279 55 Ti 0.22102 -0.25373 4.41327 56 O 0.02895 -0.37228 -2.29093 57 O 0.25494 0.27869 0.00129 58 O -1.10685 0.28386 0.85694 59 O 1.71541 0.16496 0.59913 60 Ti 0.39445 0.02099 -0.75922 61 Ti 0.17487 0.00474 -4.32970 62 O -0.03878 0.00308 -1.02726 63 O -0.04080 0.00260 3.92209 64 O -0.57663 0.00679 -0.89630 65 O 0.39214 0.01187 -0.83321 66 Ti 0.09177 -0.01359 0.63724 67 Ti 0.30335 -0.06350 5.19383 68 O -0.02528 -0.00167 -3.77792 69 O 0.01017 -0.00442 0.13236 70 O -0.52502 0.40285 0.74689 71 O 0.28651 -0.10643 0.94923 72 Ti -0.46004 0.36611 -0.62357 73 Ti -0.17806 0.01484 -4.37625 74 O 0.04235 -0.13460 -1.07066 75 O 0.04869 -0.09556 3.90909 76 O -0.23290 -0.01447 -0.80817 77 O 0.41149 -0.00622 -0.89426 78 Ti -0.09141 0.03435 -0.10111 79 Ti -0.25852 0.20036 5.07185 80 O 0.00341 -0.04381 -2.84216 81 O 0.04644 0.23175 -0.03326 82 O -1.12556 -0.19761 1.05306 83 O 1.16647 -0.09112 0.93233 84 Ti 0.53569 -0.06060 -0.78377 85 Ti 0.18350 -0.01083 -4.33927 86 O -0.03187 -0.00450 -1.02060 87 O -0.06352 0.00092 3.96139 88 O -0.57491 -0.00816 -0.89517 89 O 0.39319 -0.00197 -0.80858 90 Ti 0.08907 0.02664 0.65989 91 Ti 0.10785 0.05537 5.11549 92 O -0.03526 -0.04130 -3.79613 93 O -0.01517 -0.03673 0.11335 94 O -0.41948 -0.09519 0.90939 95 O 0.21002 0.04673 0.89708 96 Pt -0.19723 0.07201 0.51151 97 Pt 0.09537 0.38301 -0.46811 98 Pt -0.22583 0.12081 0.05818 99 Pt -0.01044 0.01057 -0.14772 100 Pt 0.66040 -0.40599 -0.02731 101 Pt -0.08298 0.24600 -0.55423 102 Pt 0.03440 0.57946 -0.13085 103 Pt -0.50114 -0.02138 0.40648 104 Pt 0.00269 0.02372 0.30769 105 Pt 0.27180 0.27668 -0.04208 106 Pt 0.09317 -0.47153 -0.24320 107 Pt 0.00727 0.12156 -0.21737 108 Pt -0.18991 -0.14703 -0.04329 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0635 0.0120 10.9979 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8733 -0.0021 10.9375 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5840 2.9008 11.0463 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9618 2.9739 10.9465 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2361 5.9783 11.0124 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8819 5.9440 10.9319 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3304 8.9066 10.9306 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8943 8.9100 10.9319 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3542 -0.0657 14.3547 97 Pt -0.0490 2.6535 12.2358 98 Pt 0.1874 2.2708 15.6911 99 Pt 0.3655 4.5306 14.1359 100 Pt 0.9559 -0.0958 12.0576 101 Pt 2.0265 0.2348 15.7536 102 Pt 4.5697 0.3936 14.8885 103 Pt 1.9857 4.6726 12.1977 104 Pt 4.1289 1.8164 12.7702 105 Pt 1.7191 1.7050 13.7337 106 Pt 1.7541 4.2352 16.4511 107 Pt 3.6091 2.2647 16.4667 108 Pt 3.2248 3.7018 14.3105 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | PtPt | | | Pt | | PtPt | Pt O | | Pt| O O | | Pt|Pt Pt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:57:55 -701.63979 11 22 iter: 2 08:58:21 -1.2 -650.61296 21 26 iter: 3 08:58:44 -1.3 -642.16872 13 19 iter: 4 08:59:04 -1.4 -629.60466 6 7 iter: 5 08:59:24 -1.7 -625.10920 5 6 iter: 6 08:59:44 -1.8 -619.40886 7 7 iter: 7 09:00:04 -2.0 -628.42634 3 7 iter: 8 09:00:24 -1.4 -615.15022 4 10 iter: 9 09:00:45 -2.1 -615.33758 7 10 iter: 10 09:01:04 -2.2 -614.90548 3 4 iter: 11 09:01:23 -2.3 -614.55169 3 4 iter: 12 09:01:42 -2.4 -614.37459 3 3 iter: 13 09:02:01 -2.5 -614.33499 3 3 iter: 14 09:02:20 -2.5 -613.98438 3 4 iter: 15 09:02:39 -2.7 -613.87545 3 3 iter: 16 09:02:58 -2.8 -613.79763 3 3 iter: 17 09:03:17 -2.8 -613.79883 3 2 iter: 18 09:03:35 -2.9 -613.77102 3 3 iter: 19 09:03:54 -3.0 -613.78328 3 2 iter: 20 09:04:13 -3.1 -613.78609 2 2 iter: 21 09:04:31 -3.2 -613.78235 2 2 iter: 22 09:04:50 -3.3 -613.78225 2 2 iter: 23 09:05:09 -3.4 -613.78401 2 2 iter: 24 09:05:27 -3.7 -613.78196 2 2 iter: 25 09:05:46 -3.8 -613.77905 2 2 iter: 26 09:06:04 -4.0 -613.77512 2 1 iter: 27 09:06:23 -4.1 -613.77498 2 1 ------------------------------------ Converged After 27 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.47064 Potential: +194.73165 External: +0.00000 XC: -546.72338 Entropy (-ST): -0.91727 Local: +16.14602 ------------------------- Free Energy: -614.23361 Zero Kelvin: -613.77498 Fermi Level: -4.65078 Total Charge: -0.000000 electrons Dipole Moment: [-89.11145485 -79.69885181 0.89470389] Forces in eV/Ang: 0 Ti -0.61022 0.73119 0.46255 1 Ti -0.16554 0.52974 -4.09394 2 O 0.02687 -0.13223 -1.17863 3 O 0.07118 -0.12027 3.56783 4 O -0.20569 -0.02767 -0.83691 5 O 0.36242 -0.02449 -0.91182 6 Ti -0.10535 0.01643 0.06406 7 Ti -0.12111 -0.78478 4.83342 8 O 0.13915 0.19953 -2.65266 9 O -0.14176 -0.11763 0.37499 10 O -1.21496 0.29442 1.13084 11 O 1.25293 -0.59532 0.62858 12 Ti 0.49978 -0.07135 -0.80005 13 Ti 0.15674 -0.00310 -4.33645 14 O -0.03589 0.00513 -1.02752 15 O -0.03856 -0.00029 3.93088 16 O -0.57358 -0.00595 -0.89403 17 O 0.41800 -0.02412 -0.83439 18 Ti 0.12678 0.01361 0.63508 19 Ti 0.27733 0.04440 5.49704 20 O -0.06069 -0.00218 -3.75437 21 O 0.03591 0.02145 -0.28081 22 O -0.61009 -0.32473 0.82513 23 O 0.18843 -0.01638 0.88677 24 Ti -0.51212 -0.73910 0.51230 25 Ti -0.16992 0.04820 -3.77436 26 O 0.04135 0.11521 -1.19104 27 O 0.06610 0.10836 3.55092 28 O -0.14627 0.02256 -0.86792 29 O 0.31147 0.00254 -0.92887 30 Ti -0.12265 -0.03786 -0.18611 31 Ti -0.73434 -0.49473 3.84704 32 O 0.00588 0.12777 -2.17842 33 O -0.09780 0.34785 -0.06898 34 O -1.00256 -0.39701 0.93068 35 O 2.00368 0.58070 -0.03958 36 Ti 0.50332 0.04160 -0.78844 37 Ti 0.17308 -0.00903 -4.34054 38 O -0.03205 0.00139 -1.02492 39 O -0.04854 0.00434 3.96262 40 O -0.57835 0.00685 -0.89316 41 O 0.40781 0.02984 -0.83167 42 Ti 0.12015 -0.01932 0.63648 43 Ti 0.51676 -0.08572 5.53519 44 O -0.10182 0.02991 -3.72307 45 O -0.03392 -0.01473 -0.22659 46 O -0.88324 -0.14970 0.45131 47 O 0.25978 0.10318 0.96183 48 Ti -0.62096 0.01013 -0.50994 49 Ti -0.17930 -0.55285 -4.07135 50 O 0.03327 0.13724 -1.06917 51 O 0.04317 0.08437 3.94752 52 O -0.19081 0.03329 -0.84702 53 O 0.35136 0.02468 -0.91155 54 Ti -0.07359 -0.04343 -0.11385 55 Ti 0.10508 -0.12024 4.61557 56 O 0.04082 -0.39245 -2.41645 57 O -0.07787 -0.93635 0.66627 58 O -1.22774 0.19207 0.95493 59 O 1.82124 0.26263 0.54631 60 Ti 0.38881 0.12883 -0.75452 61 Ti 0.17582 0.01410 -4.33951 62 O -0.03801 -0.00307 -1.02770 63 O -0.04124 -0.00515 3.92402 64 O -0.57684 0.00485 -0.89493 65 O 0.39392 0.00211 -0.83390 66 Ti 0.09382 -0.01516 0.63165 67 Ti 0.33468 0.00807 5.48031 68 O -0.02905 -0.00230 -3.76427 69 O 0.01222 -0.02124 -0.21180 70 O -0.54486 0.43169 0.72835 71 O 0.28312 -0.12265 0.95590 72 Ti -0.46394 0.21557 -0.62902 73 Ti -0.17156 -0.02321 -4.37939 74 O 0.03917 -0.12305 -1.06771 75 O 0.05224 -0.07568 3.93056 76 O -0.23808 -0.02202 -0.81394 77 O 0.40779 -0.00227 -0.89418 78 Ti -0.09043 0.04047 0.00375 79 Ti -0.17370 0.88001 4.61863 80 O -0.00616 -0.04758 -2.89169 81 O -0.00332 0.23308 -0.10850 82 O -1.01019 -0.17487 1.00307 83 O 1.07556 -0.01963 0.90643 84 Ti 0.46131 -0.08521 -0.76318 85 Ti 0.17544 0.00033 -4.33680 86 O -0.03097 -0.00375 -1.02313 87 O -0.05734 0.00198 3.94502 88 O -0.57276 -0.00620 -0.89447 89 O 0.40043 -0.01057 -0.81610 90 Ti 0.08725 0.02141 0.64704 91 Ti 0.10126 0.01436 5.41213 92 O -0.03371 -0.02456 -3.78007 93 O 0.01808 0.01526 -0.20449 94 O -0.41668 -0.05680 0.91131 95 O 0.21029 0.02424 0.89497 96 Pt 0.18374 0.07862 0.33718 97 Pt -0.46152 0.58499 -0.39819 98 Pt -0.15832 -0.07271 -0.22683 99 Pt -0.59045 -0.23913 0.23777 100 Pt 0.54850 -0.14743 -0.10100 101 Pt 0.10618 0.19056 0.03999 102 Pt -0.02222 0.30881 -0.13750 103 Pt 0.32666 0.23391 -0.51801 104 Pt -0.15013 -0.13420 0.00850 105 Pt 0.62353 0.25928 -0.44643 106 Pt -0.07267 -0.09217 0.27471 107 Pt -0.17158 0.06213 -0.54703 108 Pt 0.02044 -0.10305 0.47650 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0765 0.0171 11.0016 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8772 -0.0017 10.9266 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5423 2.9171 11.0545 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9628 2.9745 10.9400 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2393 5.9465 11.0515 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8824 5.9432 10.9211 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3363 8.9249 10.9192 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8944 8.9101 10.9215 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3698 -0.0612 14.3831 97 Pt -0.0657 2.7419 12.1343 98 Pt 0.1650 2.2886 15.6267 99 Pt 0.3280 4.5490 14.1107 100 Pt 0.9648 -0.1283 12.0675 101 Pt 2.0281 0.2610 15.6693 102 Pt 4.6114 0.4514 14.8791 103 Pt 1.9882 4.7280 12.1377 104 Pt 4.1362 1.8346 12.7515 105 Pt 1.7205 1.7250 13.6333 106 Pt 1.7441 4.2006 16.4367 107 Pt 3.5990 2.2921 16.4171 108 Pt 3.1926 3.6933 14.3054 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | PtPt | | | Pt | | Ptt | Pt O | | Pt| O O | | Pt|Pt Pt Ti O O Ti O | | Ti| Pt Ti O | | O Ti O O Ti Pt | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:07:23 -614.12253 3 6 iter: 2 09:07:43 -2.5 -614.12845 3 4 iter: 3 09:08:02 -2.7 -614.07343 3 2 iter: 4 09:08:21 -2.8 -614.00107 3 3 iter: 5 09:08:40 -2.9 -614.04086 3 3 iter: 6 09:08:59 -2.9 -614.03778 2 3 iter: 7 09:09:17 -3.0 -613.97317 3 3 iter: 8 09:09:36 -3.1 -613.99152 3 2 iter: 9 09:09:55 -3.4 -613.99530 2 2 iter: 10 09:10:13 -3.5 -613.98291 3 2 iter: 11 09:10:32 -3.6 -613.98797 2 2 iter: 12 09:10:51 -3.8 -613.98919 2 2 iter: 13 09:11:09 -3.9 -613.98526 2 2 iter: 14 09:11:28 -4.0 -613.98746 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.96489 Potential: +191.75590 External: +0.00000 XC: -547.47588 Entropy (-ST): -0.86730 Local: +16.13107 ------------------------- Free Energy: -614.42111 Zero Kelvin: -613.98746 Fermi Level: -4.65473 Total Charge: -0.000000 electrons Dipole Moment: [-85.97290655 -77.77694015 0.90309901] Forces in eV/Ang: 0 Ti -0.59601 0.88658 0.46191 1 Ti -0.17125 0.55631 -4.11725 2 O 0.02703 -0.16001 -1.17948 3 O 0.07236 -0.14264 3.57849 4 O -0.19807 -0.03595 -0.83190 5 O 0.35982 -0.02741 -0.91086 6 Ti -0.11312 0.03391 0.06251 7 Ti -0.09992 -0.39989 4.65610 8 O 0.14630 0.17187 -2.62565 9 O -0.16155 -0.22024 0.32114 10 O -1.19601 0.29832 1.11070 11 O 1.26811 -0.58030 0.69644 12 Ti 0.51004 -0.09230 -0.81502 13 Ti 0.16319 0.00074 -4.33904 14 O -0.03645 0.00250 -1.02664 15 O -0.03924 -0.00055 3.93898 16 O -0.58190 -0.00854 -0.89434 17 O 0.41916 -0.03296 -0.82867 18 Ti 0.13435 0.01972 0.64266 19 Ti 0.27903 0.04782 5.27778 20 O -0.06512 -0.01162 -3.76738 21 O 0.00436 0.00329 -0.05732 22 O -0.59370 -0.34650 0.83953 23 O 0.18009 -0.01673 0.89394 24 Ti -0.46056 -0.64887 0.20581 25 Ti -0.17034 0.13953 -3.72047 26 O 0.04281 0.11152 -1.21114 27 O 0.06440 0.10600 3.43519 28 O -0.13190 0.01732 -0.86974 29 O 0.29885 -0.00139 -0.93223 30 Ti -0.13344 -0.04558 -0.18137 31 Ti -0.80506 -0.40908 3.93716 32 O 0.02232 0.15112 -2.17708 33 O 0.12338 0.12414 -0.37495 34 O -1.05904 -0.33908 0.98368 35 O 2.03647 0.45985 -0.03269 36 Ti 0.52280 0.04852 -0.80183 37 Ti 0.17350 -0.00770 -4.33872 38 O -0.03275 0.00319 -1.02426 39 O -0.04948 0.00466 3.96717 40 O -0.58602 0.00552 -0.89383 41 O 0.41399 0.02459 -0.83251 42 Ti 0.13254 -0.02044 0.64483 43 Ti 0.55939 -0.03664 5.34638 44 O -0.10802 0.02771 -3.71864 45 O -0.02533 -0.02300 -0.06198 46 O -0.91166 -0.26989 0.44543 47 O 0.25323 0.10426 0.96703 48 Ti -0.65768 -0.13108 -0.48591 49 Ti -0.18410 -0.62665 -4.01116 50 O 0.03453 0.16616 -1.07316 51 O 0.04243 0.10846 3.94283 52 O -0.17305 0.04514 -0.84708 53 O 0.33729 0.02761 -0.91566 54 Ti -0.08091 -0.05459 -0.15723 55 Ti 0.06482 -0.24787 4.47775 56 O 0.05038 -0.34150 -2.23837 57 O 0.36149 0.13334 -0.24461 58 O -1.25657 0.17815 0.97839 59 O 1.87120 0.38470 0.35928 60 Ti 0.43181 0.09371 -0.77345 61 Ti 0.18024 0.00948 -4.34115 62 O -0.03879 -0.00155 -1.02632 63 O -0.04408 -0.00287 3.93619 64 O -0.58550 0.00555 -0.89509 65 O 0.39742 0.01311 -0.83087 66 Ti 0.10356 -0.02074 0.63948 67 Ti 0.37830 -0.03438 5.28011 68 O -0.03396 0.00644 -3.77808 69 O -0.00046 0.00111 0.02023 70 O -0.60714 0.52790 0.68460 71 O 0.26716 -0.11842 0.95858 72 Ti -0.54171 0.20049 -0.66643 73 Ti -0.17936 -0.06890 -4.38975 74 O 0.04013 -0.11865 -1.06488 75 O 0.05971 -0.06950 3.96469 76 O -0.22642 -0.01715 -0.80848 77 O 0.40378 0.00128 -0.89457 78 Ti -0.09422 0.03962 -0.05382 79 Ti -0.16845 0.51727 4.88483 80 O -0.01431 -0.07674 -2.89642 81 O -0.03141 -0.13608 0.18186 82 O -1.10972 -0.20436 1.03717 83 O 1.21109 -0.01876 0.95225 84 Ti 0.48812 -0.03783 -0.77685 85 Ti 0.18242 0.00064 -4.34128 86 O -0.03224 -0.00478 -1.02199 87 O -0.06010 -0.00112 3.95576 88 O -0.58148 -0.00352 -0.89483 89 O 0.40023 -0.00856 -0.81248 90 Ti 0.09224 0.02213 0.65257 91 Ti 0.11393 0.00560 5.19334 92 O -0.03439 -0.02254 -3.78491 93 O -0.00150 0.01865 0.03290 94 O -0.40547 -0.02340 0.91249 95 O 0.19432 0.02052 0.89849 96 Pt 0.25380 -0.04628 0.06636 97 Pt -0.26014 0.33954 0.41170 98 Pt 0.06092 -0.25910 -0.43470 99 Pt -0.11318 -0.27178 -0.08233 100 Pt 0.39109 -0.21275 -0.02151 101 Pt 0.13135 0.32715 -0.02491 102 Pt -0.06705 0.11024 -0.20665 103 Pt -0.44138 -0.36632 0.73680 104 Pt 0.01152 -0.05495 0.02559 105 Pt -0.09431 0.37149 -0.39614 106 Pt -0.32125 0.22899 0.39815 107 Pt -0.08841 -0.18431 -0.22706 108 Pt 0.01123 0.39717 -0.11479 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0515 -0.0014 11.0306 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8799 -0.0016 10.9196 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5328 2.9325 11.0348 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9627 2.9724 10.9358 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2673 5.9253 11.0665 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8831 5.9425 10.9152 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3358 8.9195 10.9318 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8949 8.9127 10.9188 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3544 -0.0643 14.3983 97 Pt -0.1032 2.8090 12.1222 98 Pt 0.1527 2.2758 15.5536 99 Pt 0.2882 4.5502 14.1290 100 Pt 1.0103 -0.1828 12.0882 101 Pt 2.0437 0.3055 15.6277 102 Pt 4.6353 0.4886 14.8552 103 Pt 1.9541 4.7468 12.1676 104 Pt 4.1420 1.8443 12.7377 105 Pt 1.7146 1.7884 13.5419 106 Pt 1.6966 4.2024 16.4662 107 Pt 3.5845 2.2924 16.3689 108 Pt 3.1766 3.7223 14.2985 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | PtPt | | | Pt | | Ptt | Pt O O | | Pt| O O | | |Pt PtTi O O Ti O | | Pt| Pt Ti O | | O Ti O O Ti Pt | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:12:32 -655.56761 11 18 iter: 2 09:12:55 -1.4 -623.03694 11 20 iter: 3 09:13:15 -1.9 -620.49240 3 4 iter: 4 09:13:35 -2.0 -616.51999 3 7 iter: 5 09:13:55 -2.2 -615.40975 4 8 iter: 6 09:14:14 -2.3 -614.83615 2 3 iter: 7 09:14:33 -2.4 -614.52341 3 3 iter: 8 09:14:51 -2.6 -614.44867 2 3 iter: 9 09:15:10 -2.7 -614.38837 2 3 iter: 10 09:15:29 -2.8 -614.27507 3 3 iter: 11 09:15:48 -2.8 -614.21512 2 3 iter: 12 09:16:07 -3.0 -614.20840 2 3 iter: 13 09:16:26 -3.2 -614.20704 2 2 iter: 14 09:16:44 -3.4 -614.20788 2 2 iter: 15 09:17:03 -3.5 -614.20554 2 2 iter: 16 09:17:22 -3.6 -614.20474 2 2 iter: 17 09:17:40 -3.7 -614.20804 2 2 iter: 18 09:17:59 -3.9 -614.20807 2 2 iter: 19 09:18:17 -4.0 -614.20675 2 2 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.98221 Potential: +192.42767 External: +0.00000 XC: -547.38668 Entropy (-ST): -0.85048 Local: +16.15971 ------------------------- Free Energy: -614.63199 Zero Kelvin: -614.20675 Fermi Level: -4.65083 Total Charge: -0.000000 electrons Dipole Moment: [-81.20313597 -71.89107443 0.88517477] Forces in eV/Ang: 0 Ti -0.49850 0.86877 0.67204 1 Ti -0.17352 0.55298 -4.13101 2 O 0.02588 -0.16246 -1.17939 3 O 0.07763 -0.14817 3.57430 4 O -0.19948 -0.03302 -0.82706 5 O 0.36522 -0.02834 -0.90946 6 Ti -0.10976 0.03405 0.00785 7 Ti -0.11470 -0.49957 4.89821 8 O 0.14862 0.19929 -2.50508 9 O -0.09145 -0.02613 -0.17493 10 O -1.24314 0.31418 1.12589 11 O 1.27783 -0.64432 0.65017 12 Ti 0.54650 -0.10141 -0.82351 13 Ti 0.16660 -0.00148 -4.34832 14 O -0.03653 0.00119 -1.02662 15 O -0.04201 -0.00081 3.94807 16 O -0.58233 -0.00963 -0.89387 17 O 0.41613 -0.02853 -0.82468 18 Ti 0.13142 0.01982 0.64647 19 Ti 0.27060 0.01859 5.15368 20 O -0.06264 -0.00419 -3.77488 21 O -0.01390 0.01321 0.09592 22 O -0.57718 -0.33705 0.84767 23 O 0.17759 -0.00938 0.89690 24 Ti -0.42106 -0.60394 0.12665 25 Ti -0.17199 0.15976 -3.71710 26 O 0.04487 0.10760 -1.21501 27 O 0.05525 0.10806 3.41550 28 O -0.13391 0.01056 -0.86602 29 O 0.30373 -0.00144 -0.93190 30 Ti -0.13490 -0.04245 -0.19903 31 Ti -0.85739 -0.64925 4.14986 32 O 0.01657 0.10638 -2.25041 33 O 0.15276 -0.03290 -0.10711 34 O -1.12971 -0.37363 1.00962 35 O 2.02579 0.43053 0.03965 36 Ti 0.52832 0.10202 -0.79785 37 Ti 0.17426 -0.00250 -4.34575 38 O -0.03299 0.00150 -1.02498 39 O -0.05098 0.00114 3.96933 40 O -0.58597 0.00645 -0.89383 41 O 0.41263 0.01633 -0.82925 42 Ti 0.13032 -0.02052 0.64406 43 Ti 0.53234 -0.04387 5.19744 44 O -0.10644 0.02687 -3.70608 45 O 0.00820 0.00846 0.06519 46 O -0.86880 -0.30840 0.48419 47 O 0.25901 0.09331 0.97001 48 Ti -0.64365 -0.17709 -0.48636 49 Ti -0.18299 -0.63754 -4.00025 50 O 0.03400 0.17057 -1.07388 51 O 0.04144 0.11344 3.94504 52 O -0.17541 0.04577 -0.84682 53 O 0.33933 0.02843 -0.91598 54 Ti -0.08467 -0.05176 -0.15701 55 Ti 0.02683 -0.06632 4.49303 56 O 0.04395 -0.35338 -2.19650 57 O 0.11471 0.12726 -0.34257 58 O -1.19103 0.17050 0.93602 59 O 1.88866 0.41120 0.37402 60 Ti 0.41112 0.06752 -0.76337 61 Ti 0.18018 0.01083 -4.34326 62 O -0.03898 -0.00122 -1.02725 63 O -0.04327 -0.00183 3.93381 64 O -0.58443 0.00528 -0.89444 65 O 0.39693 0.01061 -0.82630 66 Ti 0.10309 -0.02086 0.63339 67 Ti 0.36781 -0.05121 5.15102 68 O -0.03359 0.00066 -3.77512 69 O -0.00643 0.00769 0.16726 70 O -0.64560 0.55436 0.66702 71 O 0.28349 -0.12665 0.96057 72 Ti -0.55217 0.20468 -0.67682 73 Ti -0.17930 -0.07374 -4.39565 74 O 0.04142 -0.11657 -1.06350 75 O 0.05869 -0.06834 3.96996 76 O -0.22922 -0.01514 -0.80823 77 O 0.40647 0.00126 -0.89411 78 Ti -0.09364 0.03379 -0.09094 79 Ti -0.13715 0.43747 5.15952 80 O -0.01831 -0.07206 -2.87432 81 O -0.03853 -0.09422 -0.07419 82 O -1.12065 -0.19493 1.03049 83 O 1.25516 -0.03891 0.97799 84 Ti 0.50867 -0.05478 -0.77738 85 Ti 0.18158 -0.00306 -4.34418 86 O -0.03268 -0.00254 -1.02209 87 O -0.06168 0.00064 3.96089 88 O -0.58073 -0.00333 -0.89427 89 O 0.39979 -0.00515 -0.81102 90 Ti 0.09092 0.02222 0.65139 91 Ti 0.11140 0.06489 5.11034 92 O -0.03332 -0.02513 -3.77181 93 O -0.00858 -0.02796 0.09128 94 O -0.41111 -0.01853 0.91524 95 O 0.20613 0.03131 0.90107 96 Pt 0.25341 -0.26906 -0.19185 97 Pt -0.55978 0.41888 0.21266 98 Pt 0.14829 -0.13086 -0.18544 99 Pt -0.05222 -0.07272 0.03655 100 Pt 0.41173 0.08901 0.06365 101 Pt -0.08250 0.36504 -0.45342 102 Pt -0.00963 -0.08481 -0.20335 103 Pt -0.18394 -0.07949 0.28896 104 Pt -0.00685 0.19546 -0.10297 105 Pt -0.08154 -0.36214 0.00312 106 Pt -0.17481 -0.02041 0.05442 107 Pt -0.06148 0.18398 0.11091 108 Pt -0.02011 0.42321 0.01433 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 2.9894 -0.0259 11.0427 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8799 -0.0001 10.9192 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5429 2.9409 11.0072 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9693 2.9715 10.9401 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.3123 5.9027 11.0742 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8819 5.9420 10.9247 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3340 8.9067 10.9343 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8937 8.9126 10.9247 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3759 -0.1102 14.3795 97 Pt -0.2205 3.0090 12.0954 98 Pt 0.1376 2.2757 15.3352 99 Pt 0.2301 4.6247 14.1253 100 Pt 1.0442 -0.2827 12.0962 101 Pt 2.0573 0.4242 15.4026 102 Pt 4.7389 0.5547 14.8136 103 Pt 1.9017 4.8601 12.1879 104 Pt 4.1561 1.8687 12.7047 105 Pt 1.6947 1.8207 13.3095 106 Pt 1.5782 4.2160 16.4637 107 Pt 3.5269 2.3512 16.2633 108 Pt 3.0858 3.7851 14.2510 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt Pt | | | Pt | | Ptt | Pt O O | | Pt| O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O | | O Ti O O Ti Pt | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:19:18 -614.58497 4 6 iter: 2 09:19:38 -2.4 -614.61298 4 4 iter: 3 09:19:57 -2.5 -614.51360 3 2 iter: 4 09:20:16 -2.6 -614.41591 3 3 iter: 5 09:20:35 -2.7 -614.58226 3 4 iter: 6 09:20:54 -2.7 -614.47414 3 3 iter: 7 09:21:13 -2.9 -614.41496 3 3 iter: 8 09:21:31 -3.2 -614.40432 3 2 iter: 9 09:21:50 -3.3 -614.40003 3 2 iter: 10 09:22:09 -3.4 -614.41642 3 2 iter: 11 09:22:27 -3.5 -614.41211 2 2 iter: 12 09:22:46 -3.7 -614.40755 2 2 iter: 13 09:23:05 -3.9 -614.40963 2 2 iter: 14 09:23:23 -4.0 -614.40636 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -269.85832 Potential: +187.66759 External: +0.00000 XC: -547.94001 Entropy (-ST): -0.84598 Local: +16.14738 ------------------------- Free Energy: -614.82935 Zero Kelvin: -614.40636 Fermi Level: -4.63442 Total Charge: -0.000000 electrons Dipole Moment: [-68.92641219 -58.33305503 0.91497035] Forces in eV/Ang: 0 Ti -0.43575 0.82026 0.83308 1 Ti -0.16945 0.54749 -4.13602 2 O 0.02252 -0.16250 -1.17757 3 O 0.08305 -0.14964 3.55943 4 O -0.19543 -0.02920 -0.82370 5 O 0.35860 -0.02820 -0.90723 6 Ti -0.10592 0.03091 -0.03839 7 Ti -0.15002 -0.63380 4.91491 8 O 0.16402 0.22346 -2.40293 9 O 0.21865 0.04083 -0.36379 10 O -1.30858 0.34146 1.15674 11 O 1.26345 -0.82356 0.52360 12 Ti 0.58959 -0.10134 -0.83551 13 Ti 0.16438 -0.00513 -4.34846 14 O -0.03559 -0.00077 -1.02530 15 O -0.04277 -0.00224 3.95259 16 O -0.58052 -0.00960 -0.89215 17 O 0.41669 -0.02107 -0.82294 18 Ti 0.13247 0.02103 0.63313 19 Ti 0.26235 -0.05160 5.21321 20 O -0.05889 0.00920 -3.76443 21 O -0.01427 -0.00408 0.10891 22 O -0.59623 -0.34098 0.85528 23 O 0.18213 -0.00279 0.89956 24 Ti -0.34790 -0.62521 0.04427 25 Ti -0.16689 0.17879 -3.70945 26 O 0.04670 0.10072 -1.21763 27 O 0.03310 0.12418 3.39272 28 O -0.12908 0.00645 -0.86218 29 O 0.29570 -0.00239 -0.93074 30 Ti -0.14426 -0.03962 -0.22228 31 Ti -0.92219 -0.86663 4.16590 32 O 0.00857 0.06125 -2.29536 33 O 0.05796 0.01225 0.11354 34 O -1.17964 -0.45474 1.00823 35 O 1.92386 0.46704 0.17003 36 Ti 0.50472 0.16515 -0.77309 37 Ti 0.16925 0.00549 -4.34181 38 O -0.03192 -0.00176 -1.02575 39 O -0.05109 -0.00401 3.96187 40 O -0.58326 0.00642 -0.89292 41 O 0.41442 0.00892 -0.82715 42 Ti 0.13226 -0.02011 0.63055 43 Ti 0.51887 -0.04813 5.17634 44 O -0.10926 0.01054 -3.68031 45 O 0.07052 0.03022 0.08823 46 O -0.80174 -0.34060 0.55759 47 O 0.27999 0.08827 0.97748 48 Ti -0.62369 -0.26425 -0.47643 49 Ti -0.17538 -0.63668 -3.98409 50 O 0.03081 0.17652 -1.07475 51 O 0.03787 0.12576 3.94486 52 O -0.16986 0.04491 -0.84916 53 O 0.32752 0.02829 -0.91637 54 Ti -0.09571 -0.04664 -0.14661 55 Ti 0.00122 -0.01505 4.37913 56 O 0.02834 -0.35020 -2.14321 57 O -0.09657 0.28792 -0.38759 58 O -1.09625 0.17232 0.86467 59 O 1.95501 0.44671 0.31430 60 Ti 0.36985 0.04424 -0.74277 61 Ti 0.17466 0.01584 -4.33294 62 O -0.03818 -0.00058 -1.02885 63 O -0.04078 -0.00065 3.92169 64 O -0.58069 0.00450 -0.89349 65 O 0.39960 0.00568 -0.82127 66 Ti 0.10682 -0.02102 0.61597 67 Ti 0.36813 0.07533 5.23602 68 O -0.03597 -0.01121 -3.73779 69 O 0.01169 -0.00062 -0.04834 70 O -0.76424 0.67027 0.57021 71 O 0.31566 -0.14470 0.96418 72 Ti -0.54681 0.21787 -0.71363 73 Ti -0.17220 -0.09112 -4.39594 74 O 0.04150 -0.11092 -1.06182 75 O 0.05357 -0.06672 3.97524 76 O -0.22603 -0.01594 -0.81065 77 O 0.39497 0.00253 -0.89347 78 Ti -0.09630 0.02759 -0.11502 79 Ti -0.07655 0.34820 5.16186 80 O -0.02098 -0.07277 -2.86349 81 O -0.04008 0.02437 -0.09549 82 O -1.12428 -0.18457 1.01527 83 O 1.31550 -0.06530 1.00838 84 Ti 0.52700 -0.09236 -0.77847 85 Ti 0.17454 -0.01193 -4.33617 86 O -0.03192 0.00164 -1.02217 87 O -0.06239 0.00423 3.96055 88 O -0.57752 -0.00221 -0.89299 89 O 0.40314 -0.00272 -0.81067 90 Ti 0.09234 0.02009 0.63729 91 Ti 0.11079 0.02613 5.26760 92 O -0.03315 -0.01208 -3.74903 93 O 0.01101 -0.01355 -0.03924 94 O -0.42625 -0.01602 0.92350 95 O 0.21520 0.04583 0.89937 96 Pt 0.34131 -0.34772 -0.50674 97 Pt -0.40997 0.05721 0.00852 98 Pt -0.11415 -0.04016 0.32417 99 Pt 0.01213 0.34140 0.31755 100 Pt 0.21186 0.11823 -0.01661 101 Pt 0.13773 -0.41634 0.04086 102 Pt -0.45863 0.14535 -0.03775 103 Pt -0.16970 0.06658 -0.12756 104 Pt 0.25278 0.45469 0.05840 105 Pt -0.48263 0.55158 -0.11254 106 Pt -0.00259 -0.34727 -0.24577 107 Pt 0.23452 0.10919 0.39708 108 Pt -0.03768 0.09628 -0.26866 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 2.9978 -0.0469 11.0398 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8843 0.0015 10.9297 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5183 2.9811 10.9881 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9737 2.9717 10.9412 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.3304 5.8944 11.0323 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8849 5.9421 10.9283 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3305 8.9057 10.9305 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8950 8.9124 10.9243 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2762 -0.1705 14.3507 97 Pt -0.3403 3.1240 12.0314 98 Pt 0.1199 2.2286 15.3233 99 Pt 0.1699 4.6100 14.1956 100 Pt 1.2039 -0.3158 12.1517 101 Pt 2.0862 0.4750 15.3594 102 Pt 4.6857 0.6417 14.7458 103 Pt 1.8080 4.8531 12.1961 104 Pt 4.1688 1.9657 12.6911 105 Pt 1.6721 1.9305 13.2224 106 Pt 1.5487 4.1504 16.4950 107 Pt 3.5465 2.3631 16.2778 108 Pt 3.0934 3.8572 14.2489 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt Pt | | | Pt | | Ptt | Pt O | | Pt| O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O | | O Ti O O Ti Pt | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:24:27 -649.74188 10 18 iter: 2 09:24:50 -1.5 -624.05615 6 16 iter: 3 09:25:10 -1.9 -621.04839 5 6 iter: 4 09:25:30 -2.1 -618.27228 5 6 iter: 5 09:25:50 -2.2 -615.55742 3 5 iter: 6 09:26:09 -2.2 -615.87167 6 6 iter: 7 09:26:29 -2.3 -615.24814 4 5 iter: 8 09:26:48 -2.4 -615.04677 3 3 iter: 9 09:27:08 -2.5 -615.97092 3 7 iter: 10 09:27:27 -2.1 -615.71900 3 4 iter: 11 09:27:46 -2.4 -615.17798 3 4 iter: 12 09:28:05 -2.3 -614.62315 3 3 iter: 13 09:28:25 -2.4 -614.51311 3 4 iter: 14 09:28:44 -2.9 -614.54661 3 3 iter: 15 09:29:03 -3.1 -614.55769 3 3 iter: 16 09:29:21 -3.2 -614.54544 3 2 iter: 17 09:29:40 -3.3 -614.53774 2 2 iter: 18 09:29:59 -3.4 -614.51812 3 2 iter: 19 09:30:18 -3.4 -614.50763 2 3 iter: 20 09:30:37 -3.4 -614.52872 3 2 iter: 21 09:30:55 -3.7 -614.52714 2 2 iter: 22 09:31:14 -3.8 -614.52465 2 2 iter: 23 09:31:32 -3.9 -614.52657 2 1 iter: 24 09:31:51 -4.0 -614.53258 2 2 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.93029 Potential: +191.37456 External: +0.00000 XC: -547.68853 Entropy (-ST): -0.87150 Local: +16.14743 ------------------------- Free Energy: -614.96833 Zero Kelvin: -614.53258 Fermi Level: -4.63749 Total Charge: -0.000000 electrons Dipole Moment: [-61.12043889 -47.19291907 0.89893194] Forces in eV/Ang: 0 Ti -0.20338 0.63959 1.01695 1 Ti -0.15447 0.47428 -4.16756 2 O 0.01942 -0.16010 -1.16209 3 O 0.06871 -0.14196 3.59719 4 O -0.21172 -0.01999 -0.82331 5 O 0.36183 -0.01948 -0.90193 6 Ti -0.10049 0.02847 -0.08070 7 Ti -0.14650 -0.88301 4.62752 8 O 0.16436 0.28733 -2.35265 9 O 0.44464 0.36189 -0.34357 10 O -1.29596 0.35536 1.15517 11 O 1.24692 -0.83048 0.43309 12 Ti 0.59899 -0.15089 -0.85117 13 Ti 0.15064 -0.01418 -4.35265 14 O -0.03247 -0.00036 -1.02412 15 O -0.04150 0.00041 3.96782 16 O -0.57064 -0.00280 -0.88849 17 O 0.42059 -0.00948 -0.82253 18 Ti 0.12745 0.01841 0.59679 19 Ti 0.24557 0.04450 5.31766 20 O -0.05264 0.03349 -3.69081 21 O -0.01860 0.00004 -0.15590 22 O -0.58053 -0.27439 0.87666 23 O 0.20837 0.02243 0.90918 24 Ti -0.23776 -0.64853 -0.09705 25 Ti -0.15149 0.25138 -3.74098 26 O 0.04450 0.07690 -1.21768 27 O 0.01953 0.12840 3.39572 28 O -0.14378 0.00149 -0.86136 29 O 0.29840 -0.00811 -0.92515 30 Ti -0.14789 -0.03404 -0.19433 31 Ti -0.86595 -0.83152 4.11392 32 O -0.00123 -0.02160 -2.32457 33 O 0.13865 -0.30801 0.32471 34 O -1.29430 -0.43339 1.06244 35 O 1.92022 0.37590 0.26902 36 Ti 0.47023 0.24559 -0.76429 37 Ti 0.15362 0.01217 -4.34723 38 O -0.02854 -0.00479 -1.02667 39 O -0.04720 -0.00981 3.96519 40 O -0.57280 0.00344 -0.89037 41 O 0.41834 0.00268 -0.82770 42 Ti 0.12998 -0.01214 0.60715 43 Ti 0.46972 -0.23846 5.21189 44 O -0.10846 0.00806 -3.65531 45 O 0.19120 0.02925 0.22449 46 O -0.78781 -0.39567 0.59257 47 O 0.32815 0.08267 0.98941 48 Ti -0.57623 -0.26031 -0.41680 49 Ti -0.15971 -0.61569 -3.96070 50 O 0.02618 0.17724 -1.07703 51 O 0.03676 0.12442 3.92899 52 O -0.18140 0.03708 -0.85527 53 O 0.32315 0.02462 -0.91541 54 Ti -0.09748 -0.03703 -0.06373 55 Ti -0.01612 0.25037 3.79509 56 O 0.02930 -0.33806 -2.26084 57 O -0.55747 0.15072 0.36941 58 O -0.98297 0.13767 0.81513 59 O 1.97625 0.43132 0.31879 60 Ti 0.29895 0.03416 -0.73548 61 Ti 0.15795 0.02114 -4.33078 62 O -0.03490 -0.00217 -1.02990 63 O -0.03477 -0.00112 3.91872 64 O -0.57128 0.00077 -0.89122 65 O 0.40748 -0.00100 -0.82387 66 Ti 0.10847 -0.01820 0.59431 67 Ti 0.35097 0.23392 5.19245 68 O -0.03731 -0.03260 -3.69652 69 O 0.00538 -0.02794 -0.12165 70 O -0.88901 0.75175 0.45803 71 O 0.36877 -0.16275 0.97134 72 Ti -0.46695 0.20205 -0.72536 73 Ti -0.15479 -0.11244 -4.37786 74 O 0.03932 -0.08731 -1.05986 75 O 0.03998 -0.05716 3.96656 76 O -0.23808 -0.01455 -0.81829 77 O 0.38981 0.00358 -0.89190 78 Ti -0.09546 0.01631 -0.07633 79 Ti -0.07585 0.33572 4.97702 80 O -0.00471 -0.02601 -2.87345 81 O -0.04603 0.02577 0.00088 82 O -1.07809 -0.15224 1.00074 83 O 1.28408 -0.04331 1.00281 84 Ti 0.49137 -0.12065 -0.77771 85 Ti 0.15496 -0.01550 -4.33101 86 O -0.02866 0.00605 -1.02275 87 O -0.05718 0.00753 3.95963 88 O -0.56830 -0.00161 -0.89052 89 O 0.41213 0.00104 -0.81860 90 Ti 0.09037 0.01136 0.61696 91 Ti 0.11547 -0.01333 5.28348 92 O -0.03207 -0.01099 -3.74466 93 O 0.01103 0.00211 -0.02318 94 O -0.44361 -0.01324 0.92392 95 O 0.24081 0.04987 0.90163 96 Pt 0.12974 -0.46264 -0.41551 97 Pt -0.29522 -0.08424 0.50322 98 Pt 0.01732 -0.03966 0.12900 99 Pt 0.23843 0.30629 0.08572 100 Pt -0.22913 0.50508 -0.08028 101 Pt -0.06940 -0.13823 -0.39091 102 Pt 0.24269 -0.40702 0.16511 103 Pt 0.27055 0.29063 -0.34360 104 Pt -0.04073 0.56622 -0.20030 105 Pt -0.69199 0.26009 0.25029 106 Pt 0.01255 -0.24239 -0.33396 107 Pt 0.00159 0.65277 0.18463 108 Pt -0.31145 -0.14523 0.16372 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0169 -0.0356 11.0254 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8823 0.0025 10.9137 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5349 2.9846 10.9873 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9965 2.9743 10.9518 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.3050 5.9181 11.0303 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8860 5.9395 10.9134 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3247 8.9107 10.9352 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8961 8.9129 10.9174 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2671 -0.2523 14.2885 97 Pt -0.4349 3.2255 12.0689 98 Pt 0.0944 2.2132 15.2496 99 Pt 0.1619 4.6882 14.2074 100 Pt 1.2263 -0.3244 12.1185 101 Pt 2.1074 0.4917 15.2275 102 Pt 4.7109 0.6738 14.7375 103 Pt 1.7767 4.9267 12.1734 104 Pt 4.1854 2.0387 12.6900 105 Pt 1.5866 2.0194 13.1114 106 Pt 1.4970 4.1251 16.4555 107 Pt 3.5359 2.4374 16.2561 108 Pt 3.0243 3.8798 14.2144 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt Pt | | | Pt | | Ptt | Pt O | | Pt| O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO | Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:32:52 -614.85660 2 6 iter: 2 09:33:11 -2.5 -614.84007 3 3 iter: 3 09:33:30 -2.7 -614.78371 3 2 iter: 4 09:33:49 -2.8 -614.73641 3 2 iter: 5 09:34:08 -2.9 -614.80636 3 3 iter: 6 09:34:27 -2.9 -614.76471 3 2 iter: 7 09:34:46 -3.0 -614.68384 3 3 iter: 8 09:35:04 -3.0 -614.70801 3 2 iter: 9 09:35:23 -3.4 -614.74404 3 2 iter: 10 09:35:42 -3.4 -614.73786 2 2 iter: 11 09:36:01 -3.5 -614.71250 3 2 iter: 12 09:36:19 -3.6 -614.71792 3 2 iter: 13 09:36:38 -3.9 -614.72313 2 2 iter: 14 09:36:57 -4.1 -614.72280 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.38859 Potential: +198.98583 External: +0.00000 XC: -546.98615 Entropy (-ST): -0.93547 Local: +16.13385 ------------------------- Free Energy: -615.19053 Zero Kelvin: -614.72280 Fermi Level: -4.63370 Total Charge: -0.000000 electrons Dipole Moment: [-57.95189955 -41.32703702 0.88325892] Forces in eV/Ang: 0 Ti -0.22870 0.55649 1.05155 1 Ti -0.15190 0.45486 -4.15284 2 O 0.01765 -0.13913 -1.16117 3 O 0.07491 -0.12780 3.58163 4 O -0.21315 -0.01718 -0.82601 5 O 0.36032 -0.01825 -0.90276 6 Ti -0.09638 0.02097 -0.07366 7 Ti -0.13602 -1.01685 4.57784 8 O 0.16047 0.32202 -2.40208 9 O 0.41263 0.35551 -0.22279 10 O -1.28021 0.34379 1.14897 11 O 1.28174 -0.85851 0.35833 12 Ti 0.56697 -0.15894 -0.84681 13 Ti 0.14770 -0.01373 -4.35294 14 O -0.03217 0.00067 -1.02515 15 O -0.03968 0.00130 3.96467 16 O -0.56966 -0.00127 -0.88734 17 O 0.42170 -0.00724 -0.82336 18 Ti 0.12561 0.01179 0.59485 19 Ti 0.26114 -0.06299 5.06862 20 O -0.05000 0.03309 -3.72693 21 O -0.02753 -0.00132 0.24321 22 O -0.59842 -0.26268 0.86291 23 O 0.21397 0.01479 0.90695 24 Ti -0.30949 -0.70830 0.18370 25 Ti -0.14944 0.18807 -3.78008 26 O 0.04515 0.07575 -1.20367 27 O 0.01346 0.13375 3.46658 28 O -0.15063 0.00862 -0.85946 29 O 0.30261 -0.00084 -0.92368 30 Ti -0.14207 -0.03212 -0.20511 31 Ti -0.76397 -0.78568 3.97773 32 O -0.00427 0.00089 -2.29257 33 O 0.00682 -0.07693 0.07201 34 O -1.28089 -0.43428 1.03955 35 O 1.86551 0.48782 0.29774 36 Ti 0.44691 0.21497 -0.74492 37 Ti 0.15111 0.01057 -4.34843 38 O -0.02774 -0.00408 -1.02744 39 O -0.04666 -0.00798 3.96374 40 O -0.57049 0.00940 -0.89045 41 O 0.41739 0.00758 -0.82697 42 Ti 0.12272 -0.01371 0.59970 43 Ti 0.49142 0.00023 5.10780 44 O -0.11585 0.00664 -3.56567 45 O 0.18392 0.02120 0.11514 46 O -0.73594 -0.34466 0.58703 47 O 0.36542 0.11850 1.00239 48 Ti -0.55913 -0.19615 -0.37456 49 Ti -0.15736 -0.55142 -3.99692 50 O 0.02467 0.15797 -1.07804 51 O 0.03447 0.11415 3.92657 52 O -0.18771 0.03101 -0.85310 53 O 0.32771 0.01757 -0.91414 54 Ti -0.09199 -0.03023 -0.06311 55 Ti -0.01260 0.29455 3.84335 56 O 0.03305 -0.33700 -2.27688 57 O -0.45783 -0.04171 0.33940 58 O -1.00537 0.18489 0.82570 59 O 1.94787 0.34798 0.27831 60 Ti 0.29667 0.05041 -0.73919 61 Ti 0.15499 0.01927 -4.33432 62 O -0.03425 -0.00316 -1.03012 63 O -0.03397 -0.00249 3.91970 64 O -0.56927 -0.00466 -0.89134 65 O 0.40702 -0.00385 -0.82375 66 Ti 0.10644 -0.01003 0.59142 67 Ti 0.34218 0.02382 5.05276 68 O -0.03738 -0.02758 -3.72950 69 O -0.00599 0.00545 0.23852 70 O -0.89858 0.75164 0.39249 71 O 0.40589 -0.18424 0.98420 72 Ti -0.44384 0.21914 -0.69873 73 Ti -0.15250 -0.09453 -4.36636 74 O 0.03954 -0.08723 -1.06202 75 O 0.03636 -0.05856 3.94487 76 O -0.23882 -0.01604 -0.81929 77 O 0.38769 0.00265 -0.89333 78 Ti -0.09372 0.01590 -0.06249 79 Ti -0.09778 0.55837 4.91720 80 O 0.00378 -0.02064 -2.85220 81 O -0.03773 0.01686 -0.09999 82 O -1.08326 -0.15794 1.01542 83 O 1.24535 -0.03221 0.96753 84 Ti 0.48633 -0.10415 -0.78108 85 Ti 0.15162 -0.01303 -4.33330 86 O -0.02798 0.00558 -1.02321 87 O -0.05655 0.00625 3.95743 88 O -0.56750 -0.00333 -0.88993 89 O 0.41410 -0.00016 -0.82061 90 Ti 0.09059 0.01115 0.61804 91 Ti 0.12923 0.09029 5.05759 92 O -0.03368 -0.01374 -3.72152 93 O -0.01125 -0.01318 0.12820 94 O -0.45900 -0.03183 0.92344 95 O 0.25476 0.04663 0.90496 96 Pt 0.34608 -0.00659 -0.23662 97 Pt -0.53803 -0.00918 -0.17813 98 Pt -0.01939 -0.27028 0.03728 99 Pt 0.17828 0.20228 0.01343 100 Pt -0.31125 0.81758 0.15664 101 Pt -0.05026 0.29517 -0.29549 102 Pt 0.01662 -0.02258 0.18015 103 Pt 0.08737 0.22806 -0.26410 104 Pt -0.37802 0.20953 0.26802 105 Pt 0.13135 -0.52374 0.31628 106 Pt -0.06992 -0.13420 0.00010 107 Pt -0.12502 -0.10498 -0.22823 108 Pt -0.03723 0.04429 0.16943 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0912 0.0146 10.9981 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8772 0.0020 10.9214 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5628 2.9843 10.9707 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0336 2.9781 10.9679 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2342 5.9549 11.0449 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8866 5.9384 10.9205 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3136 8.9095 10.9399 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8963 8.9133 10.9216 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.1876 -0.3160 14.2058 97 Pt -0.5653 3.2572 12.0837 98 Pt 0.0896 2.1601 15.2432 99 Pt 0.1903 4.7403 14.2035 100 Pt 1.2152 -0.2020 12.0577 101 Pt 2.1258 0.5053 15.1706 102 Pt 4.6843 0.6862 14.7496 103 Pt 1.7585 4.9481 12.1380 104 Pt 4.1609 2.1098 12.7257 105 Pt 1.5337 2.0506 13.1054 106 Pt 1.4713 4.0949 16.4502 107 Pt 3.5267 2.4528 16.2416 108 Pt 2.9863 3.8965 14.2045 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt Pt | | | Pt | |PtPt | Pt | | Pt| O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:38:01 -654.27242 11 18 iter: 2 09:38:24 -1.5 -623.74633 12 20 iter: 3 09:38:44 -1.9 -621.29669 3 4 iter: 4 09:39:05 -2.0 -616.68840 4 11 iter: 5 09:39:25 -2.1 -616.62798 5 6 iter: 6 09:39:44 -2.3 -615.84951 3 3 iter: 7 09:40:03 -2.3 -615.29132 4 5 iter: 8 09:40:22 -2.5 -615.16726 3 3 iter: 9 09:40:41 -2.6 -615.20389 3 3 iter: 10 09:41:00 -2.6 -615.00680 3 4 iter: 11 09:41:19 -2.7 -614.88460 3 3 iter: 12 09:41:38 -2.8 -614.94230 3 3 iter: 13 09:41:57 -3.0 -614.91125 3 3 iter: 14 09:42:16 -3.2 -614.89657 2 2 iter: 15 09:42:34 -3.3 -614.90324 3 2 iter: 16 09:42:53 -3.5 -614.89950 2 2 iter: 17 09:43:12 -3.6 -614.90030 2 2 iter: 18 09:43:30 -3.7 -614.90215 2 2 iter: 19 09:43:49 -4.0 -614.90270 2 2 iter: 20 09:44:08 -4.1 -614.90149 2 1 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.44600 Potential: +190.77480 External: +0.00000 XC: -547.98099 Entropy (-ST): -0.93260 Local: +16.21700 ------------------------- Free Energy: -615.36779 Zero Kelvin: -614.90149 Fermi Level: -4.62244 Total Charge: -0.000000 electrons Dipole Moment: [-65.86298488 -48.13180667 0.89682429] Forces in eV/Ang: 0 Ti -0.34311 0.61137 0.96533 1 Ti -0.13940 0.48023 -4.13264 2 O 0.01387 -0.13114 -1.16752 3 O 0.08368 -0.11896 3.56228 4 O -0.21618 -0.01690 -0.82812 5 O 0.35038 -0.01454 -0.90160 6 Ti -0.10338 0.02473 -0.05610 7 Ti -0.10977 -1.13105 4.62281 8 O 0.13648 0.32641 -2.47459 9 O -0.01989 -0.08376 0.25830 10 O -1.28215 0.30248 1.14119 11 O 1.40845 -0.76292 0.47983 12 Ti 0.49007 -0.13968 -0.83856 13 Ti 0.13456 -0.01156 -4.35072 14 O -0.02998 0.00151 -1.02630 15 O -0.03414 0.00150 3.95858 16 O -0.56120 0.00517 -0.88314 17 O 0.42572 -0.01104 -0.82356 18 Ti 0.13101 0.00647 0.55593 19 Ti 0.26537 -0.06221 5.17689 20 O -0.04735 0.05786 -3.67428 21 O -0.00054 0.05397 0.05895 22 O -0.61506 -0.25731 0.86367 23 O 0.23061 0.00232 0.90316 24 Ti -0.37420 -0.75713 0.44937 25 Ti -0.13384 0.12965 -3.78393 26 O 0.04394 0.08052 -1.19696 27 O 0.00919 0.14001 3.50272 28 O -0.15811 0.00748 -0.86164 29 O 0.29276 0.00217 -0.92113 30 Ti -0.14100 -0.02069 -0.19279 31 Ti -0.59850 -0.42233 3.34766 32 O 0.00135 0.01560 -2.28083 33 O -0.06435 -0.03231 0.46116 34 O -1.18560 -0.41844 0.98683 35 O 1.87756 0.63727 0.20952 36 Ti 0.38942 0.14217 -0.75699 37 Ti 0.13473 0.00654 -4.34780 38 O -0.02449 -0.00345 -1.02719 39 O -0.04139 -0.00356 3.96542 40 O -0.56092 0.01136 -0.88800 41 O 0.42291 0.00653 -0.82597 42 Ti 0.12281 -0.01204 0.56660 43 Ti 0.52744 -0.05241 5.27120 44 O -0.13222 0.00179 -3.47842 45 O 0.20413 -0.00209 0.01309 46 O -0.74136 -0.32605 0.54956 47 O 0.44669 0.16699 1.02952 48 Ti -0.56541 -0.13694 -0.31382 49 Ti -0.14201 -0.51723 -4.01066 50 O 0.02191 0.15233 -1.08142 51 O 0.03497 0.10915 3.90601 52 O -0.19664 0.02788 -0.85201 53 O 0.32063 0.01276 -0.91139 54 Ti -0.08784 -0.03528 -0.06964 55 Ti -0.03501 0.60245 3.90801 56 O 0.03893 -0.34730 -2.24357 57 O -0.04415 -0.30592 -0.04943 58 O -1.05227 0.28500 0.86122 59 O 1.90423 0.26917 0.27017 60 Ti 0.30252 0.08363 -0.75860 61 Ti 0.13768 0.01605 -4.33758 62 O -0.03157 -0.00316 -1.02889 63 O -0.03086 -0.00402 3.92541 64 O -0.56044 -0.00855 -0.88923 65 O 0.41360 -0.00401 -0.82841 66 Ti 0.11027 -0.00446 0.56190 67 Ti 0.37179 0.10841 5.16219 68 O -0.03732 -0.04285 -3.68649 69 O -0.00898 -0.00421 0.08469 70 O -0.90259 0.79089 0.28822 71 O 0.47486 -0.20813 1.01075 72 Ti -0.46137 0.13012 -0.68959 73 Ti -0.14232 -0.10068 -4.35684 74 O 0.03794 -0.09086 -1.06401 75 O 0.03898 -0.05284 3.94649 76 O -0.24231 -0.00682 -0.81580 77 O 0.38057 0.00098 -0.89160 78 Ti -0.09307 0.01220 -0.07887 79 Ti -0.16662 0.62932 4.88232 80 O 0.01239 0.02904 -2.80108 81 O -0.00969 0.22687 -0.23225 82 O -1.10057 -0.18662 1.05453 83 O 1.14159 0.02165 0.88797 84 Ti 0.49058 -0.08789 -0.78297 85 Ti 0.13963 -0.00811 -4.33588 86 O -0.02502 0.00429 -1.02345 87 O -0.05511 0.00470 3.95564 88 O -0.56015 -0.00703 -0.88657 89 O 0.41935 0.00589 -0.82120 90 Ti 0.09489 0.00900 0.60082 91 Ti 0.13172 0.07859 5.17241 92 O -0.03539 -0.01397 -3.70303 93 O 0.00053 -0.02187 0.04109 94 O -0.47523 -0.01861 0.92396 95 O 0.27380 0.03759 0.90803 96 Pt -0.00656 0.07576 -0.00232 97 Pt -0.15928 -0.05012 -0.09195 98 Pt -0.26392 0.02408 0.14075 99 Pt 0.03585 -0.22966 -0.16976 100 Pt 0.07673 -0.26333 -0.25798 101 Pt -0.18662 0.18021 -0.01252 102 Pt 0.40683 -0.03144 -0.05585 103 Pt -0.13941 -0.04537 0.02612 104 Pt -0.17361 -0.15639 -0.00736 105 Pt 0.04815 0.47872 0.01792 106 Pt -0.15807 -0.16584 0.10965 107 Pt -0.21338 -0.00851 -0.13471 108 Pt -0.08172 0.33538 0.30704 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1198 0.0257 11.0033 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8759 0.0068 10.9302 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5588 2.9926 10.9891 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0766 2.9794 10.9743 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2046 5.9417 11.0354 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8869 5.9375 10.9279 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3067 8.9242 10.9188 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8969 8.9123 10.9227 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.1347 -0.3692 14.1537 97 Pt -0.6963 3.3428 12.0614 98 Pt 0.0481 2.1246 15.1976 99 Pt 0.1778 4.7703 14.2033 100 Pt 1.2576 -0.1972 12.0264 101 Pt 2.1277 0.5676 15.0685 102 Pt 4.7273 0.7289 14.7281 103 Pt 1.7018 4.9895 12.1254 104 Pt 4.1409 2.1676 12.7323 105 Pt 1.4933 2.1501 13.0201 106 Pt 1.4057 4.0484 16.4620 107 Pt 3.4968 2.4794 16.1997 108 Pt 2.9364 3.9687 14.2115 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | | | Pt | |PtPt | Pt | | Pt| O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:45:09 -615.18097 3 6 iter: 2 09:45:28 -2.6 -615.02327 3 3 iter: 3 09:45:46 -2.8 -615.01676 2 2 iter: 4 09:46:05 -2.9 -615.00868 3 2 iter: 5 09:46:24 -2.9 -614.98717 2 3 iter: 6 09:46:43 -3.1 -615.01217 3 3 iter: 7 09:47:02 -3.2 -614.98575 3 3 iter: 8 09:47:21 -3.5 -614.98982 2 2 iter: 9 09:47:39 -3.6 -614.98516 2 2 iter: 10 09:47:58 -3.7 -614.98538 2 2 iter: 11 09:48:17 -3.8 -614.98783 2 2 iter: 12 09:48:35 -4.0 -614.98639 2 2 iter: 13 09:48:54 -4.2 -614.98575 2 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.31302 Potential: +194.38849 External: +0.00000 XC: -547.71349 Entropy (-ST): -0.98928 Local: +16.14691 ------------------------- Free Energy: -615.48038 Zero Kelvin: -614.98575 Fermi Level: -4.61927 Total Charge: -0.000000 electrons Dipole Moment: [-70.26996222 -45.2412988 0.87288311] Forces in eV/Ang: 0 Ti -0.36185 0.58131 0.97344 1 Ti -0.12941 0.46406 -4.12805 2 O 0.01087 -0.12180 -1.16423 3 O 0.08790 -0.11387 3.55763 4 O -0.21702 -0.01790 -0.82721 5 O 0.33896 -0.01045 -0.89871 6 Ti -0.10435 0.02987 -0.05989 7 Ti -0.11375 -0.74840 4.35611 8 O 0.12638 0.29942 -2.44744 9 O 0.09304 -0.15130 0.14636 10 O -1.26516 0.29762 1.12862 11 O 1.44792 -0.76031 0.42612 12 Ti 0.45410 -0.16243 -0.83692 13 Ti 0.12303 -0.00980 -4.34837 14 O -0.02759 0.00101 -1.02574 15 O -0.02980 0.00279 3.95783 16 O -0.55607 0.01053 -0.87776 17 O 0.43291 -0.01231 -0.82086 18 Ti 0.13256 0.00383 0.51525 19 Ti 0.27429 0.01480 5.29509 20 O -0.04587 0.08458 -3.59712 21 O 0.00706 0.01779 -0.12300 22 O -0.64474 -0.24028 0.86623 23 O 0.25352 0.00214 0.90780 24 Ti -0.37851 -0.79206 0.55498 25 Ti -0.12080 0.10921 -3.80550 26 O 0.04208 0.07516 -1.18832 27 O 0.00424 0.13990 3.55052 28 O -0.16243 0.00827 -0.86177 29 O 0.28292 0.00240 -0.91704 30 Ti -0.14031 -0.02217 -0.19012 31 Ti -0.51086 -0.21317 3.40215 32 O 0.00925 0.00572 -2.20800 33 O -0.21445 0.11360 -0.23114 34 O -1.19733 -0.37321 0.99053 35 O 1.87568 0.67862 0.19426 36 Ti 0.34400 0.12452 -0.75994 37 Ti 0.12053 0.00474 -4.34544 38 O -0.02178 -0.00222 -1.02700 39 O -0.03746 -0.00228 3.96498 40 O -0.55477 0.01166 -0.88533 41 O 0.42977 0.00632 -0.82609 42 Ti 0.11964 -0.01092 0.53529 43 Ti 0.56767 -0.20476 5.29571 44 O -0.15007 0.00634 -3.40766 45 O 0.26594 0.03334 0.16362 46 O -0.71277 -0.33386 0.50858 47 O 0.51701 0.20915 1.05602 48 Ti -0.55277 -0.12159 -0.22958 49 Ti -0.12993 -0.47377 -4.02149 50 O 0.01834 0.14344 -1.08439 51 O 0.03642 0.10557 3.89395 52 O -0.19810 0.02734 -0.85028 53 O 0.31067 0.01048 -0.90823 54 Ti -0.08774 -0.03577 -0.08176 55 Ti -0.01272 0.36813 3.84842 56 O 0.05336 -0.27780 -2.23245 57 O 0.07779 -0.05605 0.01016 58 O -1.06060 0.28837 0.87620 59 O 1.86122 0.17914 0.23876 60 Ti 0.30003 0.08901 -0.76953 61 Ti 0.12604 0.01397 -4.33923 62 O -0.02923 -0.00313 -1.02801 63 O -0.02882 -0.00451 3.93157 64 O -0.55538 -0.01019 -0.88674 65 O 0.42044 -0.00203 -0.82703 66 Ti 0.11290 -0.00033 0.52660 67 Ti 0.37864 0.29463 5.16526 68 O -0.03950 -0.07098 -3.62083 69 O -0.00602 -0.04156 -0.06530 70 O -0.94791 0.85049 0.14070 71 O 0.55366 -0.23633 1.03828 72 Ti -0.44959 0.12360 -0.67436 73 Ti -0.13272 -0.10725 -4.34290 74 O 0.03627 -0.08566 -1.06408 75 O 0.03555 -0.04917 3.93670 76 O -0.23954 -0.00541 -0.81365 77 O 0.36742 -0.00053 -0.88948 78 Ti -0.09289 0.01193 -0.09356 79 Ti -0.22393 0.46690 4.69405 80 O 0.02571 0.02731 -2.83464 81 O 0.04065 -0.02468 0.29746 82 O -1.16168 -0.20397 1.09221 83 O 1.16498 0.05108 0.86103 84 Ti 0.49853 -0.05762 -0.78774 85 Ti 0.12840 -0.00630 -4.33688 86 O -0.02209 0.00364 -1.02378 87 O -0.05365 0.00284 3.95485 88 O -0.55570 -0.01062 -0.88163 89 O 0.42655 0.00633 -0.82019 90 Ti 0.09814 0.00696 0.57486 91 Ti 0.14953 0.02561 5.24017 92 O -0.03883 -0.01272 -3.68584 93 O 0.00115 0.00465 0.02226 94 O -0.49886 -0.02339 0.92273 95 O 0.28685 0.02975 0.91033 96 Pt -0.23352 0.15682 0.11576 97 Pt -0.04711 -0.16919 0.03290 98 Pt -0.20372 0.03046 -0.02156 99 Pt -0.13826 -0.39239 -0.22057 100 Pt -0.00110 0.23503 0.03171 101 Pt 0.13057 0.17402 0.06244 102 Pt 0.09757 0.07999 0.07277 103 Pt -0.10143 -0.13028 0.00367 104 Pt -0.00370 -0.20790 0.42750 105 Pt -0.26456 0.14193 -0.09637 106 Pt -0.21173 -0.17136 0.12053 107 Pt -0.09401 -0.10150 -0.11031 108 Pt 0.02470 0.17205 0.08761 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1812 0.0290 11.0128 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8765 0.0138 10.9221 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5158 3.0091 10.9845 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.1572 2.9860 11.0088 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1759 5.9201 11.0315 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8873 5.9310 10.9272 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3032 8.9342 10.9294 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8982 8.9114 10.9267 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.1035 -0.4233 14.1173 97 Pt -0.8589 3.4193 12.0275 98 Pt -0.0201 2.0891 15.1587 99 Pt 0.1367 4.7552 14.1865 100 Pt 1.3251 -0.1483 12.0149 101 Pt 2.1446 0.6534 14.9632 102 Pt 4.7779 0.7788 14.7116 103 Pt 1.6373 5.0151 12.1075 104 Pt 4.1216 2.2259 12.7859 105 Pt 1.4185 2.2804 12.9340 106 Pt 1.3156 3.9585 16.4851 107 Pt 3.4595 2.5065 16.1525 108 Pt 2.8862 4.0703 14.2386 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt Pt | | | Pt | | Pt | Pt Pt | | Pt O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:49:56 -642.87041 3 11 iter: 2 09:50:19 -1.5 -623.24272 9 19 iter: 3 09:50:41 -1.7 -619.38272 7 11 iter: 4 09:51:00 -2.0 -617.17910 3 6 iter: 5 09:51:20 -2.1 -615.78498 2 5 iter: 6 09:51:40 -2.2 -615.72193 4 6 iter: 7 09:51:59 -2.3 -615.38387 3 5 iter: 8 09:52:18 -2.5 -615.31743 3 2 iter: 9 09:52:37 -2.5 -615.12155 3 3 iter: 10 09:52:56 -2.6 -615.15625 3 3 iter: 11 09:53:15 -2.8 -615.15675 3 3 iter: 12 09:53:34 -2.8 -615.08776 3 3 iter: 13 09:53:52 -3.0 -615.06906 2 2 iter: 14 09:54:11 -3.1 -615.06717 2 2 iter: 15 09:54:30 -3.2 -615.07507 3 3 iter: 16 09:54:49 -3.4 -615.06813 3 2 iter: 17 09:55:07 -3.5 -615.06714 2 2 iter: 18 09:55:26 -3.7 -615.07202 2 2 iter: 19 09:55:45 -3.9 -615.07064 2 2 iter: 20 09:56:03 -4.0 -615.06858 2 1 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -284.87707 Potential: +201.08440 External: +0.00000 XC: -546.98096 Entropy (-ST): -1.07844 Local: +16.24427 ------------------------- Free Energy: -615.60780 Zero Kelvin: -615.06858 Fermi Level: -4.61047 Total Charge: -0.000000 electrons Dipole Moment: [-70.49405243 -45.03251193 0.84572853] Forces in eV/Ang: 0 Ti -0.32135 0.52356 0.97938 1 Ti -0.10903 0.42672 -4.13456 2 O 0.00603 -0.11319 -1.15803 3 O 0.08741 -0.10432 3.57018 4 O -0.23012 -0.01899 -0.82517 5 O 0.33150 -0.00703 -0.89095 6 Ti -0.10408 0.03365 -0.07012 7 Ti -0.08864 -0.75361 4.43406 8 O 0.10364 0.30609 -2.42333 9 O 0.06148 -0.07086 0.02932 10 O -1.22087 0.27199 1.10095 11 O 1.46080 -0.70991 0.41936 12 Ti 0.37127 -0.20214 -0.83066 13 Ti 0.10067 -0.01000 -4.34935 14 O -0.02324 0.00143 -1.02599 15 O -0.02267 0.00622 3.96176 16 O -0.54167 0.01632 -0.86691 17 O 0.43952 -0.01403 -0.81660 18 Ti 0.13244 0.00596 0.42856 19 Ti 0.26880 -0.15075 5.26177 20 O -0.03816 0.12099 -3.53431 21 O -0.01195 -0.03041 0.06828 22 O -0.67740 -0.20521 0.88172 23 O 0.31347 0.00330 0.91761 24 Ti -0.37667 -0.77801 0.67281 25 Ti -0.09731 0.10597 -3.83959 26 O 0.03863 0.06073 -1.18044 27 O -0.00362 0.12759 3.60015 28 O -0.18164 0.00522 -0.86093 29 O 0.27660 0.00201 -0.90916 30 Ti -0.13750 -0.01810 -0.17415 31 Ti -0.41380 -0.08457 3.44487 32 O 0.01735 -0.01185 -2.22160 33 O -0.03265 -0.33028 0.31960 34 O -1.21570 -0.28977 1.00248 35 O 1.86480 0.65652 0.16317 36 Ti 0.25760 0.10657 -0.76899 37 Ti 0.09485 0.00243 -4.34850 38 O -0.01692 -0.00152 -1.02649 39 O -0.03075 -0.00124 3.97011 40 O -0.54013 0.01186 -0.87998 41 O 0.43821 0.00338 -0.82632 42 Ti 0.11543 -0.00547 0.47267 43 Ti 0.65859 -0.00470 5.27495 44 O -0.17250 -0.00620 -3.16003 45 O 0.33293 0.05569 -0.07159 46 O -0.69170 -0.36417 0.43245 47 O 0.65865 0.28575 1.10294 48 Ti -0.53585 -0.11731 -0.12184 49 Ti -0.10734 -0.40722 -4.02010 50 O 0.01233 0.13435 -1.09136 51 O 0.04195 0.10535 3.86064 52 O -0.21173 0.02115 -0.84810 53 O 0.30182 0.00427 -0.90298 54 Ti -0.08511 -0.03236 -0.07448 55 Ti -0.00738 0.38931 3.54688 56 O 0.07120 -0.25272 -2.24506 57 O 0.19743 0.24503 -0.00717 58 O -1.08045 0.27513 0.90973 59 O 1.75978 0.08212 0.19740 60 Ti 0.27090 0.10732 -0.78373 61 Ti 0.10127 0.01141 -4.34507 62 O -0.02451 -0.00364 -1.02714 63 O -0.02364 -0.00616 3.94338 64 O -0.54248 -0.01513 -0.88189 65 O 0.43132 -0.00080 -0.82758 66 Ti 0.11696 0.00014 0.45621 67 Ti 0.40429 0.26750 5.15384 68 O -0.03787 -0.09941 -3.55438 69 O -0.02103 0.00746 -0.01445 70 O -0.97042 0.94533 -0.10675 71 O 0.69189 -0.29861 1.08058 72 Ti -0.40769 0.09564 -0.66790 73 Ti -0.11270 -0.13315 -4.31632 74 O 0.03371 -0.06995 -1.06406 75 O 0.02784 -0.03977 3.93238 76 O -0.24675 0.00209 -0.81362 77 O 0.35561 0.00204 -0.88478 78 Ti -0.09172 0.00509 -0.13286 79 Ti -0.27817 0.53222 4.88851 80 O 0.03453 0.03091 -2.77993 81 O 0.04818 -0.24392 0.05281 82 O -1.20889 -0.22320 1.12714 83 O 1.18049 0.10314 0.83208 84 Ti 0.47932 -0.02292 -0.79067 85 Ti 0.10503 -0.00205 -4.34052 86 O -0.01734 0.00348 -1.02437 87 O -0.04938 0.00094 3.95656 88 O -0.54260 -0.01118 -0.87218 89 O 0.43503 0.01071 -0.82076 90 Ti 0.10070 0.00077 0.51824 91 Ti 0.16272 0.08155 5.26219 92 O -0.04114 0.00216 -3.59362 93 O 0.00959 0.03413 -0.07129 94 O -0.54863 -0.01906 0.92441 95 O 0.33395 0.01780 0.91766 96 Pt -0.05776 0.41165 0.02374 97 Pt -0.18252 -0.31475 0.12406 98 Pt 0.04992 -0.22969 -0.26348 99 Pt -0.23260 -0.48411 -0.21541 100 Pt -0.20051 0.31413 0.40779 101 Pt -0.10425 -0.00046 -0.14371 102 Pt -0.04808 -0.01778 0.41548 103 Pt 0.01592 -0.12787 0.06936 104 Pt -0.35072 0.22855 -0.34903 105 Pt -0.30093 -0.01060 -0.07140 106 Pt -0.20665 -0.00392 0.05714 107 Pt 0.10117 -0.04665 0.08552 108 Pt 0.03812 -0.01272 -0.18424 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2836 0.0331 11.0335 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8768 0.0214 10.9108 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4456 2.9952 11.0210 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.3143 3.0021 11.0413 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1496 5.9058 11.0190 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8859 5.9229 10.9222 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3019 8.9274 10.9356 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9019 8.9133 10.9194 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.0739 -0.4649 14.0803 97 Pt -1.1222 3.4788 11.9802 98 Pt -0.1166 2.0131 15.1071 99 Pt 0.0465 4.6707 14.1350 100 Pt 1.4176 -0.0317 12.0107 101 Pt 2.1486 0.7601 14.8204 102 Pt 4.8326 0.8421 14.7363 103 Pt 1.5618 5.0200 12.0847 104 Pt 4.0467 2.3281 12.8328 105 Pt 1.3169 2.4804 12.8394 106 Pt 1.1776 3.8228 16.5280 107 Pt 3.4193 2.5358 16.1024 108 Pt 2.8192 4.2087 14.2725 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | Pt | Pt Pt | | | O O | | PttO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:57:04 -617.29926 3 6 iter: 2 09:57:24 -2.1 -615.34941 3 5 iter: 3 09:57:43 -2.4 -615.21765 3 3 iter: 4 09:58:02 -2.5 -615.15615 3 2 iter: 5 09:58:21 -2.5 -615.09480 3 3 iter: 6 09:58:40 -2.7 -615.01982 3 3 iter: 7 09:58:59 -2.8 -615.04504 3 3 iter: 8 09:59:18 -2.9 -614.99646 3 3 iter: 9 09:59:37 -3.1 -615.00142 3 2 iter: 10 09:59:56 -3.3 -614.99863 2 2 iter: 11 10:00:14 -3.4 -614.99588 2 2 iter: 12 10:00:33 -3.5 -615.00297 2 2 iter: 13 10:00:52 -3.6 -614.99926 2 2 iter: 14 10:01:11 -3.9 -615.00098 2 2 iter: 15 10:01:29 -4.0 -615.00177 1 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -283.23663 Potential: +200.18341 External: +0.00000 XC: -547.49695 Entropy (-ST): -1.22214 Local: +16.15947 ------------------------- Free Energy: -615.61284 Zero Kelvin: -615.00177 Fermi Level: -4.60276 Total Charge: -0.000000 electrons Dipole Moment: [-65.06492432 -50.96939949 0.76754399] Forces in eV/Ang: 0 Ti -0.27780 0.41892 0.92165 1 Ti -0.07855 0.36917 -4.16694 2 O -0.00110 -0.10116 -1.14671 3 O 0.08496 -0.08696 3.61294 4 O -0.25199 -0.01779 -0.82203 5 O 0.32336 0.00100 -0.87515 6 Ti -0.09935 0.03134 -0.09763 7 Ti -0.04917 -0.73808 4.65414 8 O 0.05856 0.27914 -2.35278 9 O -0.17146 -0.09789 -0.19658 10 O -1.16526 0.22962 1.06315 11 O 1.46645 -0.57901 0.49233 12 Ti 0.23585 -0.27931 -0.82382 13 Ti 0.06807 -0.01312 -4.34527 14 O -0.01698 0.00473 -1.02596 15 O -0.01177 0.01312 3.96087 16 O -0.52205 0.02640 -0.84931 17 O 0.45116 -0.01323 -0.81290 18 Ti 0.12740 0.01411 0.26758 19 Ti 0.24769 -0.28046 5.03268 20 O -0.03977 0.23755 -3.34439 21 O -0.04153 0.00413 0.38174 22 O -0.72094 -0.13622 0.90643 23 O 0.41329 0.01472 0.93072 24 Ti -0.37014 -0.73972 0.85020 25 Ti -0.06695 0.10812 -3.91140 26 O 0.03410 0.04019 -1.16777 27 O -0.01850 0.09826 3.66742 28 O -0.21048 0.00343 -0.85382 29 O 0.27081 0.00054 -0.89357 30 Ti -0.12245 -0.01121 -0.20599 31 Ti -0.31302 -0.00818 3.60925 32 O 0.04476 -0.01635 -2.08378 33 O -0.00624 -0.00043 -0.49301 34 O -1.20925 -0.13462 1.01052 35 O 1.80001 0.61166 0.08848 36 Ti 0.13118 0.04523 -0.81994 37 Ti 0.06290 -0.00636 -4.35413 38 O -0.01043 -0.00040 -1.02474 39 O -0.02123 0.00116 3.97745 40 O -0.51993 0.01105 -0.86903 41 O 0.44827 0.00457 -0.82415 42 Ti 0.10445 0.00197 0.34339 43 Ti 0.79152 -0.10464 4.88218 44 O -0.19982 -0.00996 -2.73310 45 O -0.83890 -0.25552 -0.33379 46 O -0.70926 -0.42839 0.28970 47 O 0.90407 0.40848 1.18547 48 Ti -0.51664 -0.02416 -0.02905 49 Ti -0.07643 -0.31717 -4.03844 50 O 0.00262 0.11941 -1.09988 51 O 0.05793 0.10281 3.81673 52 O -0.23159 0.00785 -0.83931 53 O 0.29190 -0.00165 -0.88979 54 Ti -0.07793 -0.03008 -0.08972 55 Ti 0.07034 0.06681 3.60635 56 O 0.09304 -0.24499 -2.28123 57 O 0.15193 0.34015 0.16371 58 O -1.20794 0.18178 1.01373 59 O 1.63264 -0.08852 0.14895 60 Ti 0.21780 0.21641 -0.81105 61 Ti 0.06794 0.01145 -4.35536 62 O -0.01775 -0.00615 -1.02542 63 O -0.01598 -0.01288 3.95808 64 O -0.52431 -0.01967 -0.87158 65 O 0.44630 -0.00192 -0.82780 66 Ti 0.11815 -0.00184 0.31515 67 Ti 0.36171 0.62405 4.64501 68 O -0.03699 -0.20671 -3.37302 69 O -0.05763 0.01707 0.15203 70 O -0.93245 1.10563 -0.52381 71 O 0.93622 -0.40341 1.16307 72 Ti -0.32832 0.02215 -0.67861 73 Ti -0.08537 -0.16698 -4.29792 74 O 0.02950 -0.04684 -1.06148 75 O 0.01690 -0.02471 3.93636 76 O -0.26005 0.01054 -0.81119 77 O 0.34182 0.00261 -0.87458 78 Ti -0.08814 0.00145 -0.16564 79 Ti -0.33117 0.57162 4.92571 80 O 0.04309 0.03944 -2.74329 81 O 0.05002 -0.17656 -0.10659 82 O -1.21112 -0.26022 1.14470 83 O 1.15188 0.16004 0.79076 84 Ti 0.42427 0.00795 -0.78841 85 Ti 0.07318 0.00923 -4.34286 86 O -0.01049 0.00166 -1.02682 87 O -0.04146 -0.00101 3.94604 88 O -0.52477 -0.01679 -0.85541 89 O 0.44895 0.01072 -0.81881 90 Ti 0.10101 -0.00683 0.43161 91 Ti 0.17292 0.13542 5.10921 92 O -0.04351 0.01411 -3.47432 93 O -0.01767 0.01460 0.11404 94 O -0.63544 -0.02644 0.93101 95 O 0.42449 -0.01143 0.93276 96 Pt 0.12380 0.52031 -0.20854 97 Pt 0.97858 -0.35584 1.21796 98 Pt 0.35013 -0.20068 -0.31773 99 Pt -0.45307 -0.49929 -0.05046 100 Pt -0.32554 0.27482 0.77464 101 Pt -0.06066 -0.18106 -0.21668 102 Pt -0.32034 0.19140 0.13621 103 Pt 0.36928 0.47988 -0.12393 104 Pt 0.02266 -0.15671 0.24608 105 Pt -0.92911 -0.76666 -0.27815 106 Pt -0.10294 0.11069 -0.27711 107 Pt -0.11997 0.18996 0.26851 108 Pt 0.02052 -0.22754 0.03318 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2160 0.0304 11.0198 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8766 0.0164 10.9183 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4920 3.0044 10.9968 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.2105 2.9915 11.0198 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1670 5.9153 11.0273 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8868 5.9282 10.9255 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3028 8.9319 10.9315 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8994 8.9121 10.9242 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.0935 -0.4374 14.1047 97 Pt -0.9483 3.4395 12.0115 98 Pt -0.0528 2.0633 15.1412 99 Pt 0.1061 4.7265 14.1690 100 Pt 1.3565 -0.1088 12.0135 101 Pt 2.1459 0.6896 14.9147 102 Pt 4.7964 0.8003 14.7200 103 Pt 1.6117 5.0168 12.0997 104 Pt 4.0962 2.2606 12.8018 105 Pt 1.3840 2.3483 12.9019 106 Pt 1.2688 3.9124 16.4996 107 Pt 3.4459 2.5164 16.1355 108 Pt 2.8635 4.1172 14.2501 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | Pt | Pt Pt | | Pt O O | | PtO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:02:30 -615.98771 3 6 iter: 2 10:02:49 -2.4 -615.48899 3 3 iter: 3 10:03:08 -2.6 -615.23014 3 3 iter: 4 10:03:27 -2.7 -615.19911 2 3 iter: 5 10:03:46 -2.7 -615.17536 3 2 iter: 6 10:04:05 -2.8 -615.15419 3 3 iter: 7 10:04:24 -3.0 -615.13984 3 3 iter: 8 10:04:43 -3.2 -615.11810 3 3 iter: 9 10:05:02 -3.3 -615.13586 3 2 iter: 10 10:05:20 -3.4 -615.13121 2 2 iter: 11 10:05:39 -3.5 -615.12278 2 2 iter: 12 10:05:57 -3.6 -615.12759 2 2 iter: 13 10:06:16 -3.7 -615.13401 2 2 iter: 14 10:06:35 -3.9 -615.12856 2 2 iter: 15 10:06:53 -4.1 -615.12929 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -287.30997 Potential: +203.50620 External: +0.00000 XC: -546.89010 Entropy (-ST): -1.12512 Local: +16.12714 ------------------------- Free Energy: -615.69185 Zero Kelvin: -615.12929 Fermi Level: -4.60842 Total Charge: -0.000000 electrons Dipole Moment: [-69.23597365 -46.8221801 0.8167258 ] Forces in eV/Ang: 0 Ti -0.30479 0.49047 0.96671 1 Ti -0.09677 0.40793 -4.14558 2 O 0.00320 -0.10905 -1.15446 3 O 0.08640 -0.09818 3.58158 4 O -0.23721 -0.01844 -0.82423 5 O 0.32628 -0.00357 -0.88579 6 Ti -0.10465 0.03354 -0.07622 7 Ti -0.07433 -0.75346 4.50347 8 O 0.08923 0.29764 -2.40380 9 O -0.05098 -0.07208 -0.04380 10 O -1.20228 0.25896 1.08843 11 O 1.46741 -0.66696 0.44218 12 Ti 0.32765 -0.23096 -0.82770 13 Ti 0.08737 -0.01181 -4.34597 14 O -0.02079 0.00267 -1.02603 15 O -0.01862 0.00879 3.95982 16 O -0.53378 0.02057 -0.86094 17 O 0.44483 -0.01378 -0.81567 18 Ti 0.13275 0.00845 0.37474 19 Ti 0.26361 -0.19998 5.17897 20 O -0.03692 0.15721 -3.47312 21 O -0.02218 -0.02028 0.17159 22 O -0.69279 -0.18094 0.89082 23 O 0.34701 0.00757 0.92136 24 Ti -0.39371 -0.76218 0.74496 25 Ti -0.08474 0.10685 -3.86592 26 O 0.03665 0.05330 -1.17677 27 O -0.00808 0.11826 3.62222 28 O -0.19067 0.00468 -0.85872 29 O 0.27177 0.00113 -0.90386 30 Ti -0.13477 -0.01568 -0.18131 31 Ti -0.37418 -0.05382 3.49276 32 O 0.02672 -0.01520 -2.17623 33 O -0.01862 -0.19283 0.03975 34 O -1.21721 -0.23768 1.00676 35 O 1.85126 0.64292 0.13917 36 Ti 0.21784 0.08837 -0.78393 37 Ti 0.08148 -0.00099 -4.34844 38 O -0.01430 -0.00153 -1.02578 39 O -0.02710 -0.00054 3.97068 40 O -0.53216 0.01104 -0.87679 41 O 0.44300 0.00355 -0.82573 42 Ti 0.11323 -0.00252 0.43132 43 Ti 0.71689 -0.01535 5.16963 44 O -0.18566 -0.01078 -3.02303 45 O 0.20759 0.03746 -0.03236 46 O -0.68879 -0.39064 0.38127 47 O 0.74521 0.32962 1.13232 48 Ti -0.54228 -0.09831 -0.08272 49 Ti -0.09473 -0.37438 -4.02686 50 O 0.00872 0.12910 -1.09468 51 O 0.04766 0.10520 3.84157 52 O -0.21785 0.01644 -0.84516 53 O 0.29574 0.00193 -0.89892 54 Ti -0.08418 -0.03191 -0.07722 55 Ti 0.01464 0.27497 3.57825 56 O 0.07930 -0.25063 -2.26050 57 O 0.18716 0.27463 0.04498 58 O -1.12594 0.24101 0.94584 59 O 1.71960 0.02817 0.18977 60 Ti 0.25585 0.14566 -0.79110 61 Ti 0.08778 0.01253 -4.34623 62 O -0.02189 -0.00473 -1.02657 63 O -0.02083 -0.00868 3.94600 64 O -0.53541 -0.01693 -0.87897 65 O 0.43773 -0.00142 -0.82802 66 Ti 0.11913 -0.00016 0.41160 67 Ti 0.42067 0.36212 5.01840 68 O -0.03790 -0.12828 -3.49772 69 O -0.03252 0.01844 0.03860 70 O -0.95854 1.00866 -0.25130 71 O 0.77417 -0.33736 1.10820 72 Ti -0.38308 0.06721 -0.67194 73 Ti -0.10128 -0.14842 -4.30863 74 O 0.03194 -0.06129 -1.06337 75 O 0.02355 -0.03413 3.93241 76 O -0.25062 0.00537 -0.81299 77 O 0.34830 0.00283 -0.88161 78 Ti -0.09151 0.00321 -0.14141 79 Ti -0.29937 0.54626 4.90020 80 O 0.03751 0.03441 -2.76843 81 O 0.04887 -0.21945 0.00027 82 O -1.20962 -0.23586 1.13297 83 O 1.17364 0.12550 0.81611 84 Ti 0.46460 -0.01340 -0.78974 85 Ti 0.09231 0.00184 -4.33883 86 O -0.01462 0.00328 -1.02528 87 O -0.04648 0.00046 3.95094 88 O -0.53540 -0.01261 -0.86677 89 O 0.44100 0.01139 -0.82044 90 Ti 0.10192 -0.00287 0.49170 91 Ti 0.16894 0.09742 5.20608 92 O -0.04231 0.00768 -3.55516 93 O 0.00133 0.02954 -0.00705 94 O -0.57903 -0.01912 0.92592 95 O 0.36314 0.00839 0.92191 96 Pt -0.01811 0.48290 -0.07024 97 Pt -0.22208 -0.46062 0.30461 98 Pt 0.10944 -0.23488 -0.33073 99 Pt -0.32906 -0.54318 -0.20383 100 Pt -0.27524 0.34958 0.54270 101 Pt -0.09106 -0.03847 -0.14274 102 Pt -0.12059 0.04452 0.31892 103 Pt 0.12781 -0.00992 0.01306 104 Pt -0.17946 0.07688 -0.15227 105 Pt -0.53761 -0.15449 -0.12481 106 Pt -0.15850 0.05003 -0.05228 107 Pt 0.01324 0.01877 0.14237 108 Pt 0.06449 -0.08209 -0.08775 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2417 0.0314 11.0250 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8767 0.0183 10.9154 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4744 3.0009 11.0060 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.2500 2.9955 11.0280 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1604 5.9117 11.0241 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8865 5.9262 10.9242 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3025 8.9302 10.9331 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9004 8.9125 10.9224 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.0860 -0.4478 14.0954 97 Pt -1.0143 3.4544 11.9996 98 Pt -0.0771 2.0443 15.1283 99 Pt 0.0834 4.7053 14.1561 100 Pt 1.3797 -0.0795 12.0124 101 Pt 2.1469 0.7164 14.8789 102 Pt 4.8102 0.8161 14.7262 103 Pt 1.5927 5.0180 12.0940 104 Pt 4.0774 2.2862 12.8136 105 Pt 1.3585 2.3985 12.8782 106 Pt 1.2342 3.8784 16.5104 107 Pt 3.4358 2.5238 16.1230 108 Pt 2.8466 4.1520 14.2586 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | Pt | Pt Pt | | | O O | | PttO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:07:54 -615.21935 3 5 iter: 2 10:08:13 -2.7 -615.16889 3 3 iter: 3 10:08:32 -3.0 -615.14268 3 2 iter: 4 10:08:51 -3.1 -615.14661 2 2 iter: 5 10:09:10 -3.2 -615.13898 3 2 iter: 6 10:09:29 -3.3 -615.13175 2 3 iter: 7 10:09:48 -3.4 -615.13541 2 2 iter: 8 10:10:06 -3.6 -615.12914 2 2 iter: 9 10:10:25 -3.8 -615.13441 2 2 iter: 10 10:10:44 -3.9 -615.13054 2 2 iter: 11 10:11:03 -4.0 -615.13157 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -287.52308 Potential: +203.81544 External: +0.00000 XC: -546.97478 Entropy (-ST): -1.16363 Local: +16.13267 ------------------------- Free Energy: -615.71338 Zero Kelvin: -615.13157 Fermi Level: -4.60598 Total Charge: -0.000000 electrons Dipole Moment: [-67.88863617 -48.31753943 0.79790165] Forces in eV/Ang: 0 Ti -0.29567 0.46874 0.95508 1 Ti -0.09038 0.39462 -4.15289 2 O 0.00167 -0.10668 -1.15200 3 O 0.08633 -0.09438 3.59273 4 O -0.24211 -0.01835 -0.82332 5 O 0.32499 -0.00185 -0.88223 6 Ti -0.10258 0.03290 -0.08348 7 Ti -0.06687 -0.74898 4.55921 8 O 0.07767 0.29022 -2.38574 9 O -0.11841 -0.06420 -0.09322 10 O -1.18855 0.24817 1.07905 11 O 1.46972 -0.63406 0.46097 12 Ti 0.29205 -0.25058 -0.82788 13 Ti 0.08028 -0.01184 -4.34568 14 O -0.01946 0.00280 -1.02618 15 O -0.01609 0.01002 3.96098 16 O -0.52991 0.02289 -0.85679 17 O 0.44734 -0.01369 -0.81462 18 Ti 0.13114 0.01046 0.33906 19 Ti 0.25874 -0.22942 5.12314 20 O -0.03658 0.18610 -3.42787 21 O -0.03029 -0.00881 0.24770 22 O -0.70227 -0.16430 0.89657 23 O 0.37019 0.01004 0.92482 24 Ti -0.38518 -0.75633 0.79130 25 Ti -0.07862 0.10891 -3.88079 26 O 0.03585 0.04819 -1.17342 27 O -0.01235 0.11155 3.63965 28 O -0.19718 0.00421 -0.85701 29 O 0.27108 0.00052 -0.90021 30 Ti -0.13004 -0.01413 -0.19075 31 Ti -0.35535 -0.03158 3.53093 32 O 0.03453 -0.01543 -2.14097 33 O -0.02467 -0.12825 -0.15964 34 O -1.21551 -0.19853 1.00826 35 O 1.83494 0.63214 0.12132 36 Ti 0.18588 0.07299 -0.79822 37 Ti 0.07482 -0.00243 -4.35002 38 O -0.01297 -0.00130 -1.02557 39 O -0.02503 0.00001 3.97392 40 O -0.52775 0.01073 -0.87406 41 O 0.44456 0.00406 -0.82498 42 Ti 0.10990 -0.00003 0.39998 43 Ti 0.74928 -0.02661 5.08409 44 O -0.19322 -0.01279 -2.91725 45 O -0.00227 -0.00732 -0.02373 46 O -0.68935 -0.41096 0.34007 47 O 0.80513 0.36009 1.15293 48 Ti -0.54092 -0.07587 -0.06018 49 Ti -0.08880 -0.35453 -4.02880 50 O 0.00654 0.12626 -1.09701 51 O 0.05228 0.10537 3.83079 52 O -0.22196 0.01332 -0.84308 53 O 0.29403 0.00024 -0.89591 54 Ti -0.08214 -0.03141 -0.08142 55 Ti 0.03612 0.19058 3.59216 56 O 0.08489 -0.24779 -2.26902 57 O 0.17735 0.29338 0.08515 58 O -1.15818 0.21701 0.97249 59 O 1.68843 -0.01297 0.17895 60 Ti 0.24329 0.17311 -0.79996 61 Ti 0.08112 0.01194 -4.34886 62 O -0.02044 -0.00464 -1.02631 63 O -0.01917 -0.00986 3.95114 64 O -0.53161 -0.01839 -0.87636 65 O 0.44038 -0.00184 -0.82786 66 Ti 0.11905 -0.00096 0.38135 67 Ti 0.40528 0.44282 4.90119 68 O -0.03702 -0.15382 -3.45479 69 O -0.04154 0.01804 0.07930 70 O -0.94522 1.05634 -0.36467 71 O 0.83378 -0.36290 1.12822 72 Ti -0.36410 0.04882 -0.67526 73 Ti -0.09612 -0.15675 -4.30393 74 O 0.03121 -0.05572 -1.06247 75 O 0.02121 -0.03042 3.93423 76 O -0.25337 0.00736 -0.81225 77 O 0.34572 0.00352 -0.87937 78 Ti -0.09067 0.00259 -0.15052 79 Ti -0.31322 0.55686 4.90825 80 O 0.04003 0.03601 -2.75800 81 O 0.04913 -0.20506 -0.04000 82 O -1.21058 -0.24506 1.13776 83 O 1.16755 0.13926 0.80631 84 Ti 0.45083 -0.00549 -0.79012 85 Ti 0.08572 0.00371 -4.34002 86 O -0.01315 0.00290 -1.02612 87 O -0.04479 0.00006 3.94985 88 O -0.53209 -0.01333 -0.86288 89 O 0.44397 0.01142 -0.81976 90 Ti 0.10218 -0.00516 0.47171 91 Ti 0.17149 0.10581 5.17011 92 O -0.04301 0.01134 -3.52689 93 O -0.00572 0.02560 0.03985 94 O -0.59848 -0.02066 0.92751 95 O 0.38364 0.00121 0.92587 96 Pt 0.03462 0.51373 -0.15081 97 Pt 0.08359 -0.49357 0.59690 98 Pt 0.20044 -0.22795 -0.35249 99 Pt -0.37646 -0.52252 -0.15156 100 Pt -0.31808 0.35257 0.63868 101 Pt -0.06143 -0.09561 -0.17478 102 Pt -0.22182 0.09946 0.23240 103 Pt 0.20440 0.15790 -0.03131 104 Pt -0.09878 -0.02960 0.02197 105 Pt -0.69685 -0.38976 -0.18043 106 Pt -0.13179 0.09906 -0.15754 107 Pt -0.03357 0.09217 0.18765 108 Pt 0.05668 -0.12808 -0.00633 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2433 0.0171 11.0409 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8736 0.0230 10.9302 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4393 2.9740 11.0318 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.3215 3.0022 11.0356 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1713 5.9071 11.0234 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8811 5.9242 10.9316 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3087 8.9186 10.9216 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9016 8.9141 10.9235 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.1321 -0.3845 14.1005 97 Pt -1.0652 3.3481 12.0609 98 Pt -0.1158 2.0176 15.1380 99 Pt 0.0133 4.6020 14.1249 100 Pt 1.3743 -0.0169 12.0493 101 Pt 2.1252 0.7231 14.8729 102 Pt 4.8212 0.8161 14.7808 103 Pt 1.6141 5.0183 12.0953 104 Pt 4.0237 2.2603 12.8656 105 Pt 1.3171 2.4324 12.9008 106 Pt 1.1777 3.8436 16.5119 107 Pt 3.4101 2.5200 16.1284 108 Pt 2.8432 4.1799 14.3014 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | Pt | Pt Pt | | | O O | | PttO PtTi O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:12:04 -615.85896 4 6 iter: 2 10:12:23 -2.2 -615.85421 4 5 iter: 3 10:12:43 -2.5 -615.47157 3 3 iter: 4 10:13:02 -2.7 -615.25934 3 4 iter: 5 10:13:21 -2.7 -615.29912 3 2 iter: 6 10:13:40 -2.9 -615.36024 3 3 iter: 7 10:13:58 -2.9 -615.32685 3 2 iter: 8 10:14:17 -3.0 -615.26993 3 3 iter: 9 10:14:36 -3.2 -615.31298 3 3 iter: 10 10:14:55 -3.4 -615.28633 3 2 iter: 11 10:15:14 -3.6 -615.28572 2 2 iter: 12 10:15:32 -3.7 -615.28696 2 2 iter: 13 10:15:51 -3.8 -615.28219 2 2 iter: 14 10:16:09 -4.0 -615.29033 2 2 iter: 15 10:16:28 -4.1 -615.28613 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.67501 Potential: +198.33508 External: +0.00000 XC: -547.50402 Entropy (-ST): -1.18013 Local: +16.14788 ------------------------- Free Energy: -615.87620 Zero Kelvin: -615.28613 Fermi Level: -4.60037 Total Charge: -0.000000 electrons Dipole Moment: [-56.33696871 -53.2219927 0.76683218] Forces in eV/Ang: 0 Ti -0.22335 0.41051 0.94253 1 Ti -0.07504 0.38256 -4.16601 2 O -0.00137 -0.10418 -1.14860 3 O 0.07837 -0.08308 3.60689 4 O -0.25457 -0.01684 -0.82380 5 O 0.32444 0.00276 -0.87486 6 Ti -0.09898 0.02699 -0.08375 7 Ti -0.06977 -0.60228 4.57531 8 O 0.07883 0.23397 -2.34872 9 O -0.27556 0.06068 -0.26904 10 O -1.18166 0.25730 1.07948 11 O 1.43353 -0.57918 0.52818 12 Ti 0.25692 -0.27282 -0.82444 13 Ti 0.06561 -0.01518 -4.34409 14 O -0.01679 0.00575 -1.02601 15 O -0.01249 0.01316 3.96105 16 O -0.52019 0.02767 -0.85024 17 O 0.45250 -0.01138 -0.81541 18 Ti 0.12807 0.01476 0.26672 19 Ti 0.23395 -0.10731 5.27733 20 O -0.03869 0.22208 -3.30393 21 O -0.00348 0.01620 -0.04586 22 O -0.72159 -0.14182 0.91346 23 O 0.40869 0.02014 0.92678 24 Ti -0.52622 -0.52524 0.89092 25 Ti -0.06706 0.10211 -3.90874 26 O 0.03410 0.04579 -1.16741 27 O -0.00669 0.08462 3.65789 28 O -0.20972 0.00561 -0.85336 29 O 0.27189 -0.00318 -0.89566 30 Ti -0.12300 -0.01414 -0.22191 31 Ti -0.36287 -0.13687 3.85338 32 O 0.04581 0.01130 -2.08935 33 O 0.11117 0.02265 -0.39949 34 O -1.21651 -0.17021 1.02561 35 O 1.79352 0.58294 0.13290 36 Ti 0.16185 0.05793 -0.82558 37 Ti 0.06271 -0.00704 -4.35469 38 O -0.01073 -0.00131 -1.02469 39 O -0.02301 0.00041 3.97780 40 O -0.51919 0.00729 -0.86999 41 O 0.44753 0.00599 -0.82375 42 Ti 0.10558 0.00472 0.36129 43 Ti 0.78586 -0.24728 5.14773 44 O -0.20969 -0.01591 -2.80458 45 O -0.44907 -0.14368 -0.08183 46 O -0.67887 -0.46008 0.29326 47 O 0.88298 0.40222 1.17789 48 Ti -0.57744 -0.13360 -0.05023 49 Ti -0.07979 -0.33058 -4.04080 50 O 0.00357 0.11951 -1.09586 51 O 0.05864 0.10668 3.81872 52 O -0.23301 0.01018 -0.83909 53 O 0.29398 -0.00079 -0.89247 54 Ti -0.07888 -0.02986 -0.09803 55 Ti 0.06579 -0.17230 3.87545 56 O 0.08574 -0.24399 -2.27057 57 O 0.17889 0.35922 0.11984 58 O -1.23248 0.15286 1.02122 59 O 1.63835 -0.04763 0.21456 60 Ti 0.23413 0.22496 -0.80439 61 Ti 0.07027 0.01474 -4.35393 62 O -0.01810 -0.00692 -1.02616 63 O -0.01684 -0.01407 3.95436 64 O -0.52468 -0.01930 -0.87249 65 O 0.44374 -0.00362 -0.82611 66 Ti 0.11844 -0.00472 0.33070 67 Ti 0.52157 0.61668 4.90478 68 O -0.03168 -0.16916 -3.37551 69 O -0.03510 0.01250 -0.08936 70 O -0.78579 1.03681 -0.32604 71 O 0.87806 -0.40747 1.15981 72 Ti -0.32332 0.04009 -0.69768 73 Ti -0.08509 -0.15956 -4.30565 74 O 0.02891 -0.05197 -1.06020 75 O 0.01628 -0.02943 3.94372 76 O -0.26455 0.00562 -0.81288 77 O 0.34636 0.00539 -0.87505 78 Ti -0.09003 0.00410 -0.14107 79 Ti -0.29000 0.43826 4.75233 80 O 0.02846 0.01330 -2.80503 81 O 0.02096 -0.06888 0.23116 82 O -1.18357 -0.26428 1.12210 83 O 1.17262 0.14518 0.81198 84 Ti 0.42887 -0.01436 -0.78490 85 Ti 0.07377 0.00900 -4.34017 86 O -0.01044 0.00213 -1.02726 87 O -0.04157 0.00043 3.94379 88 O -0.52402 -0.01545 -0.85583 89 O 0.44804 0.00658 -0.81778 90 Ti 0.09927 -0.00864 0.43216 91 Ti 0.15830 0.03963 5.26158 92 O -0.04272 0.01356 -3.50097 93 O -0.00123 0.01527 0.02620 94 O -0.62849 -0.01512 0.93369 95 O 0.41000 -0.00450 0.92754 96 Pt -0.10875 0.00635 -0.26441 97 Pt 0.00639 -0.46753 0.27022 98 Pt 0.13638 -0.08221 -0.13503 99 Pt -0.05051 -0.12678 -0.20025 100 Pt -0.09121 0.05294 0.30867 101 Pt 0.20584 -0.08700 0.00014 102 Pt -0.32939 0.08790 0.16554 103 Pt 0.08359 0.06932 0.33702 104 Pt -0.00793 0.12223 -0.22701 105 Pt -0.57849 -0.21931 -0.41301 106 Pt -0.04489 0.23032 -0.10391 107 Pt -0.10475 0.04940 0.34715 108 Pt -0.12456 -0.13031 -0.22794 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1714 0.0049 11.0320 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8710 0.0261 10.9327 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4520 2.9604 11.0175 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.2946 2.9897 11.0200 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2113 5.9298 11.0458 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8737 5.9257 10.9281 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3174 8.9099 10.9389 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9014 8.9157 10.9258 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2121 -0.3340 14.0843 97 Pt -1.0584 3.2524 12.0949 98 Pt -0.1147 2.0212 15.1027 99 Pt -0.0210 4.5646 14.0798 100 Pt 1.3299 -0.0256 12.0748 101 Pt 2.1344 0.7103 14.8606 102 Pt 4.8072 0.8292 14.8352 103 Pt 1.6505 5.0527 12.1126 104 Pt 3.9957 2.2255 12.8497 105 Pt 1.2849 2.3859 12.8466 106 Pt 1.1511 3.8813 16.4848 107 Pt 3.3785 2.5182 16.1527 108 Pt 2.8203 4.1483 14.2774 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | | Pt PtPt | | | Pt O | | PttO Ti O O Ti O | | Pt| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:17:32 -637.45982 7 15 iter: 2 10:17:54 -1.5 -622.88659 11 18 iter: 3 10:18:15 -1.7 -619.41290 8 9 iter: 4 10:18:35 -2.0 -617.61007 4 5 iter: 5 10:18:54 -2.1 -616.55682 4 6 iter: 6 10:19:14 -2.0 -616.12169 3 5 iter: 7 10:19:33 -2.4 -615.78349 3 4 iter: 8 10:19:52 -2.5 -615.67853 2 3 iter: 9 10:20:11 -2.6 -615.53118 3 3 iter: 10 10:20:30 -2.7 -615.44847 3 3 iter: 11 10:20:49 -2.8 -615.47697 3 3 iter: 12 10:21:07 -3.0 -615.49430 3 2 iter: 13 10:21:26 -3.0 -615.46738 3 2 iter: 14 10:21:45 -3.2 -615.44368 3 2 iter: 15 10:22:03 -3.3 -615.44727 2 2 iter: 16 10:22:22 -3.4 -615.45452 2 2 iter: 17 10:22:41 -3.5 -615.44289 3 2 iter: 18 10:22:59 -3.5 -615.44676 2 2 iter: 19 10:23:18 -3.8 -615.45250 2 2 iter: 20 10:23:37 -4.0 -615.45323 2 2 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -278.98557 Potential: +195.55697 External: +0.00000 XC: -547.71724 Entropy (-ST): -1.15895 Local: +16.27210 ------------------------- Free Energy: -616.03270 Zero Kelvin: -615.45323 Fermi Level: -4.60141 Total Charge: -0.000000 electrons Dipole Moment: [-47.61364425 -53.09487059 0.7602826 ] Forces in eV/Ang: 0 Ti -0.19341 0.38689 0.89392 1 Ti -0.07576 0.39082 -4.16195 2 O -0.00058 -0.10424 -1.15017 3 O 0.06950 -0.08151 3.61624 4 O -0.25899 -0.01822 -0.82587 5 O 0.33166 -0.00142 -0.87682 6 Ti -0.09525 0.01990 -0.07447 7 Ti -0.09070 -0.95557 4.70837 8 O 0.10384 0.28092 -2.37443 9 O -0.03722 0.16231 -0.16950 10 O -1.21018 0.29262 1.10949 11 O 1.36606 -0.61882 0.52543 12 Ti 0.29485 -0.25810 -0.83229 13 Ti 0.06721 -0.01685 -4.34283 14 O -0.01740 0.00610 -1.02551 15 O -0.01485 0.01222 3.96197 16 O -0.52124 0.02268 -0.85323 17 O 0.45195 -0.01151 -0.81879 18 Ti 0.12713 0.01510 0.29486 19 Ti 0.22195 -0.04309 5.33367 20 O -0.03877 0.21579 -3.31461 21 O 0.00766 -0.05746 -0.10051 22 O -0.71421 -0.14934 0.91668 23 O 0.40043 0.02106 0.92480 24 Ti -0.56015 -0.45158 0.91131 25 Ti -0.07135 0.08974 -3.90980 26 O 0.03414 0.05304 -1.16620 27 O -0.00416 0.08206 3.67219 28 O -0.21204 0.01060 -0.85072 29 O 0.28059 -0.00170 -0.89806 30 Ti -0.12292 -0.01739 -0.25157 31 Ti -0.39655 -0.37999 3.67887 32 O 0.03575 0.01824 -2.12031 33 O 0.02491 0.18855 -0.20159 34 O -1.24507 -0.23513 1.04444 35 O 1.76885 0.56857 0.13290 36 Ti 0.19998 0.06754 -0.82643 37 Ti 0.06744 -0.00648 -4.35432 38 O -0.01139 -0.00170 -1.02432 39 O -0.02632 -0.00022 3.97872 40 O -0.52164 0.00809 -0.87244 41 O 0.44572 0.00961 -0.82315 42 Ti 0.10437 0.00033 0.38169 43 Ti 0.70258 -0.35169 5.06146 44 O -0.20575 0.00379 -2.87335 45 O -0.22270 -0.02625 0.19005 46 O -0.65795 -0.45838 0.31270 47 O 0.84083 0.38799 1.15991 48 Ti -0.58625 -0.13170 -0.11851 49 Ti -0.08344 -0.34270 -4.05347 50 O 0.00530 0.11727 -1.09125 51 O 0.05128 0.10318 3.84057 52 O -0.23828 0.01311 -0.83866 53 O 0.30309 0.00276 -0.89320 54 Ti -0.08016 -0.02839 -0.10788 55 Ti 0.04446 0.11366 4.14248 56 O 0.06253 -0.30445 -2.23654 57 O -0.01146 -0.00300 -0.22021 58 O -1.23403 0.14703 1.00611 59 O 1.66944 0.02538 0.30719 60 Ti 0.22306 0.23627 -0.78872 61 Ti 0.07447 0.01774 -4.35120 62 O -0.01893 -0.00695 -1.02693 63 O -0.01681 -0.01469 3.94919 64 O -0.52552 -0.01542 -0.87373 65 O 0.43988 -0.00536 -0.82345 66 Ti 0.11560 -0.00740 0.33656 67 Ti 0.53553 0.57264 4.86414 68 O -0.02948 -0.17060 -3.38829 69 O 0.00807 -0.01634 -0.03065 70 O -0.75113 0.96945 -0.17734 71 O 0.84879 -0.40653 1.14710 72 Ti -0.31091 0.08101 -0.71276 73 Ti -0.08542 -0.14116 -4.31278 74 O 0.02845 -0.05927 -1.06004 75 O 0.01583 -0.03671 3.94726 76 O -0.27240 0.00052 -0.81526 77 O 0.35506 0.00367 -0.87461 78 Ti -0.09131 0.00942 -0.12565 79 Ti -0.20780 0.61433 4.95453 80 O 0.00965 0.01640 -2.77265 81 O -0.02761 0.10485 -0.21479 82 O -1.13054 -0.25270 1.08461 83 O 1.17423 0.10846 0.83922 84 Ti 0.42071 -0.04625 -0.77911 85 Ti 0.07541 0.00738 -4.33696 86 O -0.01083 0.00211 -1.02709 87 O -0.04189 0.00209 3.94363 88 O -0.52387 -0.01533 -0.85681 89 O 0.44598 0.00447 -0.81664 90 Ti 0.09577 -0.00232 0.43361 91 Ti 0.13673 0.11298 5.25756 92 O -0.03961 -0.00024 -3.49979 93 O 0.00936 -0.01507 -0.03109 94 O -0.62566 -0.02453 0.94146 95 O 0.40529 0.00928 0.92099 96 Pt -0.06476 -0.28711 -0.13630 97 Pt -0.74422 -0.35857 -0.31521 98 Pt 0.16600 0.12974 0.13132 99 Pt 0.18204 0.05825 -0.21688 100 Pt 0.03860 -0.35627 -0.01569 101 Pt -0.05994 -0.07224 0.01649 102 Pt -0.25592 0.09733 -0.14001 103 Pt 0.00142 -0.11471 0.27029 104 Pt 0.12172 0.03837 0.13109 105 Pt -0.17087 0.42383 -0.24826 106 Pt -0.03131 0.13087 -0.17935 107 Pt -0.26348 0.20511 0.21557 108 Pt -0.04929 -0.30530 0.05366 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1100 0.0130 11.0167 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8644 0.0290 10.9433 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4577 2.9716 10.9681 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.3171 2.9757 11.0438 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2405 5.9635 11.0603 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8619 5.9228 10.9302 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3219 8.9036 10.9434 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9034 8.9181 10.9305 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2733 -0.3462 13.9665 97 Pt -1.3565 3.1847 12.1061 98 Pt -0.1424 1.9724 14.9515 99 Pt -0.1242 4.5119 13.9674 100 Pt 1.3247 -0.0049 12.0881 101 Pt 2.1577 0.7755 14.6667 102 Pt 4.7938 0.9372 14.8912 103 Pt 1.6471 5.1591 12.1222 104 Pt 3.9381 2.2640 12.8742 105 Pt 1.1083 2.4820 12.5889 106 Pt 0.9890 3.8750 16.4345 107 Pt 3.2562 2.5889 16.1528 108 Pt 2.7046 4.1655 14.2508 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | | Pt Pt | | | Pt O Pt | | PttO Ti O O Ti O | | Pti| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:24:38 -617.64291 4 6 iter: 2 10:24:57 -2.1 -615.79219 3 3 iter: 3 10:25:16 -2.4 -615.56009 2 3 iter: 4 10:25:35 -2.5 -615.51931 3 3 iter: 5 10:25:54 -2.6 -615.42391 3 3 iter: 6 10:26:14 -2.7 -615.45342 3 3 iter: 7 10:26:33 -2.7 -615.38530 2 3 iter: 8 10:26:51 -2.9 -615.35511 2 3 iter: 9 10:27:10 -3.1 -615.35527 2 3 iter: 10 10:27:29 -3.3 -615.34892 2 2 iter: 11 10:27:48 -3.5 -615.34825 2 2 iter: 12 10:28:07 -3.6 -615.35075 2 2 iter: 13 10:28:25 -3.7 -615.34638 2 2 iter: 14 10:28:44 -3.9 -615.35012 2 2 iter: 15 10:29:03 -4.1 -615.35129 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -267.80204 Potential: +185.92120 External: +0.00000 XC: -549.04879 Entropy (-ST): -1.25254 Local: +16.20462 ------------------------- Free Energy: -615.97756 Zero Kelvin: -615.35129 Fermi Level: -4.58976 Total Charge: -0.000000 electrons Dipole Moment: [-39.47988594 -51.5377703 0.74155635] Forces in eV/Ang: 0 Ti -0.17579 0.30697 0.71525 1 Ti -0.05582 0.36028 -4.17110 2 O -0.00272 -0.09411 -1.14068 3 O 0.05339 -0.08084 3.66795 4 O -0.27384 -0.01711 -0.82804 5 O 0.32811 0.00071 -0.86550 6 Ti -0.08072 0.00998 -0.07312 7 Ti -0.12799 -1.13876 4.70721 8 O 0.11961 0.34774 -2.34683 9 O 0.36295 0.06820 -0.08793 10 O -1.23447 0.33184 1.14107 11 O 1.28268 -0.61250 0.49098 12 Ti 0.27052 -0.28386 -0.84460 13 Ti 0.04958 -0.02036 -4.34236 14 O -0.01369 0.00752 -1.02615 15 O -0.01089 0.01480 3.96520 16 O -0.50714 0.02053 -0.84460 17 O 0.45609 -0.00886 -0.82126 18 Ti 0.11696 0.01796 0.19324 19 Ti 0.19727 -0.02239 5.44304 20 O -0.06471 0.34306 -3.11980 21 O 0.03619 0.02022 -0.30305 22 O -0.74926 -0.11924 0.92640 23 O 0.44969 0.02766 0.92741 24 Ti -0.55741 -0.40772 1.21172 25 Ti -0.05242 0.07103 -3.94764 26 O 0.02561 0.04999 -1.15273 27 O 0.00676 0.06178 3.72980 28 O -0.23209 0.01414 -0.84570 29 O 0.28122 0.00395 -0.89024 30 Ti -0.11201 -0.01187 -0.25973 31 Ti -0.35409 -0.63367 3.20058 32 O 0.02219 0.02152 -2.20033 33 O 0.10112 -0.02166 1.26439 34 O -1.27457 -0.27688 1.06860 35 O 1.70062 0.47572 0.00293 36 Ti 0.11784 0.07158 -0.85045 37 Ti 0.04895 -0.00645 -4.35791 38 O -0.00712 -0.00292 -1.02486 39 O -0.02317 -0.00211 3.98022 40 O -0.50608 0.01057 -0.86483 41 O 0.44925 0.01146 -0.82387 42 Ti 0.09497 -0.00369 0.27469 43 Ti 0.60164 -1.05444 4.63201 44 O -0.18547 0.04909 -2.58192 45 O -3.02335 -0.31123 -1.40921 46 O -0.80130 -0.45653 0.24783 47 O 0.96055 0.43075 1.18294 48 Ti -0.46575 -0.05635 -0.15503 49 Ti -0.06155 -0.30247 -4.08369 50 O 0.00333 0.09921 -1.08754 51 O 0.03057 0.08979 3.85918 52 O -0.25763 0.00965 -0.83989 53 O 0.30185 0.00200 -0.88077 54 Ti -0.07278 -0.02034 -0.08147 55 Ti 0.01295 0.75960 3.89088 56 O 0.04207 -0.34433 -2.18032 57 O -0.14949 -0.34667 -0.42972 58 O -1.20046 0.16975 0.98866 59 O 1.62235 0.04324 0.30777 60 Ti 0.13813 0.28209 -0.78347 61 Ti 0.05280 0.02146 -4.35178 62 O -0.01494 -0.00809 -1.02829 63 O -0.00785 -0.01793 3.94628 64 O -0.50713 -0.01556 -0.86442 65 O 0.44421 -0.00943 -0.82282 66 Ti 0.10415 -0.00749 0.20477 67 Ti 0.38340 1.10160 4.39690 68 O -0.02587 -0.31972 -3.21599 69 O 0.02991 -0.15971 -0.04272 70 O -0.81758 0.85667 -0.09668 71 O 0.99692 -0.46378 1.18070 72 Ti -0.25800 0.11887 -0.71897 73 Ti -0.06480 -0.12288 -4.30988 74 O 0.02321 -0.05619 -1.05877 75 O 0.00878 -0.03997 3.94223 76 O -0.28942 0.00042 -0.81981 77 O 0.35239 -0.00224 -0.86344 78 Ti -0.08790 0.01097 -0.11403 79 Ti -0.12521 0.72895 4.89694 80 O 0.00156 0.03660 -2.75537 81 O -0.02631 0.29667 -0.31179 82 O -1.07956 -0.24819 1.05538 83 O 1.13846 0.08069 0.84209 84 Ti 0.38996 -0.07304 -0.77786 85 Ti 0.05228 0.00773 -4.33468 86 O -0.00658 0.00234 -1.02913 87 O -0.03695 0.00377 3.93970 88 O -0.50702 -0.02352 -0.84487 89 O 0.45205 0.00424 -0.81868 90 Ti 0.08640 0.00325 0.36796 91 Ti 0.11029 0.27968 5.30619 92 O -0.03601 -0.02800 -3.40998 93 O 0.01410 -0.08179 -0.14412 94 O -0.69349 -0.05502 0.95801 95 O 0.47360 0.01752 0.92085 96 Pt -0.39365 -0.55705 0.32123 97 Pt 2.64114 0.20715 2.07222 98 Pt 0.21397 0.49601 0.21008 99 Pt -0.03608 0.32938 -0.29352 100 Pt 0.36955 -0.27790 -0.31929 101 Pt -0.02016 0.19172 0.15170 102 Pt -0.16903 0.15629 -0.11010 103 Pt -0.03818 -0.10027 0.04651 104 Pt -0.23217 0.19810 -0.35657 105 Pt -0.07036 0.26559 -0.52741 106 Pt -0.02793 -0.01055 -0.36938 107 Pt -0.29449 -0.19659 0.18034 108 Pt -0.07578 -0.35910 0.27123 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1419 0.0088 11.0247 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8679 0.0275 10.9378 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4547 2.9658 10.9938 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.3054 2.9830 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2253 5.9459 11.0527 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8680 5.9243 10.9291 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3195 8.9069 10.9410 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9023 8.9169 10.9281 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2414 -0.3399 14.0278 97 Pt -1.2013 3.2199 12.1003 98 Pt -0.1280 1.9978 15.0302 99 Pt -0.0705 4.5394 14.0259 100 Pt 1.3274 -0.0157 12.0812 101 Pt 2.1456 0.7416 14.7677 102 Pt 4.8008 0.8810 14.8621 103 Pt 1.6489 5.1037 12.1172 104 Pt 3.9681 2.2439 12.8615 105 Pt 1.2003 2.4320 12.7230 106 Pt 1.0734 3.8783 16.4607 107 Pt 3.3198 2.5521 16.1527 108 Pt 2.7648 4.1566 14.2646 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | | Pt Pt | | | Pt O Pt | | PttO Ti O O Ti O | | Pti| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:30:04 -616.22471 3 6 iter: 2 10:30:23 -2.5 -615.75275 3 3 iter: 3 10:30:42 -2.7 -615.63387 3 3 iter: 4 10:31:01 -2.8 -615.57664 3 2 iter: 5 10:31:19 -2.8 -615.58322 2 2 iter: 6 10:31:38 -2.9 -615.56347 3 3 iter: 7 10:31:57 -3.1 -615.55409 3 3 iter: 8 10:32:16 -3.2 -615.55399 2 3 iter: 9 10:32:35 -3.4 -615.55615 2 2 iter: 10 10:32:54 -3.6 -615.55270 2 2 iter: 11 10:33:12 -3.7 -615.55364 2 2 iter: 12 10:33:31 -3.8 -615.55215 2 2 iter: 13 10:33:50 -3.9 -615.55292 2 2 iter: 14 10:34:08 -4.1 -615.55333 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -275.77617 Potential: +192.81841 External: +0.00000 XC: -548.15494 Entropy (-ST): -1.20153 Local: +16.16013 ------------------------- Free Energy: -616.15410 Zero Kelvin: -615.55333 Fermi Level: -4.59712 Total Charge: -0.000000 electrons Dipole Moment: [-43.70035961 -52.25197794 0.74719635] Forces in eV/Ang: 0 Ti -0.18545 0.33768 0.81735 1 Ti -0.06472 0.37596 -4.16676 2 O -0.00246 -0.09827 -1.14493 3 O 0.06331 -0.07999 3.63696 4 O -0.26725 -0.01793 -0.82704 5 O 0.32945 0.00075 -0.87118 6 Ti -0.08783 0.01680 -0.07348 7 Ti -0.11116 -1.04516 4.70577 8 O 0.11044 0.31204 -2.36389 9 O 0.14445 0.10868 -0.13569 10 O -1.22240 0.31191 1.12433 11 O 1.32495 -0.61617 0.50867 12 Ti 0.27905 -0.26748 -0.83514 13 Ti 0.05726 -0.01922 -4.34273 14 O -0.01532 0.00719 -1.02536 15 O -0.01269 0.01367 3.96224 16 O -0.51264 0.02254 -0.84903 17 O 0.45417 -0.01044 -0.82004 18 Ti 0.12182 0.01608 0.24180 19 Ti 0.20833 -0.03663 5.38913 20 O -0.04963 0.27708 -3.22214 21 O 0.01940 -0.02144 -0.19657 22 O -0.72906 -0.13346 0.92084 23 O 0.42435 0.02375 0.92550 24 Ti -0.58593 -0.40108 1.07966 25 Ti -0.05993 0.07556 -3.93271 26 O 0.03071 0.05184 -1.15830 27 O -0.00411 0.07085 3.70092 28 O -0.22279 0.01295 -0.84782 29 O 0.28018 0.00045 -0.89416 30 Ti -0.11764 -0.01566 -0.25430 31 Ti -0.36205 -0.49387 3.45083 32 O 0.02696 0.02160 -2.15750 33 O 0.07250 0.05678 0.49919 34 O -1.26147 -0.25550 1.05445 35 O 1.73087 0.52783 0.08248 36 Ti 0.15894 0.06980 -0.83097 37 Ti 0.05606 -0.00628 -4.35654 38 O -0.00893 -0.00237 -1.02418 39 O -0.02468 -0.00116 3.97795 40 O -0.51253 0.00852 -0.86889 41 O 0.44770 0.01056 -0.82355 42 Ti 0.09991 -0.00164 0.33392 43 Ti 0.66081 -0.66337 4.89408 44 O -0.19720 0.02529 -2.73986 45 O -1.00187 -0.08025 -0.16336 46 O -0.71864 -0.46676 0.27589 47 O 0.89950 0.40736 1.16805 48 Ti -0.53894 -0.09854 -0.13449 49 Ti -0.07078 -0.31800 -4.07267 50 O 0.00341 0.10705 -1.08857 51 O 0.04322 0.09717 3.84495 52 O -0.24920 0.01105 -0.83887 53 O 0.30206 0.00293 -0.88710 54 Ti -0.07605 -0.02563 -0.09128 55 Ti 0.03594 0.40502 4.04000 56 O 0.05262 -0.32096 -2.21325 57 O -0.06406 -0.16523 -0.33006 58 O -1.21844 0.15733 0.99607 59 O 1.63464 0.02577 0.32284 60 Ti 0.18205 0.25474 -0.78317 61 Ti 0.06195 0.01983 -4.35202 62 O -0.01672 -0.00786 -1.02729 63 O -0.01226 -0.01648 3.94648 64 O -0.51513 -0.01452 -0.86937 65 O 0.44224 -0.00681 -0.82345 66 Ti 0.10962 -0.00702 0.26780 67 Ti 0.47647 0.79947 4.67348 68 O -0.02722 -0.24256 -3.30605 69 O 0.02597 -0.08214 -0.03728 70 O -0.77918 0.92073 -0.15020 71 O 0.92149 -0.43233 1.16060 72 Ti -0.28192 0.09929 -0.71523 73 Ti -0.07398 -0.13193 -4.31090 74 O 0.02577 -0.05755 -1.05860 75 O 0.01189 -0.03828 3.94320 76 O -0.28153 0.00089 -0.81798 77 O 0.35286 -0.00031 -0.86928 78 Ti -0.08906 0.00985 -0.11900 79 Ti -0.16607 0.66166 4.93348 80 O 0.00477 0.02655 -2.76582 81 O -0.02713 0.19880 -0.26291 82 O -1.10643 -0.25051 1.07044 83 O 1.15815 0.09799 0.84050 84 Ti 0.40578 -0.05909 -0.77699 85 Ti 0.06280 0.00760 -4.33604 86 O -0.00841 0.00234 -1.02747 87 O -0.03934 0.00306 3.94052 88 O -0.51379 -0.02012 -0.85090 89 O 0.44895 0.00440 -0.81782 90 Ti 0.08993 0.00042 0.40411 91 Ti 0.12380 0.20064 5.28229 92 O -0.03789 -0.01399 -3.45878 93 O 0.01373 -0.04778 -0.08588 94 O -0.65795 -0.03963 0.94865 95 O 0.43822 0.01286 0.92031 96 Pt -0.17950 -0.37824 0.07535 97 Pt 0.17171 -0.12414 0.25191 98 Pt 0.16762 0.26900 0.13710 99 Pt 0.05941 0.15444 -0.30963 100 Pt 0.21065 -0.34595 -0.14763 101 Pt -0.04207 0.01278 0.05332 102 Pt -0.21887 0.10195 -0.12097 103 Pt 0.01199 -0.09707 0.13368 104 Pt -0.05792 0.09851 -0.09628 105 Pt -0.15395 0.40684 -0.36309 106 Pt -0.00067 0.05846 -0.24370 107 Pt -0.29529 0.03352 0.19810 108 Pt -0.06305 -0.32501 0.17526 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0977 0.0329 10.9961 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8653 0.0205 10.9369 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4731 2.9845 10.9933 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.1683 2.9616 11.0312 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2560 5.9659 11.0312 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8622 5.9144 10.9341 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3224 8.9133 10.9265 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9046 8.9140 10.9257 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3222 -0.3677 13.9716 97 Pt -1.3669 3.1326 12.1162 98 Pt -0.0886 2.0080 14.9251 99 Pt -0.1354 4.5203 13.8968 100 Pt 1.3143 -0.0438 12.0860 101 Pt 2.1568 0.7657 14.6600 102 Pt 4.7332 0.9615 14.8964 103 Pt 1.6859 5.1628 12.1344 104 Pt 3.9379 2.2610 12.8522 105 Pt 1.0651 2.4649 12.5117 106 Pt 0.9848 3.9226 16.3881 107 Pt 3.2075 2.5909 16.1925 108 Pt 2.7005 4.0895 14.2456 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt| Pt | | | Pt | | | Pt Pt | | | Pt O Pt | | PttO Ti O O Ti O | | Pti| Pt Ti O Pt | | O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:35:09 -615.97155 3 6 iter: 2 10:35:28 -2.4 -615.91221 3 3 iter: 3 10:35:47 -2.6 -615.82040 3 2 iter: 4 10:36:06 -2.7 -615.84245 3 2 iter: 5 10:36:25 -2.7 -615.83116 3 3 iter: 6 10:36:44 -2.9 -615.77931 2 3 iter: 7 10:37:03 -3.0 -615.79814 3 3 iter: 8 10:37:22 -3.2 -615.79271 2 3 iter: 9 10:37:41 -3.4 -615.78630 2 2 iter: 10 10:38:00 -3.5 -615.78391 2 2 iter: 11 10:38:19 -3.6 -615.78791 2 2 iter: 12 10:38:37 -3.7 -615.78399 2 2 iter: 13 10:38:56 -3.9 -615.78338 2 2 iter: 14 10:39:15 -4.1 -615.78479 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.59084 Potential: +188.96133 External: +0.00000 XC: -548.73630 Entropy (-ST): -1.22205 Local: +16.19205 ------------------------- Free Energy: -616.39582 Zero Kelvin: -615.78479 Fermi Level: -4.59612 Total Charge: -0.000000 electrons Dipole Moment: [-42.01187145 -48.49414349 0.74022482] Forces in eV/Ang: 0 Ti -0.18799 0.31628 0.67933 1 Ti -0.06503 0.36504 -4.17017 2 O 0.00040 -0.09801 -1.13838 3 O 0.04825 -0.08350 3.67616 4 O -0.27293 -0.01762 -0.82777 5 O 0.33583 -0.00306 -0.87108 6 Ti -0.07805 0.01274 -0.07345 7 Ti -0.13497 -0.98054 4.43231 8 O 0.12760 0.32844 -2.38852 9 O 0.33084 -0.19607 0.30654 10 O -1.25116 0.33909 1.14247 11 O 1.29161 -0.60551 0.47658 12 Ti 0.33078 -0.24644 -0.84291 13 Ti 0.05873 -0.01810 -4.34128 14 O -0.01564 0.00587 -1.02628 15 O -0.01603 0.01226 3.96090 16 O -0.51076 0.01557 -0.85273 17 O 0.45107 -0.00972 -0.82161 18 Ti 0.11280 0.01100 0.27204 19 Ti 0.19865 -0.00411 5.33401 20 O -0.05175 0.31102 -3.20680 21 O 0.06509 0.02334 -0.19615 22 O -0.71455 -0.13589 0.91427 23 O 0.41630 0.01584 0.92421 24 Ti -0.55964 -0.37415 1.33829 25 Ti -0.06179 0.08240 -3.93925 26 O 0.02534 0.05253 -1.15235 27 O 0.00521 0.06000 3.71995 28 O -0.22862 0.01597 -0.84770 29 O 0.28981 0.00516 -0.89601 30 Ti -0.11204 -0.01348 -0.24299 31 Ti -0.31044 -0.19967 3.15119 32 O 0.01998 0.03659 -2.08430 33 O -0.03983 -0.02412 0.50469 34 O -1.30119 -0.27528 1.07449 35 O 1.71597 0.44945 -0.04578 36 Ti 0.20107 0.09229 -0.81641 37 Ti 0.05980 -0.00150 -4.35106 38 O -0.00931 -0.00272 -1.02622 39 O -0.02722 -0.00277 3.97018 40 O -0.50995 0.01233 -0.87035 41 O 0.44317 0.01353 -0.82647 42 Ti 0.09593 -0.00886 0.32835 43 Ti 0.43334 -1.06801 4.58212 44 O -0.15328 0.02995 -2.76653 45 O -0.76829 0.04077 -0.01729 46 O -0.86577 -0.40530 0.33458 47 O 0.85452 0.35373 1.11978 48 Ti -0.46471 -0.10294 -0.20331 49 Ti -0.06908 -0.32172 -4.07921 50 O 0.00647 0.10150 -1.08355 51 O 0.02435 0.09209 3.86558 52 O -0.25554 0.01067 -0.84408 53 O 0.30955 0.00506 -0.88512 54 Ti -0.07199 -0.02426 -0.07542 55 Ti 0.02066 0.43737 3.79579 56 O 0.03851 -0.29361 -2.22213 57 O -0.18277 -0.34786 0.11838 58 O -1.17190 0.16091 0.96018 59 O 1.60993 0.06591 0.30123 60 Ti 0.16385 0.22586 -0.76762 61 Ti 0.06164 0.01830 -4.34400 62 O -0.01676 -0.00685 -1.02908 63 O -0.01114 -0.01466 3.93799 64 O -0.50939 -0.01183 -0.86857 65 O 0.43780 -0.01011 -0.82413 66 Ti 0.09866 -0.00271 0.25721 67 Ti 0.33218 1.01287 4.51287 68 O -0.02949 -0.30016 -3.25136 69 O 0.04445 0.01174 -0.14032 70 O -0.87245 0.75934 0.04929 71 O 0.89363 -0.39984 1.11191 72 Ti -0.29969 0.14083 -0.71681 73 Ti -0.07029 -0.11691 -4.31306 74 O 0.02315 -0.05921 -1.05773 75 O 0.01337 -0.04316 3.94293 76 O -0.28947 0.00157 -0.81914 77 O 0.35855 -0.00792 -0.86586 78 Ti -0.08558 0.01267 -0.10340 79 Ti -0.08802 0.78636 4.50620 80 O 0.00778 0.02781 -2.76589 81 O -0.03431 0.21018 0.06644 82 O -1.08743 -0.21940 1.04309 83 O 1.16017 0.06387 0.86800 84 Ti 0.40135 -0.07558 -0.77929 85 Ti 0.06046 0.00371 -4.33180 86 O -0.00855 0.00267 -1.02801 87 O -0.03860 0.00394 3.94039 88 O -0.50979 -0.02242 -0.85314 89 O 0.44681 0.00547 -0.81902 90 Ti 0.08079 0.00773 0.40306 91 Ti 0.10098 0.09933 5.32737 92 O -0.03383 -0.03314 -3.47021 93 O 0.00622 -0.05636 -0.01108 94 O -0.66946 -0.06019 0.95644 95 O 0.45956 0.01867 0.92120 96 Pt 0.03856 0.08362 0.23321 97 Pt 0.19401 0.05692 0.33769 98 Pt -0.20434 -0.01557 0.02369 99 Pt 0.04396 0.38952 -0.08304 100 Pt 0.18852 -0.18309 0.07598 101 Pt -0.30743 0.05722 -0.05636 102 Pt 0.26671 -0.00292 -0.04043 103 Pt -0.05268 -0.09332 -0.00420 104 Pt -0.20745 0.00109 -0.10788 105 Pt 0.49504 0.11141 -0.43015 106 Pt -0.17543 0.13325 -0.24217 107 Pt -0.09200 -0.40402 0.26737 108 Pt -0.23192 -0.05828 0.11643 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0792 0.0288 10.9983 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8706 0.0145 10.9217 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4622 3.0095 11.0040 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9980 2.9531 11.0466 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2751 5.9622 11.0263 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8621 5.9095 10.9207 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3234 8.9334 10.9313 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9064 8.9066 10.9227 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.4135 -0.3789 13.9432 97 Pt -1.5440 3.1276 12.1346 98 Pt -0.1020 2.0104 14.7476 99 Pt -0.2027 4.6064 13.7915 100 Pt 1.3162 -0.1338 12.1371 101 Pt 2.1402 0.8258 14.4492 102 Pt 4.7469 1.0705 14.9218 103 Pt 1.6836 5.2790 12.1461 104 Pt 3.9132 2.2900 12.8469 105 Pt 0.9577 2.5064 12.1931 106 Pt 0.8385 3.9766 16.2725 107 Pt 3.0956 2.5998 16.2222 108 Pt 2.5905 4.0482 14.1996 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | | Pt | | | Pt | | | Pt O Ptt | | PttO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:40:16 -617.06918 4 6 iter: 2 10:40:35 -2.3 -616.23280 4 4 iter: 3 10:40:55 -2.5 -616.00872 3 3 iter: 4 10:41:14 -2.5 -616.07994 3 3 iter: 5 10:41:33 -2.6 -615.95148 3 3 iter: 6 10:41:52 -2.7 -615.95921 3 3 iter: 7 10:42:11 -2.8 -615.96086 3 3 iter: 8 10:42:30 -2.9 -615.91727 3 3 iter: 9 10:42:49 -3.2 -615.92225 3 2 iter: 10 10:43:08 -3.3 -615.92753 2 2 iter: 11 10:43:26 -3.4 -615.92308 2 2 iter: 12 10:43:45 -3.5 -615.92506 2 2 iter: 13 10:44:04 -3.7 -615.92321 2 2 iter: 14 10:44:23 -3.9 -615.92442 2 2 iter: 15 10:44:41 -4.1 -615.92213 2 1 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -285.03248 Potential: +201.05306 External: +0.00000 XC: -547.48892 Entropy (-ST): -1.25354 Local: +16.17298 ------------------------- Free Energy: -616.54890 Zero Kelvin: -615.92213 Fermi Level: -4.60457 Total Charge: -0.000000 electrons Dipole Moment: [-39.37878345 -36.94869325 0.70137983] Forces in eV/Ang: 0 Ti -0.22244 0.40250 0.41973 1 Ti -0.06734 0.33345 -4.22411 2 O 0.00765 -0.12134 -1.12244 3 O 0.01184 -0.09334 3.77777 4 O -0.28475 -0.01905 -0.82202 5 O 0.34850 -0.00277 -0.86728 6 Ti -0.07185 0.02215 -0.09971 7 Ti -0.07414 -0.86494 4.45677 8 O 0.13285 0.38203 -2.36006 9 O 0.32919 -0.07248 0.28664 10 O -1.23330 0.34699 1.12648 11 O 1.18925 -0.42830 0.58505 12 Ti 0.36238 -0.25632 -0.83752 13 Ti 0.06146 -0.01768 -4.34381 14 O -0.01573 0.00560 -1.02548 15 O -0.01902 0.01286 3.95832 16 O -0.50976 0.01179 -0.85572 17 O 0.44707 -0.01301 -0.81990 18 Ti 0.10355 0.00875 0.27722 19 Ti 0.17777 -0.20114 5.15418 20 O -0.04542 0.32941 -3.24588 21 O 0.07495 0.02839 0.10939 22 O -0.68016 -0.13724 0.91276 23 O 0.43036 0.01125 0.93145 24 Ti -0.63869 -0.16454 1.36961 25 Ti -0.06139 0.20344 -3.94324 26 O 0.01495 0.03681 -1.16291 27 O 0.05791 0.01445 3.67446 28 O -0.23247 0.00949 -0.84661 29 O 0.29571 0.00551 -0.89677 30 Ti -0.11459 -0.01533 -0.25558 31 Ti -0.31900 -0.34317 3.34944 32 O 0.02858 0.06469 -2.03763 33 O -0.10074 -0.22713 0.33147 34 O -1.39708 -0.24640 1.12229 35 O 1.88312 0.10554 -0.20056 36 Ti 0.28381 0.11857 -0.80448 37 Ti 0.06039 -0.00138 -4.35159 38 O -0.01014 -0.00208 -1.02592 39 O -0.03082 -0.00421 3.96662 40 O -0.50814 0.01548 -0.86953 41 O 0.44169 0.01297 -0.82641 42 Ti 0.10237 -0.00996 0.31807 43 Ti 0.30308 -1.07031 4.32682 44 O -0.09833 0.02778 -2.71664 45 O -0.43735 0.07655 -0.06468 46 O -1.05055 -0.36350 0.39412 47 O 0.79469 0.28204 1.05225 48 Ti -0.35246 -0.25610 -0.18182 49 Ti -0.06728 -0.36433 -4.03398 50 O 0.01210 0.11825 -1.08532 51 O 0.00264 0.10795 3.86463 52 O -0.25185 0.01774 -0.84624 53 O 0.31038 0.00331 -0.88747 54 Ti -0.07542 -0.02858 -0.10299 55 Ti -0.06659 0.49002 3.52113 56 O 0.03691 -0.28971 -2.18807 57 O -0.13157 -0.15365 0.15175 58 O -1.18585 0.14083 0.95731 59 O 1.63304 0.13736 0.08968 60 Ti 0.19621 0.18904 -0.75858 61 Ti 0.06320 0.01862 -4.34433 62 O -0.01692 -0.00751 -1.02863 63 O -0.01438 -0.01276 3.93397 64 O -0.50735 -0.01268 -0.86778 65 O 0.43574 -0.00761 -0.81828 66 Ti 0.09153 -0.00205 0.25807 67 Ti 0.26986 0.89147 4.33794 68 O -0.04262 -0.33896 -3.27893 69 O 0.05078 0.10611 0.15033 70 O -0.94252 0.60239 0.19490 71 O 0.82544 -0.33872 1.04188 72 Ti -0.39384 0.08969 -0.71591 73 Ti -0.06879 -0.16091 -4.31966 74 O 0.01915 -0.04196 -1.05581 75 O 0.02491 -0.03091 3.97220 76 O -0.29599 0.00352 -0.81696 77 O 0.36512 -0.01202 -0.86164 78 Ti -0.07833 0.01205 -0.11566 79 Ti -0.02270 1.01565 4.55420 80 O 0.00568 -0.00806 -2.74164 81 O -0.04019 -0.13074 -0.01198 82 O -1.13552 -0.19706 1.04138 83 O 1.21735 0.07039 0.89655 84 Ti 0.39032 -0.05634 -0.77585 85 Ti 0.06298 0.00298 -4.33318 86 O -0.00982 0.00290 -1.02646 87 O -0.03817 0.00301 3.94110 88 O -0.50933 -0.01890 -0.85709 89 O 0.44333 0.00576 -0.81740 90 Ti 0.06874 0.00782 0.40702 91 Ti 0.09382 0.15814 5.14115 92 O -0.02784 -0.03229 -3.45034 93 O -0.00435 0.04557 0.05551 94 O -0.65234 -0.02386 0.95846 95 O 0.46054 0.01505 0.92184 96 Pt -0.02027 -0.01469 0.18979 97 Pt 0.59695 0.11334 0.81516 98 Pt -0.37671 0.64496 -0.22961 99 Pt -0.03075 -0.15657 -0.20941 100 Pt 0.17045 0.08852 -0.43211 101 Pt 0.45047 0.42352 0.45646 102 Pt -0.18140 0.08725 0.01949 103 Pt -0.28639 -0.34460 0.07218 104 Pt -0.16739 -0.12914 0.08435 105 Pt 0.54884 0.24232 0.13126 106 Pt 0.04959 -0.16823 -0.27056 107 Pt -0.38246 -0.40531 -0.39133 108 Pt -0.27048 -0.22851 0.42913 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1166 0.0231 11.0179 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8802 0.0130 10.9216 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4516 2.9956 11.0290 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9345 2.9628 11.0573 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2548 5.9318 11.0326 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8688 5.9204 10.9176 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3165 8.9308 10.9289 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9069 8.9072 10.9212 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3883 -0.3593 13.9732 97 Pt -1.5235 3.0836 12.1913 98 Pt -0.1165 2.0596 14.7750 99 Pt -0.1847 4.5906 13.7829 100 Pt 1.3316 -0.1270 12.1210 101 Pt 2.1359 0.8305 14.5333 102 Pt 4.7240 1.0371 14.9206 103 Pt 1.6918 5.2129 12.1676 104 Pt 3.9102 2.2707 12.8383 105 Pt 1.0094 2.4927 12.2450 106 Pt 0.8521 3.9889 16.2512 107 Pt 3.0776 2.5454 16.2505 108 Pt 2.5939 4.0221 14.2479 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | | Pt | | | Pt | | | Pt O Ptt | | PttO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:45:42 -616.33318 3 6 iter: 2 10:46:02 -2.3 -616.53625 4 5 iter: 3 10:46:21 -2.5 -616.19444 3 3 iter: 4 10:46:40 -2.8 -616.03809 3 3 iter: 5 10:47:00 -2.8 -616.15299 3 3 iter: 6 10:47:19 -2.9 -616.08790 3 2 iter: 7 10:47:38 -3.0 -616.02300 3 3 iter: 8 10:47:57 -3.0 -616.10441 3 3 iter: 9 10:48:16 -3.2 -616.07818 3 2 iter: 10 10:48:34 -3.4 -616.05024 3 2 iter: 11 10:48:53 -3.5 -616.05847 2 2 iter: 12 10:49:12 -3.7 -616.05827 2 2 iter: 13 10:49:31 -3.8 -616.05326 2 2 iter: 14 10:49:50 -3.9 -616.06192 2 2 iter: 15 10:50:08 -4.1 -616.05965 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.33320 Potential: +198.37279 External: +0.00000 XC: -547.65005 Entropy (-ST): -1.24588 Local: +16.17375 ------------------------- Free Energy: -616.68259 Zero Kelvin: -616.05965 Fermi Level: -4.59831 Total Charge: -0.000000 electrons Dipole Moment: [-38.38193524 -37.68781201 0.7172578 ] Forces in eV/Ang: 0 Ti -0.18886 0.32454 0.52192 1 Ti -0.07099 0.33341 -4.21462 2 O 0.00762 -0.10852 -1.12490 3 O 0.01567 -0.08571 3.75855 4 O -0.28657 -0.02198 -0.81956 5 O 0.35479 0.00353 -0.86893 6 Ti -0.07222 0.02625 -0.11716 7 Ti -0.06593 -0.73152 4.51785 8 O 0.11726 0.35244 -2.32426 9 O 0.25626 -0.03437 -0.02243 10 O -1.24969 0.31937 1.11644 11 O 1.24409 -0.43475 0.54767 12 Ti 0.37888 -0.23907 -0.82724 13 Ti 0.06685 -0.01540 -4.34286 14 O -0.01618 0.00531 -1.02669 15 O -0.02074 0.01202 3.95573 16 O -0.51104 0.01550 -0.85895 17 O 0.44327 -0.01660 -0.81589 18 Ti 0.09766 -0.00370 0.29038 19 Ti 0.18333 -0.22933 5.12410 20 O -0.04329 0.29630 -3.29811 21 O 0.04518 0.06730 0.12790 22 O -0.65795 -0.13847 0.89828 23 O 0.42790 0.01622 0.93738 24 Ti -0.57819 -0.22213 1.44939 25 Ti -0.05974 0.15130 -3.96457 26 O 0.01592 0.04405 -1.15427 27 O 0.04830 0.02608 3.71360 28 O -0.24040 0.00890 -0.84537 29 O 0.30470 0.01211 -0.89521 30 Ti -0.10784 -0.01895 -0.25983 31 Ti -0.29099 -0.38977 3.53913 32 O 0.02546 0.04759 -1.99307 33 O -0.13525 0.06659 -0.42022 34 O -1.41050 -0.22086 1.11152 35 O 1.87680 0.13934 -0.16887 36 Ti 0.33106 0.11609 -0.78315 37 Ti 0.06040 -0.00085 -4.34857 38 O -0.01074 -0.00183 -1.02713 39 O -0.03193 -0.00396 3.96383 40 O -0.50581 0.01947 -0.86921 41 O 0.43886 0.01207 -0.82512 42 Ti 0.09783 -0.00916 0.31503 43 Ti 0.25849 -0.79645 4.64292 44 O -0.07705 0.02258 -2.73537 45 O 0.56614 0.04589 0.10168 46 O -1.05442 -0.27417 0.46506 47 O 0.75524 0.23213 1.01899 48 Ti -0.37469 -0.16993 -0.21660 49 Ti -0.06821 -0.34243 -4.07182 50 O 0.01224 0.10537 -1.08139 51 O 0.00581 0.09561 3.88280 52 O -0.26122 0.01849 -0.84197 53 O 0.32261 -0.00324 -0.88658 54 Ti -0.06901 -0.03219 -0.12722 55 Ti -0.00053 0.14903 3.67527 56 O 0.04697 -0.26706 -2.16693 57 O -0.04937 0.18292 0.04702 58 O -1.23126 0.11640 0.98288 59 O 1.58424 0.11507 0.16821 60 Ti 0.25035 0.16730 -0.75791 61 Ti 0.06486 0.01694 -4.34276 62 O -0.01756 -0.00729 -1.02951 63 O -0.01814 -0.01200 3.93347 64 O -0.50572 -0.01787 -0.86837 65 O 0.43252 -0.00440 -0.81808 66 Ti 0.08420 0.00864 0.28585 67 Ti 0.22575 0.71374 4.62224 68 O -0.03524 -0.30479 -3.33648 69 O 0.06507 -0.00505 0.18136 70 O -0.94393 0.49632 0.32762 71 O 0.77358 -0.28338 1.00651 72 Ti -0.40927 0.10894 -0.70708 73 Ti -0.07394 -0.12854 -4.32476 74 O 0.01986 -0.04967 -1.05639 75 O 0.02575 -0.03659 3.96264 76 O -0.29860 0.00314 -0.81299 77 O 0.37460 -0.01601 -0.86327 78 Ti -0.07513 0.01173 -0.14640 79 Ti -0.06541 0.76032 4.72421 80 O 0.00910 -0.01695 -2.74427 81 O -0.02322 -0.18457 0.05856 82 O -1.19043 -0.20757 1.06723 83 O 1.22030 0.03772 0.90386 84 Ti 0.42156 -0.04727 -0.77937 85 Ti 0.06915 0.00173 -4.33327 86 O -0.01111 0.00274 -1.02676 87 O -0.04046 0.00238 3.94383 88 O -0.51088 -0.02050 -0.86045 89 O 0.43835 0.00674 -0.81490 90 Ti 0.06494 0.00796 0.43297 91 Ti 0.09116 0.21442 5.05660 92 O -0.02636 -0.01974 -3.47555 93 O -0.01071 0.06447 0.08374 94 O -0.61040 -0.03265 0.94465 95 O 0.43492 0.01679 0.92018 96 Pt 0.20300 0.19587 0.04546 97 Pt -0.22803 -0.04241 -0.15598 98 Pt -0.39245 -0.03906 -0.42283 99 Pt -0.29430 0.17495 0.03191 100 Pt 0.07618 0.19144 0.15963 101 Pt -0.18979 -0.02682 -0.20089 102 Pt -0.03872 0.04072 -0.00882 103 Pt -0.09868 -0.11572 -0.20992 104 Pt -0.16955 -0.16908 0.57061 105 Pt 0.30615 0.15297 -0.18591 106 Pt 0.00402 -0.01581 0.21692 107 Pt -0.18111 -0.09875 -0.05361 108 Pt 0.06835 -0.23944 0.13216 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1657 0.0204 11.0240 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8893 0.0238 10.9353 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4155 2.9813 11.0403 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9465 2.9684 11.0636 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2397 5.9340 11.0394 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8764 5.9229 10.9335 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3111 8.9126 10.9315 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9072 8.9138 10.9250 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3798 -0.3562 13.9645 97 Pt -1.5980 3.1081 12.2309 98 Pt -0.2001 2.0769 14.6671 99 Pt -0.2518 4.6033 13.7515 100 Pt 1.3793 -0.1076 12.1224 101 Pt 2.1415 0.8939 14.4479 102 Pt 4.7394 1.0733 14.9355 103 Pt 1.6549 5.2308 12.1485 104 Pt 3.8711 2.2906 12.8703 105 Pt 0.9758 2.5659 12.1489 106 Pt 0.7836 3.9517 16.2363 107 Pt 3.0083 2.5309 16.2277 108 Pt 2.5422 4.0376 14.2821 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | | Pt | | | Pt | | | Pt O Ptt | | PttO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:51:10 -616.30912 3 6 iter: 2 10:51:29 -2.5 -616.31540 3 3 iter: 3 10:51:48 -2.7 -616.20014 3 2 iter: 4 10:52:07 -2.8 -616.18694 3 2 iter: 5 10:52:26 -2.9 -616.20917 3 3 iter: 6 10:52:45 -3.0 -616.13804 3 3 iter: 7 10:53:04 -3.0 -616.17004 3 2 iter: 8 10:53:22 -3.2 -616.19246 2 2 iter: 9 10:53:41 -3.4 -616.17815 3 2 iter: 10 10:54:00 -3.5 -616.16825 2 2 iter: 11 10:54:19 -3.7 -616.17883 3 2 iter: 12 10:54:37 -3.7 -616.17785 2 2 iter: 13 10:54:56 -3.9 -616.17180 2 2 iter: 14 10:55:15 -4.1 -616.17403 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.93620 Potential: +191.63795 External: +0.00000 XC: -548.43269 Entropy (-ST): -1.25095 Local: +16.18238 ------------------------- Free Energy: -616.79950 Zero Kelvin: -616.17403 Fermi Level: -4.59221 Total Charge: 0.000000 electrons Dipole Moment: [-29.45380215 -38.10909099 0.72512919] Forces in eV/Ang: 0 Ti -0.23332 0.40433 0.40811 1 Ti -0.06767 0.32023 -4.23979 2 O 0.01026 -0.12011 -1.11860 3 O 0.00258 -0.09411 3.80169 4 O -0.29181 -0.02010 -0.81701 5 O 0.35491 0.00228 -0.86564 6 Ti -0.07327 0.02819 -0.14614 7 Ti -0.01038 -0.89412 4.63257 8 O 0.10338 0.33735 -2.27831 9 O 0.17742 -0.01667 -0.05953 10 O -1.26216 0.28637 1.10870 11 O 1.29657 -0.31013 0.65180 12 Ti 0.36359 -0.24666 -0.82530 13 Ti 0.06222 -0.01555 -4.34210 14 O -0.01529 0.00580 -1.02694 15 O -0.02014 0.01285 3.95762 16 O -0.50913 0.01415 -0.85583 17 O 0.44497 -0.01588 -0.81404 18 Ti 0.09716 0.00425 0.26438 19 Ti 0.18138 -0.04010 5.30416 20 O -0.05047 0.31584 -3.22586 21 O 0.01239 -0.05336 -0.15438 22 O -0.64676 -0.11880 0.90113 23 O 0.45644 0.03574 0.94871 24 Ti -0.64079 -0.15588 1.23092 25 Ti -0.05892 0.21107 -3.96101 26 O 0.01091 0.03455 -1.16283 27 O 0.08136 0.00827 3.67831 28 O -0.24019 0.00169 -0.84276 29 O 0.30157 0.00749 -0.89396 30 Ti -0.10784 -0.01038 -0.28452 31 Ti -0.27596 -0.40843 3.47311 32 O 0.04443 0.03271 -1.94480 33 O -0.05688 0.15609 -0.49933 34 O -1.42888 -0.15975 1.11857 35 O 1.97173 -0.03020 -0.24830 36 Ti 0.33992 0.07840 -0.80912 37 Ti 0.05840 -0.00398 -4.35065 38 O -0.01004 -0.00179 -1.02662 39 O -0.03198 -0.00282 3.96866 40 O -0.50547 0.01692 -0.86736 41 O 0.44037 0.00873 -0.82135 42 Ti 0.10110 -0.00820 0.29865 43 Ti 0.30429 -0.96137 4.67144 44 O -0.08671 0.03583 -2.70207 45 O 0.15580 0.01653 -0.05119 46 O -1.05604 -0.26795 0.47758 47 O 0.77825 0.24953 1.04053 48 Ti -0.29415 -0.15839 -0.15615 49 Ti -0.06348 -0.36191 -4.04421 50 O 0.01373 0.11576 -1.08469 51 O -0.00434 0.09988 3.88293 52 O -0.25719 0.01663 -0.84109 53 O 0.31549 0.00213 -0.88675 54 Ti -0.07052 -0.03645 -0.13958 55 Ti -0.05060 0.21048 3.78905 56 O 0.05918 -0.30164 -2.15063 57 O 0.00576 0.08738 -0.09408 58 O -1.32137 0.08095 1.04548 59 O 1.63956 0.16726 0.02694 60 Ti 0.25818 0.21590 -0.77328 61 Ti 0.05982 0.01700 -4.34621 62 O -0.01614 -0.00722 -1.02875 63 O -0.01760 -0.01389 3.94105 64 O -0.50450 -0.01361 -0.86641 65 O 0.43664 -0.00512 -0.81738 66 Ti 0.08598 0.00128 0.25162 67 Ti 0.24351 0.99570 4.67835 68 O -0.04258 -0.32110 -3.24736 69 O 0.04408 -0.05673 -0.14447 70 O -0.95433 0.41844 0.38832 71 O 0.80736 -0.28338 1.02945 72 Ti -0.43490 0.00436 -0.70793 73 Ti -0.06844 -0.15642 -4.32352 74 O 0.01737 -0.03994 -1.05534 75 O 0.02958 -0.02451 3.97741 76 O -0.30100 0.00666 -0.81086 77 O 0.37128 -0.01395 -0.86001 78 Ti -0.07184 0.00767 -0.15668 79 Ti -0.09537 0.67950 4.71595 80 O 0.01307 0.01391 -2.73135 81 O -0.02596 0.10959 -0.01566 82 O -1.17442 -0.22709 1.07084 83 O 1.17219 0.05642 0.86228 84 Ti 0.40330 -0.04892 -0.77756 85 Ti 0.06269 0.00495 -4.33487 86 O -0.01021 0.00205 -1.02755 87 O -0.03807 0.00218 3.94298 88 O -0.50826 -0.01984 -0.85649 89 O 0.44249 0.00796 -0.81352 90 Ti 0.06457 0.00894 0.40444 91 Ti 0.10183 0.13420 5.26442 92 O -0.02866 -0.01404 -3.46705 93 O -0.00922 -0.01397 0.00615 94 O -0.62233 -0.00169 0.94314 95 O 0.46114 0.00118 0.93192 96 Pt 0.30748 0.07538 -0.10050 97 Pt 0.02966 -0.35881 0.06092 98 Pt -0.03273 -0.03135 -0.36554 99 Pt 0.12199 0.58192 0.32325 100 Pt -0.19305 0.09509 0.10244 101 Pt -0.59756 -0.10950 -0.07861 102 Pt -0.15170 0.09484 0.09578 103 Pt -0.16961 -0.21546 0.15807 104 Pt 0.02931 -0.01211 0.34936 105 Pt 0.27653 -0.08017 -0.01492 106 Pt -0.18815 -0.03740 0.25903 107 Pt 0.06545 -0.17766 0.44610 108 Pt -0.11128 0.19782 -0.53503 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2335 0.0228 11.0279 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8990 0.0288 10.9375 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3936 2.9795 11.0275 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9761 2.9773 11.0630 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9335 11.0467 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8906 5.9199 10.9422 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.2998 8.9139 10.9269 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9061 8.9190 10.9320 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3133 -0.3582 13.9524 97 Pt -1.6132 3.1145 12.2927 98 Pt -0.2732 2.1054 14.5670 99 Pt -0.2719 4.6851 13.7913 100 Pt 1.4091 -0.0878 12.1074 101 Pt 2.0902 0.9271 14.4075 102 Pt 4.7344 1.0813 14.9451 103 Pt 1.6105 5.2107 12.1332 104 Pt 3.8499 2.3054 12.9211 105 Pt 0.9974 2.6111 12.1344 106 Pt 0.7447 3.9140 16.2564 107 Pt 2.9703 2.5059 16.2448 108 Pt 2.5108 4.0627 14.2814 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | | Pt | | |Pt Pt | | | Pt O Pt | | PttO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:56:16 -616.47411 3 6 iter: 2 10:56:35 -2.6 -616.39238 3 2 iter: 3 10:56:54 -2.8 -616.33931 2 2 iter: 4 10:57:12 -2.9 -616.34540 3 2 iter: 5 10:57:31 -2.9 -616.33171 2 3 iter: 6 10:57:51 -3.0 -616.31117 3 3 iter: 7 10:58:09 -3.2 -616.31969 2 3 iter: 8 10:58:28 -3.4 -616.31806 2 2 iter: 9 10:58:47 -3.6 -616.31783 2 2 iter: 10 10:59:05 -3.7 -616.32114 2 2 iter: 11 10:59:24 -3.8 -616.31732 2 2 iter: 12 10:59:43 -3.9 -616.31821 2 2 iter: 13 11:00:02 -4.1 -616.31886 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.47663 Potential: +191.20469 External: +0.00000 XC: -548.59324 Entropy (-ST): -1.25234 Local: +16.17250 ------------------------- Free Energy: -616.94503 Zero Kelvin: -616.31886 Fermi Level: -4.58342 Total Charge: -0.000000 electrons Dipole Moment: [-26.4307254 -39.45563944 0.74281798] Forces in eV/Ang: 0 Ti -0.27940 0.43753 0.37389 1 Ti -0.06654 0.31654 -4.25069 2 O 0.01090 -0.12268 -1.11731 3 O 0.00319 -0.09758 3.81338 4 O -0.29620 -0.02022 -0.81659 5 O 0.35667 -0.00091 -0.86493 6 Ti -0.07617 0.03009 -0.14902 7 Ti 0.04335 -0.79290 4.60803 8 O 0.07799 0.33102 -2.24878 9 O -0.19292 -0.02221 -0.00716 10 O -1.23892 0.23970 1.08415 11 O 1.34364 -0.22093 0.71793 12 Ti 0.31899 -0.24794 -0.81858 13 Ti 0.05933 -0.01324 -4.34041 14 O -0.01480 0.00562 -1.02725 15 O -0.01855 0.01354 3.95466 16 O -0.50764 0.01237 -0.85362 17 O 0.44553 -0.01645 -0.81223 18 Ti 0.09679 0.00893 0.25478 19 Ti 0.18150 -0.04217 5.38480 20 O -0.05125 0.31635 -3.21963 21 O -0.02726 -0.09223 -0.18020 22 O -0.63285 -0.11000 0.89952 23 O 0.47507 0.04155 0.95627 24 Ti -0.64079 -0.17774 1.12983 25 Ti -0.05769 0.22395 -3.96288 26 O 0.00965 0.03272 -1.16364 27 O 0.09172 0.01017 3.66917 28 O -0.24378 -0.00082 -0.84270 29 O 0.30281 0.00505 -0.89388 30 Ti -0.10630 -0.00801 -0.28961 31 Ti -0.22759 -0.45116 3.41352 32 O 0.05166 0.03131 -1.97439 33 O 0.08958 -0.03425 0.20389 34 O -1.40039 -0.10517 1.09653 35 O 1.99130 -0.08021 -0.26574 36 Ti 0.31702 0.04518 -0.82509 37 Ti 0.05681 -0.00760 -4.34949 38 O -0.00985 -0.00036 -1.02592 39 O -0.03086 -0.00110 3.96957 40 O -0.50575 0.01570 -0.86754 41 O 0.44128 0.00773 -0.81999 42 Ti 0.10096 -0.00904 0.30229 43 Ti 0.34459 -0.91211 4.69345 44 O -0.10055 0.02559 -2.70083 45 O 0.13532 -0.04212 -0.00533 46 O -1.01713 -0.23980 0.51146 47 O 0.81122 0.26598 1.06837 48 Ti -0.28828 -0.11227 -0.14636 49 Ti -0.06210 -0.36658 -4.03989 50 O 0.01399 0.11885 -1.08577 51 O -0.00574 0.09680 3.89545 52 O -0.25879 0.01564 -0.83885 53 O 0.31588 0.00550 -0.88767 54 Ti -0.06766 -0.03619 -0.14517 55 Ti -0.04795 0.36183 3.75082 56 O 0.07142 -0.30219 -2.12146 57 O 0.11255 0.04140 -0.24820 58 O -1.36913 0.09439 1.08066 59 O 1.65332 0.18346 -0.03273 60 Ti 0.27078 0.21291 -0.79012 61 Ti 0.05675 0.01496 -4.34902 62 O -0.01513 -0.00704 -1.02778 63 O -0.01805 -0.01372 3.94701 64 O -0.50472 -0.01063 -0.86632 65 O 0.43907 -0.00223 -0.81810 66 Ti 0.08611 -0.00268 0.24004 67 Ti 0.27286 1.07031 4.69881 68 O -0.04689 -0.31269 -3.21280 69 O -0.00720 0.01062 -0.31770 70 O -0.91811 0.34656 0.46251 71 O 0.82703 -0.27488 1.05399 72 Ti -0.45405 -0.05746 -0.70780 73 Ti -0.06649 -0.16197 -4.32454 74 O 0.01687 -0.03830 -1.05475 75 O 0.03226 -0.01873 3.98431 76 O -0.30366 0.00853 -0.80892 77 O 0.37191 -0.01095 -0.85967 78 Ti -0.06880 0.00584 -0.16669 79 Ti -0.14619 0.56864 4.73166 80 O 0.01922 0.02210 -2.74041 81 O 0.04204 0.07711 0.10996 82 O -1.21033 -0.23992 1.10183 83 O 1.13545 0.07037 0.83479 84 Ti 0.39215 -0.01525 -0.78169 85 Ti 0.05924 0.00746 -4.33701 86 O -0.00962 0.00102 -1.02758 87 O -0.03662 0.00002 3.94347 88 O -0.50644 -0.01829 -0.85459 89 O 0.44426 0.00689 -0.81431 90 Ti 0.06528 0.00975 0.38415 91 Ti 0.11132 0.11949 5.45475 92 O -0.02999 -0.00574 -3.43993 93 O -0.00468 -0.09701 -0.17614 94 O -0.61677 0.01686 0.94247 95 O 0.48941 -0.01651 0.94818 96 Pt -0.00847 -0.08950 0.08995 97 Pt 0.16735 -0.32497 0.15985 98 Pt -0.04585 0.24957 -0.29078 99 Pt 0.03678 0.34985 0.20644 100 Pt 0.10052 -0.04309 -0.31598 101 Pt -0.23138 -0.10276 0.26605 102 Pt -0.32711 0.06506 0.25830 103 Pt -0.05237 0.13653 0.12800 104 Pt 0.06735 0.19838 -0.53241 105 Pt 0.06664 -0.23480 -0.19977 106 Pt -0.14884 -0.11438 0.09273 107 Pt -0.09078 0.01924 0.03084 108 Pt -0.14682 0.03007 0.13400 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2826 0.0168 11.0297 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9111 0.0236 10.9308 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3820 2.9816 11.0317 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9788 2.9840 11.0832 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1881 5.9333 11.0339 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9089 5.9189 10.9284 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.2887 8.9237 10.9350 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9039 8.9137 10.9284 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2592 -0.3562 13.9234 97 Pt -1.7025 3.0661 12.4239 98 Pt -0.3886 2.1983 14.3012 99 Pt -0.3238 4.8455 13.8003 100 Pt 1.4335 -0.0882 12.0534 101 Pt 1.9968 0.9852 14.3183 102 Pt 4.6810 1.1365 15.0030 103 Pt 1.5569 5.2369 12.1336 104 Pt 3.8181 2.3243 12.9478 105 Pt 0.9988 2.6418 11.9592 106 Pt 0.6146 3.8883 16.2441 107 Pt 2.8349 2.4740 16.2628 108 Pt 2.4034 4.0547 14.2996 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:01:03 -616.62710 3 6 iter: 2 11:01:22 -2.5 -616.43495 3 3 iter: 3 11:01:41 -2.6 -616.32932 3 3 iter: 4 11:02:01 -2.7 -616.33143 3 3 iter: 5 11:02:20 -2.7 -616.25924 3 3 iter: 6 11:02:39 -2.9 -616.23586 3 3 iter: 7 11:02:58 -3.0 -616.22701 2 3 iter: 8 11:03:17 -3.3 -616.22462 2 2 iter: 9 11:03:35 -3.4 -616.22569 2 2 iter: 10 11:03:54 -3.5 -616.23158 3 2 iter: 11 11:04:13 -3.7 -616.22381 2 2 iter: 12 11:04:32 -3.8 -616.22422 2 2 iter: 13 11:04:50 -3.9 -616.22441 2 2 iter: 14 11:05:09 -4.1 -616.22061 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -263.43429 Potential: +181.55759 External: +0.00000 XC: -549.94049 Entropy (-ST): -1.20714 Local: +16.20016 ------------------------- Free Energy: -616.82418 Zero Kelvin: -616.22061 Fermi Level: -4.58141 Total Charge: -0.000000 electrons Dipole Moment: [-27.11922466 -36.92500859 0.76118457] Forces in eV/Ang: 0 Ti -0.41055 0.48682 0.30238 1 Ti -0.06666 0.34189 -4.26427 2 O 0.01266 -0.14502 -1.12103 3 O 0.00789 -0.11032 3.82636 4 O -0.29048 -0.02146 -0.81465 5 O 0.34937 0.00029 -0.86433 6 Ti -0.08630 0.03532 -0.16239 7 Ti 0.10797 -0.91358 4.60674 8 O 0.06102 0.37901 -2.22392 9 O -0.23683 0.10487 -0.06473 10 O -1.20503 0.20883 1.05979 11 O 1.38065 -0.14871 0.75941 12 Ti 0.29243 -0.28031 -0.82375 13 Ti 0.05526 -0.01644 -4.34277 14 O -0.01374 0.00760 -1.02724 15 O -0.01689 0.01661 3.95928 16 O -0.51011 0.01756 -0.85171 17 O 0.44958 -0.01745 -0.81109 18 Ti 0.10521 0.00966 0.23597 19 Ti 0.20147 -0.17327 5.27402 20 O -0.05190 0.30467 -3.23731 21 O -0.06731 -0.01021 -0.01618 22 O -0.62342 -0.11734 0.88829 23 O 0.48974 0.05208 0.96550 24 Ti -0.90060 0.06389 0.54060 25 Ti -0.05647 0.29475 -3.91708 26 O 0.00671 0.03155 -1.18253 27 O 0.13447 -0.01385 3.56613 28 O -0.22991 -0.00614 -0.84395 29 O 0.28437 0.00129 -0.89530 30 Ti -0.11622 -0.00908 -0.30659 31 Ti -0.14398 -0.51243 3.33616 32 O 0.06627 0.00881 -1.93966 33 O -0.01553 -0.07425 0.23052 34 O -1.42729 -0.05604 1.09509 35 O 2.19101 -0.24805 -0.52942 36 Ti 0.31876 0.04907 -0.84650 37 Ti 0.05221 -0.01224 -4.35526 38 O -0.00955 -0.00012 -1.02494 39 O -0.02993 -0.00168 3.97748 40 O -0.50815 0.01642 -0.86561 41 O 0.44634 0.00680 -0.81775 42 Ti 0.11596 -0.00370 0.28714 43 Ti 0.42551 -0.70065 4.77614 44 O -0.11749 0.00869 -2.61608 45 O 0.03688 -0.07264 -0.28131 46 O -1.09910 -0.23774 0.54219 47 O 0.84020 0.26460 1.08931 48 Ti -0.22693 -0.17264 -0.12077 49 Ti -0.06202 -0.43426 -3.98729 50 O 0.01655 0.13906 -1.09069 51 O -0.01783 0.10563 3.90058 52 O -0.24185 0.01812 -0.83755 53 O 0.29871 0.00248 -0.89230 54 Ti -0.07467 -0.03973 -0.16087 55 Ti -0.11833 0.40545 3.63476 56 O 0.08775 -0.32675 -2.14618 57 O 0.05308 -0.05841 0.01900 58 O -1.40478 0.08006 1.10843 59 O 1.72969 0.31649 -0.24071 60 Ti 0.29049 0.21982 -0.80387 61 Ti 0.05496 0.01806 -4.35519 62 O -0.01433 -0.00919 -1.02733 63 O -0.01986 -0.01534 3.95139 64 O -0.50957 -0.01594 -0.86500 65 O 0.44419 0.00109 -0.81619 66 Ti 0.09621 -0.00673 0.24905 67 Ti 0.38068 0.78302 4.66498 68 O -0.06115 -0.30023 -3.25364 69 O -0.05241 0.05396 0.01139 70 O -0.93462 0.21971 0.59116 71 O 0.82356 -0.26756 1.06972 72 Ti -0.51243 -0.13600 -0.71503 73 Ti -0.06650 -0.18911 -4.33098 74 O 0.01556 -0.03823 -1.05563 75 O 0.03998 -0.01275 4.00259 76 O -0.29656 0.01166 -0.80712 77 O 0.36494 -0.00760 -0.85943 78 Ti -0.07045 0.00539 -0.16684 79 Ti -0.19100 0.74833 4.81410 80 O 0.03020 0.03399 -2.70438 81 O 0.07634 -0.07921 -0.10070 82 O -1.23388 -0.23196 1.12333 83 O 1.12270 0.09960 0.81882 84 Ti 0.37884 0.00165 -0.78770 85 Ti 0.05927 0.01081 -4.33913 86 O -0.00941 0.00181 -1.02780 87 O -0.03497 -0.00055 3.94490 88 O -0.51161 -0.01431 -0.85501 89 O 0.44868 0.00757 -0.81442 90 Ti 0.07233 0.00383 0.38719 91 Ti 0.14192 0.18229 5.25419 92 O -0.03293 -0.00051 -3.42343 93 O 0.00342 -0.00518 -0.08640 94 O -0.59713 0.06397 0.93254 95 O 0.49281 -0.03852 0.95985 96 Pt -0.37429 0.13388 0.24272 97 Pt -0.46837 0.57490 -1.42444 98 Pt 0.93343 -0.43740 1.52942 99 Pt -0.16149 -0.36231 0.01862 100 Pt 0.09659 -0.29509 -0.33219 101 Pt 0.22028 -0.02557 0.43658 102 Pt -0.53825 0.07917 0.17851 103 Pt 0.23064 0.28908 -0.01931 104 Pt 0.24741 0.38021 -0.30389 105 Pt -0.11871 0.02677 0.72686 106 Pt -0.19848 -0.22310 0.04309 107 Pt -0.16769 0.06531 -0.13023 108 Pt -0.05653 -0.03545 0.01360 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2539 0.0203 11.0287 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9040 0.0266 10.9347 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3887 2.9804 11.0293 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9772 2.9801 11.0714 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1989 5.9334 11.0414 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8982 5.9195 10.9365 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.2952 8.9180 10.9303 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9052 8.9168 10.9305 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2908 -0.3574 13.9403 97 Pt -1.6504 3.0944 12.3473 98 Pt -0.3212 2.1441 14.4564 99 Pt -0.2935 4.7518 13.7950 100 Pt 1.4193 -0.0880 12.0849 101 Pt 2.0513 0.9513 14.3704 102 Pt 4.7122 1.1042 14.9692 103 Pt 1.5882 5.2216 12.1333 104 Pt 3.8367 2.3132 12.9322 105 Pt 0.9980 2.6239 12.0616 106 Pt 0.6906 3.9033 16.2513 107 Pt 2.9140 2.4926 16.2523 108 Pt 2.4662 4.0594 14.2890 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | | Pt | | |Pt Pt | | | Pt O Pt | | PttO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:06:10 -616.85719 3 5 iter: 2 11:06:29 -2.6 -616.45084 4 3 iter: 3 11:06:48 -2.7 -616.46505 3 2 iter: 4 11:07:07 -2.9 -616.44420 3 2 iter: 5 11:07:26 -2.9 -616.41692 3 3 iter: 6 11:07:45 -3.1 -616.43779 3 3 iter: 7 11:08:04 -3.2 -616.42035 3 3 iter: 8 11:08:23 -3.4 -616.40711 2 2 iter: 9 11:08:41 -3.5 -616.40677 2 2 iter: 10 11:09:00 -3.7 -616.41288 2 2 iter: 11 11:09:19 -3.7 -616.41036 2 2 iter: 12 11:09:38 -3.9 -616.40590 2 2 iter: 13 11:09:56 -4.0 -616.41327 2 2 iter: 14 11:10:15 -4.1 -616.41013 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -272.21612 Potential: +189.23952 External: +0.00000 XC: -548.99426 Entropy (-ST): -1.23508 Local: +16.17826 ------------------------- Free Energy: -617.02768 Zero Kelvin: -616.41013 Fermi Level: -4.58077 Total Charge: -0.000000 electrons Dipole Moment: [-25.9598553 -38.37445796 0.75537135] Forces in eV/Ang: 0 Ti -0.32975 0.45741 0.34085 1 Ti -0.06602 0.32659 -4.25829 2 O 0.01162 -0.13128 -1.11883 3 O 0.00390 -0.10225 3.82013 4 O -0.29439 -0.02052 -0.81580 5 O 0.35362 -0.00025 -0.86455 6 Ti -0.07954 0.03191 -0.15340 7 Ti 0.07331 -0.84360 4.60909 8 O 0.07048 0.35206 -2.24015 9 O -0.21768 0.04140 -0.01817 10 O -1.22463 0.22805 1.07472 11 O 1.35699 -0.18736 0.74006 12 Ti 0.30696 -0.26261 -0.82122 13 Ti 0.05711 -0.01458 -4.34297 14 O -0.01423 0.00626 -1.02749 15 O -0.01766 0.01487 3.95739 16 O -0.50837 0.01481 -0.85246 17 O 0.44740 -0.01654 -0.81169 18 Ti 0.09893 0.00728 0.24484 19 Ti 0.19010 -0.10089 5.33686 20 O -0.05122 0.31447 -3.22414 21 O -0.04798 -0.05425 -0.11174 22 O -0.62986 -0.11285 0.89511 23 O 0.48227 0.04658 0.96016 24 Ti -0.71611 -0.09237 0.91679 25 Ti -0.05557 0.25269 -3.94621 26 O 0.00797 0.03243 -1.17103 27 O 0.11098 0.00032 3.62740 28 O -0.23911 -0.00336 -0.84339 29 O 0.29578 0.00392 -0.89407 30 Ti -0.10863 -0.00857 -0.29609 31 Ti -0.19264 -0.47854 3.38098 32 O 0.05858 0.02362 -1.96118 33 O 0.02797 -0.04892 0.20660 34 O -1.41109 -0.08458 1.09670 35 O 2.07058 -0.14445 -0.36490 36 Ti 0.31390 0.04909 -0.83473 37 Ti 0.05385 -0.00940 -4.35321 38 O -0.00964 -0.00041 -1.02561 39 O -0.03026 -0.00144 3.97311 40 O -0.50619 0.01626 -0.86638 41 O 0.44340 0.00727 -0.81901 42 Ti 0.10499 -0.00597 0.29003 43 Ti 0.38069 -0.84025 4.71863 44 O -0.10711 0.01757 -2.66009 45 O 0.10363 -0.04626 -0.10759 46 O -1.05322 -0.23314 0.52668 47 O 0.82868 0.26566 1.07846 48 Ti -0.25922 -0.12802 -0.14033 49 Ti -0.06106 -0.39517 -4.02253 50 O 0.01507 0.12657 -1.08774 51 O -0.01154 0.09903 3.90240 52 O -0.25273 0.01687 -0.83819 53 O 0.30942 0.00372 -0.88915 54 Ti -0.06962 -0.03736 -0.15516 55 Ti -0.07709 0.37932 3.70723 56 O 0.07743 -0.31390 -2.13037 57 O 0.09690 0.00568 -0.14378 58 O -1.38554 0.08711 1.09237 59 O 1.68270 0.22989 -0.11020 60 Ti 0.27815 0.21695 -0.79616 61 Ti 0.05522 0.01617 -4.35240 62 O -0.01468 -0.00774 -1.02765 63 O -0.01872 -0.01432 3.94907 64 O -0.50609 -0.01343 -0.86553 65 O 0.44122 -0.00100 -0.81707 66 Ti 0.08915 -0.00308 0.24372 67 Ti 0.31758 0.96786 4.67811 68 O -0.05292 -0.31038 -3.22580 69 O -0.02954 0.02205 -0.18240 70 O -0.92443 0.28426 0.52907 71 O 0.82950 -0.27302 1.06114 72 Ti -0.48072 -0.08921 -0.71130 73 Ti -0.06623 -0.17141 -4.33074 74 O 0.01612 -0.03866 -1.05509 75 O 0.03570 -0.01624 3.99275 76 O -0.30136 0.00955 -0.80787 77 O 0.36909 -0.00953 -0.85931 78 Ti -0.06906 0.00604 -0.16608 79 Ti -0.16307 0.64820 4.77009 80 O 0.02346 0.02647 -2.72609 81 O 0.06676 0.00548 0.01589 82 O -1.22086 -0.23635 1.11057 83 O 1.12861 0.07936 0.82859 84 Ti 0.38810 -0.01038 -0.78434 85 Ti 0.05900 0.00888 -4.33899 86 O -0.00944 0.00141 -1.02792 87 O -0.03584 -0.00025 3.94443 88 O -0.50835 -0.01670 -0.85457 89 O 0.44632 0.00695 -0.81420 90 Ti 0.06791 0.00701 0.38496 91 Ti 0.12209 0.14609 5.36903 92 O -0.03093 -0.00315 -3.43160 93 O -0.00052 -0.05814 -0.13976 94 O -0.60795 0.03384 0.93901 95 O 0.49187 -0.02525 0.95311 96 Pt -0.10134 -0.01810 0.15583 97 Pt 0.23331 -0.19672 0.01841 98 Pt 0.01262 0.21054 -0.04520 99 Pt -0.03046 0.03356 0.10604 100 Pt 0.09596 -0.14360 -0.32895 101 Pt -0.06785 -0.06652 0.28802 102 Pt -0.42352 0.09497 0.20764 103 Pt 0.04687 0.16272 0.06133 104 Pt 0.11600 0.24313 -0.41490 105 Pt 0.00138 -0.07640 0.10814 106 Pt -0.13777 -0.18301 0.06810 107 Pt -0.12433 0.06165 -0.06617 108 Pt -0.14278 -0.02670 0.09576 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2464 0.0184 11.0238 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9011 0.0224 10.9259 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3856 2.9829 11.0295 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0281 2.9778 11.0692 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2075 5.9362 11.0314 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8999 5.9198 10.9242 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3010 8.9206 10.9366 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9035 8.9109 10.9253 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2710 -0.3335 13.9662 97 Pt -1.6053 3.0422 12.3631 98 Pt -0.3410 2.1744 14.4294 99 Pt -0.2957 4.7713 13.8251 100 Pt 1.4183 -0.0911 12.0642 101 Pt 1.9974 0.9297 14.4224 102 Pt 4.6532 1.0989 14.9963 103 Pt 1.5933 5.2106 12.1437 104 Pt 3.8456 2.3190 12.9236 105 Pt 1.0336 2.5966 12.0982 106 Pt 0.6813 3.8854 16.2894 107 Pt 2.8946 2.4867 16.2635 108 Pt 2.4614 4.0483 14.3062 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:11:16 -616.53156 3 5 iter: 2 11:11:35 -2.6 -616.57431 3 3 iter: 3 11:11:54 -2.8 -616.47357 3 2 iter: 4 11:12:13 -3.0 -616.43805 3 2 iter: 5 11:12:32 -3.0 -616.51011 3 3 iter: 6 11:12:51 -3.0 -616.46243 3 2 iter: 7 11:13:10 -3.2 -616.40083 3 3 iter: 8 11:13:29 -3.1 -616.43835 3 2 iter: 9 11:13:47 -3.6 -616.42473 3 2 iter: 10 11:14:06 -3.6 -616.43079 2 2 iter: 11 11:14:25 -3.8 -616.43783 2 2 iter: 12 11:14:43 -4.0 -616.43789 2 2 iter: 13 11:15:02 -4.1 -616.43885 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -270.27687 Potential: +187.55192 External: +0.00000 XC: -549.28496 Entropy (-ST): -1.24239 Local: +16.19225 ------------------------- Free Energy: -617.06005 Zero Kelvin: -616.43885 Fermi Level: -4.57775 Total Charge: 0.000000 electrons Dipole Moment: [-25.66210922 -38.74556992 0.76227542] Forces in eV/Ang: 0 Ti -0.32528 0.41767 0.38519 1 Ti -0.06582 0.32673 -4.24194 2 O 0.01039 -0.12116 -1.12110 3 O 0.01105 -0.09723 3.79639 4 O -0.29568 -0.02127 -0.81730 5 O 0.35489 0.00078 -0.86684 6 Ti -0.07851 0.02935 -0.14906 7 Ti 0.07692 -0.99161 4.58189 8 O 0.06974 0.36971 -2.26146 9 O -0.13206 0.06297 0.01832 10 O -1.21849 0.24308 1.07574 11 O 1.35768 -0.24372 0.69034 12 Ti 0.30142 -0.28399 -0.83100 13 Ti 0.05548 -0.01801 -4.34063 14 O -0.01391 0.00723 -1.02729 15 O -0.01656 0.01631 3.96038 16 O -0.50852 0.01779 -0.85221 17 O 0.44832 -0.01669 -0.81262 18 Ti 0.10019 0.00426 0.24466 19 Ti 0.19028 -0.20925 5.20496 20 O -0.04757 0.30766 -3.24305 21 O -0.04436 -0.00337 0.08217 22 O -0.64478 -0.11663 0.89781 23 O 0.48148 0.04678 0.95872 24 Ti -0.63320 -0.12895 0.97749 25 Ti -0.05431 0.20963 -3.95688 26 O 0.00892 0.03669 -1.16414 27 O 0.09782 0.00779 3.66810 28 O -0.24384 -0.00022 -0.84300 29 O 0.29867 0.00628 -0.89333 30 Ti -0.10619 -0.01018 -0.29402 31 Ti -0.17605 -0.41729 3.31535 32 O 0.05763 0.01381 -1.94977 33 O 0.05249 -0.05541 0.13831 34 O -1.42303 -0.08740 1.10791 35 O 2.02535 -0.07032 -0.35898 36 Ti 0.28861 0.06332 -0.84019 37 Ti 0.05226 -0.00882 -4.35346 38 O -0.00920 -0.00133 -1.02543 39 O -0.02888 -0.00263 3.97587 40 O -0.50578 0.01798 -0.86678 41 O 0.44438 0.00937 -0.82021 42 Ti 0.10193 -0.00533 0.29092 43 Ti 0.39452 -0.74522 4.63214 44 O -0.11983 0.01060 -2.63188 45 O -0.02232 -0.02075 -0.11104 46 O -1.01028 -0.23644 0.51374 47 O 0.86246 0.29025 1.10270 48 Ti -0.26845 -0.09785 -0.14768 49 Ti -0.06038 -0.37060 -4.04488 50 O 0.01408 0.11627 -1.08622 51 O -0.00941 0.09016 3.90466 52 O -0.25927 0.01512 -0.83760 53 O 0.31447 -0.00025 -0.88845 54 Ti -0.06776 -0.03475 -0.14537 55 Ti -0.06778 0.36397 3.65851 56 O 0.07572 -0.32000 -2.16776 57 O -0.08434 -0.10714 0.10048 58 O -1.36606 0.07305 1.08503 59 O 1.65007 0.18754 -0.04090 60 Ti 0.25808 0.23455 -0.79600 61 Ti 0.05435 0.01864 -4.35109 62 O -0.01455 -0.00884 -1.02793 63 O -0.01732 -0.01570 3.94775 64 O -0.50617 -0.01711 -0.86631 65 O 0.44156 -0.00240 -0.81787 66 Ti 0.08841 -0.00143 0.25290 67 Ti 0.33991 0.80745 4.57236 68 O -0.05022 -0.30865 -3.25913 69 O -0.03691 -0.00065 0.08893 70 O -0.87559 0.27919 0.54062 71 O 0.86451 -0.30504 1.08899 72 Ti -0.46539 -0.06650 -0.70992 73 Ti -0.06588 -0.15031 -4.32719 74 O 0.01678 -0.04397 -1.05576 75 O 0.03324 -0.02089 3.98130 76 O -0.30460 0.00855 -0.80896 77 O 0.37232 -0.00957 -0.86120 78 Ti -0.06884 0.00742 -0.16082 79 Ti -0.14668 0.78227 4.78271 80 O 0.02231 0.03388 -2.69807 81 O 0.03013 -0.03055 -0.13754 82 O -1.20240 -0.23134 1.10142 83 O 1.13029 0.07685 0.84228 84 Ti 0.38435 -0.02103 -0.78426 85 Ti 0.05760 0.00926 -4.33483 86 O -0.00885 0.00248 -1.02821 87 O -0.03563 0.00086 3.94156 88 O -0.50879 -0.01823 -0.85492 89 O 0.44706 0.00749 -0.81529 90 Ti 0.06960 0.00633 0.39425 91 Ti 0.11991 0.19250 5.16348 92 O -0.03043 -0.00187 -3.42860 93 O 0.00372 0.03814 -0.00997 94 O -0.59879 0.02124 0.93605 95 O 0.48317 -0.02913 0.94952 96 Pt -0.37590 -0.28992 -0.02829 97 Pt -0.18839 0.10926 -0.48400 98 Pt 0.14843 0.09912 0.57032 99 Pt 0.07370 0.00593 -0.02186 100 Pt -0.00935 -0.03780 0.13123 101 Pt 0.48379 0.01703 0.01730 102 Pt -0.25104 -0.02502 -0.04207 103 Pt 0.07402 0.19186 0.04461 104 Pt -0.09701 0.09899 -0.05640 105 Pt 0.08453 0.10179 -0.20175 106 Pt -0.18599 -0.08661 -0.03685 107 Pt -0.22694 0.14139 0.16694 108 Pt -0.17159 -0.00911 0.03542 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2491 0.0191 11.0256 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9021 0.0239 10.9291 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3867 2.9820 11.0294 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0098 2.9786 11.0700 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2044 5.9352 11.0350 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8993 5.9197 10.9286 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.2989 8.9197 10.9343 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9041 8.9130 10.9271 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.2781 -0.3421 13.9569 97 Pt -1.6215 3.0609 12.3574 98 Pt -0.3339 2.1635 14.4391 99 Pt -0.2949 4.7643 13.8143 100 Pt 1.4187 -0.0900 12.0716 101 Pt 2.0168 0.9375 14.4037 102 Pt 4.6744 1.1008 14.9865 103 Pt 1.5915 5.2146 12.1400 104 Pt 3.8424 2.3169 12.9267 105 Pt 1.0208 2.6064 12.0851 106 Pt 0.6846 3.8918 16.2757 107 Pt 2.9016 2.4888 16.2595 108 Pt 2.4631 4.0523 14.3000 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:16:03 -616.51986 3 5 iter: 2 11:16:22 -3.0 -616.44646 3 2 iter: 3 11:16:41 -3.2 -616.45306 3 2 iter: 4 11:17:00 -3.4 -616.45703 2 2 iter: 5 11:17:19 -3.5 -616.44410 3 2 iter: 6 11:17:38 -3.5 -616.44917 2 2 iter: 7 11:17:57 -3.7 -616.45429 2 2 iter: 8 11:18:15 -3.8 -616.44685 3 2 iter: 9 11:18:34 -3.9 -616.45230 2 2 iter: 10 11:18:53 -4.2 -616.45048 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.34932 Potential: +188.46881 External: +0.00000 XC: -549.13420 Entropy (-ST): -1.23773 Local: +16.18310 ------------------------- Free Energy: -617.06935 Zero Kelvin: -616.45048 Fermi Level: -4.57997 Total Charge: -0.000000 electrons Dipole Moment: [-25.73512039 -38.59131141 0.75934553] Forces in eV/Ang: 0 Ti -0.32631 0.43363 0.36973 1 Ti -0.06585 0.32701 -4.24719 2 O 0.01082 -0.12473 -1.12058 3 O 0.00837 -0.09912 3.80685 4 O -0.29520 -0.02097 -0.81669 5 O 0.35443 0.00046 -0.86603 6 Ti -0.07896 0.03040 -0.15042 7 Ti 0.07520 -0.94043 4.58930 8 O 0.06966 0.36321 -2.25239 9 O -0.15781 0.05660 0.00453 10 O -1.22073 0.23754 1.07585 11 O 1.35791 -0.22365 0.70623 12 Ti 0.30332 -0.27598 -0.82884 13 Ti 0.05605 -0.01689 -4.34182 14 O -0.01402 0.00689 -1.02746 15 O -0.01688 0.01579 3.96037 16 O -0.50830 0.01680 -0.85222 17 O 0.44788 -0.01664 -0.81217 18 Ti 0.10011 0.00546 0.24503 19 Ti 0.18980 -0.16823 5.24979 20 O -0.04946 0.30989 -3.23629 21 O -0.04611 -0.02263 0.01295 22 O -0.63936 -0.11566 0.89706 23 O 0.48159 0.04659 0.95967 24 Ti -0.66219 -0.11657 0.95603 25 Ti -0.05482 0.22321 -3.95365 26 O 0.00859 0.03516 -1.16638 27 O 0.10177 0.00503 3.65472 28 O -0.24209 -0.00124 -0.84294 29 O 0.29748 0.00553 -0.89343 30 Ti -0.10755 -0.00972 -0.29438 31 Ti -0.18328 -0.43809 3.33422 32 O 0.05796 0.01755 -1.95193 33 O 0.04196 -0.05543 0.16113 34 O -1.41889 -0.08685 1.10422 35 O 2.04193 -0.09829 -0.35987 36 Ti 0.29911 0.05799 -0.83982 37 Ti 0.05282 -0.00890 -4.35375 38 O -0.00932 -0.00105 -1.02560 39 O -0.02930 -0.00227 3.97622 40 O -0.50575 0.01734 -0.86663 41 O 0.44396 0.00857 -0.81974 42 Ti 0.10328 -0.00562 0.29170 43 Ti 0.39049 -0.77818 4.65870 44 O -0.11484 0.01318 -2.64233 45 O 0.03251 -0.01955 -0.13714 46 O -1.02479 -0.23448 0.51914 47 O 0.85026 0.28136 1.09441 48 Ti -0.26557 -0.10828 -0.14668 49 Ti -0.06071 -0.37842 -4.03764 50 O 0.01446 0.11986 -1.08671 51 O -0.01011 0.09341 3.90524 52 O -0.25688 0.01568 -0.83760 53 O 0.31250 0.00110 -0.88849 54 Ti -0.06869 -0.03574 -0.14834 55 Ti -0.06995 0.36871 3.67220 56 O 0.07608 -0.31804 -2.15275 57 O -0.02951 -0.06848 0.01467 58 O -1.37280 0.07878 1.08782 59 O 1.66159 0.20232 -0.06481 60 Ti 0.26502 0.22783 -0.79763 61 Ti 0.05464 0.01785 -4.35191 62 O -0.01458 -0.00844 -1.02797 63 O -0.01770 -0.01523 3.94950 64 O -0.50594 -0.01579 -0.86598 65 O 0.44136 -0.00191 -0.81750 66 Ti 0.08906 -0.00223 0.24998 67 Ti 0.33481 0.86718 4.60580 68 O -0.05184 -0.30870 -3.24718 69 O -0.03426 0.01088 -0.00469 70 O -0.89319 0.27982 0.53862 71 O 0.85245 -0.29329 1.07942 72 Ti -0.47067 -0.07463 -0.71215 73 Ti -0.06605 -0.15716 -4.32810 74 O 0.01655 -0.04204 -1.05554 75 O 0.03407 -0.01930 3.98628 76 O -0.30340 0.00894 -0.80847 77 O 0.37111 -0.00955 -0.86047 78 Ti -0.06900 0.00675 -0.16264 79 Ti -0.15161 0.73394 4.77605 80 O 0.02287 0.03122 -2.70672 81 O 0.04375 -0.02032 -0.08690 82 O -1.20901 -0.23314 1.10508 83 O 1.12969 0.07717 0.83834 84 Ti 0.38521 -0.01693 -0.78592 85 Ti 0.05802 0.00904 -4.33665 86 O -0.00905 0.00218 -1.02819 87 O -0.03567 0.00052 3.94389 88 O -0.50842 -0.01775 -0.85468 89 O 0.44667 0.00744 -0.81477 90 Ti 0.06919 0.00648 0.39108 91 Ti 0.12058 0.17698 5.23631 92 O -0.03048 -0.00230 -3.42949 93 O 0.00431 0.00916 -0.05347 94 O -0.60197 0.02576 0.93753 95 O 0.48622 -0.02767 0.95130 96 Pt -0.25656 -0.16422 0.06600 97 Pt 0.00327 -0.03071 -0.23046 98 Pt 0.07540 0.13418 0.27173 99 Pt 0.01136 0.02481 0.03557 100 Pt 0.03924 -0.06778 -0.03889 101 Pt 0.24565 -0.03409 0.12746 102 Pt -0.33426 0.03098 0.07596 103 Pt 0.07240 0.19904 0.05376 104 Pt -0.03324 0.15012 -0.19811 105 Pt 0.03256 -0.00209 -0.06490 106 Pt -0.17294 -0.12928 0.02342 107 Pt -0.17839 0.09293 0.06605 108 Pt -0.15013 -0.01322 0.05984 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2112 0.0222 11.0231 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8936 0.0173 10.9262 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3903 2.9863 11.0322 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0153 2.9722 11.0552 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2181 5.9352 11.0327 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8927 5.9195 10.9220 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3097 8.9241 10.9283 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9038 8.9103 10.9221 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3195 -0.3361 13.9718 97 Pt -1.6153 3.0089 12.3411 98 Pt -0.3159 2.1770 14.4580 99 Pt -0.2956 4.7561 13.8086 100 Pt 1.4020 -0.1082 12.0849 101 Pt 2.0158 0.9200 14.4266 102 Pt 4.6092 1.1115 15.0128 103 Pt 1.6119 5.2399 12.1656 104 Pt 3.8421 2.3280 12.9064 105 Pt 1.0115 2.5786 12.0715 106 Pt 0.6511 3.8899 16.2843 107 Pt 2.8713 2.5022 16.2876 108 Pt 2.4445 4.0413 14.2983 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:19:54 -616.53442 3 5 iter: 2 11:20:13 -2.9 -616.50598 3 2 iter: 3 11:20:31 -3.0 -616.50610 3 2 iter: 4 11:20:50 -3.1 -616.49865 3 2 iter: 5 11:21:09 -3.2 -616.50594 3 2 iter: 6 11:21:28 -3.3 -616.49887 2 2 iter: 7 11:21:47 -3.4 -616.49577 2 2 iter: 8 11:22:06 -3.6 -616.49615 2 2 iter: 9 11:22:24 -3.8 -616.49056 2 2 iter: 10 11:22:43 -3.9 -616.49144 2 1 iter: 11 11:23:02 -4.0 -616.49594 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -275.61914 Potential: +192.40739 External: +0.00000 XC: -548.85552 Entropy (-ST): -1.22834 Local: +16.18551 ------------------------- Free Energy: -617.11011 Zero Kelvin: -616.49594 Fermi Level: -4.58302 Total Charge: -0.000000 electrons Dipole Moment: [-25.74244833 -37.22122826 0.76003154] Forces in eV/Ang: 0 Ti -0.31285 0.43080 0.36554 1 Ti -0.06776 0.33112 -4.24590 2 O 0.01133 -0.12614 -1.12061 3 O 0.00580 -0.09952 3.80504 4 O -0.29481 -0.02218 -0.81673 5 O 0.35616 0.00130 -0.86787 6 Ti -0.07690 0.03193 -0.14521 7 Ti 0.06214 -0.84377 4.49338 8 O 0.08409 0.35967 -2.25416 9 O 0.01086 0.01663 0.01848 10 O -1.23034 0.27344 1.08663 11 O 1.33552 -0.25561 0.69480 12 Ti 0.32808 -0.28774 -0.83628 13 Ti 0.05854 -0.01835 -4.34121 14 O -0.01441 0.00761 -1.02674 15 O -0.01792 0.01647 3.96180 16 O -0.50993 0.01780 -0.85407 17 O 0.44731 -0.01786 -0.81321 18 Ti 0.10022 0.00096 0.25908 19 Ti 0.18381 -0.19198 5.15321 20 O -0.04720 0.31414 -3.24161 21 O -0.01798 0.07315 0.06744 22 O -0.63742 -0.12381 0.89909 23 O 0.45962 0.03951 0.95097 24 Ti -0.68668 -0.06142 0.95057 25 Ti -0.05558 0.22546 -3.95013 26 O 0.00873 0.03727 -1.16746 27 O 0.10442 0.00044 3.65224 28 O -0.24129 -0.00096 -0.84398 29 O 0.29801 0.00726 -0.89488 30 Ti -0.10888 -0.01340 -0.28873 31 Ti -0.19080 -0.41551 3.31487 32 O 0.05213 0.02248 -1.94283 33 O 0.03272 -0.00929 -0.05803 34 O -1.44413 -0.10850 1.12713 35 O 2.04999 -0.11031 -0.36409 36 Ti 0.30629 0.07671 -0.84010 37 Ti 0.05350 -0.00949 -4.35390 38 O -0.00959 -0.00060 -1.02529 39 O -0.03014 -0.00257 3.97704 40 O -0.50663 0.01911 -0.86781 41 O 0.44420 0.00942 -0.82098 42 Ti 0.10274 -0.00616 0.29593 43 Ti 0.37876 -0.91060 4.53634 44 O -0.11691 0.01184 -2.66863 45 O -0.03946 0.01099 0.05773 46 O -1.03969 -0.27535 0.49113 47 O 0.84141 0.28380 1.09015 48 Ti -0.26848 -0.16647 -0.16986 49 Ti -0.06147 -0.38690 -4.03723 50 O 0.01508 0.12027 -1.08534 51 O -0.01223 0.09615 3.90453 52 O -0.25633 0.01944 -0.83904 53 O 0.31340 -0.00022 -0.88935 54 Ti -0.06947 -0.03708 -0.15087 55 Ti -0.09852 0.33988 3.65140 56 O 0.07360 -0.30168 -2.14432 57 O -0.10679 -0.04994 0.10197 58 O -1.35328 0.07291 1.07596 59 O 1.65293 0.21380 -0.02957 60 Ti 0.26350 0.22949 -0.79349 61 Ti 0.05674 0.01922 -4.35154 62 O -0.01529 -0.00935 -1.02804 63 O -0.01794 -0.01570 3.94802 64 O -0.50712 -0.01750 -0.86677 65 O 0.44039 -0.00092 -0.81675 66 Ti 0.08891 0.00103 0.26381 67 Ti 0.33325 0.85912 4.47663 68 O -0.04804 -0.31480 -3.26285 69 O -0.01207 -0.00528 0.13284 70 O -0.88808 0.30716 0.53014 71 O 0.84373 -0.30584 1.07721 72 Ti -0.48343 -0.04192 -0.71784 73 Ti -0.06888 -0.15372 -4.33181 74 O 0.01668 -0.04427 -1.05568 75 O 0.03492 -0.02270 3.98783 76 O -0.30338 0.00675 -0.80913 77 O 0.37337 -0.01109 -0.86186 78 Ti -0.06919 0.00985 -0.15886 79 Ti -0.11991 0.70471 4.70926 80 O 0.01624 0.02478 -2.72201 81 O -0.01162 -0.07767 0.06849 82 O -1.20286 -0.23423 1.09073 83 O 1.16120 0.07220 0.86579 84 Ti 0.39807 -0.02479 -0.78488 85 Ti 0.06134 0.01011 -4.33536 86 O -0.00947 0.00173 -1.02799 87 O -0.03698 0.00054 3.94272 88 O -0.51038 -0.01982 -0.85651 89 O 0.44537 0.00698 -0.81430 90 Ti 0.06825 0.00691 0.40780 91 Ti 0.11171 0.18222 5.10683 92 O -0.02900 -0.01108 -3.44751 93 O -0.00260 0.02852 0.06573 94 O -0.59971 0.02286 0.94150 95 O 0.47013 -0.02280 0.94397 96 Pt 0.00645 -0.01362 -0.04989 97 Pt 0.10162 0.11902 -0.01112 98 Pt -0.03362 -0.05115 0.11624 99 Pt -0.06245 -0.00127 -0.11955 100 Pt -0.12127 -0.01921 0.16232 101 Pt -0.02574 0.00223 0.01802 102 Pt 0.05239 -0.06317 -0.16068 103 Pt -0.02218 -0.04718 -0.13479 104 Pt -0.05525 0.02501 0.31275 105 Pt 0.18591 0.32180 0.10546 106 Pt -0.10158 -0.01882 0.03355 107 Pt -0.33094 0.17664 0.01914 108 Pt -0.11808 -0.17314 0.19895 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2092 0.0252 11.0259 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8909 0.0214 10.9294 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3884 2.9845 11.0342 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0120 2.9716 11.0527 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9323 11.0343 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8913 5.9196 10.9261 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3110 8.9191 10.9356 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9036 8.9113 10.9221 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3193 -0.3313 13.9721 97 Pt -1.6176 2.9914 12.3522 98 Pt -0.3282 2.1789 14.4600 99 Pt -0.3073 4.7592 13.8000 100 Pt 1.4023 -0.1075 12.0982 101 Pt 2.0050 0.9256 14.4322 102 Pt 4.5847 1.1124 15.0180 103 Pt 1.6070 5.2412 12.1655 104 Pt 3.8288 2.3451 12.9193 105 Pt 1.0116 2.5977 12.0715 106 Pt 0.6149 3.8789 16.2928 107 Pt 2.8243 2.5102 16.3089 108 Pt 2.4233 4.0370 14.3210 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:24:03 -616.50567 3 5 iter: 2 11:24:22 -2.6 -616.79902 4 4 iter: 3 11:24:41 -2.7 -616.60991 3 3 iter: 4 11:25:00 -3.1 -616.52303 3 2 iter: 5 11:25:19 -3.3 -616.50911 2 2 iter: 6 11:25:38 -3.4 -616.52842 3 2 iter: 7 11:25:57 -3.5 -616.54318 3 2 iter: 8 11:26:15 -3.5 -616.52591 3 2 iter: 9 11:26:34 -3.9 -616.52820 2 2 iter: 10 11:26:53 -4.0 -616.52704 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.41450 Potential: +191.26743 External: +0.00000 XC: -548.95974 Entropy (-ST): -1.22187 Local: +16.19071 ------------------------- Free Energy: -617.13798 Zero Kelvin: -616.52704 Fermi Level: -4.58136 Total Charge: -0.000000 electrons Dipole Moment: [-25.95298013 -37.81172864 0.76225804] Forces in eV/Ang: 0 Ti -0.28716 0.44549 0.36506 1 Ti -0.06825 0.32683 -4.24971 2 O 0.01169 -0.12799 -1.11903 3 O 0.00292 -0.10054 3.80995 4 O -0.29485 -0.02259 -0.81589 5 O 0.35690 0.00045 -0.86759 6 Ti -0.07715 0.03472 -0.15248 7 Ti 0.05127 -0.89756 4.64606 8 O 0.08590 0.35597 -2.25014 9 O -0.01409 -0.02593 -0.01695 10 O -1.23893 0.27064 1.08996 11 O 1.34074 -0.24590 0.71145 12 Ti 0.33150 -0.27445 -0.83498 13 Ti 0.05943 -0.01748 -4.34244 14 O -0.01460 0.00684 -1.02675 15 O -0.01853 0.01556 3.96197 16 O -0.51010 0.01664 -0.85417 17 O 0.44689 -0.01836 -0.81223 18 Ti 0.10009 0.00306 0.26257 19 Ti 0.17823 -0.11780 5.19807 20 O -0.04570 0.30633 -3.23426 21 O -0.00656 0.01363 -0.00111 22 O -0.64520 -0.11769 0.90495 23 O 0.46131 0.03904 0.95116 24 Ti -0.66544 -0.05814 0.93491 25 Ti -0.05610 0.23608 -3.95003 26 O 0.00826 0.03457 -1.16751 27 O 0.10517 -0.00065 3.64619 28 O -0.24126 -0.00377 -0.84393 29 O 0.29899 0.00558 -0.89519 30 Ti -0.10967 -0.01128 -0.28593 31 Ti -0.20649 -0.42414 3.34384 32 O 0.05303 0.02776 -1.93860 33 O 0.02483 0.01179 -0.06679 34 O -1.44180 -0.10731 1.12827 35 O 2.03223 -0.13391 -0.34447 36 Ti 0.31410 0.06848 -0.84119 37 Ti 0.05459 -0.00835 -4.35422 38 O -0.00962 -0.00102 -1.02530 39 O -0.03079 -0.00249 3.97676 40 O -0.50734 0.01766 -0.86829 41 O 0.44421 0.00773 -0.82042 42 Ti 0.10274 -0.00597 0.30223 43 Ti 0.37008 -0.91720 4.53741 44 O -0.11598 0.01362 -2.68800 45 O 0.04701 0.03145 0.13554 46 O -1.03436 -0.27898 0.50031 47 O 0.82586 0.28263 1.08352 48 Ti -0.25057 -0.17840 -0.15748 49 Ti -0.06073 -0.38674 -4.03161 50 O 0.01515 0.12236 -1.08542 51 O -0.01412 0.09740 3.89978 52 O -0.25601 0.01956 -0.83972 53 O 0.31297 0.00153 -0.88985 54 Ti -0.06989 -0.03986 -0.14923 55 Ti -0.10637 0.32443 3.64807 56 O 0.07756 -0.30869 -2.14792 57 O -0.03940 -0.01329 0.06337 58 O -1.36315 0.07634 1.08441 59 O 1.65019 0.21399 -0.05270 60 Ti 0.26851 0.22733 -0.79439 61 Ti 0.05673 0.01836 -4.35136 62 O -0.01531 -0.00839 -1.02790 63 O -0.01805 -0.01520 3.94819 64 O -0.50729 -0.01554 -0.86709 65 O 0.44086 -0.00114 -0.81699 66 Ti 0.08899 -0.00169 0.26292 67 Ti 0.33479 0.88875 4.52198 68 O -0.04677 -0.30655 -3.24901 69 O -0.00360 -0.00257 0.04284 70 O -0.89452 0.30079 0.54684 71 O 0.83546 -0.30097 1.07433 72 Ti -0.47781 -0.05551 -0.71861 73 Ti -0.06840 -0.16041 -4.32988 74 O 0.01642 -0.04149 -1.05481 75 O 0.03485 -0.02049 3.98931 76 O -0.30315 0.00929 -0.80894 77 O 0.37280 -0.00982 -0.86146 78 Ti -0.06999 0.00765 -0.17046 79 Ti -0.12844 0.72329 4.77789 80 O 0.01671 0.02377 -2.69964 81 O -0.02409 -0.00343 -0.10124 82 O -1.20178 -0.24042 1.09336 83 O 1.15115 0.08309 0.85841 84 Ti 0.39963 -0.02768 -0.78379 85 Ti 0.06130 0.00886 -4.33631 86 O -0.00951 0.00200 -1.02785 87 O -0.03732 0.00089 3.94364 88 O -0.51006 -0.01893 -0.85612 89 O 0.44547 0.00935 -0.81371 90 Ti 0.06799 0.00712 0.40179 91 Ti 0.11047 0.13492 5.15146 92 O -0.02844 -0.00791 -3.45187 93 O -0.00098 0.02592 0.07396 94 O -0.60613 0.02826 0.94320 95 O 0.47036 -0.02106 0.94391 96 Pt -0.13491 -0.08810 0.02768 97 Pt -0.06086 0.10864 -0.21742 98 Pt -0.02540 -0.05762 0.17582 99 Pt -0.01778 0.02856 -0.03082 100 Pt -0.02346 0.07271 -0.06626 101 Pt 0.00290 0.01439 0.06719 102 Pt -0.08033 0.08811 0.02514 103 Pt 0.00614 -0.01583 0.01423 104 Pt -0.04564 0.01632 0.23637 105 Pt 0.17523 0.08195 0.06300 106 Pt -0.19820 0.10440 0.05389 107 Pt 0.03393 -0.13875 -0.00187 108 Pt -0.18862 0.06759 -0.03541 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2088 0.0262 11.0264 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8852 0.0280 10.9308 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3915 2.9771 11.0423 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0303 2.9744 11.0642 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1898 5.9293 11.0404 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8884 5.9190 10.9299 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3104 8.9144 10.9308 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9031 8.9142 10.9266 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3245 -0.3342 13.9748 97 Pt -1.6128 2.9879 12.3495 98 Pt -0.3467 2.1741 14.4822 99 Pt -0.3200 4.7625 13.7897 100 Pt 1.3989 -0.0852 12.0971 101 Pt 1.9879 0.9332 14.4503 102 Pt 4.5481 1.1168 15.0332 103 Pt 1.6013 5.2437 12.1635 104 Pt 3.8096 2.3753 12.9478 105 Pt 1.0117 2.6246 12.0892 106 Pt 0.5459 3.8656 16.3171 107 Pt 2.7760 2.5084 16.3289 108 Pt 2.3746 4.0558 14.3520 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:27:53 -616.52392 3 5 iter: 2 11:28:13 -2.7 -616.71772 3 4 iter: 3 11:28:32 -2.8 -616.60838 3 2 iter: 4 11:28:51 -3.1 -616.53826 3 2 iter: 5 11:29:09 -3.1 -616.55437 3 2 iter: 6 11:29:28 -3.4 -616.56697 3 2 iter: 7 11:29:47 -3.4 -616.55881 3 2 iter: 8 11:30:06 -3.6 -616.55357 2 2 iter: 9 11:30:25 -3.8 -616.55694 2 2 iter: 10 11:30:43 -4.0 -616.55520 2 2 iter: 11 11:31:02 -4.1 -616.55540 2 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.46858 Potential: +190.37827 External: +0.00000 XC: -549.05114 Entropy (-ST): -1.22851 Local: +16.20030 ------------------------- Free Energy: -617.16966 Zero Kelvin: -616.55540 Fermi Level: -4.57404 Total Charge: -0.000000 electrons Dipole Moment: [-26.80277172 -39.94862932 0.77860369] Forces in eV/Ang: 0 Ti -0.25666 0.44132 0.37450 1 Ti -0.06514 0.32504 -4.24678 2 O 0.01122 -0.12675 -1.11965 3 O 0.00073 -0.09967 3.80462 4 O -0.29449 -0.02260 -0.81591 5 O 0.35434 -0.00141 -0.86605 6 Ti -0.07912 0.03602 -0.14989 7 Ti 0.03648 -0.83107 4.63343 8 O 0.08743 0.32702 -2.24638 9 O -0.03809 -0.04489 -0.02156 10 O -1.24381 0.26793 1.09449 11 O 1.34192 -0.25427 0.70298 12 Ti 0.31761 -0.26673 -0.83391 13 Ti 0.05650 -0.01672 -4.34226 14 O -0.01433 0.00675 -1.02709 15 O -0.01772 0.01538 3.96056 16 O -0.50943 0.01513 -0.85225 17 O 0.44876 -0.01868 -0.81180 18 Ti 0.10194 0.00652 0.24749 19 Ti 0.17393 -0.10449 5.26775 20 O -0.04343 0.30872 -3.22160 21 O 0.00948 -0.07716 -0.02005 22 O -0.66970 -0.10869 0.91145 23 O 0.47015 0.03583 0.94954 24 Ti -0.61470 -0.09295 0.96681 25 Ti -0.05413 0.23289 -3.95008 26 O 0.00796 0.03349 -1.16748 27 O 0.10227 0.00340 3.64909 28 O -0.24115 -0.00540 -0.84418 29 O 0.29765 0.00505 -0.89429 30 Ti -0.11101 -0.00976 -0.29090 31 Ti -0.22124 -0.37262 3.40376 32 O 0.05794 0.03546 -1.92100 33 O 0.02885 0.08128 -0.13754 34 O -1.42076 -0.10576 1.12277 35 O 1.98968 -0.11296 -0.33891 36 Ti 0.30296 0.04649 -0.84727 37 Ti 0.05320 -0.00914 -4.35429 38 O -0.00929 -0.00098 -1.02513 39 O -0.03045 -0.00162 3.97660 40 O -0.50773 0.01721 -0.86751 41 O 0.44559 0.00717 -0.81971 42 Ti 0.10329 -0.00614 0.29479 43 Ti 0.37682 -0.84608 4.56761 44 O -0.11961 0.01653 -2.64449 45 O -0.14104 0.01614 -0.09984 46 O -1.03299 -0.27748 0.50146 47 O 0.83788 0.30764 1.08984 48 Ti -0.23915 -0.16744 -0.12977 49 Ti -0.05815 -0.37879 -4.03063 50 O 0.01413 0.12180 -1.08705 51 O -0.01333 0.09587 3.89244 52 O -0.25536 0.01908 -0.83945 53 O 0.31086 0.00287 -0.88863 54 Ti -0.07073 -0.04054 -0.15591 55 Ti -0.10536 0.23464 3.75120 56 O 0.08287 -0.29624 -2.13049 57 O 0.16611 0.03656 -0.08165 58 O -1.38256 0.08706 1.09933 59 O 1.64925 0.19611 -0.06305 60 Ti 0.27000 0.23619 -0.80061 61 Ti 0.05466 0.01756 -4.35244 62 O -0.01488 -0.00793 -1.02776 63 O -0.01744 -0.01553 3.95015 64 O -0.50711 -0.01407 -0.86626 65 O 0.44254 -0.00130 -0.81698 66 Ti 0.09053 -0.00478 0.24271 67 Ti 0.34411 0.89201 4.58445 68 O -0.04444 -0.30628 -3.22447 69 O 0.00438 0.00627 -0.03757 70 O -0.90474 0.30978 0.53849 71 O 0.85668 -0.31443 1.08536 72 Ti -0.44919 -0.05440 -0.71800 73 Ti -0.06506 -0.16394 -4.32605 74 O 0.01622 -0.04036 -1.05542 75 O 0.03190 -0.02025 3.98600 76 O -0.30238 0.00981 -0.80858 77 O 0.36945 -0.00785 -0.85980 78 Ti -0.07183 0.00660 -0.17451 79 Ti -0.15561 0.62655 4.75136 80 O 0.01777 0.01712 -2.71166 81 O -0.01549 0.05656 0.00868 82 O -1.20928 -0.25765 1.10346 83 O 1.13649 0.09184 0.84083 84 Ti 0.39767 -0.02229 -0.78600 85 Ti 0.05796 0.00956 -4.33767 86 O -0.00887 0.00168 -1.02815 87 O -0.03707 0.00060 3.94416 88 O -0.50881 -0.01825 -0.85360 89 O 0.44732 0.00984 -0.81306 90 Ti 0.06981 0.00810 0.38223 91 Ti 0.11161 0.15310 5.25004 92 O -0.02865 -0.00360 -3.42394 93 O 0.01297 -0.00478 -0.03623 94 O -0.62856 0.02687 0.94644 95 O 0.48065 -0.01958 0.94478 96 Pt -0.07724 -0.02772 -0.06147 97 Pt 0.06937 0.07230 -0.02871 98 Pt -0.10575 -0.05959 0.00914 99 Pt -0.07291 0.01445 0.03988 100 Pt -0.05989 0.09549 0.04094 101 Pt -0.17236 -0.06740 -0.08434 102 Pt 0.03404 0.13090 0.10898 103 Pt -0.09573 0.04131 0.09780 104 Pt -0.12529 0.05434 0.13978 105 Pt 0.16460 -0.12997 -0.02539 106 Pt 0.01747 0.08293 0.02654 107 Pt -0.03218 0.02207 0.06172 108 Pt -0.13513 0.02822 0.01270 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1944 0.0245 11.0290 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8783 0.0255 10.9351 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3916 2.9740 11.0449 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0277 2.9793 11.0699 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1900 5.9285 11.0440 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8849 5.9196 10.9319 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3103 8.9133 10.9257 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9041 8.9181 10.9276 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3615 -0.3315 13.9721 97 Pt -1.6149 2.9708 12.3488 98 Pt -0.3942 2.1802 14.4755 99 Pt -0.3613 4.7754 13.7675 100 Pt 1.3795 -0.0686 12.1079 101 Pt 1.9398 0.9446 14.4464 102 Pt 4.4878 1.1527 15.0835 103 Pt 1.5847 5.2732 12.1743 104 Pt 3.7677 2.4305 12.9961 105 Pt 1.0057 2.6571 12.0779 106 Pt 0.4229 3.8556 16.3385 107 Pt 2.6705 2.5154 16.3689 108 Pt 2.2709 4.0742 14.3968 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | Pt O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:32:03 -616.63021 3 5 iter: 2 11:32:22 -2.9 -616.61999 3 2 iter: 3 11:32:40 -3.1 -616.60057 3 2 iter: 4 11:32:59 -3.2 -616.60261 3 2 iter: 5 11:33:18 -3.3 -616.59806 2 2 iter: 6 11:33:37 -3.4 -616.59426 2 2 iter: 7 11:33:56 -3.5 -616.59710 2 2 iter: 8 11:34:14 -3.8 -616.59066 3 2 iter: 9 11:34:33 -3.9 -616.59519 2 1 iter: 10 11:34:51 -4.0 -616.59775 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.94779 Potential: +190.73193 External: +0.00000 XC: -548.95780 Entropy (-ST): -1.21913 Local: +16.18548 ------------------------- Free Energy: -617.20731 Zero Kelvin: -616.59775 Fermi Level: -4.57069 Total Charge: -0.000000 electrons Dipole Moment: [-26.53576769 -40.53039479 0.79732618] Forces in eV/Ang: 0 Ti -0.23228 0.43573 0.34310 1 Ti -0.06372 0.32349 -4.24964 2 O 0.01138 -0.12968 -1.12041 3 O -0.00526 -0.09928 3.81256 4 O -0.29334 -0.02206 -0.81617 5 O 0.35215 0.00046 -0.86523 6 Ti -0.08062 0.03783 -0.14433 7 Ti 0.01951 -0.72145 4.62533 8 O 0.09534 0.30665 -2.23520 9 O -0.07341 -0.02630 -0.03933 10 O -1.24622 0.27616 1.10209 11 O 1.31972 -0.24256 0.71650 12 Ti 0.31542 -0.27091 -0.83491 13 Ti 0.05557 -0.01745 -4.34167 14 O -0.01410 0.00757 -1.02708 15 O -0.01764 0.01624 3.96118 16 O -0.50918 0.01686 -0.85193 17 O 0.45018 -0.01782 -0.81259 18 Ti 0.10292 0.00460 0.23884 19 Ti 0.16810 -0.08401 5.28220 20 O -0.04239 0.31988 -3.20822 21 O 0.03962 -0.00529 -0.11280 22 O -0.66895 -0.10050 0.91338 23 O 0.45709 0.03186 0.94239 24 Ti -0.58211 -0.06358 0.91958 25 Ti -0.05200 0.24743 -3.94557 26 O 0.00718 0.03028 -1.17082 27 O 0.10459 0.00041 3.63747 28 O -0.23882 -0.00787 -0.84513 29 O 0.29376 0.00568 -0.89382 30 Ti -0.11386 -0.00919 -0.28882 31 Ti -0.24402 -0.38526 3.52378 32 O 0.06037 0.04108 -1.92854 33 O 0.02741 0.06954 0.01856 34 O -1.41344 -0.10979 1.12915 35 O 1.96529 -0.13270 -0.34259 36 Ti 0.29801 0.04311 -0.85548 37 Ti 0.05164 -0.01098 -4.35532 38 O -0.00908 -0.00068 -1.02498 39 O -0.03029 -0.00141 3.97924 40 O -0.50700 0.01828 -0.86667 41 O 0.44703 0.00618 -0.81943 42 Ti 0.10495 -0.00585 0.28230 43 Ti 0.37474 -0.89583 4.66789 44 O -0.11789 0.01525 -2.62755 45 O -0.16327 -0.04062 -0.22929 46 O -1.06717 -0.28380 0.51714 47 O 0.84506 0.31531 1.08893 48 Ti -0.20416 -0.19401 -0.07949 49 Ti -0.05505 -0.37939 -4.01862 50 O 0.01364 0.12507 -1.09032 51 O -0.01480 0.09760 3.88124 52 O -0.25165 0.02001 -0.84023 53 O 0.30571 0.00210 -0.88808 54 Ti -0.07350 -0.04059 -0.15518 55 Ti -0.12930 0.24017 3.82833 56 O 0.08382 -0.28330 -2.12847 57 O 0.11092 0.01592 -0.10124 58 O -1.38097 0.08601 1.10177 59 O 1.66886 0.20584 -0.08718 60 Ti 0.26925 0.24030 -0.80360 61 Ti 0.05299 0.01842 -4.35391 62 O -0.01464 -0.00854 -1.02796 63 O -0.01719 -0.01614 3.95216 64 O -0.50655 -0.01471 -0.86521 65 O 0.44404 -0.00100 -0.81657 66 Ti 0.09225 -0.00300 0.23528 67 Ti 0.34568 0.92190 4.61516 68 O -0.04337 -0.30822 -3.21316 69 O 0.01961 0.00739 -0.07719 70 O -0.92806 0.30616 0.54526 71 O 0.85661 -0.31692 1.08313 72 Ti -0.44407 -0.05524 -0.72300 73 Ti -0.06355 -0.17738 -4.32224 74 O 0.01569 -0.03673 -1.05652 75 O 0.03134 -0.01842 3.98870 76 O -0.30049 0.00968 -0.80996 77 O 0.36584 -0.00863 -0.85957 78 Ti -0.07373 0.00595 -0.16674 79 Ti -0.16401 0.54527 4.72753 80 O 0.01500 0.01111 -2.74100 81 O -0.00562 0.06809 0.14366 82 O -1.20593 -0.26232 1.10282 83 O 1.13669 0.09988 0.83519 84 Ti 0.40137 -0.01915 -0.78686 85 Ti 0.05726 0.01105 -4.33796 86 O -0.00861 0.00128 -1.02858 87 O -0.03723 0.00031 3.94406 88 O -0.50864 -0.01967 -0.85336 89 O 0.44875 0.00969 -0.81302 90 Ti 0.07036 0.00761 0.38219 91 Ti 0.11407 0.17844 5.29687 92 O -0.02867 -0.00826 -3.42574 93 O 0.00891 -0.07569 -0.06224 94 O -0.64227 0.03447 0.94986 95 O 0.48243 -0.01613 0.94547 96 Pt -0.05318 0.02351 -0.07389 97 Pt -0.13744 0.09619 -0.24422 98 Pt -0.03808 -0.17885 0.11476 99 Pt -0.07764 0.08768 0.09383 100 Pt -0.00152 0.03940 -0.15544 101 Pt -0.02759 0.08596 0.14997 102 Pt -0.11725 0.24619 0.09097 103 Pt -0.04202 0.00492 -0.00205 104 Pt -0.21230 0.00557 0.01279 105 Pt 0.21435 -0.18515 0.04158 106 Pt 0.11652 0.08614 0.05538 107 Pt -0.04804 -0.07170 -0.09298 108 Pt 0.00529 0.00138 -0.01555 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1593 0.0172 11.0269 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8716 0.0236 10.9310 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4087 2.9760 11.0497 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 10.0136 2.9811 11.0595 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1996 5.9351 11.0390 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8807 5.9208 10.9288 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3104 8.9156 10.9424 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9061 8.9146 10.9261 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.3962 -0.3272 13.9554 97 Pt -1.6022 2.9667 12.3079 98 Pt -0.4348 2.1594 14.5173 99 Pt -0.4048 4.7871 13.7571 100 Pt 1.3440 -0.0453 12.1091 101 Pt 1.8774 0.9548 14.4892 102 Pt 4.4014 1.2073 15.1365 103 Pt 1.5590 5.2975 12.1801 104 Pt 3.7033 2.5043 13.0485 105 Pt 1.0162 2.6772 12.0998 106 Pt 0.2997 3.8561 16.3855 107 Pt 2.5416 2.5330 16.4187 108 Pt 2.1551 4.0921 14.4627 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | PtO O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:35:52 -616.68228 3 6 iter: 2 11:36:11 -2.7 -616.65101 3 2 iter: 3 11:36:30 -2.9 -616.62875 3 2 iter: 4 11:36:49 -3.0 -616.62768 3 2 iter: 5 11:37:08 -3.1 -616.62300 3 2 iter: 6 11:37:27 -3.2 -616.62467 2 2 iter: 7 11:37:46 -3.3 -616.61405 3 3 iter: 8 11:38:04 -3.6 -616.62445 3 2 iter: 9 11:38:23 -3.7 -616.62050 2 1 iter: 10 11:38:41 -3.8 -616.61292 2 2 iter: 11 11:39:00 -3.8 -616.61953 3 1 iter: 12 11:39:19 -4.0 -616.62012 2 2 iter: 13 11:39:37 -4.1 -616.61330 3 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -276.98997 Potential: +193.37228 External: +0.00000 XC: -548.56727 Entropy (-ST): -1.22967 Local: +16.18649 ------------------------- Free Energy: -617.22814 Zero Kelvin: -616.61330 Fermi Level: -4.56848 Total Charge: 0.000000 electrons Dipole Moment: [-25.20692167 -41.29655933 0.79958512] Forces in eV/Ang: 0 Ti -0.19420 0.38564 0.37581 1 Ti -0.06367 0.32531 -4.23660 2 O 0.01060 -0.12543 -1.12386 3 O -0.00453 -0.09367 3.79131 4 O -0.28757 -0.02272 -0.81823 5 O 0.34719 0.00296 -0.86622 6 Ti -0.08394 0.03764 -0.13235 7 Ti -0.02718 -0.88484 4.80281 8 O 0.11008 0.32376 -2.28246 9 O 0.02183 0.08811 -0.04725 10 O -1.23764 0.28829 1.11309 11 O 1.26299 -0.30042 0.66718 12 Ti 0.31868 -0.26444 -0.83221 13 Ti 0.05690 -0.01917 -4.34294 14 O -0.01439 0.00842 -1.02691 15 O -0.01832 0.01670 3.95852 16 O -0.51093 0.01767 -0.85332 17 O 0.45171 -0.01754 -0.81436 18 Ti 0.10625 0.00166 0.24294 19 Ti 0.17618 -0.14896 5.24373 20 O -0.04523 0.32622 -3.21986 21 O 0.06617 0.02751 -0.01981 22 O -0.68990 -0.09925 0.91362 23 O 0.45152 0.02343 0.93807 24 Ti -0.52065 -0.07621 0.99488 25 Ti -0.05230 0.22973 -3.94349 26 O 0.00824 0.02989 -1.16944 27 O 0.09486 0.00394 3.64962 28 O -0.23451 -0.00646 -0.84583 29 O 0.29038 0.00674 -0.89425 30 Ti -0.11810 -0.01013 -0.28687 31 Ti -0.27434 -0.35652 3.72748 32 O 0.06292 0.04597 -1.94473 33 O 0.01036 0.01467 0.08009 34 O -1.40557 -0.13652 1.13448 35 O 1.91473 -0.06254 -0.33899 36 Ti 0.29631 0.05365 -0.85041 37 Ti 0.05236 -0.01172 -4.35801 38 O -0.00936 -0.00142 -1.02459 39 O -0.03105 -0.00243 3.97632 40 O -0.50848 0.01796 -0.86694 41 O 0.44844 0.00722 -0.81947 42 Ti 0.10790 -0.00462 0.28721 43 Ti 0.35203 -0.92489 4.57495 44 O -0.11171 0.00653 -2.65297 45 O -0.12792 -0.10061 -0.11590 46 O -1.08232 -0.28637 0.51004 47 O 0.83375 0.31026 1.07583 48 Ti -0.19017 -0.19144 0.00704 49 Ti -0.05534 -0.35968 -4.01799 50 O 0.01251 0.12151 -1.09411 51 O -0.01007 0.09511 3.86022 52 O -0.24753 0.01864 -0.84083 53 O 0.30273 -0.00075 -0.88864 54 Ti -0.07854 -0.03766 -0.14558 55 Ti -0.12969 0.24240 3.94858 56 O 0.08095 -0.29608 -2.19762 57 O -0.12311 -0.13989 0.05948 58 O -1.34660 0.08970 1.07651 59 O 1.68919 0.16554 -0.07412 60 Ti 0.25925 0.23573 -0.79154 61 Ti 0.05471 0.02114 -4.35452 62 O -0.01510 -0.00931 -1.02833 63 O -0.01727 -0.01643 3.94564 64 O -0.50847 -0.01628 -0.86643 65 O 0.44491 -0.00325 -0.81576 66 Ti 0.09501 0.00019 0.24917 67 Ti 0.32420 0.99733 4.51739 68 O -0.04342 -0.31872 -3.22767 69 O 0.03364 -0.01714 -0.01473 70 O -0.94081 0.32163 0.51700 71 O 0.84293 -0.31430 1.07173 72 Ti -0.40506 -0.02616 -0.71642 73 Ti -0.06442 -0.18219 -4.31183 74 O 0.01659 -0.03585 -1.05847 75 O 0.02716 -0.02045 3.97565 76 O -0.29545 0.00921 -0.81317 77 O 0.36130 -0.00888 -0.86123 78 Ti -0.07915 0.00687 -0.15181 79 Ti -0.15770 0.78240 4.90590 80 O 0.01195 0.00294 -2.71619 81 O -0.01261 0.02980 -0.26883 82 O -1.18292 -0.24614 1.09225 83 O 1.13443 0.11847 0.82247 84 Ti 0.39906 -0.03176 -0.78117 85 Ti 0.05897 0.01060 -4.33763 86 O -0.00887 0.00180 -1.02859 87 O -0.03781 0.00121 3.94070 88 O -0.51065 -0.01951 -0.85501 89 O 0.44982 0.01076 -0.81386 90 Ti 0.07300 0.00582 0.39149 91 Ti 0.12452 0.17276 5.23305 92 O -0.02989 -0.00072 -3.43347 93 O -0.00137 -0.01568 -0.01920 94 O -0.64498 0.02613 0.94485 95 O 0.46897 -0.00744 0.93965 96 Pt -0.18462 -0.14046 -0.06245 97 Pt 0.03946 0.10391 0.18862 98 Pt -0.39530 0.28250 -0.29596 99 Pt -0.16116 -0.08590 0.00410 100 Pt 0.16153 0.10577 -0.10410 101 Pt 0.03660 -0.11119 0.02098 102 Pt -0.06750 0.29029 0.10753 103 Pt 0.10132 -0.03350 -0.00824 104 Pt -0.18135 -0.05928 -0.15313 105 Pt 0.03813 -0.19973 0.05206 106 Pt 0.00104 0.12127 0.00787 107 Pt 0.18580 -0.18479 0.09550 108 Pt 0.10384 0.18016 -0.25301 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1618 0.0208 11.0234 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8784 0.0272 10.9260 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4086 2.9771 11.0558 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9938 2.9748 11.0504 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1940 5.9301 11.0424 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8849 5.9202 10.9283 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3075 8.9174 10.9365 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9066 8.9102 10.9263 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.4107 -0.3310 13.9385 97 Pt -1.6242 2.9745 12.3119 98 Pt -0.4843 2.1735 14.4826 99 Pt -0.4375 4.7956 13.7521 100 Pt 1.3489 -0.0358 12.1019 101 Pt 1.8564 0.9661 14.4873 102 Pt 4.3753 1.2550 15.1578 103 Pt 1.5497 5.3002 12.1820 104 Pt 3.6654 2.5222 13.0623 105 Pt 1.0130 2.6860 12.0883 106 Pt 0.2558 3.8612 16.3922 107 Pt 2.4983 2.5255 16.4353 108 Pt 2.1207 4.1053 14.4649 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | PtO O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:40:38 -617.20506 4 5 iter: 2 11:40:58 -2.6 -616.65094 4 4 iter: 3 11:41:16 -3.1 -616.65681 3 2 iter: 4 11:41:35 -3.3 -616.65509 2 2 iter: 5 11:41:54 -3.4 -616.65287 2 2 iter: 6 11:42:13 -3.5 -616.65514 2 2 iter: 7 11:42:32 -3.6 -616.65265 2 2 iter: 8 11:42:50 -3.8 -616.65501 2 2 iter: 9 11:43:09 -4.0 -616.65327 2 1 iter: 10 11:43:28 -4.1 -616.65224 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.95667 Potential: +194.28959 External: +0.00000 XC: -548.55220 Entropy (-ST): -1.22047 Local: +16.17728 ------------------------- Free Energy: -617.26247 Zero Kelvin: -616.65224 Fermi Level: -4.57135 Total Charge: -0.000000 electrons Dipole Moment: [-24.22564701 -41.95946896 0.80045428] Forces in eV/Ang: 0 Ti -0.20702 0.39379 0.36170 1 Ti -0.06464 0.32767 -4.23712 2 O 0.01118 -0.12791 -1.12380 3 O -0.00512 -0.09508 3.79426 4 O -0.28650 -0.02375 -0.81773 5 O 0.34701 0.00116 -0.86648 6 Ti -0.08406 0.04096 -0.13335 7 Ti -0.03341 -0.82267 4.71605 8 O 0.10935 0.31227 -2.28125 9 O 0.03592 0.05253 0.01132 10 O -1.24093 0.28384 1.11470 11 O 1.26797 -0.28967 0.66799 12 Ti 0.32153 -0.24817 -0.83701 13 Ti 0.05772 -0.01701 -4.34274 14 O -0.01462 0.00695 -1.02659 15 O -0.01895 0.01530 3.95952 16 O -0.51156 0.01554 -0.85394 17 O 0.45155 -0.01845 -0.81362 18 Ti 0.10517 0.00461 0.25050 19 Ti 0.18401 -0.19277 5.23321 20 O -0.04847 0.32301 -3.22990 21 O 0.03697 -0.07336 0.09233 22 O -0.69503 -0.10570 0.91265 23 O 0.46846 0.02371 0.94883 24 Ti -0.52771 -0.07968 0.93506 25 Ti -0.05400 0.23478 -3.93914 26 O 0.00832 0.02920 -1.17094 27 O 0.09692 0.00379 3.64276 28 O -0.23289 -0.00782 -0.84635 29 O 0.29068 0.00484 -0.89496 30 Ti -0.11849 -0.00974 -0.28502 31 Ti -0.25803 -0.25530 3.70627 32 O 0.06519 0.03801 -1.92503 33 O 0.01032 0.00324 -0.02302 34 O -1.40970 -0.13004 1.13545 35 O 1.92014 -0.06359 -0.35934 36 Ti 0.31433 0.04451 -0.85369 37 Ti 0.05420 -0.01007 -4.35596 38 O -0.00979 -0.00153 -1.02437 39 O -0.03201 -0.00225 3.97703 40 O -0.50986 0.01607 -0.86746 41 O 0.44805 0.00619 -0.81935 42 Ti 0.10851 -0.00443 0.29913 43 Ti 0.34077 -0.91675 4.39563 44 O -0.10675 0.00451 -2.67594 45 O -0.03622 -0.01640 0.05192 46 O -1.07676 -0.27003 0.51580 47 O 0.81438 0.29208 1.06724 48 Ti -0.18709 -0.18860 0.01198 49 Ti -0.05691 -0.36273 -4.01187 50 O 0.01284 0.12407 -1.09449 51 O -0.01028 0.09604 3.86093 52 O -0.24493 0.02011 -0.84090 53 O 0.30263 0.00103 -0.88998 54 Ti -0.07908 -0.04033 -0.15176 55 Ti -0.12374 0.20776 3.97075 56 O 0.08245 -0.28123 -2.17901 57 O -0.10068 -0.09655 0.02228 58 O -1.35434 0.09115 1.08139 59 O 1.68986 0.17447 -0.08510 60 Ti 0.27468 0.22752 -0.79670 61 Ti 0.05672 0.01957 -4.35253 62 O -0.01528 -0.00779 -1.02791 63 O -0.01850 -0.01523 3.94686 64 O -0.50956 -0.01417 -0.86721 65 O 0.44417 -0.00183 -0.81571 66 Ti 0.09421 -0.00382 0.25374 67 Ti 0.31991 1.02002 4.45761 68 O -0.04935 -0.32790 -3.22473 69 O 0.02098 -0.02379 0.00181 70 O -0.95346 0.29704 0.53668 71 O 0.83127 -0.29622 1.06650 72 Ti -0.41030 -0.03091 -0.72036 73 Ti -0.06460 -0.18683 -4.31015 74 O 0.01659 -0.03511 -1.05847 75 O 0.02769 -0.01973 3.97779 76 O -0.29369 0.00998 -0.81266 77 O 0.36056 -0.00812 -0.86084 78 Ti -0.07888 0.00624 -0.15498 79 Ti -0.17271 0.68748 4.89811 80 O 0.01546 0.00643 -2.72776 81 O 0.01095 -0.00679 -0.13992 82 O -1.19892 -0.24696 1.10170 83 O 1.13943 0.11725 0.82041 84 Ti 0.40197 -0.03112 -0.78812 85 Ti 0.05986 0.00817 -4.33756 86 O -0.00916 0.00197 -1.02796 87 O -0.03789 0.00133 3.94421 88 O -0.51120 -0.01712 -0.85533 89 O 0.44935 0.01149 -0.81317 90 Ti 0.07194 0.00621 0.38777 91 Ti 0.13070 0.14273 5.20155 92 O -0.03031 0.00725 -3.42318 93 O -0.00668 0.06518 -0.02393 94 O -0.63681 0.03031 0.94058 95 O 0.46697 -0.01117 0.94249 96 Pt -0.05896 0.06977 -0.06437 97 Pt -0.07747 0.12421 -0.19324 98 Pt 0.01852 0.01495 0.08148 99 Pt 0.01146 0.01249 0.01119 100 Pt 0.04361 0.04716 0.02521 101 Pt -0.19711 -0.10583 0.00085 102 Pt 0.03394 0.11105 0.08118 103 Pt -0.02266 0.02486 -0.01864 104 Pt -0.03203 -0.07967 -0.25112 105 Pt -0.16523 -0.20943 0.14107 106 Pt 0.07413 -0.01460 -0.18043 107 Pt -0.05223 0.09946 -0.03681 108 Pt -0.02211 0.03668 0.11626 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1704 0.0281 11.0239 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8874 0.0218 10.9313 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4115 2.9800 11.0474 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9713 2.9675 11.0503 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1856 5.9252 11.0443 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8895 5.9172 10.9280 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3073 8.9160 10.9239 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9062 8.9144 10.9255 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.4363 -0.3306 13.9241 97 Pt -1.6202 3.0013 12.2826 98 Pt -0.5057 2.1841 14.4802 99 Pt -0.4456 4.7991 13.7399 100 Pt 1.3420 -0.0280 12.0972 101 Pt 1.8325 0.9460 14.4965 102 Pt 4.3794 1.2922 15.1697 103 Pt 1.5442 5.2929 12.1806 104 Pt 3.6479 2.5118 13.0444 105 Pt 1.0063 2.6683 12.1018 106 Pt 0.2654 3.8753 16.3754 107 Pt 2.4882 2.5292 16.4349 108 Pt 2.1118 4.1077 14.4621 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | |Pt | | |Pt Pt | | | PtO O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:44:28 -616.85438 3 5 iter: 2 11:44:48 -2.8 -616.65310 3 3 iter: 3 11:45:06 -3.1 -616.67829 3 2 iter: 4 11:45:25 -3.3 -616.68051 3 2 iter: 5 11:45:44 -3.3 -616.67295 3 2 iter: 6 11:46:03 -3.4 -616.68078 2 2 iter: 7 11:46:22 -3.5 -616.67437 2 2 iter: 8 11:46:40 -3.8 -616.67864 2 2 iter: 9 11:46:59 -3.9 -616.67814 2 2 iter: 10 11:47:17 -4.1 -616.67703 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -279.54282 Potential: +195.72215 External: +0.00000 XC: -548.42499 Entropy (-ST): -1.22374 Local: +16.18050 ------------------------- Free Energy: -617.28890 Zero Kelvin: -616.67703 Fermi Level: -4.57581 Total Charge: 0.000000 electrons Dipole Moment: [-24.69626451 -42.87496767 0.78551325] Forces in eV/Ang: 0 Ti -0.23433 0.37556 0.35761 1 Ti -0.06567 0.32847 -4.23362 2 O 0.01082 -0.12546 -1.12442 3 O -0.00224 -0.09324 3.79285 4 O -0.28518 -0.02327 -0.81748 5 O 0.34661 0.00112 -0.86652 6 Ti -0.08467 0.04019 -0.13302 7 Ti -0.03985 -0.64877 4.61603 8 O 0.10353 0.28989 -2.26397 9 O -0.04086 -0.04128 0.04515 10 O -1.25025 0.27954 1.11352 11 O 1.29671 -0.28455 0.66996 12 Ti 0.31888 -0.24025 -0.83339 13 Ti 0.05883 -0.01539 -4.34316 14 O -0.01472 0.00689 -1.02677 15 O -0.01938 0.01492 3.95870 16 O -0.51178 0.01437 -0.85452 17 O 0.45059 -0.01844 -0.81281 18 Ti 0.10432 0.00272 0.25655 19 Ti 0.19455 -0.11617 5.22363 20 O -0.05380 0.33250 -3.21745 21 O 0.01239 0.00178 -0.03371 22 O -0.66975 -0.11175 0.90057 23 O 0.45900 0.02832 0.94999 24 Ti -0.51160 -0.09170 0.96101 25 Ti -0.05436 0.22464 -3.94251 26 O 0.00887 0.03007 -1.16977 27 O 0.09274 0.00446 3.65967 28 O -0.23313 -0.00792 -0.84699 29 O 0.29119 0.00690 -0.89498 30 Ti -0.11875 -0.00918 -0.27173 31 Ti -0.24171 -0.24108 3.62396 32 O 0.06293 0.03134 -1.94288 33 O 0.04319 -0.00891 -0.00240 34 O -1.39393 -0.12970 1.12475 35 O 1.91799 -0.04510 -0.35378 36 Ti 0.30716 0.04333 -0.85000 37 Ti 0.05463 -0.01045 -4.35532 38 O -0.00992 -0.00107 -1.02451 39 O -0.03134 -0.00198 3.97726 40 O -0.50990 0.01734 -0.86753 41 O 0.44768 0.00572 -0.81997 42 Ti 0.10961 -0.00769 0.29455 43 Ti 0.32280 -1.06988 4.45450 44 O -0.09819 0.01798 -2.68338 45 O 0.07198 0.04484 0.05715 46 O -1.07640 -0.26009 0.51015 47 O 0.81382 0.26730 1.06342 48 Ti -0.17864 -0.17610 0.01064 49 Ti -0.05638 -0.35606 -4.01664 50 O 0.01257 0.12153 -1.09447 51 O -0.00974 0.09515 3.86319 52 O -0.24556 0.01973 -0.84190 53 O 0.30273 0.00202 -0.88835 54 Ti -0.07863 -0.04004 -0.14367 55 Ti -0.11978 0.23532 3.90534 56 O 0.08389 -0.25762 -2.15325 57 O -0.05587 -0.04025 -0.02326 58 O -1.33862 0.10516 1.07682 59 O 1.66465 0.15116 -0.06474 60 Ti 0.26762 0.21206 -0.79900 61 Ti 0.05577 0.01876 -4.35272 62 O -0.01525 -0.00787 -1.02782 63 O -0.01818 -0.01453 3.94800 64 O -0.50853 -0.01256 -0.86596 65 O 0.44443 -0.00131 -0.81695 66 Ti 0.09315 -0.00161 0.24164 67 Ti 0.30393 0.97469 4.45609 68 O -0.05435 -0.33309 -3.21993 69 O 0.00610 0.02001 0.02031 70 O -0.96955 0.29183 0.52174 71 O 0.83150 -0.28029 1.05846 72 Ti -0.41695 -0.02264 -0.71999 73 Ti -0.06462 -0.18419 -4.30890 74 O 0.01685 -0.03594 -1.05885 75 O 0.02792 -0.02077 3.97622 76 O -0.29287 0.01027 -0.81221 77 O 0.35953 -0.01222 -0.86000 78 Ti -0.07875 0.00572 -0.16065 79 Ti -0.18588 0.48276 4.78096 80 O 0.01619 0.01225 -2.75979 81 O 0.01905 0.02226 0.18716 82 O -1.20950 -0.25394 1.10689 83 O 1.14042 0.11403 0.81527 84 Ti 0.40370 -0.02173 -0.79219 85 Ti 0.05971 0.00791 -4.33871 86 O -0.00931 0.00154 -1.02753 87 O -0.03819 0.00066 3.94715 88 O -0.51053 -0.01926 -0.85524 89 O 0.44895 0.01127 -0.81335 90 Ti 0.07167 0.00868 0.39091 91 Ti 0.13686 0.18255 5.22574 92 O -0.03078 -0.01769 -3.43290 93 O -0.00714 -0.03235 -0.00306 94 O -0.64504 0.02875 0.94190 95 O 0.48291 -0.01535 0.94970 96 Pt -0.00947 0.15675 -0.08227 97 Pt -0.14365 0.06469 -0.08685 98 Pt 0.01582 -0.08154 -0.04733 99 Pt -0.03096 0.06888 0.03364 100 Pt 0.08341 -0.06284 0.00032 101 Pt 0.11093 0.05819 0.17155 102 Pt -0.20983 0.04878 -0.10331 103 Pt -0.00040 -0.02166 -0.08314 104 Pt -0.14081 -0.08189 0.01993 105 Pt -0.08118 -0.05724 0.10579 106 Pt -0.15982 0.04622 -0.01594 107 Pt 0.00854 0.00319 -0.11210 108 Pt 0.14545 -0.06867 -0.03589 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1622 0.0278 11.0237 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8938 0.0162 10.9318 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4253 2.9805 11.0419 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.9531 2.9660 11.0522 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1738 5.9152 11.0419 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8927 5.9162 10.9296 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3088 8.9180 10.9271 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9056 8.9153 10.9245 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.4666 -0.3189 13.8958 97 Pt -1.6313 3.0169 12.2669 98 Pt -0.5408 2.1875 14.4757 99 Pt -0.4730 4.8096 13.7344 100 Pt 1.3433 -0.0221 12.1013 101 Pt 1.8009 0.9374 14.5244 102 Pt 4.3362 1.3406 15.1862 103 Pt 1.5312 5.2923 12.1833 104 Pt 3.5971 2.5195 13.0452 105 Pt 0.9934 2.6610 12.1193 106 Pt 0.2104 3.8895 16.3730 107 Pt 2.4416 2.5409 16.4482 108 Pt 2.0820 4.1100 14.4738 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | Pt | Pt | | Pt | | Pt Pt | | | PtO O Pt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Ti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:48:18 -616.72387 2 5 iter: 2 11:48:37 -3.0 -616.70255 3 2 iter: 3 11:48:56 -3.2 -616.70866 3 2 iter: 4 11:49:15 -3.3 -616.70227 2 2 iter: 5 11:49:33 -3.4 -616.70626 2 2 iter: 6 11:49:52 -3.5 -616.70265 2 2 iter: 7 11:50:11 -3.6 -616.70257 2 2 iter: 8 11:50:30 -3.8 -616.70223 2 2 iter: 9 11:50:48 -4.0 -616.70214 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -278.80641 Potential: +195.04624 External: +0.00000 XC: -548.52375 Entropy (-ST): -1.22304 Local: +16.19330 ------------------------- Free Energy: -617.31365 Zero Kelvin: -616.70214 Fermi Level: -4.57451 Total Charge: 0.000000 electrons Dipole Moment: [-24.02640408 -43.19608696 0.7885229 ] Forces in eV/Ang: 0 Ti -0.22125 0.34554 0.37351 1 Ti -0.06658 0.32428 -4.23149 2 O 0.01048 -0.12278 -1.12422 3 O -0.00214 -0.09042 3.78937 4 O -0.28489 -0.02484 -0.81796 5 O 0.34733 0.00298 -0.86624 6 Ti -0.08462 0.04201 -0.12605 7 Ti -0.05169 -0.64583 4.62467 8 O 0.10426 0.28455 -2.26763 9 O 0.02042 -0.04192 0.04994 10 O -1.25067 0.28138 1.11616 11 O 1.28857 -0.29716 0.65371 12 Ti 0.31629 -0.23489 -0.83357 13 Ti 0.06025 -0.01378 -4.34256 14 O -0.01474 0.00663 -1.02676 15 O -0.01919 0.01469 3.95638 16 O -0.51196 0.01506 -0.85488 17 O 0.45006 -0.02007 -0.81289 18 Ti 0.10249 -0.00004 0.25485 19 Ti 0.20069 -0.12828 5.18733 20 O -0.05776 0.34585 -3.21188 21 O -0.00080 0.09962 -0.04684 22 O -0.65620 -0.11707 0.89346 23 O 0.45433 0.02857 0.95068 24 Ti -0.46931 -0.09561 0.97545 25 Ti -0.05280 0.21650 -3.94787 26 O 0.00904 0.02979 -1.16825 27 O 0.08691 0.00444 3.67333 28 O -0.23524 -0.00830 -0.84869 29 O 0.29214 0.00895 -0.89417 30 Ti -0.11907 -0.00989 -0.25751 31 Ti -0.23272 -0.23184 3.61762 32 O 0.05887 0.02349 -1.95623 33 O 0.03558 0.00052 0.04413 34 O -1.37466 -0.14786 1.11546 35 O 1.90169 -0.02017 -0.32795 36 Ti 0.29404 0.04706 -0.84839 37 Ti 0.05353 -0.01090 -4.35389 38 O -0.00974 -0.00069 -1.02445 39 O -0.03042 -0.00200 3.97655 40 O -0.50888 0.01867 -0.86707 41 O 0.44806 0.00545 -0.82116 42 Ti 0.10949 -0.00943 0.28413 43 Ti 0.31175 -1.13942 4.48465 44 O -0.09075 0.01491 -2.67418 45 O 0.02679 0.04294 0.00832 46 O -1.09225 -0.24542 0.51031 47 O 0.82480 0.25055 1.06272 48 Ti -0.16526 -0.17263 0.02421 49 Ti -0.05453 -0.34558 -4.02062 50 O 0.01219 0.11856 -1.09467 51 O -0.01024 0.09362 3.86114 52 O -0.24731 0.02048 -0.84278 53 O 0.30345 0.00084 -0.88714 54 Ti -0.07829 -0.04128 -0.13791 55 Ti -0.10553 0.18080 3.84177 56 O 0.08550 -0.24636 -2.16205 57 O -0.00942 0.08136 0.01775 58 O -1.31264 0.12397 1.06476 59 O 1.63515 0.11200 -0.05065 60 Ti 0.26628 0.19371 -0.79909 61 Ti 0.05426 0.01843 -4.35179 62 O -0.01521 -0.00779 -1.02773 63 O -0.01803 -0.01370 3.94636 64 O -0.50726 -0.01298 -0.86516 65 O 0.44491 -0.00086 -0.81775 66 Ti 0.09162 0.00215 0.23474 67 Ti 0.28753 1.00464 4.46621 68 O -0.05783 -0.34382 -3.20984 69 O -0.00564 0.03107 -0.00889 70 O -0.98447 0.28141 0.51319 71 O 0.83308 -0.26784 1.05272 72 Ti -0.41455 -0.00445 -0.71735 73 Ti -0.06518 -0.18206 -4.30542 74 O 0.01711 -0.03528 -1.05936 75 O 0.02719 -0.02176 3.97100 76 O -0.29234 0.01122 -0.81280 77 O 0.35973 -0.01566 -0.86010 78 Ti -0.07914 0.00550 -0.16955 79 Ti -0.20428 0.47853 4.84099 80 O 0.01650 0.00697 -2.74543 81 O 0.01060 -0.02890 0.11404 82 O -1.22411 -0.25808 1.11590 83 O 1.14620 0.11984 0.81313 84 Ti 0.41310 -0.01130 -0.79364 85 Ti 0.06077 0.00711 -4.33849 86 O -0.00937 0.00136 -1.02714 87 O -0.03892 0.00008 3.94779 88 O -0.51045 -0.02112 -0.85571 89 O 0.44833 0.01253 -0.81373 90 Ti 0.07084 0.00914 0.39682 91 Ti 0.14194 0.18023 5.23544 92 O -0.03099 -0.02395 -3.44083 93 O -0.00758 -0.07042 0.02333 94 O -0.64757 0.02615 0.94129 95 O 0.48796 -0.01772 0.95305 96 Pt 0.02369 0.12702 -0.03725 97 Pt -0.10369 0.05771 -0.01243 98 Pt 0.06488 -0.03512 -0.00995 99 Pt 0.05064 0.03999 0.01858 100 Pt 0.02966 -0.03066 0.03974 101 Pt -0.07367 -0.04591 0.08483 102 Pt -0.00527 -0.10826 -0.08819 103 Pt -0.04198 -0.06846 -0.06522 104 Pt -0.05393 -0.03586 -0.12695 105 Pt -0.13889 -0.00887 0.02155 106 Pt -0.06050 -0.01765 -0.09817 107 Pt -0.14173 0.12955 0.04406 108 Pt -0.01398 0.06620 -0.01209 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1493 0.0241 11.0266 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9067 0.0226 10.9242 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4633 2.9851 11.0345 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8975 2.9652 11.0518 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1439 5.9053 11.0429 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8980 5.9177 10.9312 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3123 8.9162 10.9373 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9038 8.9057 10.9279 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.5515 -0.2833 13.8198 97 Pt -1.6905 3.0445 12.2331 98 Pt -0.6360 2.1998 14.4583 99 Pt -0.5543 4.8340 13.6986 100 Pt 1.3414 0.0162 12.1006 101 Pt 1.6940 0.9119 14.6026 102 Pt 4.2009 1.4638 15.2402 103 Pt 1.4956 5.2847 12.1837 104 Pt 3.4502 2.5534 13.0521 105 Pt 0.9465 2.6587 12.1398 106 Pt 0.0240 3.9156 16.3605 107 Pt 2.2560 2.5807 16.5111 108 Pt 1.9525 4.1363 14.5136 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt| | | | | Pt Pt | | | | | Pt | | | PtO O PtPt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:51:52 -640.08678 9 18 iter: 2 11:52:16 -1.5 -625.75563 13 20 iter: 3 11:52:36 -1.7 -622.71945 8 9 iter: 4 11:52:56 -2.0 -620.09459 4 5 iter: 5 11:53:16 -2.1 -618.11558 4 6 iter: 6 11:53:35 -2.0 -617.56911 4 5 iter: 7 11:53:54 -2.4 -617.06078 3 3 iter: 8 11:54:13 -2.5 -617.06304 3 3 iter: 9 11:54:32 -2.6 -616.88766 3 3 iter: 10 11:54:51 -2.7 -616.74628 3 3 iter: 11 11:55:10 -2.7 -616.72549 3 3 iter: 12 11:55:29 -2.9 -616.76488 3 3 iter: 13 11:55:47 -3.0 -616.73934 3 2 iter: 14 11:56:06 -3.1 -616.71574 3 3 iter: 15 11:56:25 -3.3 -616.72602 3 2 iter: 16 11:56:44 -3.4 -616.72830 2 2 iter: 17 11:57:02 -3.5 -616.72526 3 2 iter: 18 11:57:21 -3.6 -616.72680 2 2 iter: 19 11:57:40 -3.9 -616.72901 2 2 iter: 20 11:57:59 -4.0 -616.72857 2 2 iter: 21 11:58:17 -4.1 -616.72863 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.84864 Potential: +194.00231 External: +0.00000 XC: -548.56808 Entropy (-ST): -1.21487 Local: +16.29322 ------------------------- Free Energy: -617.33606 Zero Kelvin: -616.72863 Fermi Level: -4.57813 Total Charge: -0.000000 electrons Dipole Moment: [-18.19096455 -47.87972677 0.77561357] Forces in eV/Ang: 0 Ti -0.18608 0.28666 0.41496 1 Ti -0.06285 0.31897 -4.22286 2 O 0.00933 -0.11964 -1.12647 3 O -0.00047 -0.08610 3.77837 4 O -0.28305 -0.02570 -0.81891 5 O 0.34328 0.00582 -0.86382 6 Ti -0.08742 0.04256 -0.12401 7 Ti -0.09116 -0.75098 4.75280 8 O 0.10316 0.28033 -2.28087 9 O 0.13080 0.01501 -0.01793 10 O -1.24421 0.28185 1.11988 11 O 1.27075 -0.33768 0.60895 12 Ti 0.29514 -0.19296 -0.83080 13 Ti 0.05835 -0.01100 -4.34314 14 O -0.01451 0.00530 -1.02720 15 O -0.01824 0.01238 3.95226 16 O -0.51043 0.01435 -0.85471 17 O 0.45119 -0.02123 -0.81253 18 Ti 0.10000 0.00094 0.23596 19 Ti 0.21749 -0.29386 5.21518 20 O -0.06964 0.35913 -3.21210 21 O -0.03159 -0.03936 0.15040 22 O -0.68982 -0.12148 0.89417 23 O 0.49887 0.03025 0.96779 24 Ti -0.43608 -0.10018 0.93286 25 Ti -0.04948 0.20342 -3.95020 26 O 0.00903 0.02723 -1.16796 27 O 0.08328 0.00339 3.68934 28 O -0.23674 -0.00934 -0.84990 29 O 0.29165 0.00717 -0.89232 30 Ti -0.12166 -0.00934 -0.24666 31 Ti -0.21597 -0.17333 3.72030 32 O 0.05647 0.00161 -1.98341 33 O -0.01324 -0.07201 0.16190 34 O -1.33368 -0.19232 1.08658 35 O 1.90328 0.01222 -0.31467 36 Ti 0.28181 0.05054 -0.83565 37 Ti 0.05072 -0.00878 -4.35117 38 O -0.00947 -0.00152 -1.02464 39 O -0.02980 -0.00260 3.97252 40 O -0.50778 0.01488 -0.86576 41 O 0.44993 0.00501 -0.82110 42 Ti 0.11271 -0.00454 0.28145 43 Ti 0.29239 -1.06062 4.27914 44 O -0.06987 -0.00199 -2.65258 45 O -0.13496 0.00679 -0.10189 46 O -1.12824 -0.20196 0.49985 47 O 0.81583 0.21118 1.04116 48 Ti -0.13866 -0.13710 0.08283 49 Ti -0.05305 -0.32354 -4.01728 50 O 0.01115 0.11503 -1.09798 51 O -0.00983 0.08929 3.84726 52 O -0.24789 0.01987 -0.84419 53 O 0.30351 -0.00160 -0.88714 54 Ti -0.08037 -0.04086 -0.12209 55 Ti -0.08515 0.15506 3.84745 56 O 0.08752 -0.23949 -2.18384 57 O 0.06647 0.16501 0.01768 58 O -1.25986 0.17556 1.03193 59 O 1.60643 0.05049 -0.04288 60 Ti 0.26753 0.16291 -0.79341 61 Ti 0.05313 0.01839 -4.34686 62 O -0.01501 -0.00627 -1.02846 63 O -0.01813 -0.01154 3.93863 64 O -0.50708 -0.01334 -0.86597 65 O 0.44743 -0.00140 -0.81914 66 Ti 0.09029 -0.00030 0.23369 67 Ti 0.25787 1.13413 4.42237 68 O -0.06749 -0.37578 -3.19966 69 O -0.02294 -0.01979 -0.03702 70 O -1.02735 0.24558 0.49885 71 O 0.81742 -0.23181 1.03037 72 Ti -0.36491 -0.00193 -0.71267 73 Ti -0.06244 -0.18538 -4.29083 74 O 0.01751 -0.03231 -1.06186 75 O 0.02161 -0.02177 3.95752 76 O -0.29036 0.01279 -0.81476 77 O 0.35583 -0.01510 -0.85885 78 Ti -0.08267 0.00329 -0.17802 79 Ti -0.25058 0.50576 4.99876 80 O 0.01564 0.00891 -2.71819 81 O -0.00341 -0.02327 -0.14296 82 O -1.22839 -0.26409 1.12763 83 O 1.12701 0.14588 0.79023 84 Ti 0.40692 -0.02558 -0.79758 85 Ti 0.05930 0.00205 -4.33726 86 O -0.00919 0.00215 -1.02650 87 O -0.03869 0.00104 3.95189 88 O -0.50987 -0.01623 -0.85576 89 O 0.44972 0.01491 -0.81481 90 Ti 0.07046 0.00577 0.38472 91 Ti 0.15710 0.13888 5.22181 92 O -0.03185 0.00704 -3.41104 93 O -0.00108 0.13607 -0.06813 94 O -0.64298 0.02411 0.93105 95 O 0.47944 -0.01684 0.94968 96 Pt 0.06196 0.14594 -0.11338 97 Pt 0.17116 0.06872 0.27675 98 Pt 0.02273 -0.03040 -0.00758 99 Pt 0.04211 0.06228 -0.04532 100 Pt -0.11582 -0.05644 0.20570 101 Pt -0.08992 0.00705 0.02631 102 Pt -0.04065 -0.11977 -0.06625 103 Pt -0.11527 -0.01738 -0.10333 104 Pt 0.26860 0.11548 -0.04838 105 Pt -0.48518 0.06890 -0.00924 106 Pt -0.05221 0.04973 -0.07751 107 Pt -0.01869 0.09848 -0.14101 108 Pt 0.04121 0.01230 0.05407 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1596 0.0252 11.0260 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9083 0.0231 10.9299 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4702 2.9851 11.0374 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8779 2.9675 11.0482 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1386 5.9157 11.0453 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8978 5.9180 10.9291 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3130 8.9155 10.9331 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9027 8.9113 10.9255 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.5662 -0.2733 13.7936 97 Pt -1.7204 3.0671 12.2468 98 Pt -0.6426 2.1961 14.4459 99 Pt -0.5594 4.8572 13.6946 100 Pt 1.3474 0.0101 12.1057 101 Pt 1.6865 0.9123 14.6042 102 Pt 4.1848 1.4756 15.2302 103 Pt 1.4834 5.2861 12.1706 104 Pt 3.4485 2.5536 13.0440 105 Pt 0.9103 2.6592 12.1273 106 Pt -0.0004 3.9292 16.3329 107 Pt 2.2444 2.5952 16.4924 108 Pt 1.9485 4.1368 14.5020 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt| | | | | Pt Pt | | | | | Pt | | | PtO O PtPt | | PtPtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:59:19 -636.33008 4 9 iter: 2 11:59:41 -1.6 -622.76034 9 16 iter: 3 12:00:01 -1.9 -619.76838 5 7 iter: 4 12:00:22 -2.1 -617.67756 4 9 iter: 5 12:00:42 -2.2 -617.40621 4 7 iter: 6 12:01:01 -2.4 -617.05249 3 4 iter: 7 12:01:20 -2.6 -617.00530 3 3 iter: 8 12:01:39 -2.7 -616.85187 3 4 iter: 9 12:01:58 -2.7 -616.87400 3 3 iter: 10 12:02:17 -2.8 -616.80126 3 3 iter: 11 12:02:35 -3.0 -616.76535 2 2 iter: 12 12:02:54 -3.2 -616.76305 3 2 iter: 13 12:03:13 -3.2 -616.76521 2 2 iter: 14 12:03:31 -3.3 -616.74377 3 2 iter: 15 12:03:50 -3.4 -616.75661 2 2 iter: 16 12:04:09 -3.5 -616.76044 2 2 iter: 17 12:04:27 -3.7 -616.75667 2 2 iter: 18 12:04:46 -3.9 -616.76153 3 2 iter: 19 12:05:04 -4.0 -616.76329 2 2 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.15962 Potential: +193.30765 External: +0.00000 XC: -548.60366 Entropy (-ST): -1.20615 Local: +16.29541 ------------------------- Free Energy: -617.36637 Zero Kelvin: -616.76329 Fermi Level: -4.57948 Total Charge: -0.000000 electrons Dipole Moment: [-17.5841837 -47.91468245 0.78849431] Forces in eV/Ang: 0 Ti -0.19227 0.29649 0.41622 1 Ti -0.06322 0.31707 -4.22884 2 O 0.00982 -0.12273 -1.12590 3 O -0.00076 -0.08853 3.79344 4 O -0.27830 -0.02294 -0.81909 5 O 0.33822 0.00635 -0.86329 6 Ti -0.09069 0.03894 -0.12721 7 Ti -0.08334 -0.72886 4.71750 8 O 0.09856 0.27711 -2.28153 9 O 0.07854 -0.01261 0.02169 10 O -1.23701 0.27724 1.11440 11 O 1.28112 -0.32175 0.61880 12 Ti 0.29707 -0.18979 -0.82930 13 Ti 0.05916 -0.01195 -4.34460 14 O -0.01471 0.00628 -1.02631 15 O -0.01869 0.01272 3.95407 16 O -0.50993 0.01435 -0.85481 17 O 0.44992 -0.01906 -0.81232 18 Ti 0.10281 0.00104 0.23781 19 Ti 0.21839 -0.16712 5.21719 20 O -0.07046 0.35885 -3.19391 21 O -0.03212 -0.03681 0.03054 22 O -0.68220 -0.11714 0.89159 23 O 0.49052 0.03612 0.96563 24 Ti -0.47570 -0.09452 0.86552 25 Ti -0.05202 0.21876 -3.95092 26 O 0.00859 0.02544 -1.17122 27 O 0.09062 -0.00065 3.68281 28 O -0.22910 -0.00864 -0.84897 29 O 0.28567 0.00675 -0.89269 30 Ti -0.12507 -0.00734 -0.25921 31 Ti -0.20729 -0.15927 3.73261 32 O 0.05685 0.00387 -1.97256 33 O -0.04945 -0.03476 0.04048 34 O -1.32304 -0.18861 1.07647 35 O 1.94082 -0.01285 -0.30327 36 Ti 0.29569 0.04367 -0.83350 37 Ti 0.05306 -0.00964 -4.35285 38 O -0.00972 -0.00177 -1.02370 39 O -0.03052 -0.00247 3.97548 40 O -0.50774 0.01481 -0.86567 41 O 0.44793 0.00633 -0.81998 42 Ti 0.11760 -0.00495 0.28119 43 Ti 0.30169 -1.13541 4.33769 44 O -0.06593 0.01385 -2.66534 45 O -0.11574 -0.01204 -0.02157 46 O -1.14663 -0.19113 0.51161 47 O 0.79570 0.19779 1.03135 48 Ti -0.13307 -0.12634 0.08658 49 Ti -0.05505 -0.32987 -4.01375 50 O 0.01174 0.11772 -1.09937 51 O -0.01165 0.09048 3.85716 52 O -0.23996 0.01761 -0.84391 53 O 0.29703 -0.00091 -0.88725 54 Ti -0.08321 -0.03827 -0.12532 55 Ti -0.09984 0.20526 3.94602 56 O 0.08833 -0.23708 -2.17726 57 O 0.07357 0.02714 -0.05762 58 O -1.26751 0.18413 1.03329 59 O 1.63731 0.05725 -0.06866 60 Ti 0.27332 0.16005 -0.79535 61 Ti 0.05459 0.01945 -4.34919 62 O -0.01510 -0.00722 -1.02734 63 O -0.01857 -0.01188 3.94177 64 O -0.50675 -0.01252 -0.86538 65 O 0.44575 -0.00347 -0.81834 66 Ti 0.09341 0.00064 0.23064 67 Ti 0.26260 1.12307 4.36804 68 O -0.06954 -0.36948 -3.19924 69 O -0.02371 0.00641 0.00970 70 O -1.04335 0.22895 0.51142 71 O 0.79630 -0.21689 1.01698 72 Ti -0.36229 -0.01240 -0.71510 73 Ti -0.06260 -0.19267 -4.29206 74 O 0.01731 -0.03057 -1.06173 75 O 0.02169 -0.02019 3.96383 76 O -0.28503 0.01231 -0.81430 77 O 0.34990 -0.01572 -0.85828 78 Ti -0.08488 0.00201 -0.17020 79 Ti -0.25214 0.47744 4.94314 80 O 0.01495 0.01484 -2.73512 81 O -0.00372 0.01209 -0.05136 82 O -1.22123 -0.26642 1.12667 83 O 1.11179 0.15532 0.77582 84 Ti 0.40199 -0.02058 -0.79980 85 Ti 0.05971 0.00257 -4.33927 86 O -0.00939 0.00248 -1.02533 87 O -0.03834 0.00104 3.95520 88 O -0.50902 -0.01586 -0.85569 89 O 0.44889 0.01394 -0.81492 90 Ti 0.07283 0.00569 0.38345 91 Ti 0.16046 0.16717 5.20160 92 O -0.03182 -0.00662 -3.42140 93 O 0.00456 0.03111 -0.00205 94 O -0.65488 0.02790 0.93466 95 O 0.48686 -0.01600 0.95233 96 Pt 0.08811 0.09501 -0.15504 97 Pt 0.16766 0.04660 0.22261 98 Pt 0.01625 0.08543 0.03435 99 Pt 0.00062 -0.00059 -0.07654 100 Pt -0.11925 0.03033 0.13662 101 Pt -0.17078 -0.06867 -0.10910 102 Pt 0.03202 -0.16839 0.02197 103 Pt -0.09491 -0.02494 -0.08852 104 Pt 0.03863 0.14060 -0.09062 105 Pt -0.24959 0.03072 0.12131 106 Pt 0.04934 0.00718 -0.07791 107 Pt -0.09070 0.11381 0.07743 108 Pt -0.01473 0.09414 -0.09296 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1784 0.0258 11.0297 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9148 0.0193 10.9373 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.5029 2.9844 11.0409 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7947 2.9681 11.0436 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1106 5.9291 11.0417 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8969 5.9203 10.9272 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3158 8.9200 10.9261 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9004 8.9222 10.9222 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.6615 -0.2251 13.6600 97 Pt -1.8207 3.1314 12.2666 98 Pt -0.7365 2.2032 14.4314 99 Pt -0.6342 4.9293 13.6464 100 Pt 1.3430 0.0395 12.1166 101 Pt 1.5859 0.8931 14.6521 102 Pt 4.0442 1.5764 15.2630 103 Pt 1.4219 5.2917 12.1259 104 Pt 3.3334 2.6030 13.0445 105 Pt 0.7859 2.6704 12.1381 106 Pt -0.1881 3.9811 16.2636 107 Pt 2.0769 2.6544 16.4982 108 Pt 1.8412 4.1668 14.4977 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt | | | PtO O Ptt | | Pt PtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:06:05 -616.82732 2 6 iter: 2 12:06:24 -2.7 -616.86983 3 3 iter: 3 12:06:43 -2.8 -616.81581 3 2 iter: 4 12:07:02 -2.9 -616.79847 3 2 iter: 5 12:07:21 -2.9 -616.85131 3 3 iter: 6 12:07:40 -3.0 -616.76542 3 3 iter: 7 12:07:59 -3.1 -616.77901 3 2 iter: 8 12:08:18 -3.3 -616.79085 3 2 iter: 9 12:08:36 -3.5 -616.78484 2 2 iter: 10 12:08:55 -3.6 -616.78585 2 2 iter: 11 12:09:14 -3.7 -616.79931 3 2 iter: 12 12:09:32 -3.7 -616.79009 3 2 iter: 13 12:09:51 -4.1 -616.78749 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -276.61088 Potential: +192.71708 External: +0.00000 XC: -548.50429 Entropy (-ST): -1.19733 Local: +16.20926 ------------------------- Free Energy: -617.38615 Zero Kelvin: -616.78749 Fermi Level: -4.58686 Total Charge: -0.000000 electrons Dipole Moment: [-13.15469195 -52.62989161 0.76767398] Forces in eV/Ang: 0 Ti -0.18355 0.26712 0.44877 1 Ti -0.06172 0.30870 -4.22792 2 O 0.01001 -0.12498 -1.12622 3 O -0.00010 -0.08970 3.79495 4 O -0.27733 -0.01945 -0.82244 5 O 0.33594 0.00948 -0.86289 6 Ti -0.09395 0.03687 -0.10821 7 Ti -0.09741 -0.56958 4.70848 8 O 0.08634 0.26176 -2.30579 9 O -0.11261 -0.02359 0.04821 10 O -1.19856 0.26184 1.09409 11 O 1.27384 -0.30966 0.61441 12 Ti 0.28434 -0.16203 -0.80845 13 Ti 0.06122 -0.00713 -4.34024 14 O -0.01502 0.00625 -1.02792 15 O -0.01918 0.01164 3.93838 16 O -0.51031 0.01388 -0.85779 17 O 0.44965 -0.01662 -0.81421 18 Ti 0.10021 0.00030 0.24850 19 Ti 0.22280 -0.02155 5.17231 20 O -0.07613 0.37198 -3.18108 21 O -0.02950 0.06258 -0.10689 22 O -0.66215 -0.11044 0.87862 23 O 0.47306 0.03937 0.95817 24 Ti -0.48715 -0.12072 0.75699 25 Ti -0.05175 0.23529 -3.94433 26 O 0.00746 0.01987 -1.17680 27 O 0.10066 -0.00596 3.65535 28 O -0.22526 -0.00683 -0.84980 29 O 0.28233 0.00911 -0.89377 30 Ti -0.12846 -0.00607 -0.25779 31 Ti -0.18725 -0.14593 3.92886 32 O 0.05311 0.01845 -1.98324 33 O -0.19807 0.00961 -0.03781 34 O -1.26342 -0.19807 1.02789 35 O 1.99057 -0.02689 -0.25365 36 Ti 0.31050 0.02094 -0.80793 37 Ti 0.05399 -0.01186 -4.34649 38 O -0.00991 -0.00015 -1.02489 39 O -0.03080 -0.00081 3.96528 40 O -0.50641 0.01575 -0.86666 41 O 0.44680 0.00809 -0.82039 42 Ti 0.12266 -0.00748 0.28051 43 Ti 0.30533 -1.26004 4.45197 44 O -0.04056 0.03577 -2.67691 45 O 0.11564 -0.05013 0.09172 46 O -1.22032 -0.13854 0.53771 47 O 0.73946 0.13743 0.98198 48 Ti -0.12343 -0.06077 0.16276 49 Ti -0.05490 -0.32089 -3.99511 50 O 0.01174 0.11893 -1.10600 51 O -0.01275 0.08676 3.84818 52 O -0.23378 0.01504 -0.84455 53 O 0.29154 -0.00096 -0.88765 54 Ti -0.08491 -0.03693 -0.11609 55 Ti -0.09157 0.17511 4.12069 56 O 0.09181 -0.21551 -2.21237 57 O 0.09655 -0.12581 -0.07482 58 O -1.25738 0.22993 1.01322 59 O 1.69471 0.00417 -0.14110 60 Ti 0.28885 0.12297 -0.78830 61 Ti 0.05409 0.01596 -4.34619 62 O -0.01505 -0.00714 -1.02808 63 O -0.01987 -0.01016 3.93337 64 O -0.50534 -0.01042 -0.86554 65 O 0.44569 -0.00390 -0.81905 66 Ti 0.09314 0.00320 0.22527 67 Ti 0.26342 1.10931 4.34063 68 O -0.07633 -0.37395 -3.20278 69 O -0.02191 0.01104 0.07450 70 O -1.12236 0.17021 0.54006 71 O 0.72937 -0.15063 0.96036 72 Ti -0.32667 -0.01408 -0.69752 73 Ti -0.06136 -0.21044 -4.27610 74 O 0.01709 -0.02471 -1.06457 75 O 0.01891 -0.01689 3.94783 76 O -0.28156 0.01122 -0.81580 77 O 0.34424 -0.02057 -0.85847 78 Ti -0.08620 0.00150 -0.14064 79 Ti -0.28132 0.47328 4.87309 80 O 0.01229 0.00527 -2.78763 81 O 0.00822 -0.04744 0.10565 82 O -1.21987 -0.27205 1.13158 83 O 1.07775 0.20001 0.72047 84 Ti 0.38942 0.00872 -0.79705 85 Ti 0.06071 0.00269 -4.33818 86 O -0.01004 0.00112 -1.02529 87 O -0.03776 -0.00089 3.95106 88 O -0.50891 -0.01663 -0.85778 89 O 0.44961 0.01174 -0.81751 90 Ti 0.07107 0.00680 0.39536 91 Ti 0.17514 0.25731 5.19255 92 O -0.03168 -0.02986 -3.44605 93 O -0.00002 -0.16755 0.07211 94 O -0.67689 0.02775 0.93417 95 O 0.49777 -0.01252 0.95418 96 Pt 0.11692 0.06457 0.06093 97 Pt -0.10042 0.02853 0.11716 98 Pt -0.00710 -0.05132 0.08429 99 Pt 0.00998 0.04388 -0.11295 100 Pt 0.12299 0.14996 -0.16701 101 Pt -0.39601 -0.06107 -0.28201 102 Pt 0.16882 -0.26821 -0.00390 103 Pt -0.04594 -0.00835 0.01319 104 Pt -0.00620 0.06388 -0.24011 105 Pt 0.16534 0.02885 0.08743 106 Pt 0.23095 0.07638 0.08561 107 Pt -0.18695 0.10377 0.21729 108 Pt -0.19799 0.26885 -0.16452 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1857 0.0244 11.0311 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9083 0.0186 10.9351 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4833 2.9809 11.0441 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8165 2.9669 11.0487 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1177 5.9206 11.0359 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8932 5.9202 10.9326 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3148 8.9191 10.9300 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9007 8.9181 10.9241 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.6313 -0.2259 13.6571 97 Pt -1.8289 3.1419 12.2968 98 Pt -0.7291 2.1945 14.4444 99 Pt -0.6261 4.9356 13.6482 100 Pt 1.3574 0.0608 12.1032 101 Pt 1.5882 0.9002 14.6275 102 Pt 4.0558 1.5384 15.2495 103 Pt 1.4139 5.2939 12.1157 104 Pt 3.3561 2.6115 13.0408 105 Pt 0.7834 2.6879 12.1427 106 Pt -0.1582 3.9764 16.2725 107 Pt 2.0929 2.6549 16.4821 108 Pt 1.8499 4.1867 14.4808 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt | | | PtO O Ptt | | Pt PtO Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:10:52 -616.84136 3 5 iter: 2 12:11:11 -3.0 -616.83852 3 2 iter: 3 12:11:30 -3.2 -616.82703 2 2 iter: 4 12:11:48 -3.3 -616.83013 3 2 iter: 5 12:12:07 -3.4 -616.82432 2 2 iter: 6 12:12:26 -3.5 -616.81727 2 2 iter: 7 12:12:45 -3.6 -616.82789 2 2 iter: 8 12:13:04 -3.8 -616.81966 3 2 iter: 9 12:13:22 -3.9 -616.82064 2 2 iter: 10 12:13:41 -4.0 -616.82428 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.30939 Potential: +190.64927 External: +0.00000 XC: -548.78507 Entropy (-ST): -1.19217 Local: +16.21700 ------------------------- Free Energy: -617.42036 Zero Kelvin: -616.82428 Fermi Level: -4.58835 Total Charge: -0.000000 electrons Dipole Moment: [-14.11951927 -54.00637606 0.76709746] Forces in eV/Ang: 0 Ti -0.19469 0.26304 0.43281 1 Ti -0.06230 0.30594 -4.22859 2 O 0.01013 -0.12459 -1.12577 3 O 0.00092 -0.08931 3.79768 4 O -0.27777 -0.02061 -0.82182 5 O 0.33645 0.00886 -0.86285 6 Ti -0.09054 0.03673 -0.11131 7 Ti -0.08572 -0.63443 4.72751 8 O 0.08267 0.26151 -2.29222 9 O -0.06749 -0.00430 0.00652 10 O -1.20129 0.26077 1.09400 11 O 1.28075 -0.30429 0.61708 12 Ti 0.28455 -0.17657 -0.81426 13 Ti 0.06094 -0.00817 -4.34044 14 O -0.01498 0.00615 -1.02750 15 O -0.01889 0.01195 3.94356 16 O -0.50952 0.01476 -0.85675 17 O 0.44850 -0.01683 -0.81350 18 Ti 0.09899 -0.00051 0.24379 19 Ti 0.21413 -0.09936 5.19035 20 O -0.06912 0.36918 -3.18412 21 O -0.00848 0.05693 -0.06319 22 O -0.67046 -0.10518 0.88769 23 O 0.47408 0.03499 0.95676 24 Ti -0.47925 -0.12875 0.74630 25 Ti -0.05193 0.23697 -3.94281 26 O 0.00728 0.01890 -1.17653 27 O 0.10186 -0.00566 3.65007 28 O -0.22660 -0.00698 -0.85006 29 O 0.28252 0.00888 -0.89295 30 Ti -0.12348 -0.00586 -0.25681 31 Ti -0.18666 -0.12543 3.87711 32 O 0.05948 0.01029 -1.96347 33 O -0.14149 0.07245 -0.19986 34 O -1.27697 -0.17780 1.04357 35 O 1.97881 -0.02965 -0.26999 36 Ti 0.30596 0.02226 -0.81919 37 Ti 0.05316 -0.01202 -4.34775 38 O -0.00976 -0.00040 -1.02440 39 O -0.03034 -0.00096 3.96944 40 O -0.50512 0.01634 -0.86564 41 O 0.44594 0.00776 -0.82060 42 Ti 0.11882 -0.00685 0.27130 43 Ti 0.30451 -1.22014 4.44033 44 O -0.05023 0.02275 -2.66031 45 O -0.03070 -0.04725 0.02858 46 O -1.22337 -0.13180 0.55938 47 O 0.75488 0.16094 0.99537 48 Ti -0.14355 -0.04859 0.14750 49 Ti -0.05508 -0.31895 -3.99200 50 O 0.01163 0.11848 -1.10590 51 O -0.01181 0.08561 3.85455 52 O -0.23479 0.01389 -0.84444 53 O 0.29145 -0.00181 -0.88754 54 Ti -0.08149 -0.03573 -0.11514 55 Ti -0.07900 0.10002 4.03462 56 O 0.09426 -0.22032 -2.22741 57 O 0.06322 -0.04273 0.02211 58 O -1.27141 0.20154 1.03025 59 O 1.69388 0.01079 -0.15241 60 Ti 0.28788 0.14261 -0.79291 61 Ti 0.05305 0.01669 -4.34698 62 O -0.01496 -0.00702 -1.02770 63 O -0.01972 -0.01061 3.93792 64 O -0.50410 -0.01168 -0.86511 65 O 0.44518 -0.00405 -0.81929 66 Ti 0.09215 0.00412 0.22142 67 Ti 0.26888 1.15803 4.41003 68 O -0.07244 -0.37837 -3.18569 69 O -0.00793 -0.01746 -0.04024 70 O -1.12748 0.16172 0.56010 71 O 0.74604 -0.17356 0.97621 72 Ti -0.33135 -0.02046 -0.70214 73 Ti -0.06133 -0.21097 -4.27476 74 O 0.01696 -0.02376 -1.06386 75 O 0.01931 -0.01610 3.94999 76 O -0.28180 0.01243 -0.81546 77 O 0.34425 -0.01952 -0.85868 78 Ti -0.08382 0.00094 -0.14695 79 Ti -0.27464 0.51736 4.89199 80 O 0.01405 0.00892 -2.76659 81 O 0.00197 -0.05426 0.01153 82 O -1.22244 -0.27202 1.13191 83 O 1.09281 0.19457 0.73006 84 Ti 0.39329 0.00376 -0.79679 85 Ti 0.06026 0.00313 -4.33790 86 O -0.00991 0.00141 -1.02549 87 O -0.03799 -0.00053 3.95206 88 O -0.50811 -0.01696 -0.85696 89 O 0.44850 0.01257 -0.81691 90 Ti 0.07042 0.00586 0.39329 91 Ti 0.17312 0.19971 5.23761 92 O -0.03193 -0.01765 -3.44029 93 O 0.00850 -0.09718 0.02879 94 O -0.67125 0.02166 0.93451 95 O 0.48772 -0.01518 0.95058 96 Pt -0.09548 -0.04169 -0.01887 97 Pt -0.02635 -0.03714 0.08931 98 Pt -0.06486 0.06193 0.14304 99 Pt -0.04360 0.10159 -0.00495 100 Pt 0.05570 0.06602 -0.18780 101 Pt -0.13441 0.03837 -0.05719 102 Pt 0.00349 -0.08126 -0.02873 103 Pt 0.05383 0.13681 -0.07001 104 Pt -0.05618 0.00570 0.00447 105 Pt 0.09180 -0.06961 0.10465 106 Pt 0.11710 0.11142 0.00538 107 Pt -0.00804 0.04305 0.01288 108 Pt -0.07170 0.04726 0.03848 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1875 0.0234 11.0313 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9033 0.0249 10.9350 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4664 2.9806 11.0391 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8095 2.9606 11.0513 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1206 5.9154 11.0357 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8891 5.9173 10.9341 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3143 8.9106 10.9265 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9014 8.9077 10.9273 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.6507 -0.2094 13.6063 97 Pt -1.8652 3.1644 12.3397 98 Pt -0.7759 2.1911 14.4715 99 Pt -0.6477 4.9821 13.6358 100 Pt 1.3626 0.1005 12.0817 101 Pt 1.5323 0.9059 14.6294 102 Pt 4.0017 1.5380 15.2558 103 Pt 1.3865 5.3165 12.0940 104 Pt 3.3196 2.6465 13.0488 105 Pt 0.7460 2.7071 12.1673 106 Pt -0.2050 4.0074 16.2716 107 Pt 2.0331 2.6761 16.4745 108 Pt 1.7984 4.2199 14.4825 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt | | | PtO O PtPt | | PtPt O Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:14:42 -616.83278 3 5 iter: 2 12:15:01 -2.9 -616.91927 3 3 iter: 3 12:15:19 -3.1 -616.88184 3 2 iter: 4 12:15:38 -3.2 -616.85061 3 2 iter: 5 12:15:57 -3.2 -616.89307 3 2 iter: 6 12:16:16 -3.2 -616.88179 3 2 iter: 7 12:16:34 -3.4 -616.84943 3 2 iter: 8 12:16:53 -3.6 -616.85653 3 2 iter: 9 12:17:12 -3.8 -616.86616 3 2 iter: 10 12:17:30 -3.9 -616.86086 2 1 iter: 11 12:17:49 -4.1 -616.85612 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -275.63494 Potential: +191.75592 External: +0.00000 XC: -548.58894 Entropy (-ST): -1.19989 Local: +16.21179 ------------------------- Free Energy: -617.45607 Zero Kelvin: -616.85612 Fermi Level: -4.59090 Total Charge: -0.000000 electrons Dipole Moment: [-14.9856791 -58.02259762 0.74590484] Forces in eV/Ang: 0 Ti -0.20972 0.25788 0.44843 1 Ti -0.06188 0.30878 -4.22511 2 O 0.00976 -0.12497 -1.12829 3 O 0.00630 -0.09000 3.78912 4 O -0.27247 -0.01934 -0.82201 5 O 0.33079 0.00772 -0.86228 6 Ti -0.09455 0.03700 -0.11514 7 Ti -0.09648 -0.67051 4.71731 8 O 0.08068 0.24575 -2.28161 9 O 0.03802 -0.01728 -0.03316 10 O -1.21223 0.25684 1.09900 11 O 1.29561 -0.32693 0.59857 12 Ti 0.28852 -0.15270 -0.81373 13 Ti 0.06137 -0.00863 -4.34264 14 O -0.01510 0.00520 -1.02707 15 O -0.01939 0.01051 3.94324 16 O -0.51007 0.01419 -0.85587 17 O 0.44907 -0.01491 -0.81308 18 Ti 0.10320 0.00248 0.23694 19 Ti 0.21482 -0.15779 5.30362 20 O -0.06496 0.34466 -3.18611 21 O 0.01143 -0.08843 -0.02447 22 O -0.70927 -0.09994 0.89921 23 O 0.49769 0.02885 0.96307 24 Ti -0.43486 -0.14533 0.77410 25 Ti -0.05288 0.23353 -3.94077 26 O 0.00759 0.01654 -1.17825 27 O 0.10021 -0.00503 3.63932 28 O -0.22137 -0.00815 -0.84962 29 O 0.27798 0.00554 -0.89270 30 Ti -0.12737 -0.00305 -0.24896 31 Ti -0.19534 -0.07060 3.85009 32 O 0.06462 -0.01133 -1.98575 33 O -0.09541 0.04367 -0.06189 34 O -1.28511 -0.17344 1.05247 35 O 1.96783 -0.00193 -0.28788 36 Ti 0.32077 0.02457 -0.81590 37 Ti 0.05421 -0.00845 -4.34875 38 O -0.01001 -0.00174 -1.02433 39 O -0.03108 -0.00172 3.96449 40 O -0.50660 0.01254 -0.86539 41 O 0.44675 0.00509 -0.82053 42 Ti 0.12212 -0.00234 0.28230 43 Ti 0.30913 -1.12510 4.41096 44 O -0.05080 0.01349 -2.66373 45 O 0.08359 0.03872 0.03608 46 O -1.23229 -0.10475 0.58800 47 O 0.72838 0.15537 0.98089 48 Ti -0.15947 -0.01773 0.18595 49 Ti -0.05689 -0.30827 -3.98555 50 O 0.01116 0.11910 -1.10987 51 O -0.00905 0.08269 3.84509 52 O -0.22960 0.01129 -0.84530 53 O 0.28706 -0.00265 -0.88904 54 Ti -0.08499 -0.03629 -0.09806 55 Ti -0.09473 0.13533 3.99737 56 O 0.09792 -0.22156 -2.24268 57 O 0.02248 0.01080 0.00545 58 O -1.27555 0.19158 1.03721 59 O 1.71405 -0.02038 -0.18441 60 Ti 0.29371 0.14332 -0.78789 61 Ti 0.05456 0.01650 -4.34553 62 O -0.01502 -0.00570 -1.02776 63 O -0.02015 -0.01000 3.93343 64 O -0.50621 -0.01168 -0.86671 65 O 0.44684 -0.00410 -0.82085 66 Ti 0.09658 -0.00187 0.22915 67 Ti 0.28283 1.09536 4.47033 68 O -0.07182 -0.37522 -3.19476 69 O 0.00598 -0.00018 -0.05761 70 O -1.15618 0.12462 0.59709 71 O 0.72707 -0.17570 0.96872 72 Ti -0.31335 -0.04374 -0.69614 73 Ti -0.06086 -0.22103 -4.26662 74 O 0.01722 -0.02182 -1.06479 75 O 0.01725 -0.01432 3.94455 76 O -0.27731 0.01387 -0.81676 77 O 0.33850 -0.01511 -0.85859 78 Ti -0.08757 -0.00085 -0.14414 79 Ti -0.28153 0.40451 4.84376 80 O 0.01441 0.02735 -2.78447 81 O 0.00995 0.07112 0.09497 82 O -1.20896 -0.27253 1.12659 83 O 1.09804 0.20403 0.71354 84 Ti 0.38891 -0.02019 -0.79480 85 Ti 0.06062 0.00016 -4.33823 86 O -0.01017 0.00239 -1.02524 87 O -0.03776 0.00108 3.95069 88 O -0.50943 -0.01286 -0.85622 89 O 0.45001 0.01342 -0.81750 90 Ti 0.07446 0.00285 0.38019 91 Ti 0.18387 0.11732 5.24395 92 O -0.03341 -0.00084 -3.42435 93 O 0.01275 0.09800 -0.04293 94 O -0.67065 0.01564 0.92744 95 O 0.47431 -0.01362 0.94407 96 Pt -0.07921 -0.01069 -0.01955 97 Pt -0.09884 0.00374 -0.04086 98 Pt -0.08195 0.08108 0.19295 99 Pt -0.07546 0.07998 -0.03539 100 Pt -0.06892 0.04686 -0.01135 101 Pt -0.04373 0.00031 -0.05621 102 Pt -0.13497 -0.00621 -0.06414 103 Pt 0.09973 0.04931 0.01583 104 Pt -0.07763 -0.03946 -0.03727 105 Pt 0.07409 0.03470 0.00478 106 Pt 0.05812 0.07359 -0.06527 107 Pt 0.06864 -0.00956 0.03646 108 Pt -0.02494 0.02583 -0.00888 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1891 0.0223 11.0314 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8986 0.0307 10.9349 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4505 2.9803 11.0344 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8029 2.9546 11.0538 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1232 5.9105 11.0355 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8852 5.9146 10.9354 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3138 8.9027 10.9231 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9020 8.8979 10.9303 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.6689 -0.1939 13.5585 97 Pt -1.8993 3.1855 12.3800 98 Pt -0.8199 2.1879 14.4970 99 Pt -0.6680 5.0259 13.6241 100 Pt 1.3675 0.1378 12.0615 101 Pt 1.4797 0.9111 14.6312 102 Pt 3.9508 1.5377 15.2617 103 Pt 1.3608 5.3377 12.0736 104 Pt 3.2853 2.6795 13.0564 105 Pt 0.7107 2.7251 12.1905 106 Pt -0.2491 4.0365 16.2708 107 Pt 1.9768 2.6960 16.4674 108 Pt 1.7499 4.2511 14.4842 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt Pt | | | Pt O O Pt | | PtPt O Ti O O Ti O | | Ti| Pt Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:18:49 -617.30561 4 5 iter: 2 12:19:09 -2.6 -616.88202 4 4 iter: 3 12:19:28 -3.1 -616.87664 2 2 iter: 4 12:19:46 -3.2 -616.88225 2 2 iter: 5 12:20:05 -3.3 -616.86534 3 2 iter: 6 12:20:24 -3.3 -616.90093 3 2 iter: 7 12:20:43 -3.4 -616.87143 3 2 iter: 8 12:21:01 -3.7 -616.86714 2 2 iter: 9 12:21:20 -3.8 -616.87589 2 2 iter: 10 12:21:39 -4.0 -616.87470 2 2 iter: 11 12:21:57 -4.1 -616.87406 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.54583 Potential: +193.43077 External: +0.00000 XC: -548.37779 Entropy (-ST): -1.18281 Local: +16.21020 ------------------------- Free Energy: -617.46546 Zero Kelvin: -616.87406 Fermi Level: -4.59560 Total Charge: -0.000000 electrons Dipole Moment: [-16.37752175 -61.51475781 0.75061548] Forces in eV/Ang: 0 Ti -0.22174 0.24631 0.46140 1 Ti -0.05987 0.30956 -4.22178 2 O 0.00907 -0.12454 -1.13039 3 O 0.01172 -0.08911 3.78544 4 O -0.26863 -0.01732 -0.82204 5 O 0.32548 0.00656 -0.86156 6 Ti -0.09598 0.03566 -0.12062 7 Ti -0.10865 -0.69931 4.69972 8 O 0.07887 0.22989 -2.26781 9 O 0.13011 -0.03624 -0.06071 10 O -1.22176 0.25287 1.10478 11 O 1.30778 -0.34844 0.58345 12 Ti 0.29147 -0.13104 -0.81925 13 Ti 0.06026 -0.00913 -4.34583 14 O -0.01501 0.00440 -1.02663 15 O -0.01954 0.00913 3.94844 16 O -0.50919 0.01357 -0.85478 17 O 0.44936 -0.01240 -0.81242 18 Ti 0.10482 0.00491 0.22860 19 Ti 0.21388 -0.20989 5.39121 20 O -0.05980 0.32063 -3.18288 21 O 0.03272 -0.23511 0.00641 22 O -0.74616 -0.09485 0.91100 23 O 0.52019 0.02344 0.97006 24 Ti -0.39639 -0.15301 0.79416 25 Ti -0.05256 0.22925 -3.93947 26 O 0.00792 0.01364 -1.17950 27 O 0.09712 -0.00521 3.63574 28 O -0.21825 -0.00903 -0.84915 29 O 0.27427 0.00252 -0.89220 30 Ti -0.12854 0.00056 -0.24210 31 Ti -0.20024 -0.02046 3.82128 32 O 0.06899 -0.03295 -2.00220 33 O -0.10315 0.01729 0.07262 34 O -1.29152 -0.16873 1.06196 35 O 1.95548 0.02495 -0.30322 36 Ti 0.33005 0.02578 -0.81826 37 Ti 0.05397 -0.00559 -4.35047 38 O -0.01001 -0.00305 -1.02412 39 O -0.03141 -0.00244 3.96564 40 O -0.50669 0.00909 -0.86477 41 O 0.44737 0.00284 -0.82030 42 Ti 0.12308 0.00137 0.28951 43 Ti 0.30753 -1.02684 4.37991 44 O -0.05113 0.00521 -2.66054 45 O 0.18679 0.11379 0.05293 46 O -1.24115 -0.08172 0.61182 47 O 0.70363 0.15023 0.96799 48 Ti -0.17788 0.00893 0.20932 49 Ti -0.05660 -0.29400 -3.97823 50 O 0.01035 0.11878 -1.11382 51 O -0.00583 0.07939 3.83883 52 O -0.22648 0.00797 -0.84628 53 O 0.28318 -0.00353 -0.89038 54 Ti -0.08597 -0.03524 -0.08053 55 Ti -0.10890 0.16546 3.95364 56 O 0.10100 -0.22133 -2.25342 57 O -0.01219 0.05647 -0.01418 58 O -1.27678 0.18146 1.04525 59 O 1.72969 -0.05409 -0.21361 60 Ti 0.29453 0.14542 -0.78948 61 Ti 0.05394 0.01695 -4.34474 62 O -0.01484 -0.00465 -1.02768 63 O -0.02010 -0.00949 3.93441 64 O -0.50689 -0.01176 -0.86791 65 O 0.44845 -0.00485 -0.82233 66 Ti 0.09898 -0.00633 0.23340 67 Ti 0.29203 1.02794 4.51777 68 O -0.07048 -0.37114 -3.19822 69 O 0.01880 0.01809 -0.07399 70 O -1.18428 0.09230 0.62698 71 O 0.70992 -0.17807 0.96286 72 Ti -0.29168 -0.06337 -0.69606 73 Ti -0.05862 -0.23196 -4.25728 74 O 0.01728 -0.01898 -1.06574 75 O 0.01499 -0.01196 3.94279 76 O -0.27396 0.01535 -0.81809 77 O 0.33251 -0.01084 -0.85832 78 Ti -0.08960 -0.00368 -0.14240 79 Ti -0.28628 0.28883 4.78589 80 O 0.01532 0.04478 -2.79690 81 O 0.02827 0.19788 0.17224 82 O -1.19525 -0.27293 1.12292 83 O 1.10253 0.21749 0.69728 84 Ti 0.38226 -0.04232 -0.79913 85 Ti 0.05893 -0.00268 -4.33934 86 O -0.01010 0.00352 -1.02502 87 O -0.03714 0.00274 3.95498 88 O -0.50901 -0.00899 -0.85520 89 O 0.45119 0.01405 -0.81784 90 Ti 0.07665 -0.00020 0.36471 91 Ti 0.19282 0.04407 5.23792 92 O -0.03464 0.01414 -3.40336 93 O -0.00099 0.28383 -0.11186 94 O -0.67218 0.01095 0.92178 95 O 0.46312 -0.01234 0.93932 96 Pt -0.10595 0.03795 -0.06391 97 Pt -0.15636 0.00404 -0.18237 98 Pt -0.08798 0.07291 0.22445 99 Pt -0.12399 0.08545 -0.04116 100 Pt -0.20213 0.03754 0.14043 101 Pt 0.08564 -0.00195 -0.05593 102 Pt -0.23747 0.07831 -0.10513 103 Pt 0.15239 0.00628 0.08191 104 Pt -0.07405 -0.08813 -0.05530 105 Pt 0.02566 0.08290 -0.08014 106 Pt -0.00812 0.06801 -0.14181 107 Pt 0.16051 -0.06394 0.03231 108 Pt 0.03629 -0.00340 -0.01945 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2105 0.0203 11.0297 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.8982 0.0206 10.9328 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4179 2.9789 11.0401 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7724 2.9532 11.0592 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1174 5.9087 11.0310 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8806 5.9126 10.9312 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3180 8.9098 10.9362 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9015 8.9076 10.9234 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.7464 -0.1379 13.4378 97 Pt -2.0053 3.2313 12.4471 98 Pt -0.9335 2.1921 14.5417 99 Pt -0.7438 5.1178 13.5681 100 Pt 1.3619 0.2183 12.0410 101 Pt 1.3549 0.9143 14.6399 102 Pt 3.8017 1.5806 15.2741 103 Pt 1.3162 5.3665 12.0389 104 Pt 3.1802 2.7319 13.0549 105 Pt 0.6054 2.7650 12.2229 106 Pt -0.3835 4.1055 16.2266 107 Pt 1.8264 2.7453 16.4679 108 Pt 1.6314 4.3169 14.4856 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt | | | Pt O O PtPt | | PtPt O Ti O O Ti O | | Ti| PtO Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:22:58 -617.09036 3 6 iter: 2 12:23:17 -2.7 -616.94088 3 3 iter: 3 12:23:36 -2.8 -616.94508 3 2 iter: 4 12:23:55 -2.9 -616.93810 3 2 iter: 5 12:24:14 -3.0 -616.92761 3 2 iter: 6 12:24:33 -3.1 -616.93454 3 3 iter: 7 12:24:51 -3.3 -616.91629 2 2 iter: 8 12:25:10 -3.5 -616.93053 3 2 iter: 9 12:25:29 -3.6 -616.92296 2 2 iter: 10 12:25:48 -3.8 -616.91634 2 2 iter: 11 12:26:06 -3.8 -616.92364 2 2 iter: 12 12:26:25 -4.0 -616.92011 2 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.33863 Potential: +195.80480 External: +0.00000 XC: -548.01120 Entropy (-ST): -1.17722 Local: +16.21353 ------------------------- Free Energy: -617.50872 Zero Kelvin: -616.92011 Fermi Level: -4.60372 Total Charge: -0.000000 electrons Dipole Moment: [-24.39548673 -68.06047557 0.73604559] Forces in eV/Ang: 0 Ti -0.25093 0.14768 0.49067 1 Ti -0.05891 0.30920 -4.21384 2 O 0.00815 -0.12436 -1.13461 3 O 0.01966 -0.08426 3.78029 4 O -0.26081 -0.01625 -0.82417 5 O 0.31735 0.00774 -0.86180 6 Ti -0.10252 0.03374 -0.10444 7 Ti -0.12530 -0.78348 4.82498 8 O 0.07019 0.24841 -2.30570 9 O -0.05234 0.01441 0.03910 10 O -1.17209 0.23950 1.08307 11 O 1.29544 -0.36175 0.57322 12 Ti 0.27662 -0.15672 -0.81232 13 Ti 0.06169 -0.00800 -4.34329 14 O -0.01495 0.00524 -1.02660 15 O -0.01955 0.01054 3.94503 16 O -0.51183 0.01479 -0.85536 17 O 0.45088 -0.01032 -0.81222 18 Ti 0.10915 0.00130 0.23223 19 Ti 0.22122 -0.19062 5.17809 20 O -0.05802 0.32853 -3.18539 21 O 0.06738 -0.04635 0.09442 22 O -0.73348 -0.08648 0.90049 23 O 0.49346 0.02651 0.95942 24 Ti -0.35869 -0.13770 0.79995 25 Ti -0.05115 0.22820 -3.93553 26 O 0.00794 0.01019 -1.18482 27 O 0.09494 -0.00832 3.62125 28 O -0.21090 -0.00659 -0.84969 29 O 0.26388 0.00764 -0.89199 30 Ti -0.13174 0.00060 -0.23710 31 Ti -0.19808 0.00683 3.88474 32 O 0.07988 -0.03644 -1.99923 33 O 0.00127 0.04540 -0.08996 34 O -1.29024 -0.11806 1.07044 35 O 1.95252 0.04588 -0.28137 36 Ti 0.33700 0.01578 -0.82246 37 Ti 0.05249 -0.00935 -4.34944 38 O -0.00980 -0.00141 -1.02321 39 O -0.03075 -0.00126 3.96687 40 O -0.50652 0.01318 -0.86441 41 O 0.44977 0.00474 -0.82162 42 Ti 0.12866 -0.00135 0.27070 43 Ti 0.31441 -1.03077 4.43391 44 O -0.04701 0.00462 -2.60992 45 O 0.19897 0.08805 -0.04899 46 O -1.31844 -0.02860 0.64722 47 O 0.69888 0.13423 0.95499 48 Ti -0.22185 0.05648 0.24211 49 Ti -0.05438 -0.27503 -3.96373 50 O 0.00903 0.11841 -1.12244 51 O 0.00149 0.07479 3.82501 52 O -0.21633 0.00375 -0.84549 53 O 0.27039 -0.00601 -0.88928 54 Ti -0.09139 -0.03170 -0.07962 55 Ti -0.14749 0.11045 3.96487 56 O 0.10890 -0.23164 -2.29451 57 O -0.02801 0.08969 0.04131 58 O -1.30394 0.15654 1.07605 59 O 1.76548 -0.10850 -0.26861 60 Ti 0.30465 0.14256 -0.79642 61 Ti 0.05162 0.01532 -4.34690 62 O -0.01444 -0.00556 -1.02674 63 O -0.02091 -0.00969 3.93815 64 O -0.50608 -0.01288 -0.86636 65 O 0.45114 -0.00564 -0.82287 66 Ti 0.10533 -0.00195 0.21910 67 Ti 0.30938 0.91329 4.45751 68 O -0.06964 -0.36905 -3.19053 69 O 0.02812 0.07557 0.06610 70 O -1.26705 0.03456 0.66135 71 O 0.68112 -0.16173 0.94115 72 Ti -0.25681 -0.03658 -0.68544 73 Ti -0.05765 -0.25091 -4.23887 74 O 0.01736 -0.01479 -1.06877 75 O 0.01242 -0.01051 3.93156 76 O -0.26404 0.01609 -0.81956 77 O 0.32053 -0.01463 -0.85929 78 Ti -0.09619 -0.00440 -0.13681 79 Ti -0.30425 0.50357 4.96810 80 O 0.01508 0.03433 -2.77235 81 O 0.00539 0.05926 -0.16527 82 O -1.19458 -0.27623 1.12511 83 O 1.12936 0.26415 0.66265 84 Ti 0.36653 -0.00419 -0.79532 85 Ti 0.05932 0.00104 -4.33980 86 O -0.01057 0.00228 -1.02484 87 O -0.03655 0.00058 3.95281 88 O -0.51032 -0.01288 -0.85494 89 O 0.45287 0.01234 -0.81785 90 Ti 0.08276 0.00073 0.37232 91 Ti 0.21752 0.12014 5.17473 92 O -0.03692 -0.00627 -3.41593 93 O 0.00334 0.09001 0.05596 94 O -0.71411 0.00800 0.92016 95 O 0.47586 -0.01827 0.94429 96 Pt -0.10227 0.15752 -0.03185 97 Pt -0.00163 -0.03766 -0.17273 98 Pt -0.11904 0.01026 0.05940 99 Pt -0.06425 0.10406 -0.02600 100 Pt -0.10868 -0.02480 0.08788 101 Pt 0.14182 0.03440 -0.08031 102 Pt -0.21809 0.08197 -0.12029 103 Pt 0.13629 -0.00735 0.16128 104 Pt -0.12390 -0.10855 0.10756 105 Pt -0.02252 0.13256 -0.11175 106 Pt -0.09105 0.09757 -0.12459 107 Pt 0.15632 -0.09561 -0.06436 108 Pt 0.10667 -0.15356 -0.04824 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2033 0.0204 11.0355 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9076 0.0145 10.9360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3963 2.9809 11.0369 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7493 2.9580 11.0554 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1135 5.9145 11.0319 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8803 5.9209 10.9351 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3247 8.9172 10.9321 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9009 8.9142 10.9268 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.8444 -0.0603 13.3454 97 Pt -2.0778 3.2527 12.4763 98 Pt -1.0316 2.2077 14.5589 99 Pt -0.8129 5.2049 13.5009 100 Pt 1.3309 0.2633 12.0298 101 Pt 1.2529 0.9158 14.6351 102 Pt 3.6686 1.6291 15.2846 103 Pt 1.3052 5.3920 12.0284 104 Pt 3.0788 2.7502 13.0453 105 Pt 0.5141 2.7909 12.2248 106 Pt -0.5078 4.1787 16.1631 107 Pt 1.6934 2.7833 16.4712 108 Pt 1.5328 4.3432 14.4756 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt| | Pt Pt | | | | | Pt Pt | | | O O PtPt | | PtPt O Ti O O Ti O | | Ti| PtO Ti O Pt | | Pt O Ti O O Ti O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:27:26 -617.03352 3 6 iter: 2 12:27:45 -2.8 -616.99566 3 2 iter: 3 12:28:04 -3.0 -616.98794 2 2 iter: 4 12:28:22 -3.0 -616.98458 2 2 iter: 5 12:28:41 -3.1 -616.98002 2 2 iter: 6 12:29:00 -3.3 -616.98514 3 3 iter: 7 12:29:19 -3.5 -616.97103 3 2 iter: 8 12:29:38 -3.6 -616.97162 2 2 iter: 9 12:29:56 -3.7 -616.97679 2 2 iter: 10 12:30:15 -3.8 -616.97041 3 2 iter: 11 12:30:34 -4.0 -616.97540 2 2 iter: 12 12:30:52 -4.1 -616.97338 2 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.36806 Potential: +195.74586 External: +0.00000 XC: -547.97294 Entropy (-ST): -1.17708 Local: +16.21030 ------------------------- Free Energy: -617.56192 Zero Kelvin: -616.97338 Fermi Level: -4.60963 Total Charge: -0.000000 electrons Dipole Moment: [-36.19880898 -74.98035493 0.72890284] Forces in eV/Ang: 0 Ti -0.29561 0.08320 0.48557 1 Ti -0.05807 0.31730 -4.20403 2 O 0.00716 -0.12698 -1.13894 3 O 0.02372 -0.08353 3.77290 4 O -0.25328 -0.01500 -0.82629 5 O 0.30874 0.01053 -0.86203 6 Ti -0.10851 0.03220 -0.09314 7 Ti -0.16551 -0.63490 4.83853 8 O 0.07526 0.25970 -2.30171 9 O -0.12617 0.05483 -0.02668 10 O -1.14284 0.25555 1.07636 11 O 1.28226 -0.37591 0.56218 12 Ti 0.27784 -0.18213 -0.81343 13 Ti 0.06269 -0.01001 -4.34266 14 O -0.01460 0.00729 -1.02614 15 O -0.01959 0.01262 3.94573 16 O -0.51453 0.01759 -0.85569 17 O 0.45344 -0.00798 -0.81260 18 Ti 0.11322 -0.00468 0.22805 19 Ti 0.24273 -0.26031 5.14603 20 O -0.06580 0.35283 -3.16679 21 O 0.07861 0.08770 0.11323 22 O -0.72649 -0.09181 0.88568 23 O 0.48755 0.04185 0.96100 24 Ti -0.35346 -0.10571 0.74839 25 Ti -0.04826 0.23309 -3.92156 26 O 0.00754 0.01019 -1.19157 27 O 0.09419 -0.01169 3.59873 28 O -0.20221 -0.00575 -0.84992 29 O 0.25188 0.01234 -0.89110 30 Ti -0.13639 -0.00039 -0.23934 31 Ti -0.22398 -0.09578 3.95969 32 O 0.08700 -0.02134 -2.01918 33 O 0.09833 0.02629 0.00041 34 O -1.30775 -0.09909 1.08931 35 O 1.96070 0.05176 -0.27271 36 Ti 0.34668 0.02094 -0.82984 37 Ti 0.04974 -0.01286 -4.35230 38 O -0.00947 -0.00109 -1.02232 39 O -0.03024 -0.00131 3.97280 40 O -0.50662 0.01669 -0.86247 41 O 0.45336 0.00561 -0.82188 42 Ti 0.13566 -0.00302 0.24080 43 Ti 0.34579 -1.10426 4.45077 44 O -0.04401 0.00480 -2.58452 45 O 0.09009 0.01834 -0.08152 46 O -1.38805 0.00001 0.64057 47 O 0.70712 0.11029 0.95376 48 Ti -0.23947 0.05854 0.26074 49 Ti -0.05070 -0.27845 -3.94910 50 O 0.00822 0.12100 -1.12683 51 O 0.00280 0.07614 3.81790 52 O -0.20663 0.00407 -0.84540 53 O 0.25798 -0.00847 -0.88759 54 Ti -0.09744 -0.03027 -0.08417 55 Ti -0.20783 0.15429 3.96268 56 O 0.11304 -0.22876 -2.28537 57 O 0.02011 0.04302 0.01271 58 O -1.32213 0.14155 1.09612 59 O 1.79017 -0.11489 -0.29983 60 Ti 0.31843 0.15285 -0.79893 61 Ti 0.04888 0.01782 -4.35040 62 O -0.01400 -0.00745 -1.02634 63 O -0.02154 -0.01109 3.93966 64 O -0.50549 -0.01509 -0.86380 65 O 0.45390 -0.00556 -0.82199 66 Ti 0.11041 0.00525 0.20291 67 Ti 0.32719 1.05259 4.46338 68 O -0.07161 -0.39117 -3.16214 69 O 0.03904 -0.05218 0.01998 70 O -1.33724 0.01800 0.66898 71 O 0.66958 -0.13880 0.92850 72 Ti -0.24622 -0.00739 -0.67689 73 Ti -0.05719 -0.26174 -4.22906 74 O 0.01703 -0.01411 -1.07128 75 O 0.01117 -0.01146 3.92364 76 O -0.25605 0.01498 -0.82126 77 O 0.31066 -0.01875 -0.85953 78 Ti -0.10266 -0.00338 -0.12306 79 Ti -0.30812 0.53762 4.95305 80 O 0.01260 0.01664 -2.80414 81 O 0.00780 -0.05023 -0.07802 82 O -1.18986 -0.28182 1.12343 83 O 1.14931 0.28886 0.64426 84 Ti 0.36534 0.00269 -0.79403 85 Ti 0.05989 0.00367 -4.33980 86 O -0.01080 0.00198 -1.02461 87 O -0.03614 0.00012 3.95238 88 O -0.51190 -0.01624 -0.85433 89 O 0.45504 0.01023 -0.81767 90 Ti 0.08832 0.00192 0.37939 91 Ti 0.23748 0.24788 5.22681 92 O -0.04034 -0.00470 -3.40786 93 O 0.01141 -0.01468 -0.03420 94 O -0.73184 0.01615 0.91404 95 O 0.47267 -0.01801 0.94478 96 Pt -0.03889 0.11341 -0.11424 97 Pt 0.05113 0.06753 -0.13643 98 Pt -0.04776 0.09479 0.10251 99 Pt 0.03438 -0.02648 -0.00514 100 Pt -0.05862 -0.03517 0.05583 101 Pt 0.07064 0.03848 -0.11627 102 Pt -0.08725 0.00929 -0.10509 103 Pt 0.00940 -0.05254 0.18568 104 Pt -0.01162 -0.05376 0.09747 105 Pt 0.05810 0.19027 -0.03830 106 Pt -0.07669 0.09536 -0.09146 107 Pt 0.00910 -0.06590 -0.12623 108 Pt 0.05466 -0.13640 -0.09837 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1647 0.0264 11.0381 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9295 0.0195 10.9517 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3879 2.9891 11.0347 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7242 2.9645 11.0435 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1186 5.9233 11.0348 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8848 5.9201 10.9355 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3356 8.9183 10.9337 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9016 8.9180 10.9192 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -0.9780 0.0501 13.2111 97 Pt -2.1484 3.3209 12.4887 98 Pt -1.1457 2.2506 14.5849 99 Pt -0.8870 5.3158 13.4169 100 Pt 1.2696 0.3041 12.0136 101 Pt 1.1349 0.9162 14.5972 102 Pt 3.5203 1.6823 15.2762 103 Pt 1.3005 5.4303 12.0235 104 Pt 2.9707 2.7550 13.0245 105 Pt 0.4105 2.8226 12.2220 106 Pt -0.6534 4.2974 16.0610 107 Pt 1.5400 2.8307 16.4452 108 Pt 1.4220 4.3636 14.4273 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt| Pt | | | | | Pt Pt | | | O O PtPt | | Pt Pt O Ti O O Ti O | | PtTi| PtO Ti O Pt | | O Ti O O TiPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:31:56 -639.00662 7 16 iter: 2 12:32:19 -1.5 -625.83392 11 19 iter: 3 12:32:39 -1.7 -622.10410 9 9 iter: 4 12:32:59 -2.0 -619.59595 5 5 iter: 5 12:33:18 -2.1 -618.00249 4 5 iter: 6 12:33:37 -2.1 -617.83025 4 4 iter: 7 12:33:56 -2.4 -617.31927 3 3 iter: 8 12:34:15 -2.5 -617.27641 3 3 iter: 9 12:34:34 -2.6 -617.15681 3 3 iter: 10 12:34:53 -2.7 -617.05002 3 3 iter: 11 12:35:12 -2.8 -617.02325 3 3 iter: 12 12:35:31 -2.9 -617.01708 3 3 iter: 13 12:35:50 -3.1 -617.00773 2 2 iter: 14 12:36:08 -3.2 -617.01181 3 3 iter: 15 12:36:27 -3.3 -617.00943 3 2 iter: 16 12:36:46 -3.4 -617.01201 3 2 iter: 17 12:37:04 -3.6 -617.01452 2 2 iter: 18 12:37:23 -3.7 -617.01490 2 2 iter: 19 12:37:42 -3.9 -617.01829 2 2 iter: 20 12:38:00 -4.0 -617.01601 2 1 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.39363 Potential: +192.94066 External: +0.00000 XC: -548.26913 Entropy (-ST): -1.19387 Local: +16.30303 ------------------------- Free Energy: -617.61294 Zero Kelvin: -617.01601 Fermi Level: -4.61338 Total Charge: -0.000000 electrons Dipole Moment: [-52.30159231 -85.1882302 0.72262394] Forces in eV/Ang: 0 Ti -0.40321 0.03079 0.41897 1 Ti -0.05467 0.34321 -4.18942 2 O 0.00585 -0.13400 -1.14612 3 O 0.03084 -0.08663 3.76658 4 O -0.24088 -0.01504 -0.82706 5 O 0.29294 0.00966 -0.86099 6 Ti -0.11492 0.02976 -0.10017 7 Ti -0.23171 -0.57868 4.94528 8 O 0.09103 0.27380 -2.29968 9 O -0.05677 0.01990 -0.06250 10 O -1.13948 0.28392 1.08714 11 O 1.27673 -0.41972 0.54686 12 Ti 0.28015 -0.18190 -0.82540 13 Ti 0.06092 -0.01075 -4.34812 14 O -0.01413 0.00720 -1.02478 15 O -0.01985 0.01257 3.95283 16 O -0.51532 0.01786 -0.85388 17 O 0.45561 -0.00551 -0.81175 18 Ti 0.11899 -0.00046 0.20589 19 Ti 0.28544 -0.04726 5.14309 20 O -0.08045 0.33801 -3.07073 21 O 0.09717 0.04471 -0.01574 22 O -0.74719 -0.10442 0.86771 23 O 0.53023 0.07579 0.98224 24 Ti -0.35822 -0.05543 0.66863 25 Ti -0.04745 0.23487 -3.89428 26 O 0.00752 0.01471 -1.20045 27 O 0.09017 -0.01550 3.57198 28 O -0.18721 -0.00570 -0.84934 29 O 0.23475 0.00929 -0.89196 30 Ti -0.14260 -0.00094 -0.24753 31 Ti -0.24690 -0.14090 4.02022 32 O 0.09108 -0.00698 -2.03504 33 O 0.08005 -0.04788 0.07080 34 O -1.34690 -0.10833 1.11906 35 O 1.96716 0.08515 -0.25946 36 Ti 0.36359 0.04696 -0.83510 37 Ti 0.04881 -0.01172 -4.35760 38 O -0.00928 -0.00214 -1.02120 39 O -0.03088 -0.00303 3.97899 40 O -0.50742 0.01216 -0.86048 41 O 0.45584 0.00593 -0.82056 42 Ti 0.14435 -0.00291 0.22594 43 Ti 0.39947 -1.17944 4.46000 44 O -0.04028 0.01791 -2.58307 45 O 0.06371 -0.08396 0.04343 46 O -1.44284 0.03118 0.60503 47 O 0.71176 0.06201 0.95479 48 Ti -0.25341 0.02021 0.25805 49 Ti -0.04901 -0.29845 -3.93300 50 O 0.00770 0.12819 -1.13096 51 O 0.00162 0.08238 3.82377 52 O -0.19388 0.00542 -0.84678 53 O 0.24430 -0.00591 -0.88772 54 Ti -0.10601 -0.02891 -0.08257 55 Ti -0.26733 0.25053 3.96288 56 O 0.11135 -0.23222 -2.27744 57 O 0.02341 -0.04633 -0.02885 58 O -1.32199 0.13178 1.10065 59 O 1.82331 -0.11017 -0.31730 60 Ti 0.31391 0.14394 -0.79946 61 Ti 0.04890 0.02038 -4.35262 62 O -0.01365 -0.00714 -1.02590 63 O -0.02159 -0.01072 3.94001 64 O -0.50690 -0.01346 -0.86281 65 O 0.45589 -0.00714 -0.82061 66 Ti 0.11566 0.00239 0.19079 67 Ti 0.34607 1.10643 4.27979 68 O -0.07538 -0.38424 -3.12038 69 O 0.02567 0.00683 0.08959 70 O -1.38949 0.01455 0.65212 71 O 0.64334 -0.10881 0.91002 72 Ti -0.22411 0.02965 -0.67180 73 Ti -0.05449 -0.27048 -4.22680 74 O 0.01674 -0.01734 -1.07395 75 O 0.00932 -0.01493 3.92450 76 O -0.24604 0.01407 -0.82282 77 O 0.29677 -0.01737 -0.85871 78 Ti -0.11081 -0.00250 -0.12173 79 Ti -0.28881 0.58138 4.96080 80 O 0.00919 0.00753 -2.80789 81 O -0.01466 -0.04208 -0.12131 82 O -1.16526 -0.27777 1.11084 83 O 1.16620 0.30422 0.63691 84 Ti 0.33603 -0.01751 -0.80021 85 Ti 0.05768 0.00061 -4.34240 86 O -0.01071 0.00289 -1.02347 87 O -0.03427 0.00166 3.95964 88 O -0.51222 -0.01364 -0.85199 89 O 0.45725 0.01021 -0.81633 90 Ti 0.09640 0.00154 0.35237 91 Ti 0.26520 0.17870 5.13144 92 O -0.04604 -0.00627 -3.40895 93 O -0.02101 -0.06399 0.16122 94 O -0.76741 0.02363 0.90901 95 O 0.49948 -0.01856 0.95529 96 Pt -0.02744 0.30779 -0.02320 97 Pt -0.02592 0.04449 -0.00860 98 Pt -0.02146 -0.01649 -0.15505 99 Pt 0.11457 -0.01873 0.00300 100 Pt 0.11836 -0.03729 -0.08450 101 Pt -0.09587 0.02135 -0.06838 102 Pt -0.04527 -0.12309 0.02536 103 Pt -0.08410 -0.02736 0.02149 104 Pt 0.08941 0.03799 0.00708 105 Pt 0.22217 0.19835 0.00405 106 Pt 0.03743 0.07386 0.05716 107 Pt -0.19977 -0.05111 -0.21710 108 Pt 0.08833 -0.15883 0.05656 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1257 0.0311 11.0342 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9669 0.0222 10.9673 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3709 2.9940 11.0339 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6808 2.9631 11.0358 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1228 5.9277 11.0344 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8919 5.9208 10.9428 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3485 8.9178 10.9270 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8993 8.9233 10.9287 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.1876 0.2463 12.9902 97 Pt -2.2776 3.4360 12.5337 98 Pt -1.3432 2.3160 14.6028 99 Pt -1.0013 5.5158 13.2910 100 Pt 1.1951 0.3837 11.9702 101 Pt 0.9184 0.9219 14.5438 102 Pt 3.2568 1.7535 15.2851 103 Pt 1.2651 5.4970 11.9972 104 Pt 2.8057 2.7928 13.0016 105 Pt 0.2555 2.8894 12.2185 106 Pt -0.9081 4.4827 15.9246 107 Pt 1.2465 2.9011 16.3963 108 Pt 1.2251 4.4061 14.3698 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt| Pt | | | | | Pt Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti O Pt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:39:01 -617.52504 4 6 iter: 2 12:39:20 -2.5 -617.11494 4 4 iter: 3 12:39:39 -2.6 -617.11118 3 2 iter: 4 12:39:58 -2.7 -617.06972 3 3 iter: 5 12:40:17 -2.8 -617.07114 3 2 iter: 6 12:40:36 -2.9 -617.05232 3 3 iter: 7 12:40:55 -3.1 -617.05428 3 3 iter: 8 12:41:13 -3.3 -617.04018 2 2 iter: 9 12:41:32 -3.4 -617.03997 2 2 iter: 10 12:41:51 -3.5 -617.04421 2 2 iter: 11 12:42:09 -3.7 -617.03820 3 2 iter: 12 12:42:28 -3.8 -617.04271 2 2 iter: 13 12:42:47 -4.0 -617.03819 2 2 iter: 14 12:43:05 -4.2 -617.04006 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -278.64632 Potential: +194.19367 External: +0.00000 XC: -548.17503 Entropy (-ST): -1.24086 Local: +16.20805 ------------------------- Free Energy: -617.66049 Zero Kelvin: -617.04006 Fermi Level: -4.62466 Total Charge: 0.000000 electrons Dipole Moment: [-76.01583415 -95.64228414 0.7046708 ] Forces in eV/Ang: 0 Ti -0.57158 -0.11112 0.32913 1 Ti -0.04474 0.37986 -4.16132 2 O 0.00090 -0.13929 -1.15897 3 O 0.05376 -0.08512 3.72605 4 O -0.22517 -0.01395 -0.82930 5 O 0.26878 0.00466 -0.85854 6 Ti -0.12664 0.02870 -0.09257 7 Ti -0.33499 -0.45580 4.94795 8 O 0.10673 0.27628 -2.31620 9 O -0.04085 -0.03721 -0.03309 10 O -1.11540 0.30912 1.09322 11 O 1.26710 -0.50059 0.51152 12 Ti 0.26044 -0.17834 -0.83301 13 Ti 0.05371 -0.01033 -4.35228 14 O -0.01236 0.00665 -1.02395 15 O -0.01863 0.01221 3.95475 16 O -0.51712 0.01514 -0.85079 17 O 0.46467 -0.00162 -0.81183 18 Ti 0.12960 0.00636 0.17145 19 Ti 0.35330 -0.15542 5.20238 20 O -0.09973 0.33292 -2.95776 21 O 0.19334 0.07572 0.14929 22 O -0.78775 -0.12857 0.83374 23 O 0.60375 0.12352 1.01165 24 Ti -0.35743 0.04458 0.55331 25 Ti -0.04120 0.22070 -3.85888 26 O 0.00847 0.01915 -1.21079 27 O 0.07265 -0.02064 3.53882 28 O -0.16998 -0.00511 -0.84873 29 O 0.21024 0.00832 -0.89048 30 Ti -0.15528 0.00044 -0.23509 31 Ti -0.25041 -0.14388 4.07552 32 O 0.09777 -0.00259 -2.06683 33 O 0.07000 -0.11983 0.18884 34 O -1.37977 -0.10762 1.14751 35 O 1.97875 0.16808 -0.24255 36 Ti 0.36466 0.07514 -0.83757 37 Ti 0.04243 -0.01021 -4.36156 38 O -0.00831 -0.00310 -1.02018 39 O -0.02907 -0.00473 3.98329 40 O -0.50897 0.00819 -0.85611 41 O 0.46501 0.00534 -0.82054 42 Ti 0.15932 -0.00424 0.18215 43 Ti 0.46879 -1.07932 4.39145 44 O -0.03405 0.01567 -2.52584 45 O 0.06879 -0.08576 0.12707 46 O -1.54423 0.08873 0.53508 47 O 0.73308 -0.02451 0.94731 48 Ti -0.31639 -0.01033 0.26663 49 Ti -0.04040 -0.30165 -3.90631 50 O 0.00429 0.13437 -1.14116 51 O 0.00893 0.08748 3.80838 52 O -0.17832 0.00537 -0.84844 53 O 0.22218 -0.00211 -0.88469 54 Ti -0.12137 -0.02840 -0.06825 55 Ti -0.35308 0.29607 3.96797 56 O 0.11525 -0.22555 -2.29151 57 O -0.01945 -0.07874 -0.02845 58 O -1.32006 0.10962 1.11282 59 O 1.88082 -0.18291 -0.38805 60 Ti 0.29761 0.13487 -0.79729 61 Ti 0.04220 0.02269 -4.35315 62 O -0.01162 -0.00621 -1.02612 63 O -0.02030 -0.00999 3.93541 64 O -0.50779 -0.01113 -0.85911 65 O 0.46508 -0.00858 -0.82022 66 Ti 0.12692 -0.00356 0.15274 67 Ti 0.38025 1.06760 4.20171 68 O -0.08280 -0.39678 -3.05444 69 O 0.02887 0.01833 0.14799 70 O -1.51934 -0.00076 0.61998 71 O 0.62440 -0.05354 0.88263 72 Ti -0.16945 0.09311 -0.65439 73 Ti -0.04517 -0.29382 -4.20989 74 O 0.01572 -0.02007 -1.07851 75 O 0.00413 -0.01870 3.91095 76 O -0.23271 0.01294 -0.82563 77 O 0.27317 -0.01396 -0.85617 78 Ti -0.12530 -0.00247 -0.10124 79 Ti -0.28478 0.53224 4.88652 80 O 0.00818 -0.00512 -2.85270 81 O -0.05538 -0.03147 0.00043 82 O -1.12741 -0.27509 1.09469 83 O 1.20205 0.34657 0.60705 84 Ti 0.28211 -0.04044 -0.80530 85 Ti 0.04816 -0.00397 -4.34360 86 O -0.00960 0.00346 -1.02238 87 O -0.02928 0.00320 3.96452 88 O -0.51207 -0.00972 -0.84657 89 O 0.46678 0.00980 -0.81576 90 Ti 0.11235 0.00323 0.29697 91 Ti 0.31073 0.32358 5.22189 92 O -0.05278 0.00423 -3.31794 93 O -0.01244 -0.13799 -0.06177 94 O -0.84236 0.04251 0.89415 95 O 0.54546 -0.02467 0.96787 96 Pt 0.04562 0.38252 -0.12567 97 Pt -0.09585 0.10715 -0.28292 98 Pt 0.21730 0.16734 0.01169 99 Pt 0.12864 -0.22587 0.04525 100 Pt 0.27733 -0.00367 0.06404 101 Pt -0.24734 -0.00811 -0.26328 102 Pt -0.01324 -0.15160 0.10623 103 Pt -0.07977 0.04827 0.03728 104 Pt 0.26811 0.10700 0.02064 105 Pt 0.13700 0.02917 0.05364 106 Pt 0.15588 -0.05327 0.05228 107 Pt -0.32907 -0.08342 -0.21655 108 Pt 0.03340 -0.06329 0.10143 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0822 0.0296 11.0292 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0202 0.0281 10.9890 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3581 2.9934 11.0374 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6560 2.9588 11.0324 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1329 5.9312 11.0346 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9031 5.9251 10.9538 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3565 8.9193 10.9229 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8967 8.9230 10.9303 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.3736 0.4463 12.8133 97 Pt -2.3575 3.5350 12.5409 98 Pt -1.4807 2.4049 14.6101 99 Pt -1.0797 5.6683 13.1877 100 Pt 1.1347 0.4275 11.9434 101 Pt 0.7458 0.9253 14.4658 102 Pt 3.0490 1.7883 15.2864 103 Pt 1.2570 5.5557 11.9914 104 Pt 2.7087 2.8068 12.9794 105 Pt 0.1545 2.9414 12.1997 106 Pt -1.0850 4.6457 15.8059 107 Pt 1.0150 2.9367 16.3317 108 Pt 1.0897 4.4186 14.3062 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:44:06 -617.35950 3 6 iter: 2 12:44:25 -2.6 -617.17549 3 3 iter: 3 12:44:44 -2.7 -617.17646 3 2 iter: 4 12:45:03 -2.8 -617.13331 3 2 iter: 5 12:45:21 -2.8 -617.12784 2 3 iter: 6 12:45:40 -2.9 -617.11886 3 3 iter: 7 12:45:59 -3.2 -617.10388 2 3 iter: 8 12:46:18 -3.3 -617.10955 3 2 iter: 9 12:46:37 -3.5 -617.10436 2 2 iter: 10 12:46:55 -3.6 -617.10230 2 2 iter: 11 12:47:14 -3.7 -617.10862 2 2 iter: 12 12:47:33 -3.8 -617.10273 2 2 iter: 13 12:47:51 -4.1 -617.10552 2 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -276.00688 Potential: +191.97727 External: +0.00000 XC: -548.63670 Entropy (-ST): -1.28941 Local: +16.20549 ------------------------- Free Energy: -617.75023 Zero Kelvin: -617.10552 Fermi Level: -4.62917 Total Charge: -0.000000 electrons Dipole Moment: [-89.64901647 -95.56722876 0.69754498] Forces in eV/Ang: 0 Ti -0.67315 -0.21654 0.23654 1 Ti -0.03202 0.41682 -4.13844 2 O -0.00407 -0.14460 -1.17067 3 O 0.06956 -0.08570 3.68377 4 O -0.21346 -0.01575 -0.83187 5 O 0.24461 -0.00002 -0.85457 6 Ti -0.13520 0.02733 -0.08216 7 Ti -0.42605 -0.37464 4.92532 8 O 0.12515 0.27912 -2.32998 9 O 0.01557 -0.02083 -0.00687 10 O -1.08702 0.33330 1.10363 11 O 1.23099 -0.57982 0.47004 12 Ti 0.21190 -0.17567 -0.85068 13 Ti 0.04304 -0.01108 -4.35823 14 O -0.00999 0.00657 -1.02296 15 O -0.01532 0.01203 3.96257 16 O -0.51537 0.01234 -0.84588 17 O 0.47385 -0.00018 -0.81230 18 Ti 0.13884 0.01311 0.11206 19 Ti 0.45028 -0.20259 5.22936 20 O -0.12473 0.31630 -2.77756 21 O 0.20257 0.12193 0.30576 22 O -0.84522 -0.16909 0.79058 23 O 0.71899 0.18309 1.05690 24 Ti -0.31725 0.09884 0.41582 25 Ti -0.03165 0.20615 -3.82422 26 O 0.00887 0.02658 -1.21991 27 O 0.05286 -0.01892 3.51249 28 O -0.15614 -0.00290 -0.84951 29 O 0.18609 0.00473 -0.88713 30 Ti -0.16525 -0.00235 -0.23400 31 Ti -0.29048 -0.19336 4.12067 32 O 0.10460 0.00854 -2.07439 33 O 0.08029 -0.09777 0.14055 34 O -1.39799 -0.11478 1.17936 35 O 1.97821 0.23293 -0.24991 36 Ti 0.33944 0.10206 -0.84832 37 Ti 0.03309 -0.00836 -4.36782 38 O -0.00670 -0.00431 -1.01909 39 O -0.02582 -0.00653 3.99287 40 O -0.50744 0.00330 -0.84955 41 O 0.47395 0.00678 -0.82084 42 Ti 0.17010 -0.00514 0.11682 43 Ti 0.56525 -0.95581 4.28320 44 O -0.03462 0.00454 -2.44785 45 O 0.04107 -0.07744 0.10911 46 O -1.62201 0.13934 0.43422 47 O 0.79609 -0.10636 0.96373 48 Ti -0.32626 -0.08439 0.29408 49 Ti -0.03194 -0.31864 -3.89023 50 O 0.00116 0.14143 -1.14735 51 O 0.01194 0.09624 3.81047 52 O -0.16635 0.00666 -0.84964 53 O 0.20197 0.00325 -0.88010 54 Ti -0.13246 -0.02754 -0.07024 55 Ti -0.43257 0.27972 4.00363 56 O 0.11782 -0.22008 -2.29525 57 O -0.07297 -0.10641 -0.00246 58 O -1.31525 0.08360 1.12571 59 O 1.92150 -0.22392 -0.43145 60 Ti 0.27090 0.13849 -0.80030 61 Ti 0.03462 0.02513 -4.35626 62 O -0.00920 -0.00552 -1.02626 63 O -0.01827 -0.00991 3.93690 64 O -0.50586 -0.00852 -0.85363 65 O 0.47298 -0.00931 -0.81852 66 Ti 0.13396 -0.01179 0.10509 67 Ti 0.41860 1.06638 4.19159 68 O -0.09345 -0.40413 -2.95752 69 O 0.03938 -0.03014 0.15736 70 O -1.63517 0.02100 0.57694 71 O 0.65415 -0.01189 0.88238 72 Ti -0.12497 0.17623 -0.64493 73 Ti -0.03443 -0.30307 -4.20847 74 O 0.01409 -0.02570 -1.08241 75 O -0.00081 -0.02560 3.90754 76 O -0.22376 0.00956 -0.82707 77 O 0.25200 -0.01061 -0.85186 78 Ti -0.13582 0.00122 -0.08808 79 Ti -0.26748 0.54579 4.83909 80 O 0.00897 -0.02908 -2.87839 81 O -0.05105 -0.06431 0.07507 82 O -1.09749 -0.26752 1.08352 83 O 1.22988 0.35095 0.60353 84 Ti 0.21709 -0.07278 -0.81582 85 Ti 0.03672 -0.00751 -4.34715 86 O -0.00774 0.00399 -1.02119 87 O -0.02304 0.00531 3.97400 88 O -0.50921 -0.00631 -0.83912 89 O 0.47544 0.00817 -0.81475 90 Ti 0.12522 0.00718 0.22621 91 Ti 0.34423 0.33347 5.19607 92 O -0.05725 0.03271 -3.22590 93 O -0.02039 -0.08720 -0.08750 94 O -0.90567 0.05563 0.87825 95 O 0.59554 -0.03789 0.97934 96 Pt 0.25359 0.33018 -0.27542 97 Pt -0.13608 0.21471 -0.44529 98 Pt 0.39129 0.14418 0.20105 99 Pt 0.20583 -0.37864 0.02070 100 Pt 0.22984 0.03688 0.05490 101 Pt -0.43028 -0.01364 -0.26650 102 Pt 0.02717 -0.20659 0.13239 103 Pt -0.15746 0.22838 -0.03275 104 Pt 0.28908 0.09417 0.10191 105 Pt 0.11567 -0.16557 0.09938 106 Pt 0.28772 -0.08813 0.07064 107 Pt -0.52430 -0.12354 -0.11065 108 Pt -0.00052 0.11929 0.19752 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0387 0.0281 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0735 0.0341 11.0107 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3453 2.9928 11.0410 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6313 2.9545 11.0291 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1429 5.9346 11.0348 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9143 5.9295 10.9648 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3646 8.9207 10.9189 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8940 8.9227 10.9320 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5597 0.6463 12.6364 97 Pt -2.4373 3.6339 12.5481 98 Pt -1.6182 2.4938 14.6173 99 Pt -1.1580 5.8208 13.0845 100 Pt 1.0743 0.4713 11.9165 101 Pt 0.5731 0.9287 14.3877 102 Pt 2.8412 1.8230 15.2876 103 Pt 1.2488 5.6143 11.9857 104 Pt 2.6117 2.8209 12.9572 105 Pt 0.0534 2.9935 12.1810 106 Pt -1.2619 4.8087 15.6871 107 Pt 0.7835 2.9722 16.2672 108 Pt 0.9544 4.4311 14.2426 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti Pt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:48:52 -617.45860 3 6 iter: 2 12:49:11 -2.5 -617.20778 3 3 iter: 3 12:49:30 -2.7 -617.17562 3 2 iter: 4 12:49:49 -2.7 -617.13007 3 3 iter: 5 12:50:09 -2.8 -617.14425 3 3 iter: 6 12:50:28 -2.9 -617.10307 3 3 iter: 7 12:50:47 -3.1 -617.11710 3 3 iter: 8 12:51:06 -3.2 -617.09988 2 3 iter: 9 12:51:25 -3.4 -617.09960 2 2 iter: 10 12:51:44 -3.5 -617.10358 2 2 iter: 11 12:52:03 -3.7 -617.10182 2 2 iter: 12 12:52:22 -3.8 -617.10118 2 2 iter: 13 12:52:41 -4.0 -617.10106 2 2 iter: 14 12:53:00 -4.1 -617.10079 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -273.06806 Potential: +189.63722 External: +0.00000 XC: -549.20923 Entropy (-ST): -1.33848 Local: +16.20852 ------------------------- Free Energy: -617.77002 Zero Kelvin: -617.10079 Fermi Level: -4.63131 Total Charge: -0.000000 electrons Dipole Moment: [-101.53266405 -89.7469992 0.70021604] Forces in eV/Ang: 0 Ti -0.75138 -0.35654 0.15578 1 Ti -0.02180 0.45871 -4.11079 2 O -0.00880 -0.14889 -1.18380 3 O 0.08492 -0.08140 3.63030 4 O -0.20045 -0.01823 -0.83462 5 O 0.22120 -0.00875 -0.84899 6 Ti -0.14403 0.02564 -0.06937 7 Ti -0.51879 -0.27622 4.91337 8 O 0.14399 0.27712 -2.34893 9 O 0.12337 0.01913 -0.01285 10 O -1.05661 0.35424 1.11296 11 O 1.18657 -0.65908 0.43110 12 Ti 0.16510 -0.17093 -0.87042 13 Ti 0.03455 -0.01042 -4.36555 14 O -0.00824 0.00611 -1.02224 15 O -0.01260 0.01155 3.97006 16 O -0.51501 0.00421 -0.83927 17 O 0.48215 0.00064 -0.81281 18 Ti 0.15028 0.02486 0.04575 19 Ti 0.55549 -0.30070 5.18771 20 O -0.14266 0.29413 -2.58024 21 O 0.10845 0.15460 0.42795 22 O -0.92616 -0.21578 0.74345 23 O 0.83980 0.23656 1.10157 24 Ti -0.24555 0.14516 0.26683 25 Ti -0.02619 0.18151 -3.78600 26 O 0.01100 0.03556 -1.22798 27 O 0.02969 -0.01247 3.49822 28 O -0.14106 0.00017 -0.85087 29 O 0.16457 0.00137 -0.88229 30 Ti -0.17597 -0.00571 -0.22965 31 Ti -0.34233 -0.25187 4.18875 32 O 0.11177 0.02106 -2.09154 33 O 0.07797 -0.11032 0.10709 34 O -1.41064 -0.12000 1.20911 35 O 1.97515 0.32200 -0.26997 36 Ti 0.31642 0.12249 -0.85638 37 Ti 0.02817 -0.00749 -4.37452 38 O -0.00581 -0.00471 -1.01852 39 O -0.02325 -0.00772 4.00189 40 O -0.50819 -0.00055 -0.84212 41 O 0.48159 0.00864 -0.82142 42 Ti 0.17979 -0.01025 0.03057 43 Ti 0.65336 -0.71968 4.11187 44 O -0.04529 -0.02564 -2.36498 45 O 0.02343 -0.03828 0.11187 46 O -1.70876 0.19517 0.29631 47 O 0.86392 -0.18557 0.97704 48 Ti -0.32081 -0.16806 0.34492 49 Ti -0.02701 -0.33013 -3.87292 50 O -0.00189 0.14788 -1.15412 51 O 0.01852 0.10442 3.80839 52 O -0.15359 0.00771 -0.85087 53 O 0.18374 0.01107 -0.87407 54 Ti -0.14356 -0.02595 -0.07038 55 Ti -0.51804 0.25935 4.05305 56 O 0.12100 -0.21190 -2.30396 57 O -0.12472 -0.14007 0.01539 58 O -1.30839 0.06094 1.13819 59 O 1.95957 -0.27983 -0.46223 60 Ti 0.24530 0.13943 -0.80573 61 Ti 0.02988 0.02665 -4.36087 62 O -0.00737 -0.00474 -1.02651 63 O -0.01660 -0.00959 3.94040 64 O -0.50622 -0.00285 -0.84686 65 O 0.48009 -0.00935 -0.81712 66 Ti 0.14189 -0.02299 0.05312 67 Ti 0.45910 1.00710 4.19096 68 O -0.10423 -0.39919 -2.85666 69 O 0.04854 -0.08200 0.18274 70 O -1.76068 0.05438 0.52540 71 O 0.68903 0.03331 0.88151 72 Ti -0.07746 0.26871 -0.63982 73 Ti -0.02483 -0.31377 -4.20532 74 O 0.01304 -0.03176 -1.08623 75 O -0.00545 -0.03299 3.90665 76 O -0.21371 0.00597 -0.82863 77 O 0.23136 -0.00634 -0.84607 78 Ti -0.14699 0.00484 -0.07376 79 Ti -0.25004 0.55487 4.79562 80 O 0.01033 -0.05545 -2.90880 81 O -0.05863 -0.09641 0.16215 82 O -1.06821 -0.26179 1.07215 83 O 1.25704 0.35762 0.59844 84 Ti 0.15295 -0.09817 -0.82680 85 Ti 0.02689 -0.01054 -4.35278 86 O -0.00636 0.00400 -1.02043 87 O -0.01672 0.00709 3.98459 88 O -0.50775 -0.00219 -0.83071 89 O 0.48331 0.00606 -0.81377 90 Ti 0.13829 0.01482 0.13276 91 Ti 0.36748 0.35770 5.14398 92 O -0.06137 0.06916 -3.10372 93 O -0.02978 -0.04574 -0.10434 94 O -0.98304 0.07248 0.86097 95 O 0.65524 -0.05183 0.99107 96 Pt 0.54657 0.13741 -0.17278 97 Pt -0.24705 0.40314 -0.69617 98 Pt 0.59616 -0.02936 0.37522 99 Pt 0.28541 -0.58638 -0.00467 100 Pt 0.22767 0.08822 0.05729 101 Pt -0.68329 0.11374 -0.23652 102 Pt 0.09471 -0.24787 0.11542 103 Pt -0.25884 0.41494 -0.03825 104 Pt 0.32073 0.06062 0.15685 105 Pt 0.02286 -0.36457 0.09915 106 Pt 0.45636 -0.12862 0.05340 107 Pt -0.69874 -0.12402 0.00078 108 Pt -0.01747 0.40646 0.31573 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0607 0.0289 11.0268 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0466 0.0311 10.9998 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3518 2.9931 11.0392 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6438 2.9567 11.0308 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1379 5.9329 11.0347 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9086 5.9273 10.9593 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3605 8.9200 10.9209 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8954 8.9228 10.9312 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4658 0.5453 12.7256 97 Pt -2.3970 3.5840 12.5444 98 Pt -1.5488 2.4489 14.6136 99 Pt -1.1185 5.7438 13.1366 100 Pt 1.1048 0.4492 11.9301 101 Pt 0.6602 0.9270 14.4271 102 Pt 2.9460 1.8055 15.2870 103 Pt 1.2529 5.5847 11.9886 104 Pt 2.6606 2.8138 12.9684 105 Pt 0.1044 2.9672 12.1905 106 Pt -1.1726 4.7265 15.7471 107 Pt 0.9003 2.9543 16.2998 108 Pt 1.0227 4.4248 14.2747 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:54:01 -617.26156 3 6 iter: 2 12:54:20 -2.8 -617.14441 3 2 iter: 3 12:54:39 -2.9 -617.14550 3 2 iter: 4 12:54:58 -3.0 -617.12869 3 2 iter: 5 12:55:17 -3.1 -617.13026 2 2 iter: 6 12:55:36 -3.2 -617.12216 2 3 iter: 7 12:55:55 -3.4 -617.11609 3 2 iter: 8 12:56:14 -3.5 -617.11880 2 2 iter: 9 12:56:33 -3.7 -617.11834 2 2 iter: 10 12:56:52 -3.8 -617.11759 2 2 iter: 11 12:57:11 -4.0 -617.12090 2 2 iter: 12 12:57:30 -4.1 -617.11822 2 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -275.70666 Potential: +191.83524 External: +0.00000 XC: -548.80997 Entropy (-ST): -1.31449 Local: +16.22042 ------------------------- Free Energy: -617.77546 Zero Kelvin: -617.11822 Fermi Level: -4.63190 Total Charge: -0.000000 electrons Dipole Moment: [-95.66364113 -92.99163453 0.69364902] Forces in eV/Ang: 0 Ti -0.71585 -0.28732 0.19626 1 Ti -0.02679 0.44085 -4.12335 2 O -0.00651 -0.14760 -1.17709 3 O 0.07788 -0.08355 3.65905 4 O -0.20620 -0.01714 -0.83330 5 O 0.23177 -0.00509 -0.85160 6 Ti -0.13852 0.02612 -0.07719 7 Ti -0.47164 -0.33029 4.91822 8 O 0.13428 0.27887 -2.33827 9 O 0.06994 -0.00639 -0.00712 10 O -1.07427 0.34344 1.10807 11 O 1.20991 -0.61968 0.45016 12 Ti 0.19527 -0.17547 -0.86079 13 Ti 0.03831 -0.01026 -4.36178 14 O -0.00896 0.00631 -1.02249 15 O -0.01407 0.01179 3.96643 16 O -0.51472 0.00783 -0.84233 17 O 0.47761 0.00038 -0.81238 18 Ti 0.14440 0.01938 0.07936 19 Ti 0.50368 -0.24186 5.21653 20 O -0.13402 0.30447 -2.67800 21 O 0.18746 0.12686 0.38659 22 O -0.88350 -0.19348 0.76681 23 O 0.78129 0.21001 1.07831 24 Ti -0.28503 0.12506 0.34290 25 Ti -0.02965 0.19302 -3.80208 26 O 0.00981 0.03157 -1.22458 27 O 0.04081 -0.01622 3.50551 28 O -0.14756 -0.00120 -0.85004 29 O 0.17375 0.00369 -0.88439 30 Ti -0.16963 -0.00379 -0.23295 31 Ti -0.31395 -0.22021 4.15201 32 O 0.10851 0.01467 -2.08199 33 O 0.08621 -0.09738 0.12336 34 O -1.40728 -0.11644 1.19416 35 O 1.97521 0.27580 -0.25670 36 Ti 0.33281 0.10959 -0.85219 37 Ti 0.03021 -0.00861 -4.37117 38 O -0.00619 -0.00437 -1.01885 39 O -0.02461 -0.00701 3.99789 40 O -0.50712 0.00193 -0.84531 41 O 0.47718 0.00787 -0.82089 42 Ti 0.17597 -0.00795 0.06097 43 Ti 0.60703 -0.86026 4.21448 44 O -0.03833 -0.01025 -2.39949 45 O 0.01259 -0.07157 0.10482 46 O -1.66787 0.16706 0.37492 47 O 0.83227 -0.14508 0.97009 48 Ti -0.32387 -0.12605 0.31380 49 Ti -0.02973 -0.32622 -3.87990 50 O -0.00041 0.14490 -1.15023 51 O 0.01432 0.10077 3.81108 52 O -0.15895 0.00725 -0.85035 53 O 0.19157 0.00638 -0.87668 54 Ti -0.13786 -0.02602 -0.06999 55 Ti -0.47763 0.26812 4.02539 56 O 0.11965 -0.21658 -2.29895 57 O -0.10486 -0.12642 0.00919 58 O -1.31353 0.07248 1.13213 59 O 1.94027 -0.25134 -0.44915 60 Ti 0.26393 0.14116 -0.80418 61 Ti 0.03167 0.02632 -4.35859 62 O -0.00815 -0.00517 -1.02626 63 O -0.01761 -0.00984 3.93926 64 O -0.50564 -0.00676 -0.84974 65 O 0.47610 -0.00951 -0.81756 66 Ti 0.13852 -0.01655 0.07843 67 Ti 0.43290 1.04989 4.19395 68 O -0.09820 -0.40166 -2.90506 69 O 0.04872 -0.04937 0.16850 70 O -1.69741 0.03423 0.55309 71 O 0.67242 0.01023 0.88146 72 Ti -0.10574 0.22674 -0.64286 73 Ti -0.02975 -0.30881 -4.20631 74 O 0.01347 -0.02875 -1.08483 75 O -0.00314 -0.02968 3.90774 76 O -0.21772 0.00756 -0.82784 77 O 0.24030 -0.00760 -0.84857 78 Ti -0.14104 0.00227 -0.08073 79 Ti -0.25293 0.55128 4.81563 80 O 0.00962 -0.04226 -2.89288 81 O -0.05034 -0.08042 0.11504 82 O -1.08498 -0.26534 1.07798 83 O 1.24341 0.35325 0.60186 84 Ti 0.19083 -0.08321 -0.82124 85 Ti 0.03140 -0.00925 -4.34985 86 O -0.00698 0.00391 -1.02097 87 O -0.01993 0.00616 3.97950 88 O -0.50791 -0.00331 -0.83438 89 O 0.47893 0.00700 -0.81412 90 Ti 0.13236 0.00980 0.17055 91 Ti 0.35480 0.33235 5.17469 92 O -0.05995 0.05247 -3.16264 93 O -0.02389 -0.06479 -0.09564 94 O -0.94381 0.06506 0.86992 95 O 0.62552 -0.04484 0.98459 96 Pt 0.28907 0.20231 -0.35218 97 Pt -0.18438 0.26368 -0.55771 98 Pt 0.48320 0.08770 0.31413 99 Pt 0.21732 -0.45622 -0.01442 100 Pt 0.24280 0.06557 0.06729 101 Pt -0.55753 0.00397 -0.25813 102 Pt 0.07382 -0.22759 0.14426 103 Pt -0.19376 0.30247 -0.03967 104 Pt 0.31177 0.08339 0.13688 105 Pt 0.06795 -0.27150 0.11167 106 Pt 0.34788 -0.08043 0.06770 107 Pt -0.60205 -0.14466 -0.05993 108 Pt -0.00879 0.24009 0.23685 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0517 0.0286 11.0257 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0577 0.0323 11.0043 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3491 2.9930 11.0399 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6386 2.9558 11.0301 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1399 5.9336 11.0348 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9109 5.9282 10.9616 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3622 8.9203 10.9201 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8948 8.9228 10.9315 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5043 0.5867 12.6890 97 Pt -2.4135 3.6045 12.5459 98 Pt -1.5773 2.4673 14.6151 99 Pt -1.1347 5.7754 13.1152 100 Pt 1.0923 0.4583 11.9245 101 Pt 0.6245 0.9277 14.4110 102 Pt 2.9030 1.8127 15.2872 103 Pt 1.2513 5.5969 11.9874 104 Pt 2.6405 2.8167 12.9638 105 Pt 0.0835 2.9780 12.1866 106 Pt -1.2092 4.7602 15.7225 107 Pt 0.8524 2.9616 16.2864 108 Pt 0.9946 4.4274 14.2615 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | Pt | | | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:58:31 -617.11116 3 5 iter: 2 12:58:50 -3.1 -617.13272 3 2 iter: 3 12:59:09 -3.3 -617.11561 3 2 iter: 4 12:59:28 -3.4 -617.11906 2 2 iter: 5 12:59:47 -3.5 -617.11935 2 2 iter: 6 13:00:06 -3.6 -617.11492 2 2 iter: 7 13:00:25 -3.7 -617.13049 3 2 iter: 8 13:00:44 -3.7 -617.11817 3 2 iter: 9 13:01:02 -4.1 -617.11742 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -274.45777 Potential: +190.78960 External: +0.00000 XC: -548.98753 Entropy (-ST): -1.32600 Local: +16.20128 ------------------------- Free Energy: -617.78042 Zero Kelvin: -617.11742 Fermi Level: -4.63121 Total Charge: 0.000000 electrons Dipole Moment: [-98.10603482 -91.69422554 0.69383372] Forces in eV/Ang: 0 Ti -0.73416 -0.31578 0.17613 1 Ti -0.02461 0.44803 -4.11872 2 O -0.00748 -0.14834 -1.17967 3 O 0.08082 -0.08326 3.64706 4 O -0.20362 -0.01727 -0.83387 5 O 0.22689 -0.00673 -0.85059 6 Ti -0.14042 0.02570 -0.07411 7 Ti -0.48864 -0.30847 4.91793 8 O 0.13826 0.27871 -2.34323 9 O 0.09745 0.01593 -0.00737 10 O -1.06750 0.34817 1.10984 11 O 1.20143 -0.63680 0.44174 12 Ti 0.18589 -0.17446 -0.86422 13 Ti 0.03639 -0.01061 -4.36308 14 O -0.00863 0.00619 -1.02255 15 O -0.01336 0.01170 3.96747 16 O -0.51475 0.00627 -0.84114 17 O 0.47961 0.00081 -0.81261 18 Ti 0.14696 0.02204 0.06822 19 Ti 0.52106 -0.25363 5.21112 20 O -0.13831 0.29958 -2.63918 21 O 0.19245 0.15107 0.46957 22 O -0.90025 -0.20386 0.75602 23 O 0.80517 0.22090 1.08712 24 Ti -0.26660 0.13396 0.30860 25 Ti -0.02837 0.18904 -3.79524 26 O 0.01014 0.03341 -1.22635 27 O 0.03614 -0.01460 3.50160 28 O -0.14452 -0.00083 -0.85044 29 O 0.16930 0.00291 -0.88356 30 Ti -0.17160 -0.00422 -0.23244 31 Ti -0.32337 -0.23500 4.16814 32 O 0.10944 0.01732 -2.08591 33 O 0.07738 -0.10224 0.11307 34 O -1.40932 -0.11783 1.20020 35 O 1.97773 0.29496 -0.26435 36 Ti 0.32850 0.11378 -0.85367 37 Ti 0.02914 -0.00788 -4.37224 38 O -0.00598 -0.00462 -1.01891 39 O -0.02389 -0.00732 3.99868 40 O -0.50740 0.00102 -0.84394 41 O 0.47899 0.00802 -0.82110 42 Ti 0.17767 -0.00910 0.04817 43 Ti 0.62337 -0.81238 4.17723 44 O -0.03997 -0.01484 -2.38567 45 O 0.00904 -0.05545 0.10839 46 O -1.68335 0.17851 0.34342 47 O 0.84410 -0.16208 0.97201 48 Ti -0.32612 -0.14264 0.32336 49 Ti -0.02856 -0.32829 -3.87760 50 O -0.00101 0.14628 -1.15194 51 O 0.01606 0.10217 3.81012 52 O -0.15663 0.00721 -0.85053 53 O 0.18773 0.00823 -0.87564 54 Ti -0.13967 -0.02560 -0.07039 55 Ti -0.49348 0.26697 4.03773 56 O 0.12003 -0.21520 -2.30114 57 O -0.11390 -0.12905 0.01031 58 O -1.31198 0.06774 1.13462 59 O 1.94927 -0.26284 -0.45504 60 Ti 0.25752 0.14167 -0.80421 61 Ti 0.03040 0.02639 -4.35928 62 O -0.00776 -0.00499 -1.02650 63 O -0.01706 -0.00978 3.93913 64 O -0.50560 -0.00524 -0.84857 65 O 0.47787 -0.00975 -0.81743 66 Ti 0.14009 -0.01916 0.06966 67 Ti 0.44165 1.03937 4.19392 68 O -0.10109 -0.40066 -2.88599 69 O 0.05296 -0.06111 0.18698 70 O -1.72238 0.04294 0.54307 71 O 0.67879 0.01955 0.88120 72 Ti -0.09752 0.24411 -0.64123 73 Ti -0.02751 -0.31077 -4.20699 74 O 0.01327 -0.03022 -1.08589 75 O -0.00407 -0.03095 3.90738 76 O -0.21600 0.00706 -0.82818 77 O 0.23594 -0.00701 -0.84757 78 Ti -0.14310 0.00291 -0.07772 79 Ti -0.25185 0.55397 4.80793 80 O 0.00946 -0.04723 -2.89975 81 O -0.05324 -0.08696 0.13269 82 O -1.07860 -0.26430 1.07546 83 O 1.24958 0.35450 0.60183 84 Ti 0.17735 -0.08822 -0.82300 85 Ti 0.02896 -0.00969 -4.35084 86 O -0.00672 0.00403 -1.02097 87 O -0.01854 0.00657 3.98055 88 O -0.50760 -0.00284 -0.83287 89 O 0.48094 0.00672 -0.81405 90 Ti 0.13480 0.01148 0.15447 91 Ti 0.35954 0.33750 5.16365 92 O -0.05973 0.05964 -3.13887 93 O -0.02688 -0.05637 -0.10011 94 O -0.95943 0.06804 0.86680 95 O 0.63759 -0.04795 0.98684 96 Pt 0.45592 0.16578 -0.18285 97 Pt -0.23144 0.33895 -0.58785 98 Pt 0.50828 0.01534 0.33747 99 Pt 0.27799 -0.52502 0.02231 100 Pt 0.22067 0.06354 0.07226 101 Pt -0.66296 0.02764 -0.27866 102 Pt 0.10702 -0.22354 0.14103 103 Pt -0.22030 0.33037 -0.03087 104 Pt 0.30260 0.06745 0.13686 105 Pt 0.08069 -0.27910 0.11746 106 Pt 0.40307 -0.09998 0.05722 107 Pt -0.66320 -0.10849 -0.01070 108 Pt -0.03724 0.31443 0.25913 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0340 0.0270 11.0176 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1112 0.0447 11.0428 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3590 2.9824 11.0450 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6441 2.9488 11.0271 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1356 5.9311 11.0389 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9259 5.9294 10.9747 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3588 8.9145 10.9179 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8910 8.9248 10.9333 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5751 0.7026 12.5841 97 Pt -2.4260 3.7038 12.5144 98 Pt -1.6438 2.5321 14.6263 99 Pt -1.1583 5.8354 13.0807 100 Pt 1.0817 0.4860 11.8966 101 Pt 0.5004 0.9398 14.3550 102 Pt 2.7754 1.8149 15.2966 103 Pt 1.2268 5.6577 11.9898 104 Pt 2.6177 2.8523 12.9853 105 Pt 0.0727 3.0216 12.1754 106 Pt -1.2967 4.8449 15.6964 107 Pt 0.6872 2.9484 16.2397 108 Pt 0.9173 4.4524 14.2495 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti Pt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:02:04 -617.33629 3 6 iter: 2 13:02:23 -2.6 -617.41951 3 3 iter: 3 13:02:42 -2.7 -617.29135 3 2 iter: 4 13:03:01 -2.9 -617.26545 2 2 iter: 5 13:03:21 -2.9 -617.30732 3 3 iter: 6 13:03:40 -3.0 -617.20348 3 3 iter: 7 13:03:59 -2.9 -617.29072 3 3 iter: 8 13:04:18 -3.2 -617.25723 3 2 iter: 9 13:04:37 -3.5 -617.25540 2 2 iter: 10 13:04:56 -3.6 -617.24965 2 2 iter: 11 13:05:15 -3.7 -617.25433 2 2 iter: 12 13:05:34 -3.9 -617.25604 2 2 iter: 13 13:05:53 -4.0 -617.25079 2 2 iter: 14 13:06:11 -4.1 -617.25665 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.54942 Potential: +188.27896 External: +0.00000 XC: -549.52632 Entropy (-ST): -1.33564 Local: +16.20794 ------------------------- Free Energy: -617.92447 Zero Kelvin: -617.25665 Fermi Level: -4.62865 Total Charge: -0.000000 electrons Dipole Moment: [-109.41091854 -88.2527622 0.70757783] Forces in eV/Ang: 0 Ti -0.79013 -0.37821 0.14315 1 Ti -0.01601 0.47039 -4.10667 2 O -0.01010 -0.15014 -1.18704 3 O 0.08992 -0.08099 3.62215 4 O -0.19940 -0.01920 -0.83526 5 O 0.21340 -0.01278 -0.84585 6 Ti -0.14552 0.02591 -0.06470 7 Ti -0.52823 -0.33461 4.87299 8 O 0.14333 0.24965 -2.35772 9 O 0.18760 -0.05246 0.06801 10 O -1.06676 0.34343 1.12578 11 O 1.17846 -0.68060 0.41577 12 Ti 0.13241 -0.14829 -0.87765 13 Ti 0.02831 -0.00762 -4.36673 14 O -0.00697 0.00502 -1.02228 15 O -0.01007 0.01008 3.97133 16 O -0.51182 -0.00030 -0.83501 17 O 0.48595 -0.00097 -0.81333 18 Ti 0.15530 0.02997 0.02084 19 Ti 0.61500 -0.12439 5.34149 20 O -0.15101 0.27399 -2.44529 21 O -0.00608 0.07245 0.01471 22 O -0.95193 -0.22872 0.72717 23 O 0.89862 0.26534 1.12486 24 Ti -0.22946 0.14303 0.23174 25 Ti -0.02294 0.17466 -3.77686 26 O 0.01015 0.03807 -1.23013 27 O 0.03026 -0.00779 3.49608 28 O -0.14011 -0.00009 -0.85187 29 O 0.15828 -0.00109 -0.88037 30 Ti -0.17896 -0.00446 -0.22587 31 Ti -0.30471 -0.12020 4.16416 32 O 0.10689 -0.00609 -2.08851 33 O -0.01716 -0.00738 0.17449 34 O -1.38427 -0.13784 1.19329 35 O 1.99503 0.35326 -0.33282 36 Ti 0.27434 0.11549 -0.85759 37 Ti 0.02403 -0.00662 -4.37334 38 O -0.00465 -0.00433 -1.01870 39 O -0.02050 -0.00751 4.00356 40 O -0.50693 -0.00191 -0.83910 41 O 0.48485 0.00862 -0.82157 42 Ti 0.18133 -0.01444 -0.00199 43 Ti 0.71291 -0.83772 4.19932 44 O -0.05805 0.00263 -2.36151 45 O -0.06161 -0.06721 0.16857 46 O -1.67270 0.22510 0.23666 47 O 0.90988 -0.20944 1.00291 48 Ti -0.29162 -0.21176 0.33200 49 Ti -0.02282 -0.33207 -3.86923 50 O -0.00244 0.15029 -1.15615 51 O 0.01671 0.10800 3.81205 52 O -0.15198 0.00704 -0.85190 53 O 0.17839 0.01604 -0.87158 54 Ti -0.14443 -0.02656 -0.06888 55 Ti -0.55894 0.19414 4.21809 56 O 0.12802 -0.19830 -2.31079 57 O -0.15973 -0.12438 -0.05992 58 O -1.28577 0.07682 1.13604 59 O 1.97220 -0.28747 -0.46061 60 Ti 0.21569 0.13593 -0.81498 61 Ti 0.02549 0.02432 -4.36046 62 O -0.00612 -0.00336 -1.02647 63 O -0.01409 -0.00831 3.94419 64 O -0.50479 0.00099 -0.84314 65 O 0.48332 -0.00907 -0.81742 66 Ti 0.14391 -0.02828 0.01792 67 Ti 0.48043 1.01446 4.17912 68 O -0.11413 -0.39640 -2.78525 69 O 0.02818 -0.13569 0.12174 70 O -1.80026 0.06510 0.49945 71 O 0.75565 0.03642 0.91091 72 Ti -0.06129 0.28570 -0.63996 73 Ti -0.01937 -0.31973 -4.20615 74 O 0.01205 -0.03276 -1.08734 75 O -0.00757 -0.03417 3.91015 76 O -0.21306 0.00584 -0.82849 77 O 0.22392 -0.00415 -0.84156 78 Ti -0.14848 0.00575 -0.07444 79 Ti -0.26152 0.45111 4.80412 80 O 0.01338 -0.04168 -2.91181 81 O -0.03724 0.00092 0.18797 82 O -1.06293 -0.26376 1.07917 83 O 1.25214 0.35959 0.58826 84 Ti 0.12915 -0.10643 -0.83486 85 Ti 0.01930 -0.01141 -4.35521 86 O -0.00489 0.00311 -1.02003 87 O -0.01342 0.00724 3.99076 88 O -0.50374 -0.00077 -0.82503 89 O 0.48717 0.00601 -0.81389 90 Ti 0.14150 0.02017 0.07399 91 Ti 0.38323 0.33361 5.18348 92 O -0.05721 0.05753 -3.05744 93 O -0.03686 -0.06998 -0.11617 94 O -1.02571 0.08561 0.85338 95 O 0.70211 -0.06298 1.00141 96 Pt 0.54608 0.07890 -0.10495 97 Pt -0.22103 0.14045 -0.49149 98 Pt 0.35821 0.01561 -0.10660 99 Pt 0.26641 -0.23626 0.16622 100 Pt 0.08588 0.17283 0.30976 101 Pt -0.47887 -0.01188 -0.35440 102 Pt 0.03396 -0.23800 0.14489 103 Pt -0.02466 0.33545 -0.01711 104 Pt 0.28568 0.04913 -0.09392 105 Pt -0.10207 -0.47281 0.12777 106 Pt 0.41216 -0.08404 0.06156 107 Pt -0.59377 -0.05880 0.15215 108 Pt 0.11215 0.42360 0.24855 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0618 0.0210 11.0125 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1288 0.0550 11.0540 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3869 2.9718 11.0500 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6980 2.9400 11.0353 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1265 5.9252 11.0377 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9385 5.9228 10.9844 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3436 8.9083 10.9182 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8867 8.9234 10.9370 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4273 0.6377 12.6972 97 Pt -2.3025 3.7043 12.4333 98 Pt -1.5104 2.5460 14.5939 99 Pt -1.0442 5.7208 13.1818 100 Pt 1.1368 0.4263 11.9054 101 Pt 0.5981 0.9440 14.3307 102 Pt 2.9105 1.7192 15.2827 103 Pt 1.2462 5.6606 12.0211 104 Pt 2.7819 2.8312 13.0118 105 Pt 0.2285 2.9937 12.1617 106 Pt -1.0967 4.7642 15.7922 107 Pt 0.8190 2.8568 16.2199 108 Pt 1.0679 4.4280 14.2789 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt|Pt | | | O OPt Pt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:07:13 -618.28875 4 6 iter: 2 13:07:33 -2.0 -619.34711 6 7 iter: 3 13:07:53 -2.2 -618.28475 4 5 iter: 4 13:08:13 -2.4 -617.47654 4 5 iter: 5 13:08:32 -2.7 -617.40652 3 2 iter: 6 13:08:52 -2.8 -617.38563 2 3 iter: 7 13:09:11 -2.9 -617.46096 3 3 iter: 8 13:09:30 -2.9 -617.34081 3 3 iter: 9 13:09:49 -3.1 -617.35327 2 2 iter: 10 13:10:08 -3.2 -617.38443 3 2 iter: 11 13:10:27 -3.4 -617.37809 3 2 iter: 12 13:10:46 -3.6 -617.36652 3 2 iter: 13 13:11:05 -3.6 -617.37550 2 2 iter: 14 13:11:24 -3.8 -617.37677 2 2 iter: 15 13:11:43 -4.0 -617.37428 2 2 iter: 16 13:12:02 -4.1 -617.37753 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -257.93330 Potential: +175.77883 External: +0.00000 XC: -550.82908 Entropy (-ST): -1.27659 Local: +16.24431 ------------------------- Free Energy: -618.01582 Zero Kelvin: -617.37753 Fermi Level: -4.61982 Total Charge: -0.000000 electrons Dipole Moment: [-102.24613037 -91.62917419 0.70386363] Forces in eV/Ang: 0 Ti -0.79799 -0.20735 0.14691 1 Ti -0.01750 0.46489 -4.12568 2 O -0.00586 -0.15376 -1.18016 3 O 0.07612 -0.09607 3.65684 4 O -0.21090 -0.01955 -0.83285 5 O 0.22562 -0.01413 -0.84672 6 Ti -0.14216 0.02897 -0.07904 7 Ti -0.45039 -0.51184 4.74591 8 O 0.12924 0.23914 -2.33054 9 O 0.18752 -0.08746 0.21817 10 O -1.10604 0.31900 1.13393 11 O 1.20785 -0.66035 0.41286 12 Ti 0.12502 -0.13837 -0.87690 13 Ti 0.02580 -0.00694 -4.36589 14 O -0.00675 0.00471 -1.02290 15 O -0.00895 0.00940 3.97045 16 O -0.50876 0.00097 -0.83451 17 O 0.48424 -0.00363 -0.81286 18 Ti 0.15229 0.02914 0.03982 19 Ti 0.62191 0.13789 5.63738 20 O -0.15870 0.26786 -2.46275 21 O 0.05791 0.01835 -0.33188 22 O -0.89522 -0.25104 0.73100 23 O 0.88839 0.26540 1.12175 24 Ti -0.27729 0.03416 0.29702 25 Ti -0.02513 0.19642 -3.78160 26 O 0.00612 0.04203 -1.22971 27 O 0.05746 -0.00078 3.47048 28 O -0.14953 -0.00325 -0.85189 29 O 0.16890 -0.00284 -0.88267 30 Ti -0.17506 -0.00410 -0.24643 31 Ti -0.26340 -0.00098 4.00180 32 O 0.10069 -0.03550 -2.01675 33 O 0.01713 0.11592 -0.05807 34 O -1.35747 -0.15261 1.16188 35 O 2.03023 0.24914 -0.38217 36 Ti 0.24394 0.09241 -0.86448 37 Ti 0.02357 -0.00681 -4.37175 38 O -0.00428 -0.00369 -1.01933 39 O -0.01967 -0.00631 4.00245 40 O -0.50711 -0.00104 -0.84054 41 O 0.48179 0.00886 -0.82040 42 Ti 0.17891 -0.01445 0.02693 43 Ti 0.74189 -1.21375 4.46484 44 O -0.06085 0.06881 -2.41068 45 O -0.23710 -0.11541 -0.02988 46 O -1.52027 0.21858 0.29387 47 O 0.93789 -0.16037 1.04813 48 Ti -0.19211 -0.23911 0.26955 49 Ti -0.02502 -0.37382 -3.88355 50 O 0.00101 0.15331 -1.14554 51 O -0.00189 0.11223 3.85248 52 O -0.16216 0.00828 -0.85100 53 O 0.19161 0.01838 -0.87309 54 Ti -0.13771 -0.02904 -0.08293 55 Ti -0.53085 0.12240 4.22007 56 O 0.13100 -0.20340 -2.28672 57 O -0.09353 -0.09012 -0.04049 58 O -1.27532 0.10198 1.12439 59 O 1.95743 -0.17385 -0.43972 60 Ti 0.20146 0.14641 -0.82215 61 Ti 0.02601 0.02214 -4.36062 62 O -0.00609 -0.00313 -1.02649 63 O -0.01288 -0.00821 3.94782 64 O -0.50471 -0.00034 -0.84377 65 O 0.48033 -0.00954 -0.81657 66 Ti 0.14061 -0.02823 0.00943 67 Ti 0.44825 1.12825 4.24412 68 O -0.12252 -0.40841 -2.76523 69 O -0.05527 -0.13750 -0.18471 70 O -1.70821 0.08487 0.51103 71 O 0.84332 -0.01783 0.97281 72 Ti -0.10615 0.28285 -0.64399 73 Ti -0.02117 -0.29171 -4.23303 74 O 0.01129 -0.03859 -1.08499 75 O -0.00469 -0.03830 3.91783 76 O -0.22552 0.00602 -0.82476 77 O 0.23700 -0.00403 -0.83931 78 Ti -0.14051 0.00534 -0.09064 79 Ti -0.25704 0.41568 4.75336 80 O 0.01893 -0.02157 -2.87146 81 O -0.00986 0.08861 0.20677 82 O -1.09063 -0.26708 1.09735 83 O 1.21713 0.29737 0.61814 84 Ti 0.15207 -0.09979 -0.83596 85 Ti 0.01768 -0.00952 -4.35614 86 O -0.00407 0.00241 -1.02048 87 O -0.01439 0.00626 3.99000 88 O -0.50064 -0.00027 -0.82357 89 O 0.48553 0.00729 -0.81420 90 Ti 0.13737 0.01778 0.06868 91 Ti 0.37814 0.20040 5.37860 92 O -0.04907 0.01618 -3.09369 93 O -0.02863 -0.05225 -0.19940 94 O -0.98579 0.06941 0.86855 95 O 0.71056 -0.07632 1.00514 96 Pt -0.28536 -0.06089 -0.79199 97 Pt -0.01143 -0.06031 -0.06072 98 Pt 0.01250 0.10116 -0.35756 99 Pt -0.00102 0.30159 0.35151 100 Pt 0.17640 0.19803 0.00224 101 Pt 0.09306 -0.27503 0.21777 102 Pt -0.01136 -0.18892 0.17334 103 Pt 0.32376 0.27771 -0.31254 104 Pt -0.08508 0.01405 0.00706 105 Pt -0.14347 -0.30383 0.24503 106 Pt 0.16764 0.17427 0.19889 107 Pt -0.36471 0.08203 0.37996 108 Pt 0.40655 0.09882 0.18762 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1061 0.0052 11.0246 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.2036 0.0824 11.0742 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4187 2.9648 11.0590 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6694 2.9145 11.0443 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.0824 5.9211 11.0227 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9597 5.9009 11.0111 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3332 8.9001 10.9201 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8730 8.9121 10.9232 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4928 0.7895 12.4374 97 Pt -2.3757 3.9043 12.4015 98 Pt -1.6050 2.6463 14.5686 99 Pt -1.0480 5.8509 13.1890 100 Pt 1.1968 0.5096 11.8667 101 Pt 0.3968 0.9042 14.2935 102 Pt 2.6824 1.6983 15.2819 103 Pt 1.1951 5.7476 12.0038 104 Pt 2.7528 2.8732 13.0067 105 Pt 0.1627 3.0120 12.1989 106 Pt -1.1650 4.9199 15.7517 107 Pt 0.5452 2.8554 16.1474 108 Pt 1.0303 4.5091 14.2539 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt | | | O OPt Pt | |Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:13:04 -618.34443 3 6 iter: 2 13:13:23 -2.3 -617.67696 3 4 iter: 3 13:13:43 -2.5 -617.69576 3 3 iter: 4 13:14:02 -2.6 -617.57238 3 3 iter: 5 13:14:21 -2.6 -617.57459 2 3 iter: 6 13:14:40 -2.7 -617.53443 3 3 iter: 7 13:15:00 -2.9 -617.50755 3 3 iter: 8 13:15:19 -3.1 -617.52215 3 3 iter: 9 13:15:38 -3.3 -617.50656 2 2 iter: 10 13:15:57 -3.4 -617.51063 3 2 iter: 11 13:16:16 -3.6 -617.51019 2 2 iter: 12 13:16:35 -3.6 -617.50713 2 2 iter: 13 13:16:54 -3.9 -617.51403 2 2 iter: 14 13:17:13 -4.0 -617.51087 2 2 iter: 15 13:17:32 -4.2 -617.51004 2 1 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -262.38049 Potential: +180.03028 External: +0.00000 XC: -550.71171 Entropy (-ST): -1.35084 Local: +16.22731 ------------------------- Free Energy: -618.18546 Zero Kelvin: -617.51004 Fermi Level: -4.61787 Total Charge: -0.000000 electrons Dipole Moment: [-114.83413674 -86.59565098 0.68356259] Forces in eV/Ang: 0 Ti -0.74117 -0.33498 0.35756 1 Ti -0.00167 0.46307 -4.13338 2 O -0.01131 -0.15357 -1.17979 3 O 0.10277 -0.08490 3.66696 4 O -0.21730 -0.01659 -0.83172 5 O 0.21694 -0.02478 -0.83247 6 Ti -0.14067 0.02880 -0.09778 7 Ti -0.41064 -0.60954 4.80389 8 O 0.09842 0.23757 -2.31091 9 O 0.19306 0.01047 0.02063 10 O -1.08141 0.27359 1.12811 11 O 1.16443 -0.63865 0.42112 12 Ti 0.04093 -0.08303 -0.87815 13 Ti 0.00872 0.00057 -4.37325 14 O -0.00380 0.00020 -1.02353 15 O -0.00333 0.00497 3.96905 16 O -0.49679 -0.01070 -0.82019 17 O 0.48975 -0.00287 -0.81119 18 Ti 0.14996 0.04705 -0.03604 19 Ti 0.67807 0.21135 5.38871 20 O -0.14232 0.14472 -2.24820 21 O -0.39090 -0.43037 -0.43164 22 O -1.00129 -0.26207 0.71629 23 O 1.05330 0.30709 1.16948 24 Ti -0.25550 0.21605 0.39786 25 Ti -0.01821 0.18708 -3.80048 26 O 0.00765 0.03833 -1.22481 27 O 0.04861 -0.01269 3.50859 28 O -0.15693 -0.00515 -0.85008 29 O 0.16915 -0.01251 -0.87253 30 Ti -0.17080 0.00006 -0.25231 31 Ti -0.11808 0.01095 4.16749 32 O 0.09768 -0.06178 -2.00881 33 O -0.14620 0.19842 -0.18947 34 O -1.31941 -0.15965 1.11337 35 O 2.17405 0.37467 -0.45637 36 Ti 0.20474 0.08431 -0.83994 37 Ti 0.01603 -0.00080 -4.37025 38 O -0.00236 -0.00339 -1.02048 39 O -0.01604 -0.00672 3.99860 40 O -0.50272 -0.00622 -0.83428 41 O 0.48420 0.00776 -0.81866 42 Ti 0.17057 -0.01843 -0.03808 43 Ti 0.64116 -0.57758 4.28521 44 O -0.08096 0.03796 -2.36289 45 O 0.00496 0.20784 -0.02042 46 O -1.47455 0.30691 0.05025 47 O 0.99169 -0.25677 1.03251 48 Ti -0.19782 -0.31198 0.18163 49 Ti -0.01712 -0.34528 -3.88482 50 O -0.00133 0.15358 -1.14995 51 O -0.00203 0.11051 3.84887 52 O -0.16630 0.00329 -0.84933 53 O 0.18787 0.02727 -0.86725 54 Ti -0.13155 -0.02924 -0.07126 55 Ti -0.56649 -0.03339 4.25221 56 O 0.14951 -0.20721 -2.34227 57 O -0.02621 -0.05212 0.12753 58 O -1.25754 0.14491 1.12861 59 O 1.92293 -0.32682 -0.41290 60 Ti 0.16003 0.10364 -0.83630 61 Ti 0.01674 0.01493 -4.36003 62 O -0.00306 0.00125 -1.02659 63 O -0.00946 -0.00294 3.94914 64 O -0.49990 0.01257 -0.83579 65 O 0.48564 -0.00851 -0.81835 66 Ti 0.13558 -0.04672 -0.07326 67 Ti 0.46909 0.59080 4.42653 68 O -0.14436 -0.33210 -2.58605 69 O -0.09546 -0.09099 -0.19301 70 O -1.72843 0.06913 0.43960 71 O 0.90845 0.04512 0.97979 72 Ti -0.01411 0.28598 -0.63905 73 Ti -0.00450 -0.31451 -4.22509 74 O 0.00909 -0.03215 -1.08428 75 O -0.01238 -0.03518 3.92998 76 O -0.23116 0.00730 -0.82549 77 O 0.22462 0.00070 -0.82601 78 Ti -0.13776 0.00121 -0.07970 79 Ti -0.27453 0.47221 4.66474 80 O 0.02347 -0.02437 -2.87108 81 O 0.03436 0.15679 0.17363 82 O -1.09461 -0.27275 1.12221 83 O 1.16254 0.33675 0.57112 84 Ti 0.06296 -0.09773 -0.84746 85 Ti -0.00111 -0.01638 -4.36358 86 O -0.00087 0.00286 -1.01959 87 O -0.00445 0.00690 4.00135 88 O -0.48924 0.00492 -0.81097 89 O 0.49296 0.00714 -0.81638 90 Ti 0.13506 0.02223 -0.09509 91 Ti 0.39216 -0.13093 5.21664 92 O -0.03408 0.02067 -2.95421 93 O 0.01040 0.10679 0.13638 94 O -1.12482 0.07870 0.86896 95 O 0.83820 -0.12576 1.02227 96 Pt 0.34009 -0.01515 0.06268 97 Pt 0.03148 -0.04528 -0.29781 98 Pt -0.24908 0.11669 -0.94107 99 Pt -0.27607 0.37617 0.38272 100 Pt -0.37433 0.12026 0.64123 101 Pt 0.07506 -0.23987 -0.51196 102 Pt -0.01316 0.00789 -0.00468 103 Pt 0.64160 0.36448 -0.20010 104 Pt -0.29141 -0.18505 0.24820 105 Pt -0.43881 -0.02417 0.08516 106 Pt 0.11033 -0.03507 0.12118 107 Pt 0.15270 0.29264 0.49507 108 Pt 0.42020 -0.36963 0.29855 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1301 0.0075 11.0307 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1922 0.0622 11.0551 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4394 2.9712 11.0566 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6584 2.9246 11.0358 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.0754 5.9298 11.0230 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9568 5.8902 10.9988 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3325 8.9042 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8702 8.9148 10.9283 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4691 0.7586 12.4379 97 Pt -2.3489 3.9475 12.3305 98 Pt -1.5875 2.6685 14.4784 99 Pt -1.0335 5.8632 13.2326 100 Pt 1.2012 0.4897 11.8756 101 Pt 0.4186 0.8752 14.2893 102 Pt 2.7045 1.7172 15.2919 103 Pt 1.2256 5.7611 12.0131 104 Pt 2.7564 2.8478 13.0142 105 Pt 0.1746 2.9943 12.2001 106 Pt -1.1286 4.9070 15.7766 107 Pt 0.5550 2.8543 16.1739 108 Pt 1.0710 4.4840 14.2707 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt|Pt Pt | | | O OPt | | Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O TPt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:18:33 -617.97454 3 6 iter: 2 13:18:53 -2.6 -617.69404 3 3 iter: 3 13:19:12 -2.8 -617.72895 3 2 iter: 4 13:19:31 -3.0 -617.72158 3 2 iter: 5 13:19:50 -3.1 -617.70374 3 2 iter: 6 13:20:09 -3.1 -617.71033 3 3 iter: 7 13:20:28 -3.3 -617.69900 2 2 iter: 8 13:20:47 -3.5 -617.70950 2 2 iter: 9 13:21:06 -3.6 -617.70582 2 2 iter: 10 13:21:25 -3.8 -617.70464 2 2 iter: 11 13:21:44 -3.9 -617.70664 2 2 iter: 12 13:22:03 -4.1 -617.70534 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -270.58539 Potential: +187.43032 External: +0.00000 XC: -550.08736 Entropy (-ST): -1.32282 Local: +16.19851 ------------------------- Free Energy: -618.36675 Zero Kelvin: -617.70534 Fermi Level: -4.61940 Total Charge: 0.000000 electrons Dipole Moment: [-112.91277239 -87.54676211 0.6785763 ] Forces in eV/Ang: 0 Ti -0.73685 -0.31633 0.35954 1 Ti -0.00186 0.46413 -4.13631 2 O -0.01090 -0.15585 -1.17852 3 O 0.10226 -0.08778 3.67878 4 O -0.21980 -0.01673 -0.83096 5 O 0.21979 -0.02753 -0.83206 6 Ti -0.14082 0.03009 -0.10038 7 Ti -0.37942 -0.65714 4.92671 8 O 0.08997 0.25062 -2.32279 9 O 0.06710 0.03764 -0.04958 10 O -1.07239 0.26177 1.11481 11 O 1.17872 -0.62599 0.43386 12 Ti 0.03858 -0.09066 -0.86706 13 Ti 0.00786 0.00204 -4.37255 14 O -0.00383 -0.00117 -1.02434 15 O -0.00317 0.00474 3.96690 16 O -0.49497 -0.01287 -0.82033 17 O 0.48802 -0.00408 -0.81062 18 Ti 0.14788 0.05020 -0.02373 19 Ti 0.64223 0.12869 5.36373 20 O -0.14128 0.16569 -2.32553 21 O -0.25585 -0.22477 -0.21941 22 O -0.95359 -0.28592 0.70411 23 O 1.02090 0.29235 1.15206 24 Ti -0.22941 0.20386 0.43230 25 Ti -0.01968 0.19094 -3.79969 26 O 0.00786 0.04013 -1.22470 27 O 0.05066 -0.01357 3.50664 28 O -0.15860 -0.00565 -0.84952 29 O 0.17180 -0.01210 -0.87304 30 Ti -0.16970 -0.00035 -0.25761 31 Ti -0.09830 -0.00214 4.25244 32 O 0.09260 -0.05001 -2.01771 33 O -0.29016 0.14448 -0.05042 34 O -1.29813 -0.16267 1.08506 35 O 2.19582 0.34348 -0.41871 36 Ti 0.20775 0.08988 -0.82819 37 Ti 0.01708 0.00098 -4.36721 38 O -0.00258 -0.00313 -1.02101 39 O -0.01713 -0.00726 3.99567 40 O -0.50177 -0.00558 -0.83557 41 O 0.48207 0.00783 -0.81772 42 Ti 0.16974 -0.01876 -0.02264 43 Ti 0.61935 -0.57938 4.29339 44 O -0.07296 0.05523 -2.37956 45 O 0.02285 0.01153 -0.00577 46 O -1.51256 0.30310 0.07382 47 O 0.99480 -0.25657 1.02575 48 Ti -0.10569 -0.34326 0.24967 49 Ti -0.01857 -0.35589 -3.88639 50 O -0.00086 0.15513 -1.14779 51 O -0.00538 0.11419 3.84844 52 O -0.16882 0.00415 -0.84809 53 O 0.19275 0.02732 -0.86763 54 Ti -0.12885 -0.03028 -0.07624 55 Ti -0.55147 -0.04547 4.26196 56 O 0.14646 -0.21024 -2.33971 57 O 0.12951 -0.12651 0.07995 58 O -1.24979 0.17354 1.11254 59 O 1.91387 -0.31825 -0.40059 60 Ti 0.16922 0.07458 -0.83528 61 Ti 0.01798 0.01272 -4.35715 62 O -0.00319 0.00200 -1.02676 63 O -0.01070 -0.00078 3.94746 64 O -0.49955 0.01256 -0.83796 65 O 0.48358 -0.00794 -0.81791 66 Ti 0.13113 -0.04768 -0.05964 67 Ti 0.41086 0.39845 4.04582 68 O -0.14524 -0.34326 -2.60691 69 O -0.09903 0.07717 0.12072 70 O -1.67966 0.09776 0.39366 71 O 0.88168 0.06492 0.95374 72 Ti -0.02090 0.30755 -0.64197 73 Ti -0.00536 -0.30782 -4.23160 74 O 0.00926 -0.03400 -1.08380 75 O -0.01252 -0.03805 3.93292 76 O -0.23410 0.00826 -0.82387 77 O 0.22828 0.00087 -0.82657 78 Ti -0.13500 0.00118 -0.08709 79 Ti -0.25605 0.66572 4.72096 80 O 0.02364 -0.03251 -2.83766 81 O 0.02767 0.09268 -0.03463 82 O -1.10912 -0.27062 1.12625 83 O 1.14331 0.33936 0.55966 84 Ti 0.06972 -0.06933 -0.84327 85 Ti -0.00017 -0.01749 -4.36246 86 O -0.00080 0.00326 -1.01965 87 O -0.00491 0.00539 4.00125 88 O -0.48777 0.00652 -0.81386 89 O 0.49104 0.00814 -0.81707 90 Ti 0.13285 0.01852 -0.08912 91 Ti 0.37153 0.06498 5.18605 92 O -0.03231 -0.01898 -2.91567 93 O 0.03558 -0.01604 0.01387 94 O -1.13949 0.06654 0.89227 95 O 0.85393 -0.12679 1.02543 96 Pt 0.11542 -0.06872 -0.03276 97 Pt 0.15280 0.25534 0.03581 98 Pt 0.00905 0.14469 -0.50741 99 Pt 0.05090 0.17558 0.20049 100 Pt -0.11394 0.06512 0.37937 101 Pt 0.10291 0.02194 -0.16511 102 Pt -0.19521 -0.11560 0.08031 103 Pt 0.06898 0.22763 0.23908 104 Pt -0.12092 -0.10691 -0.02809 105 Pt -0.40165 0.16452 0.04322 106 Pt 0.03539 -0.15670 -0.03477 107 Pt 0.03299 0.12111 0.11364 108 Pt 0.24849 -0.20878 -0.03474 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1706 0.0102 11.0349 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1948 0.0370 11.0403 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4266 2.9909 11.0440 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6573 2.9300 11.0279 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.0764 5.9308 11.0235 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9559 5.8876 11.0091 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3330 8.9101 10.9367 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8660 8.9109 10.9361 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4728 0.7842 12.3485 97 Pt -2.3390 4.1475 12.2498 98 Pt -1.5982 2.7511 14.3436 99 Pt -1.0126 5.9792 13.2995 100 Pt 1.2195 0.4737 11.8839 101 Pt 0.3832 0.8538 14.2145 102 Pt 2.6491 1.7064 15.2783 103 Pt 1.2329 5.8438 12.0311 104 Pt 2.7583 2.8218 12.9913 105 Pt 0.1424 3.0109 12.1972 106 Pt -1.0921 4.9468 15.7449 107 Pt 0.5033 2.8677 16.1277 108 Pt 1.1226 4.4745 14.2289 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt Pt | | | O OPt | |Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:23:05 -618.04185 3 6 iter: 2 13:23:24 -2.6 -617.97872 2 2 iter: 3 13:23:43 -2.7 -617.95052 3 3 iter: 4 13:24:02 -2.8 -617.90539 3 3 iter: 5 13:24:22 -2.9 -617.94467 3 3 iter: 6 13:24:41 -3.0 -617.90902 3 3 iter: 7 13:25:00 -3.2 -617.89734 2 3 iter: 8 13:25:19 -3.4 -617.90726 2 2 iter: 9 13:25:38 -3.5 -617.90368 2 2 iter: 10 13:25:57 -3.6 -617.90012 2 2 iter: 11 13:26:16 -3.8 -617.90418 2 2 iter: 12 13:26:35 -4.0 -617.89745 2 2 iter: 13 13:26:53 -4.0 -617.89813 2 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -269.90295 Potential: +186.84398 External: +0.00000 XC: -550.39091 Entropy (-ST): -1.30020 Local: +16.20185 ------------------------- Free Energy: -618.54823 Zero Kelvin: -617.89813 Fermi Level: -4.61596 Total Charge: -0.000000 electrons Dipole Moment: [-111.04361051 -86.42090757 0.68094726] Forces in eV/Ang: 0 Ti -0.68413 -0.29481 0.41998 1 Ti -0.00138 0.47012 -4.14726 2 O -0.01107 -0.16165 -1.17935 3 O 0.10546 -0.09472 3.68754 4 O -0.22279 -0.01731 -0.82933 5 O 0.22151 -0.02951 -0.82946 6 Ti -0.14103 0.03272 -0.10964 7 Ti -0.32830 -0.68943 5.01452 8 O 0.07762 0.28348 -2.31830 9 O -0.11200 0.06998 -0.07475 10 O -1.05094 0.24197 1.09130 11 O 1.18691 -0.61492 0.44174 12 Ti 0.03427 -0.10588 -0.85896 13 Ti 0.00454 0.00155 -4.37036 14 O -0.00299 -0.00212 -1.02513 15 O -0.00277 0.00485 3.96347 16 O -0.49081 -0.01464 -0.81683 17 O 0.48682 -0.00429 -0.80937 18 Ti 0.14309 0.05211 -0.03113 19 Ti 0.59637 -0.11680 5.31071 20 O -0.12821 0.16585 -2.36386 21 O -0.37467 -0.10871 -0.09527 22 O -0.91322 -0.32869 0.68504 23 O 1.01974 0.28545 1.14751 24 Ti -0.15700 0.27402 0.43035 25 Ti -0.01872 0.20710 -3.79518 26 O 0.00957 0.04002 -1.22747 27 O 0.04087 -0.01780 3.48512 28 O -0.16015 -0.00786 -0.85080 29 O 0.17289 -0.01197 -0.86920 30 Ti -0.16695 0.00113 -0.25092 31 Ti -0.11022 -0.07113 4.21578 32 O 0.09518 -0.05709 -2.03697 33 O -0.19829 -0.03540 0.09200 34 O -1.30203 -0.12631 1.08490 35 O 2.22332 0.29915 -0.36555 36 Ti 0.21699 0.10625 -0.82295 37 Ti 0.01639 0.00281 -4.36373 38 O -0.00276 -0.00410 -1.02132 39 O -0.01699 -0.00896 3.99280 40 O -0.49901 -0.00453 -0.83534 41 O 0.48112 0.00726 -0.81782 42 Ti 0.16476 -0.01689 -0.03950 43 Ti 0.55093 -0.31314 4.34427 44 O -0.07742 0.06899 -2.42161 45 O 0.38831 0.21323 0.17804 46 O -1.56865 0.29302 -0.02079 47 O 1.01262 -0.28322 1.02171 48 Ti -0.02156 -0.51290 0.27549 49 Ti -0.01773 -0.37233 -3.87911 50 O -0.00122 0.16062 -1.14761 51 O -0.00554 0.12787 3.84744 52 O -0.17132 0.00500 -0.84858 53 O 0.19504 0.02633 -0.86720 54 Ti -0.12563 -0.03064 -0.06527 55 Ti -0.60185 0.14569 4.09044 56 O 0.14415 -0.21475 -2.32821 57 O 0.09517 -0.08877 0.06618 58 O -1.23631 0.17691 1.11129 59 O 1.87728 -0.29283 -0.33311 60 Ti 0.16847 0.04474 -0.83187 61 Ti 0.01735 0.01413 -4.35262 62 O -0.00258 0.00223 -1.02725 63 O -0.01173 0.00167 3.94158 64 O -0.49815 0.01377 -0.83862 65 O 0.48346 -0.00677 -0.81970 66 Ti 0.12452 -0.04980 -0.05406 67 Ti 0.36783 -0.07029 3.90558 68 O -0.14363 -0.30903 -2.54469 69 O -0.10106 0.19380 0.24996 70 O -1.60655 0.19387 0.24473 71 O 0.88181 0.11440 0.94136 72 Ti -0.05357 0.37200 -0.64312 73 Ti -0.00442 -0.31281 -4.24413 74 O 0.00915 -0.03315 -1.08210 75 O -0.01043 -0.04390 3.94855 76 O -0.23781 0.01103 -0.82382 77 O 0.23084 0.00157 -0.82603 78 Ti -0.13131 -0.00135 -0.09411 79 Ti -0.20693 0.77700 4.80173 80 O 0.02518 -0.03387 -2.81843 81 O 0.01604 -0.00455 -0.18861 82 O -1.12812 -0.26377 1.12695 83 O 1.15542 0.31989 0.59495 84 Ti 0.05960 -0.04414 -0.83598 85 Ti -0.00215 -0.02064 -4.35812 86 O -0.00028 0.00519 -1.02004 87 O -0.00309 0.00476 3.99809 88 O -0.48526 0.00744 -0.81626 89 O 0.49020 0.00935 -0.81948 90 Ti 0.13038 0.01271 -0.10686 91 Ti 0.33450 0.26841 5.14133 92 O -0.02176 -0.05920 -2.82511 93 O 0.06246 -0.02631 -0.15875 94 O -1.17645 0.05538 0.91765 95 O 0.89119 -0.14600 1.02963 96 Pt 0.19348 -0.01116 0.15711 97 Pt -0.09224 0.00737 0.05335 98 Pt -0.06674 0.05327 -0.27899 99 Pt 0.24232 0.27043 -0.11916 100 Pt 0.16657 0.09702 -0.27065 101 Pt -0.02178 0.24204 0.65029 102 Pt -0.24891 -0.17376 0.00521 103 Pt -0.03584 0.31396 0.32769 104 Pt -0.14400 -0.21609 0.08165 105 Pt -0.39434 0.13424 -0.10287 106 Pt -0.05944 -0.24188 0.04916 107 Pt 0.07518 -0.01169 -0.02137 108 Pt 0.14704 -0.14402 -0.14320 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2321 0.0258 11.0393 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1164 -0.0128 11.0090 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3735 3.0132 11.0382 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7137 2.9698 11.0220 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.0825 5.9227 11.0360 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9290 5.9001 11.0365 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3385 8.9154 10.9406 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8722 8.9033 10.9137 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4164 0.7535 12.2652 97 Pt -2.3537 4.3475 12.2216 98 Pt -1.6244 2.8299 14.1798 99 Pt -0.9805 6.1606 13.3899 100 Pt 1.2648 0.5048 11.8741 101 Pt 0.3349 0.8429 14.2178 102 Pt 2.5706 1.6611 15.2788 103 Pt 1.2364 5.9749 12.0704 104 Pt 2.7139 2.7872 12.9906 105 Pt 0.0421 3.0412 12.2150 106 Pt -1.0683 4.9104 15.7393 107 Pt 0.4630 2.9227 16.1159 108 Pt 1.1778 4.4682 14.1894 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt O Pt | | | O Pt | |Pt PtO Ti O O OTi O | | Pt Ti|Pt O Ti OPt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:27:59 -661.73857 10 19 iter: 2 13:28:23 -1.4 -628.60616 13 21 iter: 3 13:28:42 -1.9 -625.66308 3 3 iter: 4 13:29:03 -2.0 -620.21033 6 12 iter: 5 13:29:23 -2.1 -619.87284 4 5 iter: 6 13:29:43 -2.3 -618.73256 3 4 iter: 7 13:30:02 -2.3 -618.29777 3 3 iter: 8 13:30:21 -2.5 -618.24611 3 3 iter: 9 13:30:40 -2.5 -618.21074 3 3 iter: 10 13:31:00 -2.6 -618.35608 3 4 iter: 11 13:31:19 -2.5 -618.00078 3 3 iter: 12 13:31:38 -2.8 -617.97355 3 3 iter: 13 13:31:57 -3.0 -617.94652 2 3 iter: 14 13:32:16 -3.1 -617.96045 3 2 iter: 15 13:32:35 -3.3 -617.96108 2 2 iter: 16 13:32:54 -3.4 -617.94947 2 2 iter: 17 13:33:13 -3.5 -617.95707 2 2 iter: 18 13:33:32 -3.6 -617.95099 2 2 iter: 19 13:33:51 -3.8 -617.95058 2 2 iter: 20 13:34:10 -4.0 -617.95128 2 2 iter: 21 13:34:29 -4.2 -617.94964 2 1 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.61494 Potential: +188.15010 External: +0.00000 XC: -550.09633 Entropy (-ST): -1.27899 Local: +16.25102 ------------------------- Free Energy: -618.58914 Zero Kelvin: -617.94964 Fermi Level: -4.61226 Total Charge: -0.000000 electrons Dipole Moment: [-102.49524366 -84.07095329 0.67766315] Forces in eV/Ang: 0 Ti -0.64460 -0.37689 0.53233 1 Ti -0.00529 0.45512 -4.15766 2 O -0.01154 -0.15744 -1.17581 3 O 0.10984 -0.08418 3.71627 4 O -0.23350 -0.01720 -0.82593 5 O 0.23755 -0.01646 -0.83077 6 Ti -0.13596 0.03405 -0.12949 7 Ti -0.24488 -0.61678 5.10055 8 O 0.05498 0.29579 -2.29929 9 O -0.33145 -0.06349 -0.11043 10 O -1.03645 0.22527 1.05658 11 O 1.21429 -0.56046 0.49041 12 Ti 0.05039 -0.17296 -0.84169 13 Ti 0.00645 -0.00285 -4.36668 14 O -0.00262 0.00038 -1.02643 15 O -0.00263 0.00868 3.96376 16 O -0.48836 -0.00460 -0.81663 17 O 0.48094 -0.00302 -0.80653 18 Ti 0.13625 0.03939 -0.03318 19 Ti 0.41640 -0.34105 4.75972 20 O -0.10563 0.20345 -2.43406 21 O -0.01180 0.45329 0.34025 22 O -0.85822 -0.30102 0.69930 23 O 0.95286 0.23860 1.10715 24 Ti -0.11378 0.45688 0.36461 25 Ti -0.01486 0.20327 -3.81335 26 O 0.01298 0.03628 -1.22204 27 O 0.02179 -0.03300 3.51398 28 O -0.17552 -0.00980 -0.85063 29 O 0.18232 -0.00503 -0.86380 30 Ti -0.15589 0.00396 -0.23074 31 Ti -0.04105 0.03493 4.18357 32 O 0.09670 -0.08616 -2.05654 33 O -0.02052 -0.30137 0.28117 34 O -1.32303 -0.03882 1.09113 35 O 2.18359 0.34360 -0.35099 36 Ti 0.19065 0.11069 -0.83869 37 Ti 0.01175 -0.00147 -4.36522 38 O -0.00264 -0.00419 -1.02111 39 O -0.01570 -0.00872 3.99513 40 O -0.49047 0.00083 -0.83503 41 O 0.47797 0.00570 -0.81769 42 Ti 0.15020 -0.00599 -0.09082 43 Ti 0.44744 -0.16194 4.49443 44 O -0.09377 0.06477 -2.42092 45 O 0.39327 -0.08524 0.30471 46 O -1.71513 0.20943 -0.03136 47 O 1.09386 -0.19067 1.05851 48 Ti 0.07151 -0.65026 0.43052 49 Ti -0.01641 -0.35072 -3.88144 50 O -0.00294 0.15540 -1.14739 51 O 0.00703 0.13782 3.82991 52 O -0.18443 0.00520 -0.84775 53 O 0.20769 0.01054 -0.86609 54 Ti -0.11768 -0.03103 -0.06117 55 Ti -0.62883 0.39571 4.05181 56 O 0.13829 -0.19516 -2.28519 57 O -0.04586 0.10163 -0.09481 58 O -1.25086 0.14785 1.13725 59 O 1.73817 -0.28299 -0.16030 60 Ti 0.17709 0.05885 -0.83393 61 Ti 0.01490 0.01688 -4.35472 62 O -0.00296 -0.00107 -1.02689 63 O -0.01360 -0.00031 3.94419 64 O -0.49347 0.00192 -0.84084 65 O 0.48101 -0.00372 -0.82296 66 Ti 0.11466 -0.02987 -0.00550 67 Ti 0.37484 0.07874 3.74927 68 O -0.12061 -0.28030 -2.45119 69 O -0.16366 0.39255 -0.13504 70 O -1.55506 0.26841 0.15067 71 O 0.91348 0.10346 0.95762 72 Ti -0.13130 0.39824 -0.64450 73 Ti -0.01126 -0.31509 -4.24551 74 O 0.01014 -0.02655 -1.07893 75 O -0.00394 -0.04642 3.96457 76 O -0.24746 0.01497 -0.82386 77 O 0.24931 0.00054 -0.83348 78 Ti -0.12525 -0.00156 -0.11986 79 Ti -0.15477 0.65984 4.97316 80 O 0.02238 -0.00632 -2.81015 81 O -0.03868 -0.06905 -0.25813 82 O -1.15519 -0.27605 1.12115 83 O 1.20782 0.32386 0.64880 84 Ti 0.09409 0.00252 -0.82385 85 Ti 0.00600 -0.01386 -4.35438 86 O -0.00124 0.00564 -1.02187 87 O -0.00581 0.00259 3.98925 88 O -0.48775 0.00192 -0.82605 89 O 0.48403 0.00713 -0.81979 90 Ti 0.12162 -0.00610 -0.03500 91 Ti 0.26372 0.08844 4.82638 92 O -0.00377 -0.08486 -2.89543 93 O 0.03543 0.02482 0.31226 94 O -1.17406 0.02681 0.93596 95 O 0.87761 -0.16603 1.02286 96 Pt -0.14229 0.01748 0.02983 97 Pt 0.13212 0.16929 0.26418 98 Pt -0.46160 -0.17361 0.84818 99 Pt 0.07788 -0.25903 -0.38396 100 Pt -0.01367 0.09686 0.12885 101 Pt 0.11460 0.20003 0.32335 102 Pt -0.16072 -0.11625 0.05729 103 Pt 0.03038 0.10176 0.22078 104 Pt 0.09927 -0.40891 -0.09844 105 Pt 0.43893 0.07269 -0.62538 106 Pt -0.51303 0.33918 -0.17217 107 Pt 0.52593 -0.65179 -0.29865 108 Pt -0.30451 0.26679 -0.36455 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2017 0.0181 11.0372 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1551 0.0118 11.0245 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3998 3.0022 11.0411 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.6858 2.9501 11.0250 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.0795 5.9267 11.0298 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9423 5.8939 11.0230 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3358 8.9128 10.9387 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8692 8.9071 10.9247 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4442 0.7687 12.3064 97 Pt -2.3465 4.2487 12.2355 98 Pt -1.6115 2.7910 14.2607 99 Pt -0.9964 6.0710 13.3452 100 Pt 1.2424 0.4895 11.8789 101 Pt 0.3587 0.8483 14.2162 102 Pt 2.6094 1.6835 15.2785 103 Pt 1.2346 5.9101 12.0510 104 Pt 2.7358 2.8043 12.9910 105 Pt 0.0916 3.0262 12.2062 106 Pt -1.0801 4.9284 15.7421 107 Pt 0.4829 2.8955 16.1217 108 Pt 1.1506 4.4713 14.2089 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt Pt | | | O OPt | |Pt Pt O Ti O O Ti O | | Pt Ti|Pt O Ti OPt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Oi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:35:33 -664.85404 10 18 iter: 2 13:35:57 -1.4 -628.59489 12 20 iter: 3 13:36:17 -1.9 -625.50656 3 4 iter: 4 13:36:38 -2.0 -620.58125 5 10 iter: 5 13:36:57 -2.3 -619.39464 4 4 iter: 6 13:37:17 -2.3 -619.60813 3 3 iter: 7 13:37:36 -2.3 -618.47525 3 3 iter: 8 13:37:55 -2.5 -618.36827 3 3 iter: 9 13:38:14 -2.6 -618.39311 3 3 iter: 10 13:38:33 -2.6 -618.25258 3 3 iter: 11 13:38:53 -2.7 -618.06511 3 3 iter: 12 13:39:12 -2.8 -618.10260 3 3 iter: 13 13:39:31 -2.9 -618.03572 3 3 iter: 14 13:39:50 -3.1 -618.00447 3 3 iter: 15 13:40:09 -3.3 -618.03851 3 2 iter: 16 13:40:28 -3.3 -618.01936 3 2 iter: 17 13:40:47 -3.6 -618.01339 2 2 iter: 18 13:41:06 -3.6 -618.02627 2 2 iter: 19 13:41:25 -3.6 -618.01809 2 2 iter: 20 13:41:44 -3.9 -618.01548 2 2 iter: 21 13:42:03 -4.0 -618.01696 2 1 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -272.76417 Potential: +189.29572 External: +0.00000 XC: -550.09370 Entropy (-ST): -1.27927 Local: +16.18483 ------------------------- Free Energy: -618.65659 Zero Kelvin: -618.01696 Fermi Level: -4.61390 Total Charge: -0.000000 electrons Dipole Moment: [-107.08991905 -85.35134814 0.68442157] Forces in eV/Ang: 0 Ti -0.67236 -0.32854 0.48329 1 Ti -0.00297 0.46477 -4.15164 2 O -0.01156 -0.16068 -1.17875 3 O 0.10868 -0.09020 3.70067 4 O -0.22906 -0.01777 -0.82786 5 O 0.23029 -0.02382 -0.83036 6 Ti -0.13625 0.03346 -0.11927 7 Ti -0.28453 -0.65468 5.05980 8 O 0.06623 0.29077 -2.30991 9 O -0.22448 0.00009 -0.09699 10 O -1.04352 0.23407 1.07389 11 O 1.20077 -0.58922 0.46497 12 Ti 0.04643 -0.13874 -0.84826 13 Ti 0.00485 -0.00055 -4.36760 14 O -0.00273 -0.00103 -1.02549 15 O -0.00241 0.00667 3.96403 16 O -0.48834 -0.00981 -0.81662 17 O 0.48300 -0.00396 -0.80812 18 Ti 0.13767 0.04649 -0.03315 19 Ti 0.50825 -0.16121 5.08233 20 O -0.11500 0.18057 -2.39567 21 O -0.15443 0.16997 -0.01070 22 O -0.88695 -0.31596 0.69419 23 O 0.98987 0.26254 1.12893 24 Ti -0.12578 0.36782 0.41139 25 Ti -0.01678 0.20812 -3.79950 26 O 0.01151 0.03864 -1.22651 27 O 0.03023 -0.02539 3.49316 28 O -0.16843 -0.00876 -0.85124 29 O 0.17821 -0.00854 -0.86701 30 Ti -0.15900 0.00227 -0.23925 31 Ti -0.07425 -0.01813 4.19706 32 O 0.09619 -0.07222 -2.04793 33 O -0.10385 -0.15730 0.18542 34 O -1.31378 -0.08254 1.08921 35 O 2.20794 0.31623 -0.35717 36 Ti 0.20280 0.10928 -0.83052 37 Ti 0.01377 0.00106 -4.36332 38 O -0.00263 -0.00389 -1.02072 39 O -0.01637 -0.00873 3.99489 40 O -0.49383 -0.00197 -0.83538 41 O 0.47863 0.00663 -0.81808 42 Ti 0.15523 -0.01152 -0.06455 43 Ti 0.50005 -0.27443 4.45698 44 O -0.08630 0.07046 -2.42797 45 O 0.39816 0.05533 0.21633 46 O -1.64118 0.24678 -0.02327 47 O 1.05442 -0.23668 1.04167 48 Ti 0.02902 -0.59715 0.34631 49 Ti -0.01708 -0.36626 -3.87569 50 O -0.00183 0.15940 -1.14817 51 O -0.00045 0.13387 3.83997 52 O -0.17855 0.00580 -0.84887 53 O 0.20212 0.01899 -0.86725 54 Ti -0.11919 -0.03094 -0.06199 55 Ti -0.62228 0.26724 4.06915 56 O 0.14099 -0.20380 -2.30709 57 O 0.02869 0.00553 -0.01552 58 O -1.24318 0.16261 1.12479 59 O 1.81233 -0.28519 -0.24837 60 Ti 0.17289 0.05058 -0.83347 61 Ti 0.01588 0.01470 -4.35217 62 O -0.00263 0.00095 -1.02623 63 O -0.01265 0.00091 3.94383 64 O -0.49497 0.00830 -0.84024 65 O 0.48127 -0.00488 -0.82162 66 Ti 0.11716 -0.04034 -0.02809 67 Ti 0.37010 0.00683 3.83875 68 O -0.13179 -0.29296 -2.49572 69 O -0.07924 0.19974 0.11071 70 O -1.58194 0.23832 0.19916 71 O 0.89655 0.10971 0.94886 72 Ti -0.09339 0.38921 -0.64381 73 Ti -0.00751 -0.31419 -4.24404 74 O 0.00964 -0.03024 -1.08075 75 O -0.00704 -0.04619 3.95717 76 O -0.24369 0.01274 -0.82410 77 O 0.24097 0.00095 -0.83007 78 Ti -0.12616 -0.00089 -0.10639 79 Ti -0.17526 0.72196 4.88794 80 O 0.02361 -0.02137 -2.81452 81 O -0.00968 -0.03800 -0.22221 82 O -1.14236 -0.27039 1.12409 83 O 1.17984 0.31490 0.62784 84 Ti 0.07587 -0.02127 -0.82979 85 Ti 0.00145 -0.01715 -4.35495 86 O -0.00061 0.00529 -1.02039 87 O -0.00432 0.00340 3.99453 88 O -0.48547 0.00495 -0.82151 89 O 0.48625 0.00793 -0.82006 90 Ti 0.12394 0.00337 -0.07276 91 Ti 0.29961 0.17423 4.98261 92 O -0.01274 -0.07876 -2.86140 93 O 0.05332 -0.00088 0.06134 94 O -1.17434 0.04136 0.92766 95 O 0.88500 -0.15522 1.02602 96 Pt -0.06905 -0.02798 0.01858 97 Pt -0.01164 0.22435 0.12303 98 Pt -0.15148 -0.02576 0.17693 99 Pt 0.14136 -0.04058 -0.26368 100 Pt 0.09638 0.10404 -0.05025 101 Pt 0.06845 0.22202 0.45257 102 Pt -0.19132 -0.14607 0.03010 103 Pt -0.02068 0.21973 0.28148 104 Pt -0.02612 -0.30422 0.01101 105 Pt -0.09453 0.10290 -0.30261 106 Pt -0.25971 0.02006 -0.05341 107 Pt 0.26806 -0.27624 -0.17396 108 Pt -0.06142 0.02053 -0.29149 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1708 0.0286 11.0322 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.1073 0.0008 11.0052 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3311 3.0000 11.0529 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7600 2.9787 11.0347 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1108 5.9296 11.0305 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9211 5.9178 11.0361 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3468 8.9174 10.9361 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8789 8.9097 10.9287 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5057 0.8467 12.2233 97 Pt -2.3721 4.3625 12.2601 98 Pt -1.6859 2.8616 14.2223 99 Pt -1.0001 6.2218 13.3015 100 Pt 1.1814 0.5239 11.8694 101 Pt 0.2824 0.8748 14.1615 102 Pt 2.5215 1.6175 15.2692 103 Pt 1.2758 6.0431 12.0810 104 Pt 2.6830 2.7279 12.9791 105 Pt -0.0092 3.0680 12.1811 106 Pt -1.1217 4.9850 15.6533 107 Pt 0.4328 2.9279 16.0632 108 Pt 1.1310 4.4610 14.1234 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt| Pt | | Pt O OPt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt Pt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:43:07 -626.97499 10 15 iter: 2 13:43:29 -1.8 -621.32884 7 13 iter: 3 13:43:49 -2.1 -619.64075 4 6 iter: 4 13:44:08 -2.2 -618.59055 3 3 iter: 5 13:44:28 -2.4 -618.42578 3 3 iter: 6 13:44:47 -2.5 -618.26024 3 3 iter: 7 13:45:06 -2.6 -618.28708 3 3 iter: 8 13:45:25 -2.6 -618.11846 3 3 iter: 9 13:45:45 -2.8 -618.15079 3 3 iter: 10 13:46:04 -3.0 -618.11447 3 2 iter: 11 13:46:23 -3.1 -618.08759 3 2 iter: 12 13:46:41 -3.2 -618.09748 3 2 iter: 13 13:47:00 -3.3 -618.10595 2 2 iter: 14 13:47:19 -3.4 -618.09748 3 2 iter: 15 13:47:38 -3.6 -618.10629 2 2 iter: 16 13:47:57 -3.8 -618.10668 2 2 iter: 17 13:48:16 -4.0 -618.10253 2 1 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -266.94004 Potential: +183.87926 External: +0.00000 XC: -550.78006 Entropy (-ST): -1.25202 Local: +16.36433 ------------------------- Free Energy: -618.72854 Zero Kelvin: -618.10253 Fermi Level: -4.61179 Total Charge: -0.000000 electrons Dipole Moment: [-101.05669314 -82.14454317 0.68654585] Forces in eV/Ang: 0 Ti -0.67704 -0.47248 0.31906 1 Ti -0.00052 0.49189 -4.14132 2 O -0.01380 -0.16284 -1.18432 3 O 0.11413 -0.08446 3.67403 4 O -0.22640 -0.02045 -0.82876 5 O 0.22601 -0.01845 -0.83034 6 Ti -0.14436 0.03122 -0.10691 7 Ti -0.32105 -0.50711 5.04395 8 O 0.08379 0.27949 -2.32853 9 O -0.17966 -0.07338 -0.04095 10 O -1.03837 0.26977 1.08107 11 O 1.18747 -0.60981 0.47668 12 Ti 0.05328 -0.20098 -0.86380 13 Ti 0.00115 -0.00847 -4.36629 14 O -0.00184 0.00290 -1.02448 15 O -0.00255 0.01046 3.96918 16 O -0.49026 -0.00368 -0.81429 17 O 0.48862 -0.00186 -0.80915 18 Ti 0.14652 0.04147 -0.05117 19 Ti 0.44527 -0.57226 4.83165 20 O -0.11177 0.24162 -2.41808 21 O -0.17740 0.28479 0.45115 22 O -0.90261 -0.29122 0.71106 23 O 0.96561 0.24296 1.11308 24 Ti -0.05784 0.44875 0.27121 25 Ti -0.01089 0.19909 -3.77879 26 O 0.01458 0.04540 -1.23084 27 O 0.01254 -0.01721 3.48017 28 O -0.16467 -0.00605 -0.85284 29 O 0.17027 -0.00296 -0.86312 30 Ti -0.16729 0.00003 -0.23559 31 Ti -0.11845 -0.00200 4.16906 32 O 0.10625 -0.04612 -2.00721 33 O 0.15713 -0.12759 -0.13511 34 O -1.36570 -0.03369 1.15192 35 O 2.14552 0.32300 -0.35998 36 Ti 0.18711 0.10349 -0.86585 37 Ti 0.00922 -0.00460 -4.37025 38 O -0.00210 -0.00438 -1.01952 39 O -0.01548 -0.00805 4.00326 40 O -0.49355 0.00262 -0.83403 41 O 0.48531 0.00911 -0.81872 42 Ti 0.15659 -0.00702 -0.12020 43 Ti 0.45835 0.09764 4.34505 44 O -0.12289 0.04898 -2.35218 45 O 0.16566 -0.21339 0.15616 46 O -1.73255 0.17356 -0.14370 47 O 1.14037 -0.13609 1.09634 48 Ti 0.12719 -0.70195 0.55182 49 Ti -0.01453 -0.38393 -3.87360 50 O -0.00521 0.16420 -1.14859 51 O 0.01455 0.15022 3.83115 52 O -0.17616 0.00838 -0.84853 53 O 0.19659 0.01002 -0.86314 54 Ti -0.13006 -0.03095 -0.08105 55 Ti -0.68244 0.20388 4.16579 56 O 0.13750 -0.18794 -2.28715 57 O -0.07839 0.05966 0.07503 58 O -1.28938 0.08698 1.17135 59 O 1.77485 -0.18495 -0.12151 60 Ti 0.16072 0.11352 -0.83701 61 Ti 0.01317 0.02164 -4.36092 62 O -0.00263 -0.00300 -1.02622 63 O -0.01186 -0.00416 3.94949 64 O -0.49642 0.00182 -0.83753 65 O 0.48561 -0.00533 -0.82020 66 Ti 0.12579 -0.02884 -0.02403 67 Ti 0.44769 0.20437 3.89092 68 O -0.12240 -0.29160 -2.46940 69 O -0.12615 0.08645 -0.11669 70 O -1.63576 0.34220 0.17642 71 O 0.97832 0.04951 1.00473 72 Ti -0.12669 0.46564 -0.64884 73 Ti -0.00604 -0.31889 -4.26065 74 O 0.00979 -0.03397 -1.07829 75 O -0.00504 -0.05394 3.97587 76 O -0.24351 0.01099 -0.82450 77 O 0.24123 0.00241 -0.83098 78 Ti -0.13579 0.00502 -0.10339 79 Ti -0.10580 0.76414 4.83717 80 O 0.02398 -0.03707 -2.82783 81 O -0.07494 -0.10463 -0.15461 82 O -1.12698 -0.27597 1.10042 83 O 1.26581 0.33755 0.66614 84 Ti 0.08278 -0.01931 -0.82240 85 Ti 0.00330 -0.01053 -4.35532 86 O -0.00041 0.00578 -1.02168 87 O -0.00453 0.00432 3.98611 88 O -0.49027 0.00277 -0.82336 89 O 0.48942 0.00444 -0.81704 90 Ti 0.12984 -0.00344 -0.05752 91 Ti 0.25324 0.34188 4.97175 92 O -0.01188 -0.05178 -2.81595 93 O 0.02391 -0.01993 -0.02416 94 O -1.18601 0.03556 0.92824 95 O 0.87669 -0.14682 1.02096 96 Pt 0.09265 -0.08363 0.33020 97 Pt -0.03784 0.35279 -0.23253 98 Pt -0.20888 -0.34342 0.54790 99 Pt 0.25814 -0.15722 -0.03300 100 Pt 0.40955 -0.02691 -0.38602 101 Pt -0.21931 0.23605 0.89448 102 Pt -0.18941 -0.05802 0.03323 103 Pt -0.15669 -0.01274 -0.01192 104 Pt -0.04193 -0.24676 0.15481 105 Pt 0.17967 -0.14930 -0.38071 106 Pt -0.05521 0.02268 -0.07535 107 Pt 0.22047 -0.17270 -0.29498 108 Pt -0.14768 0.34659 -0.27642 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1483 0.0268 11.0288 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0503 0.0119 11.0109 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3100 2.9864 11.0462 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8326 2.9782 11.0528 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1177 5.9288 11.0321 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8943 5.9451 11.0271 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3448 8.9147 10.9246 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8889 8.9121 10.9309 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.4800 0.8251 12.2575 97 Pt -2.3371 4.4310 12.2858 98 Pt -1.7162 2.8345 14.2636 99 Pt -0.9664 6.2349 13.3287 100 Pt 1.2018 0.5342 11.8852 101 Pt 0.2842 0.8849 14.2396 102 Pt 2.5531 1.5565 15.2470 103 Pt 1.2815 6.0621 12.0850 104 Pt 2.6648 2.6528 12.9642 105 Pt -0.0223 3.0513 12.1919 106 Pt -1.0772 4.9601 15.6276 107 Pt 0.5381 2.9570 16.0306 108 Pt 1.1762 4.4770 14.0723 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt| Pt | | Pt O OPt | |Pt PtO Ti O O Pti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:49:18 -618.41505 3 6 iter: 2 13:49:37 -2.6 -618.23312 3 2 iter: 3 13:49:56 -2.8 -618.19773 3 2 iter: 4 13:50:15 -2.9 -618.21117 3 2 iter: 5 13:50:35 -3.0 -618.17886 3 3 iter: 6 13:50:54 -3.1 -618.19785 3 2 iter: 7 13:51:13 -3.2 -618.20100 2 3 iter: 8 13:51:32 -3.4 -618.18885 3 2 iter: 9 13:51:51 -3.6 -618.19151 2 2 iter: 10 13:52:10 -3.7 -618.18830 2 2 iter: 11 13:52:29 -3.9 -618.18814 2 2 iter: 12 13:52:48 -4.0 -618.18796 2 2 iter: 13 13:53:07 -4.1 -618.18776 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -266.45469 Potential: +183.30791 External: +0.00000 XC: -550.63432 Entropy (-ST): -1.25807 Local: +16.22237 ------------------------- Free Energy: -618.81679 Zero Kelvin: -618.18776 Fermi Level: -4.60698 Total Charge: -0.000000 electrons Dipole Moment: [-95.1541706 -82.94376948 0.69796655] Forces in eV/Ang: 0 Ti -0.59175 -0.35160 0.39901 1 Ti -0.00175 0.48123 -4.15664 2 O -0.01425 -0.16400 -1.17980 3 O 0.10904 -0.08925 3.68533 4 O -0.22950 -0.02163 -0.82889 5 O 0.23126 -0.01434 -0.83309 6 Ti -0.13752 0.03151 -0.09609 7 Ti -0.33741 -0.41607 4.86935 8 O 0.09614 0.25716 -2.31170 9 O 0.00183 -0.09932 0.00651 10 O -1.06555 0.28473 1.09672 11 O 1.16385 -0.60632 0.49006 12 Ti 0.09116 -0.21049 -0.86559 13 Ti 0.00272 -0.00966 -4.36150 14 O -0.00190 0.00506 -1.02482 15 O -0.00320 0.01146 3.96939 16 O -0.49033 0.00254 -0.81637 17 O 0.48787 -0.00235 -0.81043 18 Ti 0.14139 0.03332 -0.03998 19 Ti 0.39134 -0.49053 4.97380 20 O -0.10014 0.25230 -2.45148 21 O 0.15240 0.23833 0.41421 22 O -0.93298 -0.23877 0.76170 23 O 0.93036 0.21381 1.09300 24 Ti -0.02587 0.39062 0.36153 25 Ti -0.00723 0.21416 -3.78888 26 O 0.01479 0.04172 -1.22800 27 O 0.00388 -0.01612 3.48588 28 O -0.16695 -0.00599 -0.85343 29 O 0.17074 0.00115 -0.86239 30 Ti -0.16219 -0.00124 -0.23799 31 Ti -0.16925 -0.04765 4.00161 32 O 0.11258 -0.04325 -2.01442 33 O 0.18112 -0.00536 -0.08539 34 O -1.38361 -0.03409 1.17520 35 O 2.06491 0.36082 -0.41095 36 Ti 0.18274 0.06534 -0.88259 37 Ti 0.00659 -0.00948 -4.37020 38 O -0.00177 -0.00292 -1.01956 39 O -0.01560 -0.00512 4.00704 40 O -0.49112 0.00593 -0.83381 41 O 0.48504 0.00934 -0.81882 42 Ti 0.15003 -0.00383 -0.12945 43 Ti 0.48289 0.15141 4.59205 44 O -0.13399 0.10435 -2.33070 45 O -0.00251 0.07793 -0.11286 46 O -1.69747 0.05808 -0.05460 47 O 1.12448 -0.05069 1.10745 48 Ti 0.11866 -0.70496 0.53837 49 Ti -0.01268 -0.38512 -3.87654 50 O -0.00653 0.16530 -1.14662 51 O 0.01793 0.15152 3.84094 52 O -0.17609 0.01191 -0.84842 53 O 0.19570 0.00582 -0.86338 54 Ti -0.12681 -0.03386 -0.09001 55 Ti -0.69296 0.18098 4.18132 56 O 0.13400 -0.18498 -2.25560 57 O -0.10844 0.06176 0.07766 58 O -1.32420 0.06910 1.19052 59 O 1.75972 -0.15809 -0.09246 60 Ti 0.16478 0.16587 -0.84199 61 Ti 0.01209 0.02129 -4.36341 62 O -0.00301 -0.00440 -1.02619 63 O -0.01152 -0.00768 3.95565 64 O -0.49479 -0.00144 -0.83761 65 O 0.48438 -0.00352 -0.81907 66 Ti 0.12458 -0.02141 -0.01646 67 Ti 0.47581 0.07058 4.21074 68 O -0.11415 -0.27814 -2.52472 69 O 0.03097 -0.29482 0.12037 70 O -1.63941 0.39307 0.21384 71 O 1.04266 -0.02230 1.05411 72 Ti -0.13866 0.44817 -0.66417 73 Ti -0.00761 -0.32166 -4.27030 74 O 0.00998 -0.03143 -1.07642 75 O -0.00444 -0.05188 3.98995 76 O -0.24468 0.01048 -0.82448 77 O 0.24520 0.00196 -0.83313 78 Ti -0.13141 0.00804 -0.10254 79 Ti -0.08991 0.63147 4.70351 80 O 0.02469 -0.03488 -2.85061 81 O -0.05471 -0.07086 0.08588 82 O -1.13454 -0.28806 1.09838 83 O 1.27784 0.33398 0.69228 84 Ti 0.11753 -0.02406 -0.81983 85 Ti 0.00611 -0.00427 -4.35418 86 O -0.00055 0.00362 -1.02294 87 O -0.00718 0.00360 3.97991 88 O -0.49160 -0.00116 -0.82493 89 O 0.48750 0.00211 -0.81513 90 Ti 0.12337 -0.00368 -0.02401 91 Ti 0.22642 0.57227 4.85022 92 O -0.00699 -0.06485 -2.84392 93 O 0.01012 0.00035 -0.08290 94 O -1.15566 0.02463 0.93007 95 O 0.83836 -0.11980 1.00255 96 Pt -0.13649 -0.10301 0.15477 97 Pt -0.26281 -0.46508 -0.53392 98 Pt -0.11084 -0.08171 0.01767 99 Pt 0.40863 0.28300 -0.03436 100 Pt -0.13725 -0.19703 0.15878 101 Pt -0.24149 0.00400 -0.12433 102 Pt 0.06303 -0.08226 0.28932 103 Pt 0.01623 0.16331 -0.40065 104 Pt 0.20228 0.09632 0.11430 105 Pt -0.03296 -0.13993 -0.12265 106 Pt -0.11320 0.03497 0.22363 107 Pt 0.10422 -0.04470 -0.09836 108 Pt -0.12797 0.04033 -0.13699 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1173 0.0137 11.0218 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0586 0.0439 11.0510 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3387 2.9709 11.0504 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8553 2.9704 11.0446 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1053 5.9347 11.0312 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8928 5.9292 11.0353 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3401 8.9099 10.9294 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8902 8.9141 10.9177 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5110 0.8226 12.3061 97 Pt -2.2880 4.3834 12.2397 98 Pt -1.7430 2.8337 14.2713 99 Pt -0.9201 6.2334 13.3025 100 Pt 1.1660 0.5000 11.8905 101 Pt 0.2627 0.9033 14.2590 102 Pt 2.5516 1.5565 15.2959 103 Pt 1.2704 6.0799 12.0543 104 Pt 2.6834 2.6616 12.9930 105 Pt 0.0199 3.0337 12.1630 106 Pt -1.1150 4.9440 15.6590 107 Pt 0.5145 2.9450 16.0221 108 Pt 1.1291 4.4800 14.0652 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt| Pt | | Pt O Pt | |Pt PtO Ti O O Ti O | | Pt Ti|Pt O Ti O Pt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:54:11 -628.80308 11 15 iter: 2 13:54:33 -1.7 -621.61000 10 15 iter: 3 13:54:53 -2.0 -620.23438 3 4 iter: 4 13:55:12 -2.2 -618.98672 4 3 iter: 5 13:55:32 -2.3 -618.71427 3 4 iter: 6 13:55:51 -2.4 -618.51617 3 3 iter: 7 13:56:10 -2.6 -618.38509 3 3 iter: 8 13:56:30 -2.7 -618.27481 2 3 iter: 9 13:56:49 -2.8 -618.36348 3 3 iter: 10 13:57:08 -2.9 -618.26189 3 2 iter: 11 13:57:27 -3.1 -618.24414 2 2 iter: 12 13:57:46 -3.1 -618.27323 3 2 iter: 13 13:58:05 -3.2 -618.26466 3 2 iter: 14 13:58:24 -3.3 -618.23409 3 3 iter: 15 13:58:43 -3.4 -618.25949 3 2 iter: 16 13:59:02 -3.5 -618.25505 2 2 iter: 17 13:59:21 -3.7 -618.23801 3 2 iter: 18 13:59:40 -3.6 -618.25226 3 2 iter: 19 13:59:59 -4.1 -618.25434 2 2 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -272.09077 Potential: +188.37542 External: +0.00000 XC: -550.22101 Entropy (-ST): -1.25846 Local: +16.31126 ------------------------- Free Energy: -618.88356 Zero Kelvin: -618.25434 Fermi Level: -4.61040 Total Charge: -0.000000 electrons Dipole Moment: [-99.75653593 -84.82559865 0.70494709] Forces in eV/Ang: 0 Ti -0.58903 -0.22324 0.35279 1 Ti 0.00455 0.50585 -4.14807 2 O -0.01488 -0.17226 -1.18743 3 O 0.10766 -0.10204 3.65195 4 O -0.22255 -0.02258 -0.83176 5 O 0.21803 -0.01874 -0.83011 6 Ti -0.14567 0.02851 -0.07588 7 Ti -0.38162 -0.54600 4.87917 8 O 0.11255 0.24441 -2.35032 9 O 0.02329 -0.00142 0.07615 10 O -1.05623 0.28585 1.11485 11 O 1.13565 -0.67740 0.44970 12 Ti 0.05535 -0.17636 -0.87655 13 Ti -0.00411 -0.00862 -4.36761 14 O -0.00156 0.00380 -1.02393 15 O -0.00046 0.00966 3.97668 16 O -0.48990 0.00119 -0.81158 17 O 0.49454 -0.00270 -0.81288 18 Ti 0.15218 0.04346 -0.06547 19 Ti 0.46073 0.05139 5.13411 20 O -0.10531 0.20712 -2.29796 21 O 0.08666 -0.13867 -0.16556 22 O -1.03947 -0.23537 0.78074 23 O 0.99368 0.23367 1.11380 24 Ti 0.01065 0.23696 0.29392 25 Ti -0.00626 0.22588 -3.75306 26 O 0.01399 0.04377 -1.23667 27 O 0.00706 -0.00515 3.43720 28 O -0.15599 -0.00474 -0.85591 29 O 0.15927 -0.00693 -0.86387 30 Ti -0.17477 -0.00196 -0.24778 31 Ti -0.26991 -0.09163 4.08519 32 O 0.10789 -0.03242 -2.02246 33 O 0.05234 0.10481 0.02583 34 O -1.34307 -0.08149 1.16611 35 O 2.08992 0.35800 -0.44378 36 Ti 0.16372 0.05933 -0.88465 37 Ti 0.00612 -0.00625 -4.37324 38 O -0.00120 -0.00357 -1.01930 39 O -0.01614 -0.00583 4.01042 40 O -0.49531 -0.00209 -0.83307 41 O 0.48943 0.01096 -0.81837 42 Ti 0.15856 -0.00454 -0.10589 43 Ti 0.59792 -0.07235 4.59551 44 O -0.14342 0.12769 -2.37364 45 O -0.17562 0.03510 -0.03943 46 O -1.67046 0.02435 -0.05915 47 O 1.12880 -0.05134 1.12591 48 Ti 0.09129 -0.73703 0.50911 49 Ti -0.01286 -0.40502 -3.84820 50 O -0.00686 0.17384 -1.15205 51 O 0.02151 0.15847 3.83602 52 O -0.16563 0.01136 -0.85060 53 O 0.18602 0.01419 -0.86454 54 Ti -0.13498 -0.03214 -0.09038 55 Ti -0.73166 0.09147 4.34219 56 O 0.14231 -0.19316 -2.28722 57 O 0.02950 -0.03645 -0.03102 58 O -1.31022 0.09319 1.18439 59 O 1.83354 -0.14183 -0.12799 60 Ti 0.14592 0.15434 -0.84810 61 Ti 0.01291 0.01968 -4.36523 62 O -0.00269 -0.00272 -1.02576 63 O -0.00936 -0.00634 3.96185 64 O -0.49864 0.00640 -0.83744 65 O 0.48780 -0.00489 -0.81728 66 Ti 0.13286 -0.03229 -0.04050 67 Ti 0.45654 0.15421 4.03009 68 O -0.11997 -0.25494 -2.44795 69 O 0.03542 -0.16704 -0.04448 70 O -1.63905 0.43566 0.15868 71 O 1.06291 -0.04651 1.06773 72 Ti -0.08663 0.46607 -0.66330 73 Ti -0.00260 -0.33789 -4.26757 74 O 0.00963 -0.03380 -1.07851 75 O -0.00921 -0.05372 3.99535 76 O -0.23862 0.00854 -0.82504 77 O 0.23285 0.00552 -0.82798 78 Ti -0.13958 0.00934 -0.08376 79 Ti -0.08872 0.72862 4.70583 80 O 0.03071 -0.04778 -2.84926 81 O -0.02793 -0.01463 -0.01227 82 O -1.11765 -0.28666 1.10390 83 O 1.26136 0.37028 0.64829 84 Ti 0.07578 -0.03896 -0.83144 85 Ti -0.00041 -0.00734 -4.35962 86 O 0.00098 0.00411 -1.02196 87 O -0.00354 0.00468 3.99046 88 O -0.49061 0.00220 -0.81857 89 O 0.49339 0.00240 -0.81600 90 Ti 0.13219 -0.00105 -0.08413 91 Ti 0.25862 0.22194 4.83483 92 O -0.00887 -0.06738 -2.87869 93 O -0.01991 -0.00357 0.25697 94 O -1.22045 0.02164 0.92624 95 O 0.88240 -0.12048 1.01527 96 Pt -0.07221 -0.03169 0.16165 97 Pt -0.05807 0.20911 -0.00406 98 Pt 0.03548 -0.14933 -0.19402 99 Pt -0.31942 -0.09249 0.21529 100 Pt 0.02084 -0.04317 0.29692 101 Pt -0.04897 -0.05388 -0.20430 102 Pt -0.06338 0.00622 -0.03273 103 Pt 0.34835 -0.00116 -0.20132 104 Pt 0.05009 -0.02803 0.10380 105 Pt -0.33031 -0.37802 0.12108 106 Pt -0.09270 0.10783 0.02835 107 Pt 0.12815 0.13913 -0.02060 108 Pt 0.04541 0.12789 -0.29691 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.1121 0.0086 11.0250 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0628 0.0418 11.0522 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3606 2.9725 11.0492 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8244 2.9778 11.0396 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1064 5.9332 11.0242 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8921 5.9129 11.0410 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3380 8.9035 10.9328 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8893 8.9108 10.9293 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5497 0.8248 12.2949 97 Pt -2.3204 4.4460 12.2154 98 Pt -1.7641 2.8326 14.2241 99 Pt -0.9314 6.2658 13.2928 100 Pt 1.1642 0.4756 11.9059 101 Pt 0.2275 0.8951 14.2625 102 Pt 2.5289 1.5819 15.3006 103 Pt 1.2730 6.0966 12.0243 104 Pt 2.6653 2.6451 12.9849 105 Pt -0.0350 3.0076 12.1470 106 Pt -1.1496 4.9641 15.6295 107 Pt 0.4907 2.9872 15.9852 108 Pt 1.1043 4.4895 14.0020 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt Pt | | | O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt Pt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:01:03 -628.10006 10 15 iter: 2 14:01:25 -1.8 -621.63933 8 14 iter: 3 14:01:45 -2.1 -620.05686 3 4 iter: 4 14:02:04 -2.2 -618.79008 4 3 iter: 5 14:02:23 -2.3 -618.84076 3 3 iter: 6 14:02:43 -2.5 -618.48493 4 3 iter: 7 14:03:02 -2.6 -618.41393 2 3 iter: 8 14:03:21 -2.6 -618.38730 3 3 iter: 9 14:03:40 -2.8 -618.30636 3 3 iter: 10 14:03:59 -3.0 -618.28354 3 2 iter: 11 14:04:18 -3.1 -618.32732 3 2 iter: 12 14:04:37 -3.1 -618.28845 3 2 iter: 13 14:04:57 -3.3 -618.27492 3 3 iter: 14 14:05:16 -3.3 -618.31189 3 2 iter: 15 14:05:35 -3.4 -618.29285 3 2 iter: 16 14:05:54 -3.6 -618.29329 2 2 iter: 17 14:06:13 -3.8 -618.30187 2 2 iter: 18 14:06:31 -3.9 -618.29677 2 2 iter: 19 14:06:50 -4.1 -618.29519 2 2 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.68436 Potential: +188.06351 External: +0.00000 XC: -550.35019 Entropy (-ST): -1.26376 Local: +16.30774 ------------------------- Free Energy: -618.92707 Zero Kelvin: -618.29519 Fermi Level: -4.61363 Total Charge: -0.000000 electrons Dipole Moment: [-95.87922658 -84.85361291 0.69392891] Forces in eV/Ang: 0 Ti -0.50291 -0.13800 0.40173 1 Ti 0.00806 0.50531 -4.15983 2 O -0.01557 -0.18159 -1.18759 3 O 0.10490 -0.11061 3.65293 4 O -0.21920 -0.02271 -0.83007 5 O 0.21152 -0.02160 -0.82491 6 Ti -0.14855 0.02982 -0.08360 7 Ti -0.38774 -0.60947 4.95144 8 O 0.11634 0.23410 -2.35891 9 O 0.00883 0.03874 0.01112 10 O -1.06471 0.27626 1.12158 11 O 1.12785 -0.69587 0.43991 12 Ti 0.04979 -0.15122 -0.87477 13 Ti -0.00821 -0.00664 -4.37100 14 O -0.00100 0.00161 -1.02366 15 O -0.00017 0.00743 3.97545 16 O -0.48759 -0.00334 -0.80800 17 O 0.49642 -0.00351 -0.81275 18 Ti 0.15281 0.05135 -0.08748 19 Ti 0.45898 -0.12851 5.21916 20 O -0.10542 0.20387 -2.28695 21 O -0.02074 -0.17699 -0.17091 22 O -1.06782 -0.25004 0.78437 23 O 1.02143 0.23021 1.11960 24 Ti 0.05001 0.23937 0.26283 25 Ti -0.00564 0.26227 -3.74011 26 O 0.01502 0.03608 -1.24233 27 O 0.00103 -0.00990 3.38713 28 O -0.14907 -0.00700 -0.85665 29 O 0.15277 -0.01124 -0.86296 30 Ti -0.17969 -0.00047 -0.24806 31 Ti -0.32667 -0.12747 4.17026 32 O 0.10724 -0.01784 -2.03514 33 O -0.06856 0.06259 0.09292 34 O -1.32775 -0.10505 1.15595 35 O 2.10244 0.37756 -0.43987 36 Ti 0.17164 0.07749 -0.86855 37 Ti 0.00600 -0.00156 -4.37222 38 O -0.00121 -0.00467 -1.01946 39 O -0.01665 -0.00746 4.00528 40 O -0.49533 -0.00542 -0.83213 41 O 0.49039 0.00992 -0.81693 42 Ti 0.16203 -0.00251 -0.10854 43 Ti 0.59167 0.05558 4.56486 44 O -0.13870 0.12502 -2.37204 45 O -0.03646 0.06340 0.04116 46 O -1.73560 -0.00959 -0.09549 47 O 1.12503 -0.08801 1.11304 48 Ti 0.03401 -0.81570 0.50822 49 Ti -0.01240 -0.40981 -3.81619 50 O -0.00883 0.18223 -1.15782 51 O 0.03370 0.16741 3.81098 52 O -0.15804 0.01148 -0.85277 53 O 0.17782 0.01568 -0.86687 54 Ti -0.13856 -0.03487 -0.07817 55 Ti -0.71069 -0.01596 4.26322 56 O 0.14023 -0.19647 -2.31135 57 O 0.09861 -0.03801 0.07713 58 O -1.29604 0.10861 1.16792 59 O 1.85741 -0.18886 -0.11906 60 Ti 0.13945 0.11636 -0.84325 61 Ti 0.01223 0.01864 -4.36166 62 O -0.00219 -0.00075 -1.02603 63 O -0.00935 -0.00349 3.95576 64 O -0.49955 0.00795 -0.83733 65 O 0.48961 -0.00526 -0.81747 66 Ti 0.13445 -0.04058 -0.03827 67 Ti 0.46066 -0.08863 3.77930 68 O -0.12194 -0.23884 -2.41296 69 O -0.17125 0.42785 -0.16296 70 O -1.63502 0.46378 0.09496 71 O 1.02225 -0.00707 1.03665 72 Ti -0.07576 0.47481 -0.66269 73 Ti 0.00024 -0.36743 -4.26171 74 O 0.00965 -0.02642 -1.07861 75 O -0.01095 -0.05133 4.00448 76 O -0.23416 0.01111 -0.82576 77 O 0.22486 0.01209 -0.82608 78 Ti -0.14074 0.00720 -0.08520 79 Ti -0.06403 0.80832 4.63026 80 O 0.03522 -0.05649 -2.83618 81 O -0.02086 0.06727 -0.07956 82 O -1.11451 -0.27812 1.10060 83 O 1.28367 0.40493 0.63179 84 Ti 0.05504 -0.04173 -0.83249 85 Ti -0.00341 -0.01282 -4.36020 86 O 0.00147 0.00538 -1.02103 87 O -0.00107 0.00551 3.99371 88 O -0.48951 0.00826 -0.81771 89 O 0.49553 0.00507 -0.81684 90 Ti 0.13334 -0.00605 -0.12970 91 Ti 0.25467 0.31496 4.91546 92 O -0.00668 -0.07064 -2.79522 93 O 0.00541 0.01219 0.00779 94 O -1.27367 0.02546 0.93382 95 O 0.92169 -0.12839 1.02743 96 Pt 0.07338 -0.12741 0.28523 97 Pt 0.21765 -0.47747 0.35421 98 Pt -0.15072 0.11128 -0.00896 99 Pt -0.09078 -0.02121 0.05192 100 Pt -0.07607 0.05635 0.31000 101 Pt 0.03271 -0.00056 -0.18855 102 Pt -0.20028 -0.04019 -0.06341 103 Pt 0.08225 0.14608 -0.04034 104 Pt 0.04869 0.04242 0.00602 105 Pt -0.08153 -0.28079 0.15268 106 Pt -0.14833 -0.04301 -0.02390 107 Pt 0.14972 0.07608 -0.09683 108 Pt 0.04042 0.04775 -0.26631 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0704 0.0044 11.0320 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0324 0.0290 11.0388 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3524 2.9850 11.0543 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7920 2.9939 11.0315 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1515 5.9257 11.0157 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8569 5.9226 11.0281 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3397 8.8969 10.9341 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8953 8.9025 10.9548 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6163 0.7572 12.4062 97 Pt -2.3626 4.3661 12.2840 98 Pt -1.7702 2.7557 14.2583 99 Pt -0.9501 6.2546 13.2679 100 Pt 1.1376 0.4100 11.9948 101 Pt 0.2416 0.8874 14.3044 102 Pt 2.5574 1.5722 15.3030 103 Pt 1.3011 6.0906 11.9591 104 Pt 2.6478 2.6045 12.9673 105 Pt -0.1421 2.9340 12.1620 106 Pt -1.1795 4.9510 15.5855 107 Pt 0.5902 3.0943 15.9335 108 Pt 1.0904 4.4997 13.8626 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O TPt Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:07:52 -618.54219 3 6 iter: 2 14:08:11 -2.6 -618.39431 3 3 iter: 3 14:08:30 -2.7 -618.39221 3 2 iter: 4 14:08:49 -2.8 -618.35214 3 2 iter: 5 14:09:08 -2.8 -618.33859 2 3 iter: 6 14:09:27 -3.0 -618.33914 2 3 iter: 7 14:09:46 -3.1 -618.32234 3 3 iter: 8 14:10:04 -3.3 -618.33057 3 2 iter: 9 14:10:23 -3.4 -618.32316 2 2 iter: 10 14:10:42 -3.6 -618.32475 2 2 iter: 11 14:11:01 -3.7 -618.32876 2 2 iter: 12 14:11:19 -3.9 -618.32409 2 2 iter: 13 14:11:38 -4.1 -618.32662 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -272.09822 Potential: +188.10353 External: +0.00000 XC: -549.93997 Entropy (-ST): -1.21412 Local: +16.21510 ------------------------- Free Energy: -618.93368 Zero Kelvin: -618.32662 Fermi Level: -4.61944 Total Charge: -0.000000 electrons Dipole Moment: [-85.45933777 -86.55893409 0.68385883] Forces in eV/Ang: 0 Ti -0.27812 0.10720 0.56233 1 Ti 0.00527 0.48191 -4.18308 2 O -0.01562 -0.18411 -1.18303 3 O 0.08045 -0.12593 3.66135 4 O -0.21949 -0.02309 -0.82632 5 O 0.21650 -0.02044 -0.82431 6 Ti -0.14670 0.03425 -0.10391 7 Ti -0.42684 -0.57310 5.06045 8 O 0.13777 0.21571 -2.34869 9 O -0.01893 0.11869 -0.10265 10 O -1.10289 0.30077 1.14075 11 O 1.10779 -0.71291 0.43318 12 Ti 0.09450 -0.15474 -0.88140 13 Ti -0.00378 -0.01203 -4.37160 14 O -0.00168 0.00234 -1.02262 15 O -0.00266 0.00790 3.98069 16 O -0.48829 -0.00016 -0.81192 17 O 0.49317 -0.00219 -0.81182 18 Ti 0.14806 0.04747 -0.08742 19 Ti 0.40292 -0.56274 5.43251 20 O -0.10339 0.24344 -2.37551 21 O 0.14631 0.02019 0.05051 22 O -1.06788 -0.26251 0.81419 23 O 0.98717 0.20449 1.10849 24 Ti 0.16157 0.13140 0.37299 25 Ti -0.00278 0.29581 -3.75133 26 O 0.01678 0.01972 -1.24110 27 O -0.01656 -0.00691 3.36429 28 O -0.14776 -0.01067 -0.85523 29 O 0.15358 -0.00912 -0.86336 30 Ti -0.18270 0.00064 -0.24647 31 Ti -0.52026 -0.20609 4.38400 32 O 0.11307 0.03074 -2.03091 33 O -0.09189 -0.07778 -0.06821 34 O -1.36254 -0.12340 1.19782 35 O 1.97431 0.37339 -0.30163 36 Ti 0.21450 0.12365 -0.86164 37 Ti 0.00662 0.00219 -4.37436 38 O -0.00140 -0.00711 -1.01943 39 O -0.01870 -0.01057 4.00221 40 O -0.49404 -0.00509 -0.83107 41 O 0.48889 0.00625 -0.81592 42 Ti 0.16601 0.00259 -0.10236 43 Ti 0.62507 -0.01620 4.56906 44 O -0.12052 0.07829 -2.36337 45 O 0.02905 -0.26900 0.25139 46 O -1.81872 -0.10672 0.03507 47 O 1.09082 -0.08730 1.09082 48 Ti -0.11192 -0.84953 0.50671 49 Ti -0.01026 -0.37720 -3.79120 50 O -0.01246 0.18299 -1.16473 51 O 0.05591 0.16490 3.77404 52 O -0.15559 0.01272 -0.85557 53 O 0.17378 0.00905 -0.87207 54 Ti -0.14395 -0.04049 -0.06723 55 Ti -0.63287 -0.26534 4.03575 56 O 0.11953 -0.19028 -2.32729 57 O 0.08537 0.07594 0.21737 58 O -1.30030 0.07559 1.14998 59 O 1.84944 -0.30673 -0.14585 60 Ti 0.17700 0.11714 -0.82098 61 Ti 0.01161 0.02341 -4.35691 62 O -0.00264 -0.00129 -1.02685 63 O -0.01087 -0.00403 3.94634 64 O -0.49866 -0.00025 -0.83952 65 O 0.48932 -0.00629 -0.81614 66 Ti 0.13914 -0.03287 0.00144 67 Ti 0.46890 0.35064 3.82325 68 O -0.10845 -0.30646 -2.51715 69 O 0.15094 -0.20266 0.16527 70 O -1.70635 0.47405 0.25124 71 O 0.91192 -0.02366 0.96899 72 Ti -0.12988 0.47211 -0.66874 73 Ti -0.00209 -0.40436 -4.24533 74 O 0.01063 -0.01269 -1.07802 75 O -0.00739 -0.04464 4.01757 76 O -0.23326 0.01419 -0.82689 77 O 0.22518 0.01491 -0.83144 78 Ti -0.13760 0.00410 -0.09795 79 Ti 0.01823 0.90670 4.47577 80 O 0.03801 -0.08811 -2.81871 81 O -0.03166 0.14905 -0.10058 82 O -1.11623 -0.25640 1.07530 83 O 1.40272 0.43561 0.63892 84 Ti 0.09647 -0.08595 -0.82861 85 Ti 0.00066 -0.01588 -4.35425 86 O 0.00064 0.00755 -1.02087 87 O -0.00436 0.00856 3.99009 88 O -0.49038 0.01161 -0.82292 89 O 0.49300 0.00953 -0.81562 90 Ti 0.12950 -0.01145 -0.09304 91 Ti 0.23485 0.55366 5.14694 92 O -0.00821 -0.03070 -2.75696 93 O 0.01818 0.13687 -0.55608 94 O -1.22760 0.04152 0.92497 95 O 0.83268 -0.07622 0.99119 96 Pt -0.07619 -0.31913 -0.08265 97 Pt -0.07679 0.50409 -0.37448 98 Pt -0.33281 0.27202 0.51211 99 Pt 0.23689 -0.25350 -0.24183 100 Pt 0.16377 0.08399 -0.55489 101 Pt -0.16005 0.09983 0.27405 102 Pt -0.22143 0.05070 -0.07084 103 Pt -0.37986 0.71512 0.00067 104 Pt 0.06851 0.01270 0.03417 105 Pt 0.59302 -0.46819 -0.09617 106 Pt -0.15246 -0.17986 0.04955 107 Pt -0.00314 -0.08192 -0.16320 108 Pt 0.07023 -0.25135 0.12451 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0908 0.0064 11.0286 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0473 0.0353 11.0453 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3564 2.9789 11.0518 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8078 2.9861 11.0355 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1295 5.9294 11.0199 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8741 5.9178 11.0344 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3389 8.9001 10.9335 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8924 8.9066 10.9423 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5837 0.7902 12.3518 97 Pt -2.3420 4.4051 12.2505 98 Pt -1.7672 2.7933 14.2416 99 Pt -0.9409 6.2601 13.2801 100 Pt 1.1506 0.4420 11.9514 101 Pt 0.2347 0.8912 14.2839 102 Pt 2.5435 1.5769 15.3018 103 Pt 1.2873 6.0935 11.9910 104 Pt 2.6563 2.6244 12.9759 105 Pt -0.0897 2.9700 12.1547 106 Pt -1.1649 4.9574 15.6070 107 Pt 0.5416 3.0420 15.9588 108 Pt 1.0972 4.4947 13.9307 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | PtPt Pt | | | O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt Pt | | O Ti O O Ti O | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:12:39 -618.35745 3 5 iter: 2 14:12:58 -2.8 -618.40009 3 2 iter: 3 14:13:16 -3.0 -618.36890 3 2 iter: 4 14:13:35 -3.1 -618.36289 2 2 iter: 5 14:13:54 -3.1 -618.41387 3 3 iter: 6 14:14:13 -3.1 -618.35328 3 2 iter: 7 14:14:32 -3.3 -618.33912 2 2 iter: 8 14:14:51 -3.3 -618.36084 3 2 iter: 9 14:15:09 -3.7 -618.36606 2 2 iter: 10 14:15:28 -3.8 -618.36499 2 2 iter: 11 14:15:47 -4.0 -618.36345 2 1 iter: 12 14:16:05 -4.0 -618.36867 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -271.96934 Potential: +188.16211 External: +0.00000 XC: -550.14945 Entropy (-ST): -1.22956 Local: +16.20279 ------------------------- Free Energy: -618.98345 Zero Kelvin: -618.36867 Fermi Level: -4.61676 Total Charge: 0.000000 electrons Dipole Moment: [-90.54675019 -85.77720937 0.69746284] Forces in eV/Ang: 0 Ti -0.38455 0.00633 0.48502 1 Ti 0.00687 0.49512 -4.17219 2 O -0.01564 -0.18381 -1.18486 3 O 0.09252 -0.12018 3.65757 4 O -0.21838 -0.02314 -0.82793 5 O 0.21307 -0.02141 -0.82450 6 Ti -0.14831 0.03159 -0.09648 7 Ti -0.40900 -0.59426 5.00444 8 O 0.12803 0.22485 -2.35084 9 O 0.01925 0.07328 -0.04689 10 O -1.08262 0.28735 1.13174 11 O 1.11966 -0.70782 0.43621 12 Ti 0.07109 -0.14815 -0.88122 13 Ti -0.00627 -0.00874 -4.37195 14 O -0.00136 0.00142 -1.02346 15 O -0.00149 0.00726 3.98039 16 O -0.48816 -0.00209 -0.81001 17 O 0.49496 -0.00310 -0.81209 18 Ti 0.15173 0.05208 -0.08858 19 Ti 0.43091 -0.35210 5.33041 20 O -0.10465 0.22124 -2.33140 21 O 0.07149 -0.07353 -0.06232 22 O -1.07001 -0.25996 0.79997 23 O 1.00396 0.21683 1.11492 24 Ti 0.10936 0.17205 0.31714 25 Ti -0.00571 0.28150 -3.74482 26 O 0.01603 0.02795 -1.24221 27 O -0.00870 -0.00691 3.37494 28 O -0.14675 -0.00902 -0.85617 29 O 0.15184 -0.01078 -0.86360 30 Ti -0.18140 -0.00015 -0.24867 31 Ti -0.43653 -0.16610 4.27386 32 O 0.11119 0.00677 -2.02983 33 O -0.07990 -0.01067 0.00716 34 O -1.34477 -0.11550 1.17798 35 O 2.03833 0.37450 -0.36696 36 Ti 0.19604 0.10078 -0.86890 37 Ti 0.00717 0.00137 -4.37308 38 O -0.00129 -0.00599 -1.01978 39 O -0.01786 -0.00918 4.00578 40 O -0.49508 -0.00589 -0.83167 41 O 0.48963 0.00809 -0.81627 42 Ti 0.16521 -0.00056 -0.09942 43 Ti 0.61525 0.02510 4.56326 44 O -0.13035 0.10133 -2.36815 45 O 0.00686 -0.11490 0.15144 46 O -1.77668 -0.05971 -0.02782 47 O 1.10444 -0.08786 1.10234 48 Ti -0.03487 -0.84552 0.50537 49 Ti -0.01265 -0.39367 -3.80029 50 O -0.01068 0.18352 -1.16130 51 O 0.04535 0.16740 3.79366 52 O -0.15575 0.01222 -0.85453 53 O 0.17485 0.01313 -0.86999 54 Ti -0.14081 -0.03735 -0.07093 55 Ti -0.67752 -0.13811 4.14439 56 O 0.13035 -0.19352 -2.31847 57 O 0.08462 0.01227 0.14581 58 O -1.29701 0.09319 1.15964 59 O 1.85919 -0.24197 -0.12951 60 Ti 0.15732 0.11057 -0.83485 61 Ti 0.01257 0.02038 -4.35901 62 O -0.00238 -0.00045 -1.02681 63 O -0.01014 -0.00333 3.95303 64 O -0.49922 0.00478 -0.83859 65 O 0.48940 -0.00552 -0.81676 66 Ti 0.13671 -0.03963 -0.01815 67 Ti 0.46675 0.12993 3.80171 68 O -0.11576 -0.27130 -2.46501 69 O 0.01613 0.07879 0.02177 70 O -1.67326 0.47426 0.18026 71 O 0.96388 -0.01518 1.00271 72 Ti -0.10415 0.47771 -0.66967 73 Ti -0.00020 -0.38946 -4.25306 74 O 0.01008 -0.01961 -1.07832 75 O -0.00897 -0.04850 4.01410 76 O -0.23321 0.01291 -0.82632 77 O 0.22444 0.01363 -0.82898 78 Ti -0.13924 0.00586 -0.09230 79 Ti -0.01816 0.86014 4.54741 80 O 0.03677 -0.07317 -2.82510 81 O -0.02746 0.11031 -0.09053 82 O -1.11470 -0.26620 1.08860 83 O 1.34465 0.41768 0.64124 84 Ti 0.07063 -0.06280 -0.83374 85 Ti -0.00201 -0.01540 -4.35779 86 O 0.00107 0.00655 -1.02116 87 O -0.00263 0.00714 3.99465 88 O -0.49005 0.01012 -0.82050 89 O 0.49443 0.00734 -0.81622 90 Ti 0.13130 -0.00776 -0.10844 91 Ti 0.24644 0.44041 5.03282 92 O -0.00741 -0.05040 -2.77540 93 O 0.00760 0.07469 -0.29021 94 O -1.25159 0.03517 0.93032 95 O 0.87634 -0.10190 1.00996 96 Pt -0.01218 -0.20979 0.09675 97 Pt 0.07439 0.00226 -0.06406 98 Pt -0.24254 0.18275 0.22130 99 Pt 0.09128 -0.14905 -0.11527 100 Pt 0.04085 0.09689 -0.11343 101 Pt -0.06865 0.06669 0.02241 102 Pt -0.21214 -0.01397 -0.05276 103 Pt -0.14903 0.38938 -0.00887 104 Pt 0.05576 0.03353 0.00179 105 Pt 0.22611 -0.37230 0.07821 106 Pt -0.16660 -0.12027 0.00790 107 Pt 0.07516 -0.03307 -0.10841 108 Pt 0.07624 -0.03282 -0.11240 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0584 0.0086 11.0321 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0311 0.0266 11.0343 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3387 2.9791 11.0606 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8370 2.9861 11.0412 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1616 5.9358 11.0273 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8550 5.9266 11.0363 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3366 8.9020 10.9277 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8968 8.9089 10.9330 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6419 0.7701 12.4014 97 Pt -2.3122 4.4486 12.2363 98 Pt -1.8491 2.7978 14.2547 99 Pt -0.9309 6.3146 13.2671 100 Pt 1.1124 0.4142 11.9938 101 Pt 0.1713 0.8892 14.3069 102 Pt 2.4895 1.5535 15.3032 103 Pt 1.2879 6.1799 11.9580 104 Pt 2.6398 2.5996 12.9772 105 Pt -0.1284 2.9129 12.1751 106 Pt -1.2228 4.9605 15.5920 107 Pt 0.5410 3.1138 15.9033 108 Pt 1.0684 4.5098 13.8274 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | | Pt | | PtPt O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt Pt | | O Ti O O Pt O | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:17:07 -618.44760 3 6 iter: 2 14:17:26 -2.5 -618.71832 4 4 iter: 3 14:17:45 -2.7 -618.52974 3 3 iter: 4 14:18:04 -2.9 -618.40257 3 3 iter: 5 14:18:23 -2.8 -618.44654 3 2 iter: 6 14:18:42 -3.1 -618.49927 3 3 iter: 7 14:19:01 -3.1 -618.45308 3 2 iter: 8 14:19:19 -3.3 -618.46976 3 2 iter: 9 14:19:38 -3.4 -618.46189 2 2 iter: 10 14:19:57 -3.6 -618.45272 2 2 iter: 11 14:20:15 -3.8 -618.45356 2 2 iter: 12 14:20:34 -3.9 -618.44187 3 2 iter: 13 14:20:53 -3.9 -618.44582 2 1 iter: 14 14:21:11 -4.2 -618.44839 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -277.61738 Potential: +193.00742 External: +0.00000 XC: -549.43103 Entropy (-ST): -1.21609 Local: +16.20065 ------------------------- Free Energy: -619.05643 Zero Kelvin: -618.44839 Fermi Level: -4.61902 Total Charge: -0.000000 electrons Dipole Moment: [-86.24257003 -86.33572784 0.69004943] Forces in eV/Ang: 0 Ti -0.27482 0.10446 0.54445 1 Ti 0.00606 0.48836 -4.17417 2 O -0.01542 -0.17919 -1.18576 3 O 0.08111 -0.12242 3.64390 4 O -0.21820 -0.02175 -0.82857 5 O 0.21473 -0.01930 -0.82600 6 Ti -0.14790 0.02956 -0.08873 7 Ti -0.46280 -0.42895 5.00480 8 O 0.14478 0.19934 -2.34930 9 O -0.00128 0.08499 -0.10830 10 O -1.09537 0.30806 1.14735 11 O 1.09367 -0.72353 0.42877 12 Ti 0.09281 -0.16860 -0.88924 13 Ti -0.00568 -0.01242 -4.37107 14 O -0.00141 0.00407 -1.02258 15 O -0.00234 0.00933 3.98247 16 O -0.48993 0.00237 -0.81137 17 O 0.49643 0.00020 -0.81367 18 Ti 0.14928 0.04432 -0.07812 19 Ti 0.41402 -0.34995 5.13173 20 O -0.10584 0.22707 -2.36408 21 O 0.09375 0.00987 0.12476 22 O -1.06871 -0.26516 0.80377 23 O 0.97767 0.21033 1.10548 24 Ti 0.18679 0.06927 0.42295 25 Ti -0.00211 0.27160 -3.75098 26 O 0.01667 0.02512 -1.23797 27 O -0.01666 0.00207 3.39008 28 O -0.14718 -0.00719 -0.85607 29 O 0.15243 -0.00533 -0.86200 30 Ti -0.18319 -0.00133 -0.25086 31 Ti -0.55994 -0.20876 4.43373 32 O 0.10929 0.03451 -2.03392 33 O -0.04342 -0.02169 -0.15884 34 O -1.35534 -0.11261 1.20822 35 O 1.94636 0.40542 -0.34155 36 Ti 0.19230 0.10190 -0.87318 37 Ti 0.00596 -0.00153 -4.37663 38 O -0.00121 -0.00560 -1.01922 39 O -0.01813 -0.00888 4.00730 40 O -0.49493 -0.00185 -0.83125 41 O 0.49097 0.00835 -0.81632 42 Ti 0.16409 -0.00020 -0.11620 43 Ti 0.67286 0.08111 4.57555 44 O -0.14018 0.10841 -2.35136 45 O -0.05157 0.01144 0.08219 46 O -1.78838 -0.10790 0.01925 47 O 1.11086 -0.05835 1.11821 48 Ti -0.08563 -0.86086 0.56973 49 Ti -0.00920 -0.37046 -3.80279 50 O -0.01277 0.17829 -1.16422 51 O 0.06279 0.16892 3.77472 52 O -0.15504 0.01326 -0.85465 53 O 0.17316 0.01015 -0.86949 54 Ti -0.14612 -0.03699 -0.07961 55 Ti -0.67791 -0.12389 4.33372 56 O 0.11743 -0.17452 -2.31147 57 O -0.03715 -0.00230 0.02649 58 O -1.30408 0.06152 1.16154 59 O 1.83258 -0.23681 -0.04896 60 Ti 0.14803 0.13752 -0.82757 61 Ti 0.01121 0.02306 -4.36176 62 O -0.00245 -0.00266 -1.02659 63 O -0.00952 -0.00574 3.95307 64 O -0.49864 0.00221 -0.83783 65 O 0.49004 -0.00609 -0.81470 66 Ti 0.14026 -0.03127 -0.01705 67 Ti 0.45426 0.08343 3.90643 68 O -0.11178 -0.26397 -2.45312 69 O 0.06679 0.00808 0.02350 70 O -1.65357 0.49085 0.17789 71 O 0.99101 -0.04933 1.01480 72 Ti -0.13587 0.51551 -0.65043 73 Ti -0.00097 -0.39522 -4.24773 74 O 0.01065 -0.01598 -1.07808 75 O -0.00651 -0.05006 4.01629 76 O -0.23321 0.01069 -0.82715 77 O 0.22394 0.00997 -0.83116 78 Ti -0.13983 0.00861 -0.08388 79 Ti 0.03725 0.78419 4.51461 80 O 0.04171 -0.07973 -2.86962 81 O -0.01432 0.10500 0.04063 82 O -1.10700 -0.25158 1.06985 83 O 1.44161 0.49672 0.58979 84 Ti 0.08471 -0.07231 -0.83198 85 Ti -0.00134 -0.01205 -4.35653 86 O 0.00105 0.00610 -1.02136 87 O -0.00325 0.00729 3.98970 88 O -0.49142 0.00594 -0.82139 89 O 0.49532 0.00552 -0.81479 90 Ti 0.13283 -0.00831 -0.08519 91 Ti 0.24122 0.43028 4.91243 92 O -0.00788 -0.04477 -2.80947 93 O 0.01696 0.04100 -0.08363 94 O -1.27485 0.02671 0.91513 95 O 0.86548 -0.09335 1.00196 96 Pt -0.17206 -0.26145 -0.07162 97 Pt -0.03170 -0.23196 -0.05886 98 Pt -0.06692 0.19920 0.04542 99 Pt 0.15372 -0.23774 0.05484 100 Pt 0.21127 0.04545 -0.39103 101 Pt -0.11730 0.14168 0.24140 102 Pt -0.19064 0.10197 -0.04855 103 Pt -0.05271 0.21580 -0.06751 104 Pt 0.06822 0.01821 0.01265 105 Pt 0.09892 -0.36052 -0.05117 106 Pt -0.17682 0.00844 -0.09288 107 Pt 0.10011 -0.16073 -0.17374 108 Pt 0.13287 0.16421 0.01949 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0228 0.0169 11.0253 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0400 0.0222 11.0314 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3422 2.9743 11.0601 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8281 2.9847 11.0477 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1855 5.9376 11.0353 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8473 5.9292 11.0406 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3317 8.9115 10.9319 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.9016 8.9135 10.9264 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7185 0.7196 12.4615 97 Pt -2.3017 4.4211 12.2163 98 Pt -1.9231 2.7919 14.2632 99 Pt -0.9116 6.2923 13.2454 100 Pt 1.0917 0.3702 12.0328 101 Pt 0.0834 0.8832 14.3627 102 Pt 2.4315 1.5624 15.3040 103 Pt 1.2826 6.2531 11.9042 104 Pt 2.6252 2.5724 12.9648 105 Pt -0.1657 2.8048 12.1749 106 Pt -1.3096 4.9608 15.5647 107 Pt 0.5441 3.1880 15.8412 108 Pt 1.0494 4.5322 13.7117 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Pt Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:22:13 -618.58421 3 6 iter: 2 14:22:32 -2.7 -618.56086 3 2 iter: 3 14:22:51 -2.8 -618.53653 3 2 iter: 4 14:23:10 -2.9 -618.54472 3 2 iter: 5 14:23:29 -3.0 -618.52470 3 2 iter: 6 14:23:48 -3.1 -618.52233 2 3 iter: 7 14:24:07 -3.3 -618.52489 3 2 iter: 8 14:24:26 -3.5 -618.51969 2 2 iter: 9 14:24:45 -3.6 -618.52122 2 2 iter: 10 14:25:04 -3.8 -618.51877 2 2 iter: 11 14:25:23 -3.9 -618.51958 2 2 iter: 12 14:25:42 -4.1 -618.51992 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.85462 Potential: +195.79762 External: +0.00000 XC: -549.06018 Entropy (-ST): -1.21205 Local: +16.20328 ------------------------- Free Energy: -619.12594 Zero Kelvin: -618.51992 Fermi Level: -4.62589 Total Charge: 0.000000 electrons Dipole Moment: [-78.76985238 -88.38350961 0.66511387] Forces in eV/Ang: 0 Ti -0.13349 0.23425 0.63000 1 Ti 0.00537 0.47921 -4.17827 2 O -0.01504 -0.17778 -1.18537 3 O 0.06728 -0.12885 3.63488 4 O -0.21566 -0.02479 -0.82854 5 O 0.21308 -0.01975 -0.82614 6 Ti -0.14750 0.02936 -0.06703 7 Ti -0.51672 -0.36799 4.99519 8 O 0.16543 0.18408 -2.38264 9 O 0.05775 0.00478 -0.02836 10 O -1.10187 0.32280 1.16345 11 O 1.05761 -0.74777 0.40755 12 Ti 0.08592 -0.16381 -0.90035 13 Ti -0.00550 -0.01222 -4.37255 14 O -0.00133 0.00414 -1.02167 15 O -0.00159 0.00943 3.98477 16 O -0.49112 0.00401 -0.81198 17 O 0.49755 -0.00124 -0.81569 18 Ti 0.14792 0.04255 -0.07891 19 Ti 0.43209 -0.33335 4.97042 20 O -0.11087 0.22918 -2.35738 21 O -0.07286 -0.01855 0.16650 22 O -1.06144 -0.28447 0.78993 23 O 0.97554 0.21653 1.11082 24 Ti 0.29941 -0.04608 0.46141 25 Ti 0.00042 0.27246 -3.75405 26 O 0.01682 0.02097 -1.23637 27 O -0.02774 0.00430 3.38959 28 O -0.14624 -0.00508 -0.85794 29 O 0.15041 -0.00299 -0.86040 30 Ti -0.18592 -0.00601 -0.23623 31 Ti -0.67290 -0.20790 4.41018 32 O 0.10798 0.05506 -2.06487 33 O -0.06200 0.00853 -0.20564 34 O -1.32890 -0.13341 1.21829 35 O 1.85349 0.47109 -0.38493 36 Ti 0.17885 0.11088 -0.86868 37 Ti 0.00446 -0.00140 -4.37770 38 O -0.00113 -0.00442 -1.01900 39 O -0.01737 -0.00901 4.00686 40 O -0.49495 -0.00045 -0.82999 41 O 0.49324 0.00914 -0.81792 42 Ti 0.16719 -0.00138 -0.13231 43 Ti 0.70861 0.12294 4.54822 44 O -0.13860 0.09082 -2.32472 45 O -0.07133 -0.06266 -0.06000 46 O -1.85308 -0.15206 0.04423 47 O 1.12922 -0.07060 1.12792 48 Ti -0.21732 -0.91349 0.54583 49 Ti -0.00759 -0.34638 -3.79585 50 O -0.01436 0.17322 -1.16730 51 O 0.08013 0.17237 3.76259 52 O -0.15080 0.01855 -0.85550 53 O 0.16875 0.01038 -0.86960 54 Ti -0.15240 -0.03806 -0.09598 55 Ti -0.66295 -0.11532 4.47322 56 O 0.10374 -0.15448 -2.30566 57 O -0.02922 0.02298 -0.20971 58 O -1.28904 0.05255 1.15253 59 O 1.80370 -0.27935 0.01679 60 Ti 0.14615 0.12519 -0.82171 61 Ti 0.01156 0.02187 -4.36257 62 O -0.00263 -0.00266 -1.02650 63 O -0.00959 -0.00530 3.95364 64 O -0.49834 0.00204 -0.83603 65 O 0.48987 -0.00315 -0.81269 66 Ti 0.14455 -0.02982 -0.02623 67 Ti 0.41898 0.16348 3.96050 68 O -0.11412 -0.26993 -2.43604 69 O 0.13457 -0.07846 -0.05386 70 O -1.65736 0.49390 0.19514 71 O 0.98798 -0.05146 1.00371 72 Ti -0.19224 0.56905 -0.61660 73 Ti -0.00308 -0.40727 -4.23495 74 O 0.01098 -0.01098 -1.07906 75 O -0.00174 -0.05338 4.01529 76 O -0.22878 0.00886 -0.82645 77 O 0.21922 0.00707 -0.83167 78 Ti -0.14047 0.01428 -0.08965 79 Ti 0.09934 0.81724 4.65940 80 O 0.05326 -0.08639 -2.87057 81 O 0.01506 -0.02648 -0.03555 82 O -1.12102 -0.22305 1.06147 83 O 1.55691 0.60074 0.50430 84 Ti 0.08995 -0.07721 -0.83708 85 Ti 0.00029 -0.01179 -4.35779 86 O 0.00093 0.00504 -1.02086 87 O -0.00352 0.00698 3.99128 88 O -0.49245 0.00404 -0.82077 89 O 0.49425 0.00424 -0.81254 90 Ti 0.13572 -0.00573 -0.07512 91 Ti 0.26491 0.35629 4.90872 92 O -0.01342 -0.02875 -2.83097 93 O -0.00407 -0.02212 0.08728 94 O -1.30274 0.03138 0.88734 95 O 0.86355 -0.08102 1.00325 96 Pt -0.10551 -0.25425 -0.07055 97 Pt 0.02400 -0.06904 0.03644 98 Pt 0.06929 0.13341 -0.07974 99 Pt -0.08617 -0.18622 0.12537 100 Pt 0.10848 0.07861 -0.12950 101 Pt 0.03643 0.14467 -0.03571 102 Pt -0.07752 0.03117 -0.10968 103 Pt 0.03739 0.07034 -0.04008 104 Pt 0.02234 0.08101 0.05532 105 Pt 0.16211 0.09891 0.18043 106 Pt -0.16795 -0.02031 -0.06489 107 Pt -0.14917 -0.03481 -0.30755 108 Pt 0.20951 -0.23467 0.02422 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0354 0.0178 11.0247 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0494 0.0164 11.0391 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3428 2.9744 11.0514 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8172 2.9752 11.0469 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1827 5.9408 11.0253 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8652 5.9238 11.0316 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3287 8.9188 10.9300 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8996 8.9144 10.9309 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7170 0.6808 12.4680 97 Pt -2.2964 4.3937 12.2064 98 Pt -1.9258 2.7985 14.2599 99 Pt -0.9145 6.2459 13.2686 100 Pt 1.1133 0.3771 12.0363 101 Pt 0.0577 0.8887 14.3613 102 Pt 2.4086 1.5687 15.2960 103 Pt 1.2768 6.2741 11.9022 104 Pt 2.6380 2.6020 12.9642 105 Pt -0.1425 2.7920 12.1893 106 Pt -1.3511 4.9483 15.5767 107 Pt 0.5130 3.1855 15.8218 108 Pt 1.0634 4.5313 13.7109 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Pt Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:26:44 -618.53026 3 5 iter: 2 14:27:03 -2.7 -618.72351 3 4 iter: 3 14:27:22 -2.8 -618.60585 3 2 iter: 4 14:27:41 -3.1 -618.53999 3 2 iter: 5 14:28:00 -3.1 -618.59547 3 2 iter: 6 14:28:19 -3.2 -618.56625 3 2 iter: 7 14:28:38 -3.4 -618.57649 3 2 iter: 8 14:28:57 -3.5 -618.55436 3 2 iter: 9 14:29:16 -3.7 -618.55060 2 2 iter: 10 14:29:35 -3.8 -618.55858 2 2 iter: 11 14:29:54 -4.0 -618.55522 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -278.77937 Potential: +193.90000 External: +0.00000 XC: -549.26817 Entropy (-ST): -1.23200 Local: +16.20833 ------------------------- Free Energy: -619.17122 Zero Kelvin: -618.55522 Fermi Level: -4.62532 Total Charge: -0.000000 electrons Dipole Moment: [-79.54434278 -88.91603278 0.66037939] Forces in eV/Ang: 0 Ti -0.09940 0.23807 0.69338 1 Ti 0.00574 0.46808 -4.18121 2 O -0.01462 -0.17406 -1.18249 3 O 0.06569 -0.12644 3.63917 4 O -0.21818 -0.02313 -0.83011 5 O 0.21507 -0.02042 -0.82658 6 Ti -0.14699 0.02924 -0.05218 7 Ti -0.50472 -0.32756 4.92926 8 O 0.16024 0.19923 -2.38428 9 O 0.00154 0.01262 -0.00719 10 O -1.08267 0.31751 1.15605 11 O 1.04711 -0.72117 0.41532 12 Ti 0.07272 -0.16606 -0.89519 13 Ti -0.00594 -0.01136 -4.37257 14 O -0.00110 0.00361 -1.02204 15 O -0.00102 0.00932 3.98129 16 O -0.49131 0.00310 -0.81241 17 O 0.49820 -0.00016 -0.81722 18 Ti 0.14771 0.04303 -0.07593 19 Ti 0.42911 -0.35591 5.03828 20 O -0.10995 0.23592 -2.34482 21 O -0.14186 -0.00630 0.02520 22 O -1.04713 -0.28965 0.78130 23 O 0.97681 0.22229 1.11109 24 Ti 0.31461 -0.04891 0.50208 25 Ti 0.00026 0.26724 -3.76749 26 O 0.01637 0.01989 -1.23360 27 O -0.02623 0.00466 3.40744 28 O -0.14986 -0.00486 -0.85931 29 O 0.15403 -0.00385 -0.86032 30 Ti -0.18335 -0.00740 -0.22274 31 Ti -0.65271 -0.24687 4.31657 32 O 0.10838 0.05628 -2.08247 33 O -0.02905 0.04621 -0.09911 34 O -1.31513 -0.13108 1.21044 35 O 1.84556 0.47584 -0.40000 36 Ti 0.16808 0.10702 -0.86607 37 Ti 0.00428 -0.00131 -4.37717 38 O -0.00122 -0.00441 -1.01920 39 O -0.01632 -0.00914 4.00444 40 O -0.49512 -0.00060 -0.82975 41 O 0.49330 0.00880 -0.82001 42 Ti 0.16600 -0.00470 -0.13226 43 Ti 0.69889 0.01094 4.58570 44 O -0.13284 0.09243 -2.33086 45 O -0.04631 -0.03408 -0.06629 46 O -1.84980 -0.13006 0.06574 47 O 1.13426 -0.09003 1.12465 48 Ti -0.21937 -0.91746 0.56457 49 Ti -0.00736 -0.33121 -3.80240 50 O -0.01407 0.16846 -1.16707 51 O 0.08012 0.17174 3.75694 52 O -0.15408 0.01799 -0.85563 53 O 0.17256 0.01079 -0.86870 54 Ti -0.14942 -0.03569 -0.09220 55 Ti -0.67445 -0.06294 4.38422 56 O 0.10726 -0.15437 -2.33515 57 O -0.00313 -0.00046 -0.09246 58 O -1.27048 0.05509 1.15068 59 O 1.77840 -0.28160 0.03218 60 Ti 0.13645 0.11912 -0.82561 61 Ti 0.01168 0.02093 -4.36294 62 O -0.00236 -0.00220 -1.02652 63 O -0.00924 -0.00465 3.95307 64 O -0.49832 0.00303 -0.83551 65 O 0.48951 -0.00300 -0.81364 66 Ti 0.14120 -0.02991 -0.03283 67 Ti 0.40498 0.07767 3.88789 68 O -0.12045 -0.28891 -2.46148 69 O 0.09229 -0.04128 0.06126 70 O -1.64559 0.45915 0.19730 71 O 0.99951 -0.03848 1.00930 72 Ti -0.20821 0.56589 -0.59998 73 Ti -0.00294 -0.40580 -4.23122 74 O 0.01057 -0.00878 -1.07911 75 O 0.00006 -0.05359 4.00936 76 O -0.23066 0.00801 -0.82710 77 O 0.22009 0.00639 -0.83133 78 Ti -0.13928 0.01475 -0.07639 79 Ti 0.11369 0.89470 4.62138 80 O 0.05489 -0.08876 -2.88382 81 O 0.02283 -0.11995 0.00365 82 O -1.12024 -0.21285 1.06552 83 O 1.54941 0.61786 0.49501 84 Ti 0.08189 -0.06589 -0.83616 85 Ti -0.00082 -0.01205 -4.35857 86 O 0.00102 0.00521 -1.02111 87 O -0.00255 0.00681 3.99004 88 O -0.49158 0.00425 -0.82013 89 O 0.49465 0.00329 -0.81407 90 Ti 0.13564 -0.00431 -0.07579 91 Ti 0.29485 0.44210 4.94315 92 O -0.01494 -0.03923 -2.81717 93 O 0.00056 -0.05789 -0.03452 94 O -1.29634 0.04940 0.87388 95 O 0.87214 -0.08922 1.01258 96 Pt 0.00445 0.06542 -0.12957 97 Pt 0.02430 0.00272 0.04228 98 Pt -0.09077 -0.09077 -0.18373 99 Pt -0.00807 -0.06326 0.01908 100 Pt 0.03072 0.03768 -0.05434 101 Pt 0.16472 -0.02869 -0.02626 102 Pt 0.01110 0.06986 -0.13970 103 Pt -0.04131 -0.05712 0.07516 104 Pt 0.12657 -0.16858 0.09089 105 Pt -0.08134 -0.02891 0.03355 106 Pt -0.24781 0.03227 0.09560 107 Pt -0.04409 0.00707 -0.13615 108 Pt 0.17663 0.07106 -0.13272 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0424 0.0194 11.0228 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0338 0.0060 11.0511 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3470 2.9733 11.0425 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8090 2.9678 11.0421 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1843 5.9430 11.0122 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8831 5.9245 11.0287 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3283 8.9158 10.9290 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8995 8.9106 10.9284 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7331 0.6405 12.4611 97 Pt -2.3032 4.3861 12.1935 98 Pt -1.9539 2.7964 14.2273 99 Pt -0.9053 6.2134 13.2860 100 Pt 1.1247 0.3763 12.0398 101 Pt 0.0292 0.8836 14.3569 102 Pt 2.3926 1.5759 15.2743 103 Pt 1.2657 6.3206 11.8821 104 Pt 2.6537 2.5872 12.9485 105 Pt -0.1541 2.7512 12.1971 106 Pt -1.4296 4.9324 15.5674 107 Pt 0.4880 3.2238 15.7524 108 Pt 1.0921 4.5435 13.6444 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | | Pt | | PtPt O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Pt Pt | | Pti | O O Ti O O | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:30:56 -618.75446 3 5 iter: 2 14:31:16 -2.8 -618.57787 3 3 iter: 3 14:31:35 -2.9 -618.61050 3 2 iter: 4 14:31:54 -3.0 -618.61484 3 2 iter: 5 14:32:13 -3.1 -618.58672 3 2 iter: 6 14:32:32 -3.2 -618.61510 3 2 iter: 7 14:32:51 -3.4 -618.60912 2 2 iter: 8 14:33:10 -3.6 -618.59639 3 2 iter: 9 14:33:29 -3.8 -618.60158 2 2 iter: 10 14:33:48 -3.9 -618.59301 2 2 iter: 11 14:34:07 -4.0 -618.59489 2 1 iter: 12 14:34:25 -4.1 -618.60180 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -276.29526 Potential: +191.58137 External: +0.00000 XC: -549.49281 Entropy (-ST): -1.22713 Local: +16.21846 ------------------------- Free Energy: -619.21537 Zero Kelvin: -618.60180 Fermi Level: -4.63064 Total Charge: -0.000000 electrons Dipole Moment: [-76.80466529 -89.43001819 0.66617483] Forces in eV/Ang: 0 Ti -0.06454 0.24000 0.71510 1 Ti 0.00614 0.44974 -4.18224 2 O -0.01449 -0.16993 -1.18115 3 O 0.06383 -0.12320 3.65240 4 O -0.21801 -0.02036 -0.83144 5 O 0.21443 -0.01640 -0.82712 6 Ti -0.14694 0.02602 -0.04190 7 Ti -0.49443 -0.37249 4.91216 8 O 0.15923 0.20153 -2.39493 9 O -0.00434 -0.01396 0.01190 10 O -1.07956 0.31415 1.15685 11 O 1.05134 -0.69977 0.42579 12 Ti 0.07284 -0.16099 -0.89602 13 Ti -0.00698 -0.01149 -4.37108 14 O -0.00061 0.00392 -1.02205 15 O -0.00060 0.00917 3.98408 16 O -0.49035 0.00615 -0.81249 17 O 0.49815 0.00228 -0.81954 18 Ti 0.14811 0.03923 -0.08040 19 Ti 0.40219 -0.37858 5.04422 20 O -0.10027 0.24532 -2.30853 21 O -0.15518 0.04351 -0.22491 22 O -1.06278 -0.26459 0.78504 23 O 0.97123 0.21923 1.10378 24 Ti 0.33516 -0.03080 0.50522 25 Ti 0.00168 0.26564 -3.77927 26 O 0.01607 0.01487 -1.23066 27 O -0.02794 -0.00062 3.42453 28 O -0.15174 -0.00556 -0.86083 29 O 0.15445 -0.00506 -0.85898 30 Ti -0.18291 -0.00451 -0.19881 31 Ti -0.63713 -0.27290 4.20085 32 O 0.10851 0.04168 -2.11090 33 O 0.00009 0.05427 -0.04669 34 O -1.29444 -0.13441 1.20352 35 O 1.83683 0.49204 -0.41365 36 Ti 0.14856 0.10749 -0.86907 37 Ti 0.00251 -0.00122 -4.37606 38 O -0.00103 -0.00474 -1.01932 39 O -0.01442 -0.00955 4.00741 40 O -0.49334 -0.00100 -0.82876 41 O 0.49356 0.00774 -0.82181 42 Ti 0.16682 -0.00071 -0.13956 43 Ti 0.67640 -0.11120 4.61339 44 O -0.13029 0.08539 -2.34246 45 O -0.02211 0.01213 -0.03069 46 O -1.89421 -0.15409 0.06959 47 O 1.13097 -0.10196 1.11193 48 Ti -0.28130 -0.93042 0.56638 49 Ti -0.00585 -0.30745 -3.80241 50 O -0.01448 0.16284 -1.16963 51 O 0.08646 0.17328 3.74347 52 O -0.15461 0.01608 -0.85753 53 O 0.17156 0.00697 -0.86825 54 Ti -0.15069 -0.03400 -0.06647 55 Ti -0.66660 0.00535 4.29597 56 O 0.10428 -0.16101 -2.39093 57 O 0.02537 -0.04108 0.01816 58 O -1.23292 0.04904 1.14374 59 O 1.73728 -0.31909 0.07378 60 Ti 0.11151 0.12372 -0.83294 61 Ti 0.01080 0.02095 -4.36138 62 O -0.00209 -0.00233 -1.02647 63 O -0.00795 -0.00476 3.95569 64 O -0.49795 0.00049 -0.83565 65 O 0.49030 -0.00520 -0.81616 66 Ti 0.14148 -0.02869 -0.02635 67 Ti 0.40361 0.07541 3.79892 68 O -0.12592 -0.30674 -2.46676 69 O 0.01642 -0.00269 0.08344 70 O -1.62962 0.42525 0.18382 71 O 1.02005 -0.02145 1.02212 72 Ti -0.23412 0.52621 -0.57094 73 Ti -0.00344 -0.40910 -4.21892 74 O 0.01020 -0.00272 -1.08059 75 O 0.00345 -0.05160 4.00132 76 O -0.22995 0.00908 -0.82917 77 O 0.21796 0.00605 -0.83188 78 Ti -0.13962 0.01343 -0.05738 79 Ti 0.14058 0.88656 4.54026 80 O 0.05815 -0.07170 -2.89839 81 O 0.02448 -0.05920 0.02041 82 O -1.08724 -0.20140 1.05621 83 O 1.55004 0.69093 0.44167 84 Ti 0.07338 -0.07466 -0.84015 85 Ti -0.00145 -0.01188 -4.35678 86 O 0.00126 0.00536 -1.02110 87 O -0.00135 0.00760 3.99227 88 O -0.49171 0.00400 -0.82100 89 O 0.49526 0.00362 -0.81606 90 Ti 0.13715 -0.00796 -0.06773 91 Ti 0.33322 0.43214 4.87224 92 O -0.01474 -0.04059 -2.82794 93 O -0.00851 -0.00729 0.01641 94 O -1.29338 0.07157 0.83897 95 O 0.87206 -0.10073 1.02065 96 Pt 0.04963 0.14425 -0.06007 97 Pt 0.10680 0.07185 0.12588 98 Pt -0.13167 -0.19947 -0.02347 99 Pt -0.06076 -0.15040 0.10653 100 Pt 0.01426 -0.03549 -0.01669 101 Pt 0.22644 -0.03965 0.06507 102 Pt -0.15548 0.13062 -0.04189 103 Pt 0.02187 -0.01780 -0.09777 104 Pt 0.05826 -0.08679 0.09118 105 Pt 0.08058 0.22062 -0.01828 106 Pt -0.28777 0.05850 0.07569 107 Pt 0.04539 -0.14967 -0.11677 108 Pt 0.10125 -0.18428 -0.16615 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0453 0.0246 11.0169 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9750 -0.0122 11.0510 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3709 2.9787 11.0220 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7611 2.9554 11.0311 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1871 5.9460 10.9874 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9264 5.9235 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3302 8.9033 10.9265 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8986 8.9067 10.9233 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7686 0.5355 12.4548 97 Pt -2.3278 4.3481 12.1697 98 Pt -2.0437 2.7490 14.1629 99 Pt -0.9213 6.0876 13.3414 100 Pt 1.1604 0.3699 12.0661 101 Pt -0.0374 0.8788 14.3657 102 Pt 2.3182 1.6593 15.2526 103 Pt 1.2199 6.4227 11.8294 104 Pt 2.6730 2.5962 12.9218 105 Pt -0.1739 2.6853 12.1992 106 Pt -1.7311 4.8686 15.5662 107 Pt 0.3765 3.3106 15.6261 108 Pt 1.0987 4.5598 13.5189 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt O Pt | | Pt| O Pt | | PtO Ti O O TiPt O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:35:31 -702.22251 6 21 iter: 2 14:35:57 -1.2 -653.31426 16 26 iter: 3 14:36:21 -1.4 -638.86466 17 20 iter: 4 14:36:41 -1.7 -631.26155 5 6 iter: 5 14:37:01 -1.8 -624.78329 7 7 iter: 6 14:37:21 -1.9 -627.52418 3 7 iter: 7 14:37:41 -1.6 -621.04834 3 6 iter: 8 14:38:02 -2.0 -619.95682 4 8 iter: 9 14:38:21 -2.0 -619.52192 3 4 iter: 10 14:38:41 -2.3 -619.62326 5 8 iter: 11 14:39:01 -2.3 -619.31384 3 3 iter: 12 14:39:20 -2.4 -618.86909 3 4 iter: 13 14:39:40 -2.5 -618.97044 3 3 iter: 14 14:39:59 -2.6 -618.75837 3 3 iter: 15 14:40:18 -2.7 -618.64053 3 3 iter: 16 14:40:37 -2.7 -618.64700 3 3 iter: 17 14:40:57 -3.0 -618.67644 2 3 iter: 18 14:41:16 -3.1 -618.67488 2 2 iter: 19 14:41:35 -3.2 -618.67245 2 2 iter: 20 14:41:54 -3.4 -618.67512 2 2 iter: 21 14:42:13 -3.5 -618.66693 2 2 iter: 22 14:42:32 -3.6 -618.67203 2 2 iter: 23 14:42:51 -3.8 -618.67608 2 2 iter: 24 14:43:10 -3.9 -618.67145 2 2 iter: 25 14:43:29 -4.1 -618.67239 2 1 ------------------------------------ Converged After 25 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -279.61288 Potential: +194.32087 External: +0.00000 XC: -549.07545 Entropy (-ST): -1.23388 Local: +16.31202 ------------------------- Free Energy: -619.28933 Zero Kelvin: -618.67239 Fermi Level: -4.64353 Total Charge: 0.000000 electrons Dipole Moment: [-72.91056995 -91.11838386 0.63723645] Forces in eV/Ang: 0 Ti 0.04064 0.26313 0.80679 1 Ti 0.00684 0.38186 -4.18880 2 O -0.01416 -0.15959 -1.17478 3 O 0.05517 -0.11667 3.68468 4 O -0.21481 -0.00914 -0.83462 5 O 0.21111 -0.01033 -0.82952 6 Ti -0.14686 0.01818 -0.03514 7 Ti -0.49441 -0.54209 4.91272 8 O 0.16196 0.21008 -2.41961 9 O 0.02706 -0.09714 0.10271 10 O -1.08611 0.31141 1.16121 11 O 1.06755 -0.63407 0.45370 12 Ti 0.11214 -0.13675 -0.87371 13 Ti -0.00935 -0.01250 -4.36891 14 O 0.00035 0.00433 -1.02204 15 O -0.00161 0.00838 3.97740 16 O -0.48964 0.00815 -0.81462 17 O 0.49923 0.01177 -0.82504 18 Ti 0.14930 0.03346 -0.06623 19 Ti 0.32135 -0.48099 4.91494 20 O -0.07080 0.25248 -2.32606 21 O 0.05715 0.12527 -0.29199 22 O -1.10713 -0.18688 0.79983 23 O 0.92585 0.19345 1.06459 24 Ti 0.40486 0.07863 0.49855 25 Ti 0.00344 0.28497 -3.80996 26 O 0.01535 -0.00625 -1.22794 27 O -0.03585 -0.02271 3.43458 28 O -0.15258 -0.01095 -0.86436 29 O 0.15443 -0.00733 -0.85781 30 Ti -0.18183 0.00634 -0.13100 31 Ti -0.62872 -0.26235 3.98378 32 O 0.10764 -0.02442 -2.21087 33 O 0.02123 -0.04815 0.20256 34 O -1.25271 -0.16088 1.18261 35 O 1.80882 0.49942 -0.41713 36 Ti 0.11859 0.11888 -0.84483 37 Ti 0.00125 0.00080 -4.37315 38 O -0.00055 -0.00665 -1.01957 39 O -0.01109 -0.01149 3.99796 40 O -0.49150 0.00042 -0.82843 41 O 0.49412 0.00379 -0.82655 42 Ti 0.16743 0.00470 -0.13938 43 Ti 0.55896 -0.24541 4.55281 44 O -0.11344 0.05777 -2.39166 45 O 0.11682 0.01224 0.03142 46 O -2.00931 -0.20404 0.10969 47 O 1.06512 -0.12973 1.04134 48 Ti -0.45547 -1.04205 0.57361 49 Ti 0.00131 -0.23154 -3.77678 50 O -0.01574 0.14797 -1.18055 51 O 0.09948 0.18344 3.67476 52 O -0.15321 0.00712 -0.86563 53 O 0.16337 0.00100 -0.87016 54 Ti -0.15318 -0.02950 0.01479 55 Ti -0.68129 0.31165 4.13961 56 O 0.09769 -0.17740 -2.54980 57 O 0.15880 -0.15906 0.18581 58 O -1.10363 0.04836 1.10628 59 O 1.66709 -0.41619 0.13801 60 Ti 0.03725 0.11409 -0.82736 61 Ti 0.00503 0.02144 -4.35483 62 O -0.00088 -0.00246 -1.02639 63 O -0.00363 -0.00402 3.94584 64 O -0.49645 -0.00159 -0.83781 65 O 0.49449 -0.01267 -0.82409 66 Ti 0.13977 -0.02633 -0.01583 67 Ti 0.43074 0.13836 3.76664 68 O -0.14411 -0.33210 -2.45966 69 O -0.12345 0.04669 -0.09009 70 O -1.61007 0.34153 0.13753 71 O 1.02621 0.04991 1.02053 72 Ti -0.30513 0.41124 -0.46339 73 Ti -0.00003 -0.43638 -4.16642 74 O 0.00869 0.02260 -1.08698 75 O 0.01132 -0.04209 3.95885 76 O -0.22457 0.01314 -0.83632 77 O 0.20498 0.00631 -0.83493 78 Ti -0.14041 0.00375 -0.00568 79 Ti 0.20852 0.68639 4.43792 80 O 0.06081 0.00228 -2.95721 81 O 0.01976 0.23591 0.08016 82 O -0.98075 -0.17338 1.02422 83 O 1.54366 0.88944 0.27320 84 Ti 0.05045 -0.10014 -0.82957 85 Ti -0.00698 -0.01346 -4.35120 86 O 0.00205 0.00715 -1.02073 87 O 0.00160 0.00990 3.98569 88 O -0.49084 0.00216 -0.82510 89 O 0.49960 0.00747 -0.82239 90 Ti 0.13986 -0.01582 -0.04068 91 Ti 0.45045 0.32092 4.88104 92 O -0.01777 -0.04246 -2.86989 93 O -0.03292 0.03741 0.12025 94 O -1.32447 0.14540 0.74612 95 O 0.88344 -0.12571 1.04041 96 Pt 0.20130 0.53805 -0.05654 97 Pt 0.10160 0.03709 0.21739 98 Pt -0.26077 -0.38331 0.11741 99 Pt 0.09216 0.11376 0.23759 100 Pt -0.11674 -0.03283 0.11109 101 Pt 0.27763 -0.12041 -0.04861 102 Pt -0.22239 0.20307 0.01763 103 Pt -0.17351 -0.11957 0.07099 104 Pt 0.02836 -0.08319 0.05705 105 Pt 0.05501 0.30203 -0.04937 106 Pt 0.08153 -0.22231 -0.08965 107 Pt -0.21166 -0.00991 0.06198 108 Pt 0.22658 -0.29666 -0.23569 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0622 0.0232 11.0160 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9656 -0.0032 11.0472 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3787 2.9766 11.0252 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7747 2.9597 11.0291 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1780 5.9392 10.9901 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9363 5.9235 11.0381 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3355 8.9077 10.9268 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8944 8.9093 10.9286 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7405 0.5839 12.3977 97 Pt -2.3381 4.3596 12.1825 98 Pt -2.0617 2.7408 14.1529 99 Pt -0.9162 6.0820 13.3883 100 Pt 1.1799 0.3928 12.0476 101 Pt -0.0177 0.8687 14.3338 102 Pt 2.3005 1.6761 15.2425 103 Pt 1.2036 6.4215 11.8506 104 Pt 2.6861 2.5869 12.9131 105 Pt -0.1683 2.7199 12.1954 106 Pt -1.7577 4.8534 15.5536 107 Pt 0.3304 3.2967 15.6198 108 Pt 1.1406 4.5467 13.5241 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | | O Pt | | PtPt O Pt | | PtO Ti O O TiPt O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:44:30 -618.69793 3 5 iter: 2 14:44:50 -2.8 -618.83963 3 3 iter: 3 14:45:09 -2.9 -618.77052 3 2 iter: 4 14:45:28 -3.1 -618.72063 3 2 iter: 5 14:45:47 -3.1 -618.76963 3 2 iter: 6 14:46:06 -3.2 -618.73399 3 2 iter: 7 14:46:25 -3.4 -618.75650 3 2 iter: 8 14:46:44 -3.5 -618.74232 2 2 iter: 9 14:47:03 -3.8 -618.74177 2 2 iter: 10 14:47:22 -4.0 -618.74602 2 2 iter: 11 14:47:41 -4.0 -618.74276 2 2 iter: 12 14:48:00 -4.2 -618.74546 2 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -276.20924 Potential: +191.33139 External: +0.00000 XC: -549.48651 Entropy (-ST): -1.22732 Local: +16.23256 ------------------------- Free Energy: -619.35912 Zero Kelvin: -618.74546 Fermi Level: -4.64278 Total Charge: -0.000000 electrons Dipole Moment: [-74.44018923 -90.49610519 0.64394816] Forces in eV/Ang: 0 Ti 0.01818 0.23933 0.77381 1 Ti 0.00856 0.38445 -4.19275 2 O -0.01463 -0.16367 -1.17287 3 O 0.06079 -0.11742 3.69576 4 O -0.21402 -0.01068 -0.83373 5 O 0.20830 -0.01235 -0.82729 6 Ti -0.14816 0.02101 -0.03173 7 Ti -0.45934 -0.55622 4.86712 8 O 0.15377 0.21552 -2.42762 9 O 0.02242 -0.10546 0.11740 10 O -1.06728 0.30656 1.14701 11 O 1.07044 -0.62009 0.46716 12 Ti 0.09997 -0.13715 -0.86963 13 Ti -0.01132 -0.00948 -4.36876 14 O 0.00066 0.00311 -1.02169 15 O -0.00116 0.00746 3.97436 16 O -0.48750 0.00471 -0.81230 17 O 0.49942 0.00969 -0.82451 18 Ti 0.15070 0.03863 -0.06729 19 Ti 0.30452 -0.52853 4.95419 20 O -0.06513 0.25810 -2.33090 21 O 0.09589 0.06915 -0.19138 22 O -1.12381 -0.17030 0.81074 23 O 0.93223 0.18813 1.05741 24 Ti 0.37154 0.12772 0.47855 25 Ti 0.00398 0.29849 -3.80700 26 O 0.01525 -0.00590 -1.22874 27 O -0.03261 -0.02240 3.42439 28 O -0.15048 -0.01111 -0.86523 29 O 0.15165 -0.00847 -0.85731 30 Ti -0.18287 0.00483 -0.12574 31 Ti -0.57490 -0.21960 3.93245 32 O 0.10787 -0.05361 -2.20585 33 O 0.03944 -0.02235 0.04976 34 O -1.24643 -0.15419 1.16997 35 O 1.84575 0.49364 -0.43425 36 Ti 0.10433 0.10391 -0.84862 37 Ti 0.00012 -0.00036 -4.37125 38 O -0.00037 -0.00486 -1.01905 39 O -0.01038 -0.00989 3.99682 40 O -0.49037 0.00098 -0.82884 41 O 0.49443 0.00415 -0.82708 42 Ti 0.16710 0.00251 -0.13996 43 Ti 0.54194 -0.16161 4.46530 44 O -0.12343 0.04749 -2.38567 45 O 0.03702 -0.00061 0.06146 46 O -1.97936 -0.19700 0.05261 47 O 1.06806 -0.10546 1.04002 48 Ti -0.40815 -1.05673 0.61393 49 Ti 0.00143 -0.24411 -3.77248 50 O -0.01544 0.15327 -1.17920 51 O 0.09607 0.18728 3.66960 52 O -0.15037 0.00815 -0.86484 53 O 0.15966 0.00244 -0.86907 54 Ti -0.15405 -0.03188 0.01119 55 Ti -0.70136 0.34212 4.20820 56 O 0.10027 -0.17199 -2.55410 57 O 0.18705 -0.04538 0.06566 58 O -1.08615 0.05436 1.10313 59 O 1.67360 -0.39726 0.13746 60 Ti 0.02208 0.10881 -0.83255 61 Ti 0.00391 0.01904 -4.35658 62 O -0.00061 -0.00160 -1.02540 63 O -0.00284 -0.00342 3.94849 64 O -0.49580 0.00081 -0.83709 65 O 0.49498 -0.01137 -0.82425 66 Ti 0.14050 -0.02978 -0.02144 67 Ti 0.47715 0.14642 3.74229 68 O -0.14719 -0.32388 -2.45612 69 O -0.15475 0.09722 -0.10280 70 O -1.61597 0.34022 0.13742 71 O 1.04800 0.05329 1.04026 72 Ti -0.28882 0.38884 -0.47275 73 Ti 0.00194 -0.44243 -4.17163 74 O 0.00833 0.02284 -1.08507 75 O 0.00972 -0.04099 3.96117 76 O -0.22213 0.01437 -0.83520 77 O 0.20182 0.00920 -0.83270 78 Ti -0.14159 0.00364 -0.00890 79 Ti 0.18001 0.59326 4.58455 80 O 0.05596 0.01550 -2.95962 81 O -0.00492 0.15888 0.06405 82 O -0.97872 -0.18260 1.03002 83 O 1.51150 0.87144 0.34524 84 Ti 0.03968 -0.08026 -0.82762 85 Ti -0.00890 -0.01291 -4.35419 86 O 0.00236 0.00570 -1.02029 87 O 0.00246 0.00846 3.98595 88 O -0.48905 0.00370 -0.82335 89 O 0.49968 0.00788 -0.82169 90 Ti 0.13973 -0.01545 -0.06455 91 Ti 0.45605 0.38146 4.94704 92 O -0.01608 -0.03478 -2.83037 93 O -0.01650 0.01287 -0.02057 94 O -1.33591 0.16446 0.74944 95 O 0.90126 -0.13455 1.04528 96 Pt 0.16176 0.30681 0.09185 97 Pt 0.22138 0.13776 0.23710 98 Pt -0.18094 -0.53579 0.04799 99 Pt 0.27927 -0.03214 -0.04320 100 Pt -0.21641 -0.09604 0.14558 101 Pt 0.10283 -0.15474 -0.05956 102 Pt -0.16089 0.13764 0.17990 103 Pt -0.04545 -0.06876 -0.09515 104 Pt 0.09460 -0.11099 0.11364 105 Pt 0.04507 0.20478 -0.00590 106 Pt -0.07187 -0.16934 0.18720 107 Pt -0.01764 -0.01311 -0.02121 108 Pt -0.21530 0.00283 -0.07423 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0705 0.0127 11.0227 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9500 0.0223 11.0424 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4002 2.9602 11.0441 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8014 2.9671 11.0294 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1792 5.9270 10.9894 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9291 5.9224 11.0271 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3410 8.9259 10.9306 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8892 8.9098 10.9397 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7263 0.6336 12.3396 97 Pt -2.3549 4.3883 12.2223 98 Pt -2.1568 2.6494 14.1502 99 Pt -0.9205 6.0825 13.4561 100 Pt 1.1786 0.4255 12.0440 101 Pt 0.0006 0.8583 14.3000 102 Pt 2.2348 1.7650 15.2879 103 Pt 1.1560 6.4329 11.8489 104 Pt 2.6773 2.6146 12.9471 105 Pt -0.1838 2.7860 12.1996 106 Pt -1.9175 4.7687 15.5789 107 Pt 0.2028 3.3234 15.6121 108 Pt 1.0889 4.5791 13.5409 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:49:06 -707.04092 6 21 iter: 2 14:49:31 -1.2 -655.58054 16 26 iter: 3 14:49:55 -1.3 -639.69909 18 20 iter: 4 14:50:15 -1.6 -631.57159 5 7 iter: 5 14:50:35 -1.8 -625.30926 7 7 iter: 6 14:50:56 -1.9 -627.37389 2 7 iter: 7 14:51:15 -1.6 -621.34278 3 6 iter: 8 14:51:36 -2.1 -620.59880 5 8 iter: 9 14:51:55 -1.9 -619.69191 3 5 iter: 10 14:52:16 -2.3 -619.95358 6 9 iter: 11 14:52:36 -2.3 -619.41265 3 4 iter: 12 14:52:55 -2.4 -619.11884 3 3 iter: 13 14:53:14 -2.5 -619.13291 3 3 iter: 14 14:53:34 -2.6 -619.13110 2 3 iter: 15 14:53:53 -2.6 -618.78099 3 4 iter: 16 14:54:12 -2.7 -618.83466 3 3 iter: 17 14:54:32 -3.0 -618.86538 2 3 iter: 18 14:54:51 -3.1 -618.85311 3 3 iter: 19 14:55:10 -3.2 -618.84418 2 2 iter: 20 14:55:29 -3.4 -618.83716 2 2 iter: 21 14:55:48 -3.5 -618.83907 2 2 iter: 22 14:56:07 -3.6 -618.83964 2 2 iter: 23 14:56:26 -3.8 -618.83879 2 2 iter: 24 14:56:45 -3.8 -618.83945 2 2 iter: 25 14:57:04 -4.0 -618.84164 2 2 iter: 26 14:57:23 -4.2 -618.84274 2 1 ------------------------------------ Converged After 26 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.22975 Potential: +196.49245 External: +0.00000 XC: -548.77599 Entropy (-ST): -1.17607 Local: +16.25859 ------------------------- Free Energy: -619.43077 Zero Kelvin: -618.84274 Fermi Level: -4.64866 Total Charge: -0.000000 electrons Dipole Moment: [-73.49396393 -90.05207064 0.63044574] Forces in eV/Ang: 0 Ti 0.03251 0.19305 0.72659 1 Ti 0.01405 0.37351 -4.19612 2 O -0.01532 -0.16334 -1.17295 3 O 0.06204 -0.11333 3.70319 4 O -0.21468 -0.01395 -0.83535 5 O 0.20290 -0.01335 -0.82496 6 Ti -0.14875 0.02128 0.00403 7 Ti -0.44154 -0.43287 4.86519 8 O 0.14287 0.20653 -2.45982 9 O -0.06118 0.06292 -0.00304 10 O -1.00265 0.30856 1.12204 11 O 1.01599 -0.59495 0.47453 12 Ti 0.07074 -0.13130 -0.85529 13 Ti -0.01639 -0.00538 -4.36720 14 O 0.00106 0.00216 -1.02258 15 O 0.00151 0.00644 3.96908 16 O -0.48419 0.00294 -0.81004 17 O 0.50163 0.00657 -0.82673 18 Ti 0.15194 0.04398 -0.08046 19 Ti 0.28674 -0.62253 5.08763 20 O -0.05990 0.26245 -2.32910 21 O 0.09665 -0.21155 -0.11366 22 O -1.17958 -0.13758 0.83606 23 O 0.95827 0.18381 1.05501 24 Ti 0.32633 0.21729 0.48580 25 Ti 0.00684 0.30770 -3.81297 26 O 0.01556 -0.01411 -1.22957 27 O -0.03012 -0.02655 3.43397 28 O -0.15052 -0.00640 -0.86820 29 O 0.14939 -0.01276 -0.85725 30 Ti -0.18479 -0.00169 -0.12007 31 Ti -0.51853 -0.21544 4.19275 32 O 0.10143 -0.05597 -2.19829 33 O -0.11024 0.06953 -0.11551 34 O -1.20294 -0.16630 1.13657 35 O 1.84735 0.46654 -0.37173 36 Ti 0.08406 0.09016 -0.84290 37 Ti -0.00239 -0.00180 -4.36830 38 O -0.00005 -0.00344 -1.01954 39 O -0.00996 -0.00841 3.99533 40 O -0.48959 -0.00188 -0.83080 41 O 0.49583 0.00899 -0.83024 42 Ti 0.16671 0.00686 -0.11884 43 Ti 0.50488 0.09089 4.31553 44 O -0.13283 0.04646 -2.38014 45 O -0.04697 0.07450 0.07545 46 O -1.91292 -0.19037 0.00190 47 O 1.06696 -0.06903 1.03765 48 Ti -0.47490 -1.12721 0.58782 49 Ti -0.00168 -0.21767 -3.75712 50 O -0.01540 0.15501 -1.18689 51 O 0.09945 0.19255 3.64174 52 O -0.14389 0.00689 -0.86311 53 O 0.15381 0.00207 -0.87092 54 Ti -0.15652 -0.02922 -0.01489 55 Ti -0.70735 0.11023 4.50374 56 O 0.09986 -0.14214 -2.60620 57 O 0.05339 0.17258 0.02996 58 O -1.05797 0.05402 1.08606 59 O 1.71192 -0.42755 0.13134 60 Ti 0.02259 0.09542 -0.83169 61 Ti 0.00557 0.01518 -4.35767 62 O -0.00050 -0.00061 -1.02582 63 O -0.00260 -0.00266 3.95130 64 O -0.49624 0.00246 -0.83748 65 O 0.49408 -0.00944 -0.82263 66 Ti 0.14528 -0.03458 -0.01469 67 Ti 0.56649 0.01745 3.73409 68 O -0.14850 -0.30574 -2.49797 69 O -0.11335 0.13192 0.14063 70 O -1.63511 0.33061 0.15960 71 O 1.05000 0.03517 1.05286 72 Ti -0.26767 0.36754 -0.45922 73 Ti 0.00426 -0.47062 -4.15739 74 O 0.00779 0.03228 -1.08721 75 O 0.00854 -0.03523 3.96242 76 O -0.21581 0.01129 -0.83499 77 O 0.19398 0.01680 -0.83225 78 Ti -0.14303 0.00675 0.00183 79 Ti 0.16609 0.61804 4.87836 80 O 0.04582 -0.01192 -2.97861 81 O -0.03689 -0.19258 -0.02342 82 O -0.98655 -0.17642 1.03425 83 O 1.54536 0.90297 0.36895 84 Ti 0.01926 -0.06097 -0.82164 85 Ti -0.01111 -0.01179 -4.35662 86 O 0.00313 0.00437 -1.02060 87 O 0.00416 0.00731 3.98707 88 O -0.48748 0.00801 -0.82185 89 O 0.49986 0.00556 -0.82060 90 Ti 0.14148 -0.01846 -0.09353 91 Ti 0.46636 0.53399 4.97639 92 O -0.01848 -0.01737 -2.77261 93 O -0.01297 0.06601 -0.27131 94 O -1.38503 0.19696 0.74011 95 O 0.89869 -0.13102 1.03672 96 Pt 0.19424 0.17872 0.23441 97 Pt 0.17807 -0.20007 0.17886 98 Pt 0.09806 -0.11598 -0.19305 99 Pt -0.26059 0.13328 0.15241 100 Pt -0.07796 0.00467 -0.09044 101 Pt -0.10814 0.04974 0.03287 102 Pt -0.13753 0.18500 0.21174 103 Pt 0.15950 -0.00535 -0.12724 104 Pt -0.03999 0.02181 -0.11888 105 Pt -0.07975 -0.11372 0.06987 106 Pt -0.06472 0.06658 -0.14852 107 Pt 0.14194 -0.25084 -0.04531 108 Pt 0.33334 -0.31719 0.07317 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0609 0.0143 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9710 0.0176 11.0344 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4005 2.9630 11.0394 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8047 2.9702 11.0408 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1930 5.9358 10.9960 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9170 5.9264 11.0391 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3393 8.9180 10.9278 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8870 8.9146 10.9191 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7077 0.6537 12.3708 97 Pt -2.3250 4.3763 12.2288 98 Pt -2.1225 2.6280 14.1484 99 Pt -0.9072 6.0756 13.4652 100 Pt 1.1584 0.4035 12.0366 101 Pt 0.0315 0.8412 14.3048 102 Pt 2.2635 1.7676 15.3066 103 Pt 1.1810 6.3981 11.8548 104 Pt 2.6970 2.5811 12.9329 105 Pt -0.1603 2.7777 12.1977 106 Pt -1.8734 4.7598 15.5732 107 Pt 0.2414 3.2964 15.6322 108 Pt 1.1300 4.5400 13.5464 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:58:25 -618.88906 3 5 iter: 2 14:58:44 -2.8 -618.92180 3 2 iter: 3 14:59:03 -3.0 -618.88886 3 2 iter: 4 14:59:22 -3.1 -618.88361 2 2 iter: 5 14:59:41 -3.2 -618.88384 2 2 iter: 6 15:00:00 -3.3 -618.87056 2 2 iter: 7 15:00:19 -3.4 -618.89055 3 2 iter: 8 15:00:38 -3.5 -618.86553 3 2 iter: 9 15:00:57 -3.7 -618.86786 2 2 iter: 10 15:01:16 -3.8 -618.87981 2 2 iter: 11 15:01:35 -3.9 -618.87280 2 2 iter: 12 15:01:54 -4.1 -618.87352 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.33015 Potential: +195.71278 External: +0.00000 XC: -548.89202 Entropy (-ST): -1.17211 Local: +16.22193 ------------------------- Free Energy: -619.45958 Zero Kelvin: -618.87352 Fermi Level: -4.65231 Total Charge: -0.000000 electrons Dipole Moment: [-78.27910207 -89.96617664 0.6165217 ] Forces in eV/Ang: 0 Ti -0.01409 0.16083 0.66987 1 Ti 0.01106 0.38779 -4.18904 2 O -0.01501 -0.16322 -1.17492 3 O 0.06469 -0.11317 3.69423 4 O -0.21283 -0.01252 -0.83489 5 O 0.20395 -0.01301 -0.82698 6 Ti -0.14800 0.01821 -0.00900 7 Ti -0.45681 -0.46587 4.89103 8 O 0.14838 0.21450 -2.43835 9 O -0.00715 0.02740 -0.02938 10 O -1.02947 0.31606 1.13387 11 O 1.03709 -0.62396 0.45481 12 Ti 0.08118 -0.14509 -0.86514 13 Ti -0.01430 -0.00800 -4.36673 14 O 0.00071 0.00343 -1.02137 15 O 0.00043 0.00769 3.97158 16 O -0.48628 0.00467 -0.81181 17 O 0.50114 0.00868 -0.82653 18 Ti 0.15177 0.04179 -0.06286 19 Ti 0.31664 -0.38556 4.83291 20 O -0.06958 0.24061 -2.35932 21 O 0.17267 -0.06955 0.08369 22 O -1.13839 -0.15585 0.82445 23 O 0.93695 0.20136 1.05554 24 Ti 0.32662 0.19109 0.46631 25 Ti 0.00417 0.29504 -3.80651 26 O 0.01551 -0.00905 -1.22887 27 O -0.02842 -0.02245 3.43980 28 O -0.14775 -0.00587 -0.86593 29 O 0.14807 -0.00867 -0.85763 30 Ti -0.18427 -0.00090 -0.13314 31 Ti -0.53776 -0.27466 4.14636 32 O 0.09960 -0.05936 -2.19750 33 O -0.06798 0.04948 -0.12239 34 O -1.21941 -0.17132 1.14455 35 O 1.86307 0.47151 -0.37217 36 Ti 0.09029 0.10478 -0.84466 37 Ti -0.00046 -0.00234 -4.37015 38 O -0.00006 -0.00350 -1.01881 39 O -0.01022 -0.00888 3.99653 40 O -0.49022 0.00082 -0.83084 41 O 0.49466 0.00827 -0.82848 42 Ti 0.16796 0.00259 -0.12594 43 Ti 0.52360 0.12455 4.42297 44 O -0.13198 0.03960 -2.36587 45 O -0.01409 0.04876 -0.10502 46 O -1.90329 -0.17087 0.03553 47 O 1.08275 -0.06515 1.05728 48 Ti -0.42604 -1.06766 0.62779 49 Ti -0.00172 -0.22807 -3.76265 50 O -0.01505 0.15509 -1.18388 51 O 0.09767 0.18702 3.64653 52 O -0.14423 0.00703 -0.86272 53 O 0.15353 0.00367 -0.87002 54 Ti -0.15676 -0.02857 -0.01214 55 Ti -0.68769 0.22904 4.50179 56 O 0.09237 -0.16049 -2.57176 57 O 0.02062 0.01993 -0.07034 58 O -1.06675 0.04881 1.08131 59 O 1.74599 -0.42624 0.11152 60 Ti 0.02317 0.11089 -0.82138 61 Ti 0.00479 0.01756 -4.35771 62 O -0.00056 -0.00183 -1.02522 63 O -0.00228 -0.00396 3.94848 64 O -0.49482 0.00233 -0.83618 65 O 0.49355 -0.01078 -0.82182 66 Ti 0.14637 -0.03048 -0.02101 67 Ti 0.55273 0.12410 4.00860 68 O -0.14451 -0.27936 -2.46258 69 O -0.01436 -0.04384 -0.04611 70 O -1.64015 0.33593 0.17499 71 O 1.04428 0.01749 1.04449 72 Ti -0.26174 0.39085 -0.47600 73 Ti 0.00303 -0.46056 -4.16243 74 O 0.00840 0.02562 -1.08626 75 O 0.00814 -0.03978 3.96201 76 O -0.21701 0.01048 -0.83471 77 O 0.19622 0.01105 -0.83340 78 Ti -0.14245 0.00798 0.00230 79 Ti 0.16431 0.57461 4.78918 80 O 0.04807 0.00017 -2.98562 81 O -0.02276 -0.03819 0.02737 82 O -0.96727 -0.17411 1.02265 83 O 1.51696 0.85649 0.40072 84 Ti 0.03244 -0.07768 -0.82169 85 Ti -0.01026 -0.01106 -4.35434 86 O 0.00289 0.00433 -1.02009 87 O 0.00295 0.00763 3.98407 88 O -0.48824 0.00360 -0.82225 89 O 0.49992 0.00481 -0.82018 90 Ti 0.14185 -0.01406 -0.06566 91 Ti 0.44550 0.27020 4.89352 92 O -0.01526 -0.01291 -2.86173 93 O -0.02312 -0.00685 0.18032 94 O -1.37582 0.17140 0.76390 95 O 0.88924 -0.13052 1.02811 96 Pt -0.12451 -0.22752 -0.12397 97 Pt 0.00003 -0.06620 -0.01725 98 Pt 0.07786 0.12252 0.05082 99 Pt 0.20316 -0.10523 0.03973 100 Pt 0.08016 -0.05241 -0.16791 101 Pt 0.01478 0.11646 0.25220 102 Pt 0.00007 -0.02010 -0.00404 103 Pt 0.04086 0.03723 -0.04171 104 Pt -0.05915 -0.03631 0.17156 105 Pt -0.07978 -0.01548 0.04752 106 Pt -0.11335 -0.05763 -0.04235 107 Pt -0.11196 -0.08328 -0.13468 108 Pt -0.05578 0.11691 0.07544 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0594 0.0186 11.0204 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9754 0.0014 11.0352 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4006 2.9665 11.0338 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7977 2.9693 11.0337 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1983 5.9405 10.9889 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9256 5.9247 11.0411 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3368 8.9112 10.9280 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8836 8.9165 10.9224 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7221 0.6208 12.3696 97 Pt -2.3256 4.3543 12.2212 98 Pt -2.1561 2.6203 14.1281 99 Pt -0.9025 6.0339 13.4962 100 Pt 1.1691 0.3978 12.0470 101 Pt -0.0057 0.8382 14.3208 102 Pt 2.2285 1.7921 15.3093 103 Pt 1.1750 6.4358 11.8412 104 Pt 2.6949 2.5738 12.9274 105 Pt -0.1690 2.7462 12.2045 106 Pt -1.9774 4.7345 15.5619 107 Pt 0.1888 3.3155 15.5885 108 Pt 1.1473 4.5417 13.5038 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | | PtO Ti O O TiPt O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:02:58 -636.50489 6 13 iter: 2 15:03:21 -1.6 -624.28442 7 16 iter: 3 15:03:40 -2.0 -621.78431 3 3 iter: 4 15:04:00 -2.1 -619.66141 3 5 iter: 5 15:04:20 -2.3 -619.71488 4 5 iter: 6 15:04:39 -2.4 -619.22218 3 4 iter: 7 15:04:58 -2.5 -619.12973 3 3 iter: 8 15:05:18 -2.6 -619.15401 3 4 iter: 9 15:05:37 -2.4 -618.97322 3 3 iter: 10 15:05:57 -2.7 -618.94938 3 3 iter: 11 15:06:16 -2.9 -618.86188 3 3 iter: 12 15:06:35 -3.0 -618.93802 3 2 iter: 13 15:06:54 -3.0 -618.91410 3 2 iter: 14 15:07:13 -3.1 -618.84878 3 2 iter: 15 15:07:32 -3.2 -618.92556 3 2 iter: 16 15:07:51 -3.2 -618.90364 3 2 iter: 17 15:08:10 -3.4 -618.86932 3 2 iter: 18 15:08:30 -3.5 -618.88763 3 2 iter: 19 15:08:49 -3.7 -618.87941 2 2 iter: 20 15:09:08 -4.0 -618.88452 2 2 iter: 21 15:09:27 -4.1 -618.88471 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.06993 Potential: +196.35385 External: +0.00000 XC: -548.89377 Entropy (-ST): -1.15415 Local: +16.30222 ------------------------- Free Energy: -619.46178 Zero Kelvin: -618.88471 Fermi Level: -4.64920 Total Charge: -0.000000 electrons Dipole Moment: [-72.18000632 -90.00975143 0.62972999] Forces in eV/Ang: 0 Ti 0.02331 0.17553 0.70555 1 Ti 0.01004 0.36892 -4.18391 2 O -0.01495 -0.15710 -1.17242 3 O 0.06190 -0.10943 3.69923 4 O -0.21599 -0.00924 -0.83573 5 O 0.20811 -0.01097 -0.82783 6 Ti -0.14416 0.01523 -0.01279 7 Ti -0.46104 -0.55215 4.90300 8 O 0.15196 0.21357 -2.44822 9 O 0.00944 -0.03520 0.03569 10 O -1.04523 0.31579 1.14324 11 O 1.04625 -0.60663 0.46503 12 Ti 0.08314 -0.15257 -0.87115 13 Ti -0.01349 -0.01117 -4.36705 14 O 0.00082 0.00438 -1.02127 15 O 0.00016 0.00853 3.97521 16 O -0.48529 0.00645 -0.81233 17 O 0.49946 0.01154 -0.82771 18 Ti 0.14720 0.03693 -0.06185 19 Ti 0.30470 -0.52152 4.77613 20 O -0.06877 0.26508 -2.34961 21 O 0.08283 0.07314 0.04043 22 O -1.11867 -0.15663 0.81298 23 O 0.92280 0.20901 1.04920 24 Ti 0.35562 0.17142 0.48830 25 Ti 0.00476 0.28791 -3.81199 26 O 0.01506 -0.01055 -1.22549 27 O -0.03150 -0.02313 3.44891 28 O -0.15314 -0.00694 -0.86616 29 O 0.15324 -0.00682 -0.85678 30 Ti -0.17889 0.00304 -0.12072 31 Ti -0.54742 -0.23225 4.07475 32 O 0.09868 -0.06751 -2.21574 33 O -0.05832 0.00676 -0.03208 34 O -1.21153 -0.17421 1.14584 35 O 1.83335 0.49406 -0.38627 36 Ti 0.07008 0.11762 -0.84838 37 Ti -0.00055 -0.00198 -4.37198 38 O 0.00008 -0.00459 -1.01860 39 O -0.00871 -0.01031 3.99910 40 O -0.48819 0.00298 -0.83043 41 O 0.49307 0.00730 -0.82881 42 Ti 0.16284 0.00099 -0.13903 43 Ti 0.52886 0.00432 4.39614 44 O -0.13047 0.01813 -2.37297 45 O -0.01906 -0.04415 -0.03214 46 O -1.93213 -0.16974 0.04076 47 O 1.10695 -0.08272 1.06429 48 Ti -0.46107 -1.09458 0.61988 49 Ti 0.00198 -0.21238 -3.76307 50 O -0.01538 0.14776 -1.18283 51 O 0.09890 0.18814 3.64173 52 O -0.15092 0.00415 -0.86474 53 O 0.15781 0.00176 -0.86894 54 Ti -0.15244 -0.02768 0.01263 55 Ti -0.67482 0.29125 4.44185 56 O 0.08711 -0.16871 -2.60860 57 O 0.03587 -0.04856 0.02924 58 O -1.04291 0.04294 1.07673 59 O 1.70952 -0.43324 0.15015 60 Ti 0.00256 0.11832 -0.82378 61 Ti 0.00179 0.02039 -4.35720 62 O -0.00014 -0.00274 -1.02543 63 O -0.00106 -0.00467 3.94818 64 O -0.49217 0.00040 -0.83505 65 O 0.49332 -0.01354 -0.82394 66 Ti 0.14175 -0.02494 -0.02382 67 Ti 0.54162 0.23985 3.95263 68 O -0.14636 -0.30574 -2.45673 69 O -0.01425 -0.07556 -0.08287 70 O -1.62152 0.32222 0.17456 71 O 1.05185 0.02544 1.04461 72 Ti -0.29626 0.39053 -0.44988 73 Ti 0.00324 -0.45081 -4.15061 74 O 0.00789 0.02866 -1.08728 75 O 0.01080 -0.04068 3.94603 76 O -0.22165 0.01246 -0.83644 77 O 0.19902 0.00845 -0.83465 78 Ti -0.13836 0.00442 0.01369 79 Ti 0.20544 0.54734 4.70803 80 O 0.05018 0.02552 -2.98914 81 O -0.01147 0.11637 0.02841 82 O -0.93729 -0.16438 1.01290 83 O 1.51003 0.90280 0.35161 84 Ti 0.03056 -0.08950 -0.82310 85 Ti -0.01136 -0.01108 -4.35233 86 O 0.00296 0.00546 -1.02023 87 O 0.00351 0.00894 3.98422 88 O -0.48636 0.00159 -0.82296 89 O 0.49922 0.00692 -0.82175 90 Ti 0.13942 -0.01458 -0.05486 91 Ti 0.46055 0.31057 4.97558 92 O -0.01419 -0.00938 -2.85404 93 O -0.01150 -0.06790 0.09375 94 O -1.38548 0.18204 0.74999 95 O 0.89321 -0.13565 1.03226 96 Pt 0.05053 -0.04578 0.00568 97 Pt 0.03706 0.16501 0.03463 98 Pt -0.00499 -0.12926 0.02848 99 Pt 0.05684 0.04899 -0.14125 100 Pt -0.07398 -0.04397 0.01168 101 Pt 0.11221 0.04407 0.04220 102 Pt -0.07085 0.06029 -0.05524 103 Pt -0.05134 -0.18306 0.15340 104 Pt 0.03070 -0.06743 0.14503 105 Pt -0.01210 0.09962 -0.01719 106 Pt 0.14876 -0.01622 -0.12306 107 Pt -0.02872 -0.05768 -0.11184 108 Pt -0.14828 0.05482 0.17252 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0601 0.0165 11.0223 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9732 0.0093 11.0348 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.4006 2.9648 11.0365 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8011 2.9697 11.0372 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1957 5.9382 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9215 5.9256 11.0402 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3380 8.9145 10.9279 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8852 8.9156 10.9208 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7151 0.6368 12.3701 97 Pt -2.3253 4.3650 12.2249 98 Pt -2.1397 2.6241 14.1380 99 Pt -0.9048 6.0542 13.4811 100 Pt 1.1638 0.4006 12.0419 101 Pt 0.0124 0.8397 14.3130 102 Pt 2.2455 1.7802 15.3080 103 Pt 1.1779 6.4175 11.8478 104 Pt 2.6959 2.5773 12.9301 105 Pt -0.1648 2.7615 12.2012 106 Pt -1.9268 4.7468 15.5674 107 Pt 0.2144 3.3062 15.6098 108 Pt 1.1389 4.5409 13.5245 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:10:30 -636.16863 6 13 iter: 2 15:10:53 -1.6 -624.18415 7 16 iter: 3 15:11:12 -1.9 -621.67266 3 3 iter: 4 15:11:32 -2.1 -619.68135 3 5 iter: 5 15:11:52 -2.3 -619.68287 4 5 iter: 6 15:12:11 -2.4 -619.21413 3 4 iter: 7 15:12:30 -2.5 -619.13371 3 3 iter: 8 15:12:50 -2.6 -619.14334 3 4 iter: 9 15:13:09 -2.4 -618.96731 3 3 iter: 10 15:13:28 -2.8 -618.96987 3 3 iter: 11 15:13:48 -2.9 -618.87098 3 3 iter: 12 15:14:07 -3.0 -618.93821 3 2 iter: 13 15:14:26 -3.0 -618.91587 3 2 iter: 14 15:14:45 -3.2 -618.85854 3 2 iter: 15 15:15:04 -3.2 -618.92487 3 2 iter: 16 15:15:23 -3.2 -618.89542 3 2 iter: 17 15:15:42 -3.5 -618.88148 2 2 iter: 18 15:16:01 -3.7 -618.89287 2 2 iter: 19 15:16:20 -3.8 -618.88798 2 2 iter: 20 15:16:39 -4.1 -618.89081 2 2 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.63062 Potential: +195.89000 External: +0.00000 XC: -548.88785 Entropy (-ST): -1.15983 Local: +16.31757 ------------------------- Free Energy: -619.47073 Zero Kelvin: -618.89081 Fermi Level: -4.65090 Total Charge: -0.000000 electrons Dipole Moment: [-75.27364282 -89.99604173 0.62698621] Forces in eV/Ang: 0 Ti 0.00519 0.16702 0.68435 1 Ti 0.01006 0.37813 -4.18482 2 O -0.01495 -0.16004 -1.17335 3 O 0.06329 -0.11102 3.69865 4 O -0.21422 -0.01099 -0.83524 5 O 0.20612 -0.01198 -0.82732 6 Ti -0.14488 0.01684 -0.01316 7 Ti -0.45924 -0.51169 4.89536 8 O 0.15017 0.21402 -2.44150 9 O 0.00080 -0.00401 0.00173 10 O -1.03784 0.31577 1.13904 11 O 1.04265 -0.61436 0.45958 12 Ti 0.08217 -0.14912 -0.87028 13 Ti -0.01336 -0.00961 -4.36797 14 O 0.00074 0.00381 -1.02124 15 O 0.00028 0.00807 3.97580 16 O -0.48538 0.00564 -0.81175 17 O 0.49962 0.01008 -0.82684 18 Ti 0.14819 0.03843 -0.06380 19 Ti 0.31124 -0.45538 4.80227 20 O -0.06912 0.25254 -2.35259 21 O 0.13669 0.00303 0.06479 22 O -1.12938 -0.15497 0.81951 23 O 0.93043 0.20488 1.05273 24 Ti 0.34197 0.18317 0.48001 25 Ti 0.00459 0.28993 -3.80787 26 O 0.01529 -0.00979 -1.22684 27 O -0.02993 -0.02290 3.44607 28 O -0.15049 -0.00672 -0.86600 29 O 0.15069 -0.00753 -0.85719 30 Ti -0.18006 0.00118 -0.12849 31 Ti -0.54227 -0.25250 4.10777 32 O 0.09915 -0.06433 -2.20504 33 O -0.06378 0.02835 -0.07954 34 O -1.21573 -0.17303 1.14567 35 O 1.84811 0.48312 -0.37927 36 Ti 0.07856 0.11059 -0.84799 37 Ti -0.00051 -0.00216 -4.37190 38 O 0.00002 -0.00398 -1.01851 39 O -0.00940 -0.00958 3.99964 40 O -0.48866 0.00215 -0.83037 41 O 0.49327 0.00755 -0.82837 42 Ti 0.16387 0.00129 -0.13391 43 Ti 0.52721 0.06442 4.40863 44 O -0.13139 0.02792 -2.36761 45 O -0.01325 0.00119 -0.07060 46 O -1.91838 -0.17067 0.03911 47 O 1.09589 -0.07463 1.06136 48 Ti -0.44212 -1.07942 0.62606 49 Ti 0.00054 -0.21940 -3.76154 50 O -0.01524 0.15120 -1.18301 51 O 0.09834 0.18742 3.64432 52 O -0.14774 0.00567 -0.86381 53 O 0.15560 0.00278 -0.86943 54 Ti -0.15338 -0.02821 -0.00030 55 Ti -0.68130 0.26467 4.47076 56 O 0.08979 -0.16450 -2.58992 57 O 0.03235 -0.01829 -0.02312 58 O -1.05391 0.04615 1.07939 59 O 1.72783 -0.43190 0.13088 60 Ti 0.01120 0.11486 -0.82458 61 Ti 0.00293 0.01881 -4.35827 62 O -0.00034 -0.00219 -1.02522 63 O -0.00160 -0.00425 3.95067 64 O -0.49282 0.00143 -0.83526 65 O 0.49298 -0.01201 -0.82267 66 Ti 0.14283 -0.02673 -0.02455 67 Ti 0.54810 0.18268 3.97961 68 O -0.14560 -0.29205 -2.45788 69 O -0.01708 -0.06210 -0.06465 70 O -1.63066 0.32752 0.17381 71 O 1.04808 0.02212 1.04504 72 Ti -0.27888 0.38793 -0.46356 73 Ti 0.00301 -0.45454 -4.15496 74 O 0.00820 0.02724 -1.08665 75 O 0.00961 -0.04024 3.95470 76 O -0.21917 0.01170 -0.83556 77 O 0.19754 0.00934 -0.83399 78 Ti -0.13945 0.00602 0.00671 79 Ti 0.18315 0.55823 4.75197 80 O 0.04934 0.01373 -2.98659 81 O -0.01588 0.04518 0.02745 82 O -0.95138 -0.16917 1.01803 83 O 1.51338 0.88095 0.37823 84 Ti 0.03140 -0.08292 -0.82455 85 Ti -0.01064 -0.01088 -4.35439 86 O 0.00290 0.00487 -1.02009 87 O 0.00324 0.00829 3.98658 88 O -0.48680 0.00225 -0.82228 89 O 0.49896 0.00609 -0.82065 90 Ti 0.13968 -0.01381 -0.06052 91 Ti 0.45441 0.29030 4.93349 92 O -0.01497 -0.01103 -2.85576 93 O -0.01785 -0.03949 0.13770 94 O -1.38274 0.17752 0.75700 95 O 0.89214 -0.13288 1.03080 96 Pt -0.01095 -0.10799 -0.04102 97 Pt 0.01757 0.03588 0.02532 98 Pt 0.03760 -0.00721 0.01840 99 Pt 0.13319 -0.03800 -0.04496 100 Pt -0.00490 -0.02389 -0.06713 101 Pt 0.06354 0.09176 0.11516 102 Pt -0.04470 0.02877 -0.02736 103 Pt -0.00276 -0.06417 0.04072 104 Pt -0.01125 -0.04109 0.15201 105 Pt -0.04566 0.04327 -0.00010 106 Pt 0.03097 -0.03361 -0.09449 107 Pt -0.05063 -0.07441 -0.12932 108 Pt -0.09347 0.08148 0.12837 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0645 0.0185 11.0216 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9963 0.0025 11.0380 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3877 2.9663 11.0372 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8000 2.9711 11.0297 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1947 5.9381 10.9930 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9172 5.9201 11.0368 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3342 8.9130 10.9305 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8827 8.9123 10.9301 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7042 0.6285 12.3651 97 Pt -2.3315 4.3578 12.2304 98 Pt -2.1322 2.6254 14.1393 99 Pt -0.9068 6.0552 13.4728 100 Pt 1.1638 0.4081 12.0339 101 Pt 0.0172 0.8507 14.3199 102 Pt 2.2531 1.7851 15.3176 103 Pt 1.1824 6.3986 11.8560 104 Pt 2.6806 2.5873 12.9464 105 Pt -0.1650 2.7761 12.1988 106 Pt -1.9212 4.7416 15.5637 107 Pt 0.2072 3.2837 15.6231 108 Pt 1.1209 4.5509 13.5623 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:17:40 -618.84358 3 5 iter: 2 15:18:00 -2.9 -618.97056 3 3 iter: 3 15:18:19 -3.0 -618.91651 3 2 iter: 4 15:18:38 -3.3 -618.87924 3 2 iter: 5 15:18:57 -3.3 -618.91329 3 2 iter: 6 15:19:16 -3.4 -618.89240 3 2 iter: 7 15:19:36 -3.6 -618.90346 3 2 iter: 8 15:19:55 -3.7 -618.88947 2 2 iter: 9 15:20:14 -3.9 -618.88905 2 2 iter: 10 15:20:32 -4.0 -618.89389 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.11968 Potential: +194.62917 External: +0.00000 XC: -549.04614 Entropy (-ST): -1.16570 Local: +16.22561 ------------------------- Free Energy: -619.47674 Zero Kelvin: -618.89389 Fermi Level: -4.65200 Total Charge: -0.000000 electrons Dipole Moment: [-75.58499825 -89.50124811 0.62603685] Forces in eV/Ang: 0 Ti -0.01842 0.16730 0.69070 1 Ti 0.01093 0.38723 -4.18607 2 O -0.01499 -0.16237 -1.17473 3 O 0.06581 -0.11227 3.69199 4 O -0.21163 -0.01114 -0.83566 5 O 0.20262 -0.01274 -0.82665 6 Ti -0.14979 0.01766 -0.00993 7 Ti -0.46483 -0.53853 4.93793 8 O 0.14984 0.20724 -2.44966 9 O -0.01348 -0.02714 0.01811 10 O -1.03806 0.31025 1.14072 11 O 1.04844 -0.61588 0.46163 12 Ti 0.06762 -0.14909 -0.87126 13 Ti -0.01399 -0.01096 -4.36807 14 O 0.00079 0.00391 -1.02086 15 O 0.00068 0.00823 3.97513 16 O -0.48721 0.00549 -0.81170 17 O 0.50179 0.01025 -0.82678 18 Ti 0.15270 0.04020 -0.07039 19 Ti 0.32686 -0.59403 4.90121 20 O -0.07960 0.26526 -2.34094 21 O -0.01471 0.05095 -0.01828 22 O -1.11619 -0.18613 0.80396 23 O 0.94371 0.21702 1.06394 24 Ti 0.34266 0.19009 0.46640 25 Ti 0.00437 0.29309 -3.80562 26 O 0.01537 -0.00954 -1.22863 27 O -0.02927 -0.02280 3.44040 28 O -0.14719 -0.00733 -0.86648 29 O 0.14684 -0.00837 -0.85733 30 Ti -0.18538 0.00302 -0.12208 31 Ti -0.54337 -0.18874 4.13278 32 O 0.10386 -0.06240 -2.21111 33 O -0.07427 -0.01307 0.00591 34 O -1.21686 -0.16402 1.15005 35 O 1.84888 0.47724 -0.39361 36 Ti 0.07959 0.12422 -0.84918 37 Ti -0.00058 -0.00111 -4.37221 38 O -0.00006 -0.00491 -1.01837 39 O -0.00919 -0.01065 3.99850 40 O -0.49106 0.00041 -0.83011 41 O 0.49568 0.00676 -0.82881 42 Ti 0.17023 0.00263 -0.13257 43 Ti 0.56345 -0.00739 4.39417 44 O -0.13237 0.01670 -2.37952 45 O -0.02696 -0.05524 0.07422 46 O -1.91985 -0.15595 0.02316 47 O 1.11775 -0.09680 1.07683 48 Ti -0.40605 -1.06277 0.64448 49 Ti -0.00021 -0.22519 -3.76219 50 O -0.01506 0.15424 -1.18407 51 O 0.09583 0.18606 3.63952 52 O -0.14467 0.00478 -0.86460 53 O 0.15272 0.00234 -0.86981 54 Ti -0.15784 -0.02841 0.00733 55 Ti -0.69752 0.23746 4.48244 56 O 0.09351 -0.16283 -2.59555 57 O 0.01476 -0.01884 -0.00724 58 O -1.06078 0.03805 1.08707 59 O 1.72653 -0.42133 0.10935 60 Ti 0.02109 0.11195 -0.82012 61 Ti 0.00317 0.02061 -4.35705 62 O -0.00018 -0.00234 -1.02532 63 O -0.00219 -0.00425 3.94693 64 O -0.49560 0.00024 -0.83540 65 O 0.49556 -0.01251 -0.82357 66 Ti 0.14834 -0.02811 -0.01655 67 Ti 0.55189 0.22444 3.87048 68 O -0.14395 -0.31085 -2.47178 69 O -0.00532 -0.02911 -0.00210 70 O -1.64404 0.32923 0.18232 71 O 1.02944 0.01742 1.03495 72 Ti -0.26615 0.38343 -0.46853 73 Ti 0.00344 -0.46066 -4.15979 74 O 0.00799 0.02613 -1.08647 75 O 0.00942 -0.03961 3.95788 76 O -0.21689 0.01293 -0.83594 77 O 0.19521 0.01079 -0.83456 78 Ti -0.14379 0.00480 0.00591 79 Ti 0.15621 0.57972 4.76485 80 O 0.05216 0.01384 -2.97948 81 O 0.00671 0.06865 -0.02708 82 O -0.95201 -0.16559 1.02198 83 O 1.49977 0.84418 0.39943 84 Ti 0.02959 -0.09171 -0.82102 85 Ti -0.01100 -0.01217 -4.35303 86 O 0.00285 0.00567 -1.01988 87 O 0.00350 0.00910 3.98435 88 O -0.48873 0.00425 -0.82238 89 O 0.50131 0.00662 -0.82131 90 Ti 0.14448 -0.01517 -0.06711 91 Ti 0.44779 0.36599 5.01234 92 O -0.01467 -0.00716 -2.82279 93 O -0.00425 -0.01505 -0.06484 94 O -1.38318 0.17888 0.76723 95 O 0.88222 -0.13128 1.02614 96 Pt 0.13797 -0.00217 0.09273 97 Pt -0.01944 0.15559 -0.05726 98 Pt -0.07722 -0.18560 -0.03834 99 Pt -0.08017 0.06895 0.01869 100 Pt -0.07327 -0.03586 0.03210 101 Pt 0.07535 -0.05052 -0.04361 102 Pt -0.01377 -0.03858 0.06219 103 Pt 0.05259 0.03733 -0.03914 104 Pt 0.02976 0.01454 -0.09128 105 Pt 0.00949 -0.08946 0.08562 106 Pt -0.02697 0.03319 0.00831 107 Pt -0.06177 0.05434 0.04395 108 Pt 0.11457 -0.12589 -0.03569 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0629 0.0178 11.0218 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9882 0.0048 11.0368 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3922 2.9658 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8004 2.9706 11.0324 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.1951 5.9381 10.9928 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9187 5.9220 11.0380 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3355 8.9135 10.9296 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8836 8.9135 10.9268 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.7080 0.6314 12.3669 97 Pt -2.3293 4.3603 12.2284 98 Pt -2.1348 2.6250 14.1388 99 Pt -0.9061 6.0548 13.4757 100 Pt 1.1638 0.4055 12.0367 101 Pt 0.0155 0.8469 14.3175 102 Pt 2.2504 1.7834 15.3142 103 Pt 1.1808 6.4052 11.8532 104 Pt 2.6860 2.5838 12.9407 105 Pt -0.1649 2.7710 12.1996 106 Pt -1.9232 4.7434 15.5650 107 Pt 0.2097 3.2916 15.6184 108 Pt 1.1272 4.5474 13.5491 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:21:34 -618.88221 2 5 iter: 2 15:21:53 -3.5 -618.90349 3 2 iter: 3 15:22:12 -3.7 -618.89899 2 1 iter: 4 15:22:31 -3.8 -618.89547 2 1 iter: 5 15:22:50 -3.9 -618.90200 2 2 iter: 6 15:23:08 -3.9 -618.89340 2 1 iter: 7 15:23:27 -4.0 -618.88582 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.32991 Potential: +194.79553 External: +0.00000 XC: -548.98519 Entropy (-ST): -1.18885 Local: +16.22818 ------------------------- Free Energy: -619.48025 Zero Kelvin: -618.88582 Fermi Level: -4.64863 Total Charge: -0.000000 electrons Dipole Moment: [-75.47933754 -89.67331107 0.6060151 ] Forces in eV/Ang: 0 Ti -0.01047 0.16768 0.69797 1 Ti 0.01043 0.38311 -4.18699 2 O -0.01500 -0.16039 -1.17448 3 O 0.06547 -0.11138 3.68917 4 O -0.21207 -0.01055 -0.83541 5 O 0.20352 -0.01189 -0.82665 6 Ti -0.14957 0.01660 -0.01190 7 Ti -0.46599 -0.52849 4.92902 8 O 0.15116 0.20972 -2.44930 9 O -0.00634 -0.02221 0.01745 10 O -1.03917 0.31291 1.13883 11 O 1.04791 -0.61558 0.45962 12 Ti 0.07272 -0.15026 -0.86408 13 Ti -0.01374 -0.01187 -4.36861 14 O 0.00081 0.00498 -1.02126 15 O 0.00048 0.00892 3.96998 16 O -0.48779 0.00604 -0.81170 17 O 0.50212 0.01062 -0.82682 18 Ti 0.15239 0.03834 -0.06927 19 Ti 0.32821 -0.54328 4.87448 20 O -0.07612 0.25955 -2.34729 21 O 0.01345 0.04295 -0.00644 22 O -1.12201 -0.17555 0.80806 23 O 0.94094 0.21340 1.05868 24 Ti 0.34135 0.18901 0.47922 25 Ti 0.00431 0.29129 -3.80863 26 O 0.01530 -0.00993 -1.22813 27 O -0.02948 -0.02305 3.43469 28 O -0.14818 -0.00696 -0.86611 29 O 0.14819 -0.00758 -0.85716 30 Ti -0.18489 0.00257 -0.12481 31 Ti -0.54787 -0.21424 4.13309 32 O 0.10265 -0.06334 -2.21246 33 O -0.07459 -0.01414 0.00372 34 O -1.21687 -0.16709 1.14696 35 O 1.84929 0.48081 -0.39170 36 Ti 0.07901 0.12079 -0.84124 37 Ti -0.00059 -0.00253 -4.37352 38 O -0.00002 -0.00469 -1.01866 39 O -0.00919 -0.01050 3.99344 40 O -0.49162 0.00164 -0.83018 41 O 0.49622 0.00722 -0.82860 42 Ti 0.16936 0.00166 -0.13288 43 Ti 0.55695 0.02181 4.40497 44 O -0.13352 0.02241 -2.37957 45 O -0.02369 -0.03777 0.02000 46 O -1.91999 -0.16194 0.02816 47 O 1.11084 -0.08845 1.06979 48 Ti -0.41703 -1.07095 0.64723 49 Ti 0.00021 -0.22153 -3.76403 50 O -0.01513 0.15203 -1.18404 51 O 0.09699 0.18620 3.63684 52 O -0.14568 0.00478 -0.86419 53 O 0.15371 0.00205 -0.86962 54 Ti -0.15789 -0.02765 0.00369 55 Ti -0.69764 0.24345 4.48596 56 O 0.09320 -0.16395 -2.59433 57 O 0.03427 -0.01971 -0.02393 58 O -1.05896 0.04061 1.08292 59 O 1.72793 -0.42563 0.11266 60 Ti 0.01826 0.11385 -0.81541 61 Ti 0.00285 0.02136 -4.35873 62 O -0.00023 -0.00343 -1.02557 63 O -0.00202 -0.00502 3.94275 64 O -0.49608 0.00015 -0.83532 65 O 0.49623 -0.01267 -0.82323 66 Ti 0.14793 -0.02646 -0.02011 67 Ti 0.55457 0.20991 3.91878 68 O -0.14509 -0.30227 -2.46867 69 O -0.00568 -0.03645 -0.01620 70 O -1.64049 0.32985 0.17798 71 O 1.03574 0.01859 1.03753 72 Ti -0.27173 0.38756 -0.46025 73 Ti 0.00315 -0.45862 -4.15946 74 O 0.00811 0.02677 -1.08652 75 O 0.00939 -0.03971 3.95291 76 O -0.21724 0.01236 -0.83577 77 O 0.19566 0.00978 -0.83426 78 Ti -0.14365 0.00487 0.00579 79 Ti 0.16218 0.57478 4.76631 80 O 0.05151 0.01355 -2.98325 81 O -0.00385 0.06379 -0.00983 82 O -0.95358 -0.16731 1.01926 83 O 1.50642 0.85767 0.39748 84 Ti 0.02925 -0.08964 -0.81502 85 Ti -0.01097 -0.01069 -4.35389 86 O 0.00286 0.00553 -1.02018 87 O 0.00342 0.00894 3.97924 88 O -0.48915 0.00300 -0.82221 89 O 0.50168 0.00617 -0.82105 90 Ti 0.14438 -0.01476 -0.06637 91 Ti 0.45051 0.34367 4.99150 92 O -0.01588 -0.00935 -2.83497 93 O -0.00832 -0.01533 -0.00899 94 O -1.38491 0.17792 0.76364 95 O 0.88737 -0.13256 1.02644 96 Pt 0.07610 -0.06585 0.03090 97 Pt 0.02349 0.11330 -0.01991 98 Pt -0.01869 -0.09931 0.00939 99 Pt 0.02925 0.01100 -0.01781 100 Pt -0.04584 -0.05735 -0.00298 101 Pt 0.05756 -0.00582 0.06906 102 Pt -0.02025 -0.00303 0.03871 103 Pt 0.00929 -0.00058 0.01462 104 Pt 0.01495 -0.01046 0.02856 105 Pt -0.01669 -0.02188 0.08413 106 Pt 0.00248 -0.01443 -0.02666 107 Pt -0.05817 0.01066 -0.04623 108 Pt 0.00539 -0.05543 0.02374 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0651 0.0170 11.0226 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9996 0.0061 11.0365 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3792 2.9634 11.0379 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.8059 2.9719 11.0302 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2000 5.9369 10.9899 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9134 5.9170 11.0360 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3325 8.9196 10.9297 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8813 8.9104 10.9318 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6917 0.6070 12.3770 97 Pt -2.3195 4.3653 12.2287 98 Pt -2.1348 2.6078 14.1329 99 Pt -0.8929 6.0515 13.4882 100 Pt 1.1608 0.3970 12.0389 101 Pt 0.0317 0.8441 14.3333 102 Pt 2.2633 1.7859 15.3271 103 Pt 1.1858 6.3993 11.8567 104 Pt 2.6877 2.5791 12.9495 105 Pt -0.1624 2.7659 12.2088 106 Pt -1.9256 4.7233 15.5614 107 Pt 0.2117 3.2840 15.6165 108 Pt 1.1350 4.5440 13.5572 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:24:29 -619.81949 5 5 iter: 2 15:24:49 -2.5 -618.98869 4 5 iter: 3 15:25:08 -3.1 -618.86769 3 3 iter: 4 15:25:27 -3.2 -618.92226 3 2 iter: 5 15:25:46 -3.4 -618.91674 3 2 iter: 6 15:26:05 -3.5 -618.87481 3 2 iter: 7 15:26:25 -3.4 -618.88936 2 2 iter: 8 15:26:44 -3.7 -618.89854 2 2 iter: 9 15:27:02 -3.9 -618.91366 2 2 iter: 10 15:27:21 -3.8 -618.89718 3 2 iter: 11 15:27:40 -4.0 -618.89743 2 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.37014 Potential: +196.60085 External: +0.00000 XC: -548.76155 Entropy (-ST): -1.17321 Local: +16.22002 ------------------------- Free Energy: -619.48403 Zero Kelvin: -618.89743 Fermi Level: -4.65237 Total Charge: -0.000000 electrons Dipole Moment: [-76.62648611 -90.59758964 0.61302051] Forces in eV/Ang: 0 Ti -0.01426 0.17638 0.70497 1 Ti 0.01148 0.38652 -4.18276 2 O -0.01490 -0.15955 -1.17455 3 O 0.06468 -0.11131 3.68875 4 O -0.21174 -0.01225 -0.83657 5 O 0.20221 -0.01304 -0.82681 6 Ti -0.14879 0.01733 0.00077 7 Ti -0.46917 -0.48030 4.89970 8 O 0.15076 0.21080 -2.45212 9 O -0.02780 0.00407 0.01125 10 O -1.02621 0.31170 1.13707 11 O 1.03759 -0.61868 0.45392 12 Ti 0.06141 -0.15292 -0.86965 13 Ti -0.01445 -0.01113 -4.36806 14 O 0.00080 0.00407 -1.02093 15 O 0.00106 0.00848 3.97332 16 O -0.48671 0.00558 -0.81147 17 O 0.50193 0.00959 -0.82734 18 Ti 0.15126 0.04032 -0.07094 19 Ti 0.33474 -0.59752 4.95231 20 O -0.08169 0.26108 -2.35295 21 O 0.00874 0.01505 -0.00327 22 O -1.12375 -0.19552 0.80386 23 O 0.94906 0.21856 1.06542 24 Ti 0.33159 0.16947 0.50417 25 Ti 0.00415 0.28184 -3.80844 26 O 0.01521 -0.00830 -1.22624 27 O -0.02773 -0.02093 3.44818 28 O -0.14787 -0.00539 -0.86708 29 O 0.14767 -0.00860 -0.85734 30 Ti -0.18339 0.00024 -0.12158 31 Ti -0.55776 -0.23283 4.13854 32 O 0.10517 -0.05188 -2.20795 33 O -0.03792 0.00610 -0.00587 34 O -1.21734 -0.15866 1.15505 35 O 1.83224 0.47058 -0.37612 36 Ti 0.08271 0.12544 -0.84925 37 Ti -0.00039 -0.00149 -4.37252 38 O -0.00022 -0.00476 -1.01832 39 O -0.00948 -0.01071 3.99678 40 O -0.49104 -0.00039 -0.83024 41 O 0.49554 0.00805 -0.82967 42 Ti 0.16859 0.00246 -0.12390 43 Ti 0.57139 0.01600 4.41000 44 O -0.13121 0.02221 -2.38690 45 O -0.03367 -0.02044 0.06321 46 O -1.90199 -0.14415 0.03549 47 O 1.11825 -0.09295 1.08082 48 Ti -0.40283 -1.05997 0.66169 49 Ti -0.00143 -0.21900 -3.76835 50 O -0.01497 0.15097 -1.18280 51 O 0.09669 0.18408 3.63907 52 O -0.14508 0.00577 -0.86360 53 O 0.15490 0.00290 -0.87034 54 Ti -0.15668 -0.02759 -0.00200 55 Ti -0.69497 0.17972 4.46954 56 O 0.09201 -0.15894 -2.59917 57 O 0.01083 0.00059 0.04988 58 O -1.06819 0.02667 1.09024 59 O 1.71811 -0.42261 0.11248 60 Ti 0.02738 0.11155 -0.81822 61 Ti 0.00468 0.02078 -4.35760 62 O -0.00032 -0.00257 -1.02537 63 O -0.00290 -0.00434 3.94562 64 O -0.49587 0.00028 -0.83586 65 O 0.49439 -0.01161 -0.82283 66 Ti 0.14685 -0.02824 -0.01218 67 Ti 0.54626 0.18426 3.87327 68 O -0.14215 -0.30679 -2.47933 69 O 0.01506 0.02178 0.02591 70 O -1.62407 0.32664 0.18139 71 O 1.02416 0.01096 1.03389 72 Ti -0.26151 0.39802 -0.46509 73 Ti 0.00282 -0.45438 -4.15922 74 O 0.00798 0.02468 -1.08620 75 O 0.00875 -0.04113 3.95418 76 O -0.21656 0.01158 -0.83570 77 O 0.19566 0.01158 -0.83481 78 Ti -0.14269 0.00678 0.00871 79 Ti 0.15709 0.63893 4.77975 80 O 0.05356 -0.00082 -2.98272 81 O 0.01177 -0.03333 -0.00958 82 O -0.96167 -0.15789 1.02359 83 O 1.51111 0.84313 0.40483 84 Ti 0.02711 -0.08897 -0.81902 85 Ti -0.01028 -0.01163 -4.35323 86 O 0.00281 0.00552 -1.01999 87 O 0.00369 0.00883 3.98246 88 O -0.48844 0.00475 -0.82226 89 O 0.50038 0.00517 -0.82069 90 Ti 0.14370 -0.01569 -0.06896 91 Ti 0.44273 0.36637 5.02767 92 O -0.01544 -0.00679 -2.82183 93 O 0.00384 0.01670 -0.09875 94 O -1.38573 0.17109 0.77295 95 O 0.87881 -0.13313 1.02325 96 Pt 0.11642 -0.02268 0.01147 97 Pt 0.00687 0.01152 -0.00079 98 Pt -0.01801 -0.06783 -0.04715 99 Pt -0.07124 0.04317 -0.06139 100 Pt -0.01686 -0.04726 -0.01998 101 Pt 0.00544 -0.02769 -0.01714 102 Pt -0.00387 -0.01176 0.03609 103 Pt 0.01310 0.01368 -0.00680 104 Pt 0.04728 -0.03215 -0.03543 105 Pt -0.00697 -0.03347 0.03302 106 Pt -0.01045 0.03044 -0.01460 107 Pt -0.05202 -0.00348 0.02909 108 Pt 0.02725 -0.07898 -0.04715 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0643 0.0167 11.0232 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0127 0.0066 11.0379 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3688 2.9622 11.0359 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7944 2.9706 11.0343 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2072 5.9357 10.9918 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9115 5.9165 11.0337 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3312 8.9213 10.9286 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8791 8.9097 10.9301 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6716 0.5838 12.3778 97 Pt -2.3213 4.3671 12.2300 98 Pt -2.1386 2.5885 14.1160 99 Pt -0.8906 6.0493 13.4856 100 Pt 1.1555 0.3848 12.0328 101 Pt 0.0408 0.8403 14.3409 102 Pt 2.2604 1.7979 15.3404 103 Pt 1.1910 6.3965 11.8574 104 Pt 2.6914 2.5710 12.9518 105 Pt -0.1658 2.7587 12.2063 106 Pt -1.9502 4.7112 15.5469 107 Pt 0.1904 3.2788 15.6131 108 Pt 1.1335 4.5305 13.5516 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:28:42 -619.23475 3 5 iter: 2 15:29:02 -2.7 -618.87510 3 4 iter: 3 15:29:21 -3.1 -618.90557 3 2 iter: 4 15:29:40 -3.5 -618.90949 2 2 iter: 5 15:29:59 -3.6 -618.90153 2 2 iter: 6 15:30:18 -3.7 -618.90853 2 2 iter: 7 15:30:37 -3.8 -618.90592 2 2 iter: 8 15:30:56 -4.0 -618.91118 2 2 iter: 9 15:31:15 -4.1 -618.90631 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -283.25053 Potential: +197.40025 External: +0.00000 XC: -548.68567 Entropy (-ST): -1.16811 Local: +16.21370 ------------------------- Free Energy: -619.49036 Zero Kelvin: -618.90631 Fermi Level: -4.65306 Total Charge: -0.000000 electrons Dipole Moment: [-76.16817658 -91.49715439 0.61285822] Forces in eV/Ang: 0 Ti -0.03865 0.17184 0.68968 1 Ti 0.01096 0.39344 -4.17734 2 O -0.01471 -0.15906 -1.17657 3 O 0.06652 -0.11091 3.68500 4 O -0.20961 -0.01328 -0.83719 5 O 0.20037 -0.01356 -0.82708 6 Ti -0.14997 0.01721 0.00615 7 Ti -0.47448 -0.45281 4.87668 8 O 0.15309 0.20912 -2.44631 9 O -0.01442 0.00584 0.00436 10 O -1.02501 0.31262 1.13742 11 O 1.04079 -0.63135 0.44318 12 Ti 0.05665 -0.15321 -0.87331 13 Ti -0.01394 -0.01143 -4.36864 14 O 0.00075 0.00402 -1.02082 15 O 0.00107 0.00850 3.97531 16 O -0.48741 0.00558 -0.81162 17 O 0.50216 0.00942 -0.82759 18 Ti 0.15186 0.03943 -0.07176 19 Ti 0.34823 -0.56406 4.95208 20 O -0.08574 0.25133 -2.35396 21 O -0.06143 -0.02576 -0.04076 22 O -1.12233 -0.21377 0.79374 23 O 0.95544 0.22848 1.07090 24 Ti 0.33283 0.16432 0.49358 25 Ti 0.00359 0.27340 -3.80342 26 O 0.01537 -0.00527 -1.22676 27 O -0.02701 -0.01976 3.44709 28 O -0.14593 -0.00461 -0.86778 29 O 0.14585 -0.00782 -0.85753 30 Ti -0.18387 -0.00104 -0.11964 31 Ti -0.57414 -0.25482 4.11622 32 O 0.10681 -0.05139 -2.21136 33 O 0.02780 0.01096 0.02998 34 O -1.22069 -0.15507 1.16225 35 O 1.82967 0.46737 -0.38063 36 Ti 0.08842 0.13186 -0.84972 37 Ti -0.00003 -0.00110 -4.37292 38 O -0.00046 -0.00495 -1.01826 39 O -0.00961 -0.01118 3.99786 40 O -0.49158 -0.00039 -0.82990 41 O 0.49568 0.00827 -0.83024 42 Ti 0.17035 0.00191 -0.12536 43 Ti 0.57360 0.03495 4.46473 44 O -0.12560 0.02756 -2.37729 45 O 0.06498 0.02356 -0.00653 46 O -1.90768 -0.12440 0.03114 47 O 1.11772 -0.10955 1.08037 48 Ti -0.39502 -1.05645 0.67130 49 Ti -0.00231 -0.22313 -3.77119 50 O -0.01476 0.15040 -1.18247 51 O 0.09679 0.18347 3.64285 52 O -0.14380 0.00651 -0.86357 53 O 0.15463 0.00333 -0.87065 54 Ti -0.15770 -0.02739 -0.00439 55 Ti -0.69818 0.18378 4.46402 56 O 0.08986 -0.15613 -2.58862 57 O -0.01435 0.02390 0.01744 58 O -1.07110 0.01575 1.09342 59 O 1.71469 -0.41389 0.10950 60 Ti 0.03287 0.11006 -0.81755 61 Ti 0.00562 0.02133 -4.35737 62 O -0.00041 -0.00257 -1.02551 63 O -0.00358 -0.00423 3.94604 64 O -0.49639 -0.00016 -0.83556 65 O 0.49395 -0.01110 -0.82279 66 Ti 0.14734 -0.02802 -0.01150 67 Ti 0.54299 0.10789 3.91614 68 O -0.14178 -0.29870 -2.48581 69 O 0.02363 0.03765 0.07612 70 O -1.62675 0.32363 0.18524 71 O 1.00882 0.01711 1.02383 72 Ti -0.26050 0.41256 -0.46669 73 Ti 0.00177 -0.44838 -4.16123 74 O 0.00810 0.02159 -1.08682 75 O 0.00865 -0.04369 3.95269 76 O -0.21519 0.01095 -0.83567 77 O 0.19507 0.01116 -0.83464 78 Ti -0.14363 0.00783 0.00765 79 Ti 0.15310 0.61650 4.79262 80 O 0.05549 -0.00315 -2.98566 81 O 0.01542 -0.07016 0.01555 82 O -0.96263 -0.15135 1.02202 83 O 1.52309 0.83644 0.40978 84 Ti 0.02668 -0.09334 -0.82140 85 Ti -0.00907 -0.01224 -4.35312 86 O 0.00258 0.00572 -1.01997 87 O 0.00379 0.00910 3.98409 88 O -0.48905 0.00484 -0.82216 89 O 0.49994 0.00447 -0.82043 90 Ti 0.14493 -0.01529 -0.06855 91 Ti 0.43809 0.35705 4.99225 92 O -0.01516 -0.01006 -2.82627 93 O 0.01551 0.03187 -0.06532 94 O -1.38794 0.16682 0.77645 95 O 0.87405 -0.13410 1.02008 96 Pt 0.08952 -0.02713 -0.01769 97 Pt -0.03871 -0.06449 -0.05988 98 Pt -0.03964 0.00565 0.04642 99 Pt -0.00499 0.00979 -0.02010 100 Pt -0.00158 0.00041 0.05655 101 Pt 0.04774 -0.03804 -0.04392 102 Pt -0.01048 -0.01042 -0.02512 103 Pt -0.00454 -0.04277 0.02575 104 Pt -0.00013 -0.07268 0.00326 105 Pt 0.03512 -0.03303 0.03206 106 Pt 0.02556 0.01069 -0.07271 107 Pt -0.03617 0.00859 -0.00767 108 Pt -0.04283 0.02525 -0.01845 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0631 0.0162 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0158 0.0053 11.0354 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3685 2.9623 11.0369 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7945 2.9708 11.0341 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2094 5.9371 10.9932 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9148 5.9174 11.0391 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3319 8.9168 10.9285 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8790 8.9124 10.9256 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6524 0.5691 12.3750 97 Pt -2.3190 4.3626 12.2289 98 Pt -2.1420 2.5779 14.1122 99 Pt -0.8856 6.0449 13.4860 100 Pt 1.1534 0.3781 12.0301 101 Pt 0.0529 0.8316 14.3449 102 Pt 2.2605 1.7988 15.3445 103 Pt 1.1964 6.3888 11.8586 104 Pt 2.6970 2.5571 12.9523 105 Pt -0.1624 2.7504 12.2117 106 Pt -1.9568 4.7074 15.5344 107 Pt 0.1811 3.2739 15.6076 108 Pt 1.1348 4.5234 13.5485 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:32:16 -619.06161 3 5 iter: 2 15:32:36 -2.9 -618.88176 3 3 iter: 3 15:32:55 -3.2 -618.90351 3 2 iter: 4 15:33:14 -3.6 -618.91687 2 2 iter: 5 15:33:33 -3.7 -618.90868 2 2 iter: 6 15:33:52 -3.8 -618.91316 2 2 iter: 7 15:34:11 -3.9 -618.91003 2 2 iter: 8 15:34:30 -4.1 -618.91067 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.87824 Potential: +197.08647 External: +0.00000 XC: -548.75751 Entropy (-ST): -1.16506 Local: +16.22113 ------------------------- Free Energy: -619.49320 Zero Kelvin: -618.91067 Fermi Level: -4.65304 Total Charge: -0.000000 electrons Dipole Moment: [-76.75338047 -92.03385229 0.61663574] Forces in eV/Ang: 0 Ti -0.06522 0.16016 0.67835 1 Ti 0.00965 0.39605 -4.17349 2 O -0.01452 -0.15739 -1.17713 3 O 0.06823 -0.10966 3.68601 4 O -0.20896 -0.01243 -0.83720 5 O 0.20083 -0.01391 -0.82765 6 Ti -0.15034 0.01601 -0.00120 7 Ti -0.47577 -0.49063 4.90475 8 O 0.15437 0.20628 -2.43927 9 O 0.00438 0.00292 -0.00458 10 O -1.03308 0.31254 1.14032 11 O 1.05182 -0.63899 0.43956 12 Ti 0.06453 -0.15528 -0.87540 13 Ti -0.01282 -0.01155 -4.36842 14 O 0.00065 0.00417 -1.02077 15 O 0.00058 0.00864 3.97644 16 O -0.48822 0.00534 -0.81187 17 O 0.50197 0.01053 -0.82751 18 Ti 0.15206 0.03856 -0.06576 19 Ti 0.35289 -0.50054 4.87640 20 O -0.08633 0.25048 -2.35787 21 O -0.06233 0.00035 -0.02214 22 O -1.11157 -0.21950 0.78561 23 O 0.94826 0.23083 1.06938 24 Ti 0.32724 0.15937 0.50593 25 Ti 0.00225 0.26442 -3.80406 26 O 0.01535 -0.00354 -1.22579 27 O -0.02609 -0.01890 3.45439 28 O -0.14568 -0.00492 -0.86710 29 O 0.14633 -0.00623 -0.85766 30 Ti -0.18356 0.00058 -0.12455 31 Ti -0.57762 -0.24650 4.13454 32 O 0.10610 -0.05554 -2.20737 33 O 0.02578 -0.00372 0.00713 34 O -1.22409 -0.15536 1.16347 35 O 1.83165 0.47033 -0.37601 36 Ti 0.08850 0.13032 -0.85151 37 Ti 0.00130 -0.00136 -4.37312 38 O -0.00045 -0.00480 -1.01819 39 O -0.00959 -0.01107 3.99952 40 O -0.49205 0.00082 -0.82983 41 O 0.49518 0.00765 -0.82967 42 Ti 0.17059 -0.00061 -0.12775 43 Ti 0.57413 0.01117 4.46479 44 O -0.12526 0.03050 -2.37817 45 O 0.06462 0.01601 0.00070 46 O -1.90181 -0.10919 0.02977 47 O 1.11791 -0.10874 1.08259 48 Ti -0.38114 -1.03862 0.68147 49 Ti -0.00156 -0.22136 -3.77638 50 O -0.01470 0.14867 -1.18186 51 O 0.09572 0.18100 3.64440 52 O -0.14506 0.00540 -0.86360 53 O 0.15531 0.00440 -0.87006 54 Ti -0.15769 -0.02699 0.00040 55 Ti -0.69137 0.19406 4.48732 56 O 0.08843 -0.16145 -2.58589 57 O -0.02202 -0.00303 -0.00339 58 O -1.07124 0.01506 1.09330 59 O 1.71276 -0.42187 0.10653 60 Ti 0.02551 0.11457 -0.81876 61 Ti 0.00465 0.02143 -4.35772 62 O -0.00035 -0.00272 -1.02553 63 O -0.00306 -0.00442 3.94734 64 O -0.49603 0.00065 -0.83506 65 O 0.49432 -0.01213 -0.82302 66 Ti 0.14710 -0.02681 -0.01821 67 Ti 0.54118 0.15748 3.95810 68 O -0.14195 -0.29342 -2.46589 69 O 0.02272 0.00575 -0.00483 70 O -1.62164 0.31681 0.18632 71 O 1.01569 0.02145 1.02734 72 Ti -0.25831 0.41406 -0.46871 73 Ti 0.00226 -0.44348 -4.16149 74 O 0.00820 0.01953 -1.08700 75 O 0.00845 -0.04487 3.95088 76 O -0.21606 0.01154 -0.83599 77 O 0.19543 0.00923 -0.83463 78 Ti -0.14406 0.00667 0.00766 79 Ti 0.14974 0.58700 4.76294 80 O 0.05557 0.00393 -2.98598 81 O 0.01351 -0.00693 0.01456 82 O -0.95085 -0.15413 1.01782 83 O 1.51425 0.82793 0.41168 84 Ti 0.02682 -0.09380 -0.82264 85 Ti -0.00959 -0.01183 -4.35312 86 O 0.00258 0.00550 -1.02000 87 O 0.00379 0.00898 3.98491 88 O -0.48908 0.00289 -0.82211 89 O 0.50040 0.00486 -0.82052 90 Ti 0.14545 -0.01322 -0.06404 91 Ti 0.43983 0.30196 4.99277 92 O -0.01547 -0.01749 -2.84409 93 O 0.01312 -0.00539 0.02160 94 O -1.38924 0.16342 0.77795 95 O 0.88244 -0.13830 1.02394 96 Pt -0.00281 -0.02000 -0.04454 97 Pt -0.01276 -0.04511 -0.04309 98 Pt 0.00007 -0.02810 0.01582 99 Pt -0.02038 0.02430 -0.08890 100 Pt 0.03584 -0.02207 0.03239 101 Pt -0.02155 -0.03252 -0.04738 102 Pt -0.00169 0.01295 0.00918 103 Pt -0.01718 0.00858 -0.00881 104 Pt -0.04648 -0.00059 0.00679 105 Pt 0.00901 0.01517 -0.01348 106 Pt -0.00793 0.00410 -0.01272 107 Pt 0.00854 -0.02919 0.00569 108 Pt 0.02218 -0.03570 -0.00010 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0624 0.0164 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0051 0.0056 11.0328 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3704 2.9623 11.0380 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7957 2.9711 11.0340 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2065 5.9378 10.9939 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9189 5.9193 11.0411 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3349 8.9139 10.9297 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8811 8.9129 10.9246 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6503 0.5653 12.3639 97 Pt -2.3238 4.3593 12.2274 98 Pt -2.1509 2.5724 14.1124 99 Pt -0.8921 6.0500 13.4716 100 Pt 1.1549 0.3772 12.0313 101 Pt 0.0501 0.8269 14.3421 102 Pt 2.2514 1.8059 15.3473 103 Pt 1.1934 6.3880 11.8573 104 Pt 2.6883 2.5532 12.9511 105 Pt -0.1702 2.7506 12.2114 106 Pt -1.9696 4.7103 15.5222 107 Pt 0.1690 3.2737 15.6062 108 Pt 1.1278 4.5203 13.5461 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:35:32 -618.96780 3 5 iter: 2 15:35:52 -3.2 -618.89981 3 2 iter: 3 15:36:11 -3.4 -618.90680 3 2 iter: 4 15:36:30 -3.6 -618.92260 2 2 iter: 5 15:36:49 -3.7 -618.91123 2 1 iter: 6 15:37:08 -3.9 -618.90550 2 2 iter: 7 15:37:27 -3.9 -618.92414 3 2 iter: 8 15:37:46 -3.8 -618.91685 2 2 iter: 9 15:38:05 -4.1 -618.91168 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.59747 Potential: +196.83982 External: +0.00000 XC: -548.79024 Entropy (-ST): -1.16839 Local: +16.22041 ------------------------- Free Energy: -619.49587 Zero Kelvin: -618.91168 Fermi Level: -4.65269 Total Charge: -0.000000 electrons Dipole Moment: [-75.61133788 -92.29700726 0.61142126] Forces in eV/Ang: 0 Ti -0.06531 0.16150 0.68014 1 Ti 0.00972 0.39496 -4.17519 2 O -0.01457 -0.15772 -1.17716 3 O 0.06834 -0.10996 3.68967 4 O -0.20938 -0.01232 -0.83695 5 O 0.20123 -0.01348 -0.82760 6 Ti -0.15033 0.01572 -0.00604 7 Ti -0.47040 -0.52482 4.92916 8 O 0.15457 0.20411 -2.44004 9 O 0.01166 -0.00642 -0.00530 10 O -1.03672 0.31350 1.13988 11 O 1.05721 -0.63975 0.44232 12 Ti 0.07162 -0.15457 -0.87298 13 Ti -0.01294 -0.01122 -4.36830 14 O 0.00067 0.00437 -1.02093 15 O 0.00042 0.00868 3.97548 16 O -0.48794 0.00551 -0.81183 17 O 0.50181 0.01053 -0.82731 18 Ti 0.15218 0.03804 -0.06469 19 Ti 0.34314 -0.51101 4.84278 20 O -0.08165 0.25334 -2.36278 21 O 0.03673 0.01514 0.03589 22 O -1.11527 -0.20998 0.78873 23 O 0.94345 0.22291 1.06514 24 Ti 0.33229 0.16393 0.50547 25 Ti 0.00275 0.26655 -3.80504 26 O 0.01539 -0.00453 -1.22568 27 O -0.02730 -0.01975 3.45381 28 O -0.14601 -0.00502 -0.86658 29 O 0.14642 -0.00605 -0.85740 30 Ti -0.18396 0.00088 -0.12591 31 Ti -0.57598 -0.22545 4.14633 32 O 0.10535 -0.05821 -2.20682 33 O -0.00661 -0.00686 -0.00443 34 O -1.22452 -0.15545 1.16239 35 O 1.82936 0.47079 -0.37280 36 Ti 0.08855 0.12370 -0.85167 37 Ti 0.00083 -0.00211 -4.37341 38 O -0.00033 -0.00455 -1.01827 39 O -0.00958 -0.01064 3.99995 40 O -0.49155 0.00145 -0.82961 41 O 0.49512 0.00773 -0.82915 42 Ti 0.17034 -0.00005 -0.13016 43 Ti 0.56083 0.02932 4.43682 44 O -0.12741 0.02875 -2.37471 45 O 0.03145 -0.02070 -0.00624 46 O -1.90728 -0.11475 0.02308 47 O 1.11323 -0.09866 1.07656 48 Ti -0.38883 -1.03833 0.66955 49 Ti -0.00095 -0.22035 -3.77498 50 O -0.01489 0.14903 -1.18215 51 O 0.09584 0.18086 3.64498 52 O -0.14523 0.00519 -0.86366 53 O 0.15489 0.00380 -0.86966 54 Ti -0.15806 -0.02759 0.00270 55 Ti -0.69096 0.19575 4.50983 56 O 0.08912 -0.16382 -2.58801 57 O -0.00172 -0.02044 -0.02155 58 O -1.07313 0.01850 1.09422 59 O 1.71333 -0.42955 0.10636 60 Ti 0.02192 0.11919 -0.82035 61 Ti 0.00405 0.02118 -4.35848 62 O -0.00034 -0.00288 -1.02552 63 O -0.00271 -0.00471 3.94790 64 O -0.49567 0.00043 -0.83500 65 O 0.49463 -0.01221 -0.82318 66 Ti 0.14704 -0.02634 -0.02041 67 Ti 0.54473 0.18927 3.96290 68 O -0.14324 -0.29666 -2.45981 69 O 0.00386 -0.01950 -0.03756 70 O -1.62021 0.31484 0.18261 71 O 1.02589 0.02401 1.03328 72 Ti -0.26153 0.40459 -0.47024 73 Ti 0.00240 -0.44544 -4.16069 74 O 0.00819 0.02049 -1.08700 75 O 0.00848 -0.04401 3.95161 76 O -0.21626 0.01178 -0.83605 77 O 0.19533 0.00936 -0.83447 78 Ti -0.14450 0.00655 0.00649 79 Ti 0.15311 0.58101 4.76576 80 O 0.05354 0.00923 -2.98222 81 O -0.00301 0.04286 -0.00852 82 O -0.94516 -0.16098 1.01528 83 O 1.51083 0.83465 0.41311 84 Ti 0.02729 -0.09248 -0.82211 85 Ti -0.00972 -0.01114 -4.35357 86 O 0.00262 0.00516 -1.02006 87 O 0.00368 0.00872 3.98448 88 O -0.48899 0.00243 -0.82233 89 O 0.50049 0.00487 -0.82045 90 Ti 0.14532 -0.01397 -0.06223 91 Ti 0.44511 0.29222 4.98573 92 O -0.01762 -0.01684 -2.84684 93 O 0.00125 -0.01615 0.04981 94 O -1.38361 0.16694 0.77244 95 O 0.88714 -0.13959 1.02778 96 Pt 0.01099 -0.01859 -0.00090 97 Pt -0.02030 -0.01638 -0.00554 98 Pt 0.01244 -0.03620 -0.00719 99 Pt 0.00309 -0.03162 0.00406 100 Pt 0.00182 -0.01527 0.02465 101 Pt -0.03616 -0.01475 -0.06491 102 Pt 0.00452 -0.01218 -0.01123 103 Pt 0.03338 -0.00649 -0.00738 104 Pt -0.01955 0.00306 -0.00428 105 Pt 0.03587 -0.03249 -0.00627 106 Pt 0.01582 0.01466 -0.03495 107 Pt -0.02421 0.00239 -0.02570 108 Pt -0.03444 0.04429 0.01810 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0628 0.0162 11.0236 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0054 0.0067 11.0340 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3697 2.9614 11.0381 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7966 2.9681 11.0339 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2070 5.9371 10.9929 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9234 5.9174 11.0394 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3360 8.9156 10.9301 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8821 8.9118 10.9259 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6475 0.5588 12.3580 97 Pt -2.3272 4.3518 12.2267 98 Pt -2.1587 2.5645 14.1114 99 Pt -0.8957 6.0475 13.4625 100 Pt 1.1560 0.3727 12.0316 101 Pt 0.0453 0.8215 14.3370 102 Pt 2.2419 1.8098 15.3479 103 Pt 1.1954 6.3884 11.8558 104 Pt 2.6841 2.5497 12.9504 105 Pt -0.1730 2.7446 12.2121 106 Pt -1.9821 4.7140 15.5083 107 Pt 0.1553 3.2726 15.5968 108 Pt 1.1234 4.5197 13.5407 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:39:06 -618.93869 2 4 iter: 2 15:39:25 -3.4 -618.90583 3 2 iter: 3 15:39:44 -3.7 -618.90996 2 1 iter: 4 15:40:03 -3.8 -618.92130 2 2 iter: 5 15:40:22 -3.8 -618.90606 2 2 iter: 6 15:40:41 -3.8 -618.91033 2 2 iter: 7 15:41:00 -4.1 -618.91436 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.94584 Potential: +196.30989 External: +0.00000 XC: -548.92117 Entropy (-ST): -1.16513 Local: +16.22532 ------------------------- Free Energy: -619.49692 Zero Kelvin: -618.91436 Fermi Level: -4.65349 Total Charge: -0.000000 electrons Dipole Moment: [-74.39162036 -92.72657503 0.62097396] Forces in eV/Ang: 0 Ti -0.06329 0.16616 0.67664 1 Ti 0.01014 0.39527 -4.17517 2 O -0.01453 -0.15767 -1.17736 3 O 0.06804 -0.11050 3.69343 4 O -0.20945 -0.01274 -0.83703 5 O 0.20074 -0.01389 -0.82731 6 Ti -0.15049 0.01605 -0.00280 7 Ti -0.46666 -0.52169 4.91382 8 O 0.15448 0.20461 -2.44285 9 O 0.01426 -0.01081 -0.00186 10 O -1.03271 0.31441 1.13826 11 O 1.05533 -0.64065 0.44193 12 Ti 0.06957 -0.15303 -0.87555 13 Ti -0.01340 -0.01083 -4.36868 14 O 0.00076 0.00407 -1.02125 15 O 0.00069 0.00842 3.97787 16 O -0.48735 0.00524 -0.81140 17 O 0.50185 0.01021 -0.82735 18 Ti 0.15275 0.03884 -0.06499 19 Ti 0.33959 -0.52338 4.86725 20 O -0.08112 0.25417 -2.35549 21 O 0.02258 -0.01210 0.03085 22 O -1.11934 -0.21147 0.78733 23 O 0.94890 0.22218 1.06821 24 Ti 0.33624 0.16159 0.50489 25 Ti 0.00306 0.26546 -3.80524 26 O 0.01540 -0.00414 -1.22566 27 O -0.02762 -0.01973 3.45711 28 O -0.14622 -0.00492 -0.86673 29 O 0.14638 -0.00672 -0.85737 30 Ti -0.18396 0.00071 -0.12452 31 Ti -0.57774 -0.22371 4.13656 32 O 0.10607 -0.05613 -2.20469 33 O -0.00009 -0.00209 -0.00355 34 O -1.22245 -0.15533 1.16276 35 O 1.82543 0.47014 -0.37154 36 Ti 0.08765 0.12115 -0.85563 37 Ti 0.00046 -0.00191 -4.37355 38 O -0.00027 -0.00462 -1.01848 39 O -0.00947 -0.01053 4.00249 40 O -0.49121 0.00088 -0.82948 41 O 0.49515 0.00781 -0.82932 42 Ti 0.17032 0.00029 -0.12828 43 Ti 0.55394 0.01341 4.40646 44 O -0.12627 0.02614 -2.37206 45 O 0.00796 -0.03202 -0.01252 46 O -1.90557 -0.11321 0.01346 47 O 1.11309 -0.10021 1.07623 48 Ti -0.39268 -1.03946 0.66650 49 Ti -0.00085 -0.22045 -3.77628 50 O -0.01497 0.14875 -1.18211 51 O 0.09592 0.18077 3.64931 52 O -0.14536 0.00548 -0.86341 53 O 0.15493 0.00398 -0.86945 54 Ti -0.15792 -0.02776 0.00034 55 Ti -0.69051 0.16624 4.49987 56 O 0.08840 -0.16131 -2.58790 57 O 0.00005 -0.01221 0.00265 58 O -1.07373 0.01703 1.09529 59 O 1.71016 -0.43210 0.10668 60 Ti 0.02067 0.12029 -0.82503 61 Ti 0.00409 0.02076 -4.35885 62 O -0.00025 -0.00254 -1.02564 63 O -0.00253 -0.00454 3.95058 64 O -0.49536 0.00074 -0.83484 65 O 0.49437 -0.01201 -0.82302 66 Ti 0.14678 -0.02724 -0.02363 67 Ti 0.54462 0.16880 3.93614 68 O -0.14482 -0.30458 -2.45987 69 O -0.01978 -0.00792 -0.02592 70 O -1.61605 0.31047 0.18275 71 O 1.03410 0.02337 1.03927 72 Ti -0.26238 0.40441 -0.47112 73 Ti 0.00284 -0.44436 -4.16124 74 O 0.00812 0.02006 -1.08717 75 O 0.00855 -0.04439 3.95344 76 O -0.21625 0.01182 -0.83573 77 O 0.19488 0.00999 -0.83386 78 Ti -0.14474 0.00671 0.00616 79 Ti 0.15571 0.60806 4.77247 80 O 0.05421 0.00497 -2.97828 81 O -0.00899 0.03142 -0.01521 82 O -0.94662 -0.16057 1.01598 83 O 1.51772 0.83683 0.41413 84 Ti 0.02581 -0.09213 -0.82558 85 Ti -0.01013 -0.01126 -4.35423 86 O 0.00276 0.00523 -1.02029 87 O 0.00397 0.00876 3.98722 88 O -0.48831 0.00291 -0.82175 89 O 0.50019 0.00492 -0.82019 90 Ti 0.14552 -0.01404 -0.06683 91 Ti 0.45033 0.30045 4.99019 92 O -0.01821 -0.01719 -2.83822 93 O -0.00314 -0.00970 0.03105 94 O -1.37942 0.16831 0.76822 95 O 0.89099 -0.14121 1.03114 96 Pt -0.01170 -0.01901 0.00482 97 Pt -0.00405 0.02192 -0.00784 98 Pt 0.00873 -0.03905 -0.01023 99 Pt 0.01160 0.01458 -0.01732 100 Pt 0.02067 -0.01830 0.00514 101 Pt -0.00484 -0.02803 0.00430 102 Pt -0.00112 -0.01069 -0.00883 103 Pt 0.01398 0.00906 -0.01560 104 Pt -0.01640 0.01998 -0.00416 105 Pt 0.04293 0.00373 -0.02799 106 Pt 0.00898 -0.00841 -0.01864 107 Pt -0.02022 0.01533 -0.01060 108 Pt -0.01020 0.01765 0.03048 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0642 0.0154 11.0227 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0094 0.0051 11.0374 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3676 2.9607 11.0380 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7974 2.9625 11.0323 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2071 5.9361 10.9929 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9246 5.9161 11.0362 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3359 8.9188 10.9298 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8828 8.9098 10.9289 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6403 0.5434 12.3526 97 Pt -2.3289 4.3480 12.2218 98 Pt -2.1672 2.5515 14.1033 99 Pt -0.8990 6.0515 13.4488 100 Pt 1.1594 0.3616 12.0339 101 Pt 0.0431 0.8117 14.3355 102 Pt 2.2287 1.8180 15.3515 103 Pt 1.1984 6.3880 11.8547 104 Pt 2.6764 2.5486 12.9514 105 Pt -0.1742 2.7369 12.2097 106 Pt -2.0006 4.7145 15.4873 107 Pt 0.1330 3.2702 15.5883 108 Pt 1.1145 4.5190 13.5385 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:42:02 -618.85296 3 5 iter: 2 15:42:21 -3.0 -618.97549 3 3 iter: 3 15:42:40 -3.1 -618.93404 3 2 iter: 4 15:42:59 -3.5 -618.90133 3 2 iter: 5 15:43:18 -3.6 -618.91492 3 2 iter: 6 15:43:37 -3.8 -618.91168 2 2 iter: 7 15:43:56 -3.9 -618.91587 2 2 iter: 8 15:44:15 -4.1 -618.91292 2 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.10149 Potential: +195.53075 External: +0.00000 XC: -548.97871 Entropy (-ST): -1.17154 Local: +16.22230 ------------------------- Free Energy: -619.49869 Zero Kelvin: -618.91292 Fermi Level: -4.65289 Total Charge: -0.000000 electrons Dipole Moment: [-72.94231879 -93.2596765 0.61447179] Forces in eV/Ang: 0 Ti -0.05912 0.18173 0.68692 1 Ti 0.01075 0.39659 -4.17575 2 O -0.01440 -0.15851 -1.17767 3 O 0.06768 -0.11250 3.69459 4 O -0.20975 -0.01383 -0.83732 5 O 0.20045 -0.01454 -0.82744 6 Ti -0.15050 0.01638 0.00329 7 Ti -0.46154 -0.50405 4.87706 8 O 0.15490 0.20433 -2.44646 9 O 0.00418 -0.00709 0.02002 10 O -1.02696 0.31373 1.13535 11 O 1.05118 -0.64388 0.43821 12 Ti 0.06325 -0.15099 -0.87517 13 Ti -0.01409 -0.00987 -4.36812 14 O 0.00080 0.00384 -1.02122 15 O 0.00100 0.00823 3.97667 16 O -0.48723 0.00495 -0.81153 17 O 0.50214 0.00930 -0.82759 18 Ti 0.15273 0.03960 -0.06549 19 Ti 0.33876 -0.55591 4.91844 20 O -0.08140 0.25688 -2.34591 21 O -0.02273 -0.03630 -0.03223 22 O -1.11963 -0.21988 0.78226 23 O 0.95654 0.22190 1.07241 24 Ti 0.34235 0.15275 0.50423 25 Ti 0.00325 0.26640 -3.80337 26 O 0.01541 -0.00339 -1.22584 27 O -0.02789 -0.01928 3.45329 28 O -0.14618 -0.00394 -0.86722 29 O 0.14613 -0.00718 -0.85728 30 Ti -0.18393 -0.00143 -0.12375 31 Ti -0.58607 -0.22247 4.12996 32 O 0.10681 -0.05226 -2.20458 33 O 0.00259 0.00196 0.01203 34 O -1.22008 -0.15335 1.16366 35 O 1.82059 0.46266 -0.36785 36 Ti 0.08554 0.11680 -0.85693 37 Ti 0.00007 -0.00253 -4.37291 38 O -0.00036 -0.00421 -1.01836 39 O -0.00944 -0.01021 4.00228 40 O -0.49112 0.00050 -0.82935 41 O 0.49524 0.00875 -0.82970 42 Ti 0.17027 0.00012 -0.12920 43 Ti 0.55656 -0.04569 4.39526 44 O -0.12599 0.02990 -2.37502 45 O -0.01619 -0.00268 -0.00381 46 O -1.90530 -0.11428 0.00228 47 O 1.11408 -0.10692 1.07649 48 Ti -0.39425 -1.03913 0.66715 49 Ti -0.00166 -0.22405 -3.77644 50 O -0.01489 0.14916 -1.18191 51 O 0.09630 0.18085 3.65169 52 O -0.14489 0.00653 -0.86313 53 O 0.15521 0.00433 -0.86943 54 Ti -0.15780 -0.02768 -0.00451 55 Ti -0.69054 0.14054 4.49654 56 O 0.08835 -0.15624 -2.58361 57 O 0.00389 0.00679 0.01432 58 O -1.07702 0.01648 1.09700 59 O 1.70750 -0.43037 0.10585 60 Ti 0.02232 0.12089 -0.82674 61 Ti 0.00499 0.02005 -4.35886 62 O -0.00029 -0.00236 -1.02548 63 O -0.00278 -0.00449 3.95106 64 O -0.49573 0.00082 -0.83466 65 O 0.49387 -0.01098 -0.82274 66 Ti 0.14645 -0.02854 -0.02503 67 Ti 0.54363 0.13152 3.90299 68 O -0.14523 -0.31704 -2.46760 69 O -0.02070 0.01193 0.02977 70 O -1.61424 0.31044 0.17962 71 O 1.04197 0.02129 1.04378 72 Ti -0.26271 0.40716 -0.46997 73 Ti 0.00237 -0.44249 -4.16266 74 O 0.00813 0.01912 -1.08724 75 O 0.00864 -0.04524 3.95374 76 O -0.21612 0.01087 -0.83549 77 O 0.19491 0.01042 -0.83358 78 Ti -0.14461 0.00830 0.00552 79 Ti 0.15574 0.62978 4.78376 80 O 0.05525 -0.00089 -2.97670 81 O -0.00959 -0.02225 -0.00915 82 O -0.95447 -0.16012 1.01866 83 O 1.52883 0.83762 0.40954 84 Ti 0.02340 -0.08965 -0.82550 85 Ti -0.00999 -0.01084 -4.35438 86 O 0.00277 0.00477 -1.02022 87 O 0.00413 0.00840 3.98700 88 O -0.48825 0.00319 -0.82138 89 O 0.49986 0.00393 -0.82002 90 Ti 0.14571 -0.01426 -0.07017 91 Ti 0.45215 0.34442 4.99072 92 O -0.01903 -0.02061 -2.82839 93 O -0.00459 0.00932 -0.02845 94 O -1.37309 0.16746 0.76550 95 O 0.88943 -0.14193 1.03158 96 Pt 0.00683 0.00995 0.01544 97 Pt 0.00592 -0.00358 0.03419 98 Pt 0.01713 -0.01851 -0.02893 99 Pt -0.00590 -0.00040 0.01333 100 Pt 0.02714 0.00641 -0.00746 101 Pt -0.00636 -0.02135 0.02338 102 Pt 0.00340 -0.01696 -0.01991 103 Pt 0.01341 0.00699 -0.02010 104 Pt -0.01558 0.01748 -0.02864 105 Pt 0.04160 0.00479 0.00932 106 Pt 0.00722 -0.02618 -0.02850 107 Pt -0.00782 0.01593 -0.01094 108 Pt -0.01320 0.01114 0.02610 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0688 0.0143 11.0238 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0097 0.0017 11.0363 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3669 2.9610 11.0372 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7948 2.9592 11.0316 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2067 5.9363 10.9934 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9249 5.9151 11.0371 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3349 8.9187 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8823 8.9093 10.9279 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6305 0.5324 12.3477 97 Pt -2.3320 4.3439 12.2234 98 Pt -2.1676 2.5391 14.0961 99 Pt -0.9007 6.0474 13.4468 100 Pt 1.1665 0.3582 12.0337 101 Pt 0.0470 0.8041 14.3350 102 Pt 2.2254 1.8246 15.3509 103 Pt 1.1980 6.3857 11.8535 104 Pt 2.6744 2.5515 12.9511 105 Pt -0.1711 2.7350 12.2099 106 Pt -2.0134 4.7073 15.4780 107 Pt 0.1223 3.2676 15.5842 108 Pt 1.1125 4.5203 13.5422 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:45:17 -618.87583 3 5 iter: 2 15:45:36 -3.3 -618.92890 3 2 iter: 3 15:45:55 -3.5 -618.91919 2 2 iter: 4 15:46:14 -3.7 -618.90113 2 2 iter: 5 15:46:33 -3.7 -618.90874 2 1 iter: 6 15:46:52 -4.0 -618.91819 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.26878 Potential: +195.68396 External: +0.00000 XC: -548.97148 Entropy (-ST): -1.16161 Local: +16.21892 ------------------------- Free Energy: -619.49899 Zero Kelvin: -618.91819 Fermi Level: -4.65529 Total Charge: -0.000000 electrons Dipole Moment: [-72.81315321 -93.39546478 0.62451058] Forces in eV/Ang: 0 Ti -0.06033 0.18082 0.69479 1 Ti 0.01044 0.39431 -4.17723 2 O -0.01422 -0.15837 -1.17753 3 O 0.06746 -0.11245 3.70231 4 O -0.21003 -0.01338 -0.83713 5 O 0.20094 -0.01411 -0.82749 6 Ti -0.15018 0.01618 0.00084 7 Ti -0.45554 -0.51080 4.86622 8 O 0.15276 0.20550 -2.43887 9 O -0.03128 0.00535 0.01733 10 O -1.02675 0.31110 1.13441 11 O 1.05356 -0.63812 0.44021 12 Ti 0.06373 -0.15283 -0.87672 13 Ti -0.01363 -0.01004 -4.36753 14 O 0.00081 0.00420 -1.02127 15 O 0.00090 0.00854 3.97866 16 O -0.48712 0.00524 -0.81173 17 O 0.50189 0.00970 -0.82737 18 Ti 0.15202 0.03844 -0.06317 19 Ti 0.33527 -0.56703 4.88537 20 O -0.08059 0.25613 -2.34698 21 O -0.04232 -0.02376 -0.06871 22 O -1.11338 -0.22203 0.78083 23 O 0.95373 0.22113 1.07113 24 Ti 0.33899 0.15891 0.50343 25 Ti 0.00325 0.26813 -3.80534 26 O 0.01539 -0.00475 -1.22598 27 O -0.02719 -0.02073 3.45746 28 O -0.14649 -0.00397 -0.86700 29 O 0.14642 -0.00689 -0.85722 30 Ti -0.18373 -0.00111 -0.12550 31 Ti -0.58450 -0.22514 4.12576 32 O 0.10810 -0.05501 -2.20268 33 O 0.00206 0.00529 0.03224 34 O -1.22134 -0.15112 1.16294 35 O 1.82550 0.45321 -0.36242 36 Ti 0.08491 0.11434 -0.85941 37 Ti 0.00014 -0.00319 -4.37266 38 O -0.00035 -0.00417 -1.01832 39 O -0.00941 -0.01011 4.00509 40 O -0.49106 0.00081 -0.82935 41 O 0.49519 0.00874 -0.82944 42 Ti 0.17009 0.00042 -0.13055 43 Ti 0.55287 -0.07625 4.38504 44 O -0.12461 0.02734 -2.37599 45 O -0.00832 0.01299 0.01362 46 O -1.90674 -0.11216 0.00041 47 O 1.11044 -0.11059 1.07373 48 Ti -0.40079 -1.03994 0.65870 49 Ti -0.00164 -0.22112 -3.77548 50 O -0.01480 0.14883 -1.18210 51 O 0.09601 0.18025 3.65131 52 O -0.14476 0.00606 -0.86298 53 O 0.15510 0.00389 -0.86940 54 Ti -0.15729 -0.02698 -0.00424 55 Ti -0.68988 0.15287 4.48770 56 O 0.08816 -0.15726 -2.57988 57 O 0.00609 0.00551 0.00386 58 O -1.07753 0.01686 1.09810 59 O 1.70825 -0.43455 0.10395 60 Ti 0.02010 0.12252 -0.82981 61 Ti 0.00495 0.02044 -4.35884 62 O -0.00027 -0.00269 -1.02545 63 O -0.00277 -0.00470 3.95380 64 O -0.49553 0.00044 -0.83453 65 O 0.49385 -0.01109 -0.82268 66 Ti 0.14590 -0.02821 -0.02501 67 Ti 0.54733 0.12871 3.91238 68 O -0.14526 -0.31942 -2.46294 69 O -0.02401 0.00948 0.02840 70 O -1.61502 0.30382 0.18116 71 O 1.04128 0.02242 1.04450 72 Ti -0.26713 0.40660 -0.47224 73 Ti 0.00236 -0.44451 -4.16115 74 O 0.00813 0.02042 -1.08751 75 O 0.00912 -0.04472 3.95576 76 O -0.21596 0.01086 -0.83546 77 O 0.19486 0.01002 -0.83369 78 Ti -0.14402 0.00772 0.00518 79 Ti 0.15721 0.62017 4.77270 80 O 0.05588 0.00125 -2.97598 81 O -0.00191 -0.03591 -0.00428 82 O -0.95531 -0.16069 1.02009 83 O 1.52872 0.83537 0.41223 84 Ti 0.02325 -0.08613 -0.82816 85 Ti -0.00993 -0.01030 -4.35400 86 O 0.00276 0.00476 -1.02026 87 O 0.00412 0.00831 3.98938 88 O -0.48798 0.00266 -0.82144 89 O 0.49962 0.00375 -0.82006 90 Ti 0.14496 -0.01405 -0.06745 91 Ti 0.45464 0.32576 4.98665 92 O -0.01872 -0.02561 -2.83236 93 O -0.00082 0.01273 -0.02330 94 O -1.37311 0.16879 0.76601 95 O 0.88844 -0.14438 1.03205 96 Pt -0.00948 0.03104 0.02710 97 Pt 0.00518 -0.00039 0.01782 98 Pt 0.00055 -0.03549 -0.01566 99 Pt -0.03434 0.03225 -0.00286 100 Pt 0.00503 0.00413 -0.02110 101 Pt -0.02011 -0.00882 0.00303 102 Pt 0.01133 0.01191 0.00010 103 Pt 0.01224 0.01479 -0.00316 104 Pt -0.00116 0.02136 -0.04608 105 Pt 0.04896 0.00439 0.00758 106 Pt -0.02075 -0.02645 -0.03493 107 Pt 0.00794 -0.00667 -0.00253 108 Pt 0.00590 -0.01058 0.00605 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0873 0.0098 11.0286 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0111 -0.0121 11.0318 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3642 2.9624 11.0340 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7847 2.9462 11.0285 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2052 5.9368 10.9953 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9263 5.9108 11.0404 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3308 8.9182 10.9274 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8806 8.9074 10.9238 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5916 0.4884 12.3281 97 Pt -2.3441 4.3273 12.2294 98 Pt -2.1691 2.4898 14.0672 99 Pt -0.9077 6.0308 13.4387 100 Pt 1.1947 0.3449 12.0329 101 Pt 0.0628 0.7738 14.3330 102 Pt 2.2123 1.8509 15.3486 103 Pt 1.1960 6.3765 11.8486 104 Pt 2.6660 2.5630 12.9502 105 Pt -0.1587 2.7277 12.2108 106 Pt -2.0646 4.6784 15.4406 107 Pt 0.0794 3.2574 15.5678 108 Pt 1.1046 4.5257 13.5572 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt O Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:47:56 -665.15761 10 18 iter: 2 15:48:20 -1.5 -630.31232 8 18 iter: 3 15:48:40 -1.9 -626.70428 5 5 iter: 4 15:49:00 -2.0 -622.60465 4 6 iter: 5 15:49:19 -1.9 -621.42985 3 5 iter: 6 15:49:39 -2.4 -619.98924 3 4 iter: 7 15:49:58 -2.2 -619.77101 3 3 iter: 8 15:50:17 -2.5 -619.44227 3 3 iter: 9 15:50:36 -2.5 -619.30232 3 3 iter: 10 15:50:56 -2.7 -619.07922 3 4 iter: 11 15:51:15 -2.4 -618.95596 3 3 iter: 12 15:51:34 -2.5 -619.06393 3 3 iter: 13 15:51:53 -2.8 -618.94952 2 3 iter: 14 15:52:12 -2.9 -618.99585 3 3 iter: 15 15:52:32 -2.9 -618.90198 3 3 iter: 16 15:52:51 -3.2 -618.87718 3 2 iter: 17 15:53:10 -3.2 -618.89875 3 2 iter: 18 15:53:28 -3.5 -618.90657 2 2 iter: 19 15:53:47 -3.6 -618.90029 2 2 iter: 20 15:54:06 -3.7 -618.89787 2 2 iter: 21 15:54:25 -3.8 -618.90223 2 2 iter: 22 15:54:44 -4.1 -618.89826 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.54382 Potential: +195.89821 External: +0.00000 XC: -548.91742 Entropy (-ST): -1.18326 Local: +16.25638 ------------------------- Free Energy: -619.48989 Zero Kelvin: -618.89826 Fermi Level: -4.65665 Total Charge: -0.000000 electrons Dipole Moment: [-72.0011036 -93.80667745 0.60453292] Forces in eV/Ang: 0 Ti -0.08675 0.18140 0.73429 1 Ti 0.00753 0.38643 -4.18137 2 O -0.01316 -0.15690 -1.17703 3 O 0.06982 -0.11170 3.71113 4 O -0.21151 -0.01151 -0.83692 5 O 0.20436 -0.01268 -0.82873 6 Ti -0.15057 0.01474 -0.00633 7 Ti -0.42800 -0.52695 4.83911 8 O 0.14663 0.21116 -2.42129 9 O 0.02264 0.05062 -0.06012 10 O -1.02927 0.29924 1.12795 11 O 1.06620 -0.62037 0.44031 12 Ti 0.08252 -0.15532 -0.86694 13 Ti -0.01128 -0.01103 -4.36767 14 O 0.00055 0.00521 -1.02137 15 O 0.00007 0.00922 3.97526 16 O -0.48742 0.00609 -0.81364 17 O 0.49966 0.01138 -0.82713 18 Ti 0.15194 0.03481 -0.04750 19 Ti 0.31328 -0.57988 4.78033 20 O -0.07642 0.25404 -2.35796 21 O 0.04629 0.16245 0.00265 22 O -1.08635 -0.24069 0.75829 23 O 0.93867 0.21764 1.06549 24 Ti 0.32763 0.18779 0.52457 25 Ti 0.00082 0.27087 -3.81013 26 O 0.01520 -0.00779 -1.22612 27 O -0.02496 -0.02490 3.45106 28 O -0.14835 -0.00500 -0.86644 29 O 0.14910 -0.00560 -0.85765 30 Ti -0.18138 0.00019 -0.13265 31 Ti -0.56691 -0.24743 4.12693 32 O 0.10870 -0.06517 -2.20965 33 O 0.01123 -0.01705 0.10045 34 O -1.22755 -0.14219 1.15707 35 O 1.85050 0.42234 -0.35480 36 Ti 0.09328 0.10418 -0.85572 37 Ti 0.00184 -0.00433 -4.37425 38 O -0.00056 -0.00431 -1.01808 39 O -0.00966 -0.01002 4.00510 40 O -0.49026 0.00266 -0.82990 41 O 0.49276 0.00791 -0.82876 42 Ti 0.16980 -0.00164 -0.13244 43 Ti 0.53623 -0.20208 4.35728 44 O -0.12008 0.02600 -2.39450 45 O 0.03485 0.14975 0.07792 46 O -1.90820 -0.09736 -0.00797 47 O 1.09030 -0.12724 1.06033 48 Ti -0.41719 -1.04108 0.65090 49 Ti -0.00228 -0.21203 -3.76931 50 O -0.01447 0.14676 -1.18424 51 O 0.09565 0.17761 3.63773 52 O -0.14616 0.00404 -0.86269 53 O 0.15627 0.00278 -0.86968 54 Ti -0.15514 -0.02531 -0.00410 55 Ti -0.69580 0.19764 4.47641 56 O 0.08894 -0.15968 -2.57166 57 O 0.03035 -0.01020 -0.04853 58 O -1.08302 0.01949 1.10006 59 O 1.71304 -0.45049 0.08360 60 Ti 0.02177 0.12603 -0.82937 61 Ti 0.00480 0.02059 -4.36142 62 O -0.00025 -0.00367 -1.02496 63 O -0.00295 -0.00541 3.95451 64 O -0.49364 -0.00069 -0.83403 65 O 0.49221 -0.01151 -0.82275 66 Ti 0.14442 -0.02576 -0.03228 67 Ti 0.56415 0.12326 3.98731 68 O -0.14517 -0.32888 -2.45293 69 O -0.01694 0.01232 -0.00740 70 O -1.62598 0.28235 0.19546 71 O 1.04058 0.02736 1.04291 72 Ti -0.28189 0.39605 -0.46328 73 Ti 0.00070 -0.44685 -4.15400 74 O 0.00824 0.02267 -1.08873 75 O 0.01119 -0.04429 3.95001 76 O -0.21701 0.01133 -0.83586 77 O 0.19638 0.00740 -0.83462 78 Ti -0.14251 0.00632 0.00717 79 Ti 0.14872 0.59411 4.76487 80 O 0.05674 0.00758 -2.98457 81 O 0.01506 -0.03327 0.03642 82 O -0.96189 -0.16275 1.02329 83 O 1.52492 0.82395 0.40863 84 Ti 0.03032 -0.07270 -0.82461 85 Ti -0.00930 -0.00809 -4.35532 86 O 0.00247 0.00468 -1.02005 87 O 0.00363 0.00780 3.98754 88 O -0.48684 -0.00071 -0.82200 89 O 0.49806 0.00346 -0.82069 90 Ti 0.14522 -0.01408 -0.05347 91 Ti 0.45964 0.27123 4.97748 92 O -0.01778 -0.03597 -2.85969 93 O 0.00491 0.00779 0.07098 94 O -1.37413 0.17292 0.76318 95 O 0.88493 -0.15466 1.03101 96 Pt -0.07038 0.09001 -0.04561 97 Pt -0.02966 -0.04019 -0.08757 98 Pt -0.01564 0.00652 0.03781 99 Pt -0.11647 0.17235 0.00739 100 Pt -0.05628 0.02883 0.05606 101 Pt -0.03377 0.01500 -0.03470 102 Pt -0.00664 -0.02409 0.06932 103 Pt 0.01269 0.04136 0.09221 104 Pt 0.03675 0.00599 -0.11518 105 Pt 0.05124 -0.03768 0.05972 106 Pt -0.00583 -0.06411 -0.06072 107 Pt 0.05482 -0.05647 0.04795 108 Pt 0.05753 -0.06927 -0.08669 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0710 0.0138 11.0244 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0099 0.0001 11.0358 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3666 2.9612 11.0368 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7937 2.9577 11.0312 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2065 5.9363 10.9936 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9251 5.9146 11.0374 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3344 8.9186 10.9291 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8821 8.9091 10.9274 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6260 0.5273 12.3454 97 Pt -2.3334 4.3419 12.2241 98 Pt -2.1678 2.5334 14.0928 99 Pt -0.9015 6.0455 13.4459 100 Pt 1.1697 0.3567 12.0337 101 Pt 0.0488 0.8006 14.3347 102 Pt 2.2239 1.8276 15.3506 103 Pt 1.1977 6.3847 11.8529 104 Pt 2.6734 2.5528 12.9510 105 Pt -0.1697 2.7342 12.2100 106 Pt -2.0193 4.7039 15.4737 107 Pt 0.1174 3.2664 15.5823 108 Pt 1.1116 4.5209 13.5440 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:55:49 -665.91400 10 18 iter: 2 15:56:12 -1.4 -629.69569 12 20 iter: 3 15:56:32 -1.9 -626.58613 3 4 iter: 4 15:56:53 -2.0 -621.42929 5 9 iter: 5 15:57:13 -2.3 -620.19618 4 6 iter: 6 15:57:32 -2.3 -619.89189 3 3 iter: 7 15:57:51 -2.5 -619.19881 3 3 iter: 8 15:58:10 -2.5 -619.25446 2 3 iter: 9 15:58:29 -2.7 -619.05725 3 3 iter: 10 15:58:49 -2.7 -619.02135 3 3 iter: 11 15:59:08 -2.9 -618.98195 3 3 iter: 12 15:59:27 -2.9 -618.93624 3 3 iter: 13 15:59:46 -3.0 -618.93510 3 3 iter: 14 16:00:05 -3.1 -618.91514 3 3 iter: 15 16:00:24 -3.4 -618.91337 2 2 iter: 16 16:00:43 -3.5 -618.91611 2 2 iter: 17 16:01:02 -3.6 -618.91137 2 2 iter: 18 16:01:21 -3.7 -618.91312 2 2 iter: 19 16:01:40 -3.8 -618.91188 2 2 iter: 20 16:01:59 -3.9 -618.91021 2 2 iter: 21 16:02:18 -4.1 -618.91127 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.56070 Potential: +195.92710 External: +0.00000 XC: -548.92955 Entropy (-ST): -1.17630 Local: +16.24003 ------------------------- Free Energy: -619.49942 Zero Kelvin: -618.91127 Fermi Level: -4.65501 Total Charge: -0.000000 electrons Dipole Moment: [-72.74248067 -93.44878879 0.6103342 ] Forces in eV/Ang: 0 Ti -0.06711 0.18122 0.70076 1 Ti 0.01033 0.39325 -4.18066 2 O -0.01403 -0.15846 -1.17844 3 O 0.06866 -0.11275 3.69938 4 O -0.21084 -0.01361 -0.83692 5 O 0.20212 -0.01489 -0.82716 6 Ti -0.15404 0.01641 -0.00105 7 Ti -0.45041 -0.50888 4.86787 8 O 0.15252 0.20615 -2.43787 9 O -0.00535 0.01956 -0.00386 10 O -1.02697 0.30901 1.13288 11 O 1.05452 -0.63729 0.43765 12 Ti 0.06711 -0.15223 -0.86818 13 Ti -0.01389 -0.00951 -4.37053 14 O 0.00072 0.00427 -1.02111 15 O 0.00094 0.00857 3.97455 16 O -0.48880 0.00447 -0.81163 17 O 0.50301 0.00945 -0.82737 18 Ti 0.15595 0.03838 -0.06796 19 Ti 0.33257 -0.55408 4.88307 20 O -0.07978 0.25566 -2.34254 21 O -0.00111 0.02848 -0.06969 22 O -1.11393 -0.22607 0.77292 23 O 0.95634 0.22081 1.07069 24 Ti 0.33873 0.16392 0.50978 25 Ti 0.00308 0.27050 -3.81011 26 O 0.01538 -0.00535 -1.22784 27 O -0.02705 -0.02155 3.45262 28 O -0.14717 -0.00402 -0.86670 29 O 0.14744 -0.00648 -0.85673 30 Ti -0.18754 -0.00118 -0.12736 31 Ti -0.57971 -0.23003 4.12917 32 O 0.10733 -0.05501 -2.20550 33 O 0.00518 -0.00233 0.04652 34 O -1.22198 -0.14979 1.16133 35 O 1.82878 0.44997 -0.36448 36 Ti 0.08414 0.11216 -0.85221 37 Ti -0.00008 -0.00360 -4.37599 38 O -0.00041 -0.00362 -1.01809 39 O -0.00934 -0.00987 4.00184 40 O -0.49267 0.00131 -0.82897 41 O 0.49621 0.00865 -0.82935 42 Ti 0.17463 0.00079 -0.13496 43 Ti 0.55005 -0.08871 4.39438 44 O -0.12492 0.02807 -2.38032 45 O -0.00798 0.04081 0.01536 46 O -1.90837 -0.10932 -0.00398 47 O 1.11145 -0.11311 1.07181 48 Ti -0.40298 -1.03939 0.66409 49 Ti -0.00181 -0.21973 -3.78026 50 O -0.01478 0.14909 -1.18475 51 O 0.09631 0.18046 3.64641 52 O -0.14506 0.00628 -0.86266 53 O 0.15539 0.00451 -0.86901 54 Ti -0.16159 -0.02752 -0.00587 55 Ti -0.69119 0.15526 4.48987 56 O 0.08856 -0.15745 -2.57927 57 O 0.01667 0.00231 -0.00832 58 O -1.07878 0.01812 1.09754 59 O 1.70912 -0.43714 0.09985 60 Ti 0.01987 0.12181 -0.82406 61 Ti 0.00479 0.01972 -4.36291 62 O -0.00027 -0.00266 -1.02527 63 O -0.00282 -0.00469 3.95111 64 O -0.49698 0.00096 -0.83424 65 O 0.49517 -0.01061 -0.82265 66 Ti 0.15059 -0.02898 -0.02705 67 Ti 0.55230 0.13371 3.93015 68 O -0.14529 -0.31746 -2.46319 69 O -0.01798 0.01480 0.02519 70 O -1.61742 0.30116 0.18327 71 O 1.04253 0.02362 1.04338 72 Ti -0.26741 0.40408 -0.46638 73 Ti 0.00211 -0.44691 -4.16484 74 O 0.00820 0.02068 -1.08875 75 O 0.00929 -0.04441 3.95297 76 O -0.21655 0.01076 -0.83534 77 O 0.19539 0.00956 -0.83345 78 Ti -0.14767 0.00812 0.00462 79 Ti 0.15443 0.61916 4.77524 80 O 0.05540 0.00094 -2.97811 81 O -0.00177 -0.03643 0.00366 82 O -0.95704 -0.16146 1.01969 83 O 1.52841 0.83492 0.40786 84 Ti 0.02119 -0.08287 -0.82098 85 Ti -0.01015 -0.00971 -4.35791 86 O 0.00268 0.00404 -1.01994 87 O 0.00418 0.00789 3.98595 88 O -0.48957 0.00215 -0.82129 89 O 0.50115 0.00360 -0.82012 90 Ti 0.14943 -0.01454 -0.06957 91 Ti 0.45664 0.31716 4.98687 92 O -0.01892 -0.02444 -2.83606 93 O -0.00163 0.01847 -0.00611 94 O -1.37467 0.16974 0.76477 95 O 0.88979 -0.14587 1.03130 96 Pt -0.03054 0.04188 0.01699 97 Pt -0.01071 -0.00716 -0.00309 98 Pt 0.00997 -0.02321 0.00290 99 Pt -0.03893 0.05607 0.01227 100 Pt -0.00621 0.01461 0.02535 101 Pt -0.03666 -0.03433 -0.00637 102 Pt 0.00299 -0.02267 0.02117 103 Pt 0.00852 0.02295 0.01808 104 Pt 0.00274 0.02050 -0.05404 105 Pt 0.04544 -0.01117 0.03407 106 Pt -0.00583 -0.03102 -0.02029 107 Pt 0.02459 -0.00934 0.02594 108 Pt 0.01915 -0.00718 -0.00424 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9011 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3508 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:03:19 -618.89983 3 4 iter: 2 16:03:38 -3.5 -618.91540 2 2 iter: 3 16:03:57 -3.7 -618.91198 2 1 iter: 4 16:04:16 -3.9 -618.90855 2 2 iter: 5 16:04:35 -4.1 -618.91517 2 1 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.05912 Potential: +195.48294 External: +0.00000 XC: -548.97919 Entropy (-ST): -1.17114 Local: +16.22577 ------------------------- Free Energy: -619.50075 Zero Kelvin: -618.91517 Fermi Level: -4.65301 Total Charge: -0.000000 electrons Dipole Moment: [-72.7743654 -93.42037273 0.62042582] Forces in eV/Ang: 0 Ti -0.06197 0.18069 0.69773 1 Ti 0.00972 0.39400 -4.17742 2 O -0.01405 -0.15815 -1.17632 3 O 0.06835 -0.11213 3.69988 4 O -0.20926 -0.01329 -0.83744 5 O 0.20080 -0.01416 -0.82789 6 Ti -0.14761 0.01597 0.00120 7 Ti -0.45311 -0.50923 4.86997 8 O 0.15311 0.20626 -2.43950 9 O 0.01008 0.01905 -0.00641 10 O -1.02623 0.31026 1.13368 11 O 1.05514 -0.63870 0.43736 12 Ti 0.06349 -0.15121 -0.87326 13 Ti -0.01308 -0.00969 -4.36587 14 O 0.00071 0.00427 -1.02108 15 O 0.00069 0.00855 3.97486 16 O -0.48777 0.00511 -0.81212 17 O 0.50182 0.00973 -0.82758 18 Ti 0.14933 0.03814 -0.06109 19 Ti 0.33561 -0.56391 4.88331 20 O -0.08008 0.25602 -2.34994 21 O -0.01852 0.02696 -0.01992 22 O -1.11202 -0.22591 0.77361 23 O 0.95278 0.22062 1.07053 24 Ti 0.33591 0.16195 0.50892 25 Ti 0.00257 0.26803 -3.80502 26 O 0.01537 -0.00469 -1.22495 27 O -0.02703 -0.02072 3.45507 28 O -0.14583 -0.00414 -0.86731 29 O 0.14625 -0.00661 -0.85759 30 Ti -0.18044 -0.00124 -0.12530 31 Ti -0.57980 -0.22853 4.12783 32 O 0.10681 -0.05499 -2.20564 33 O 0.00327 -0.00360 0.04661 34 O -1.22151 -0.15072 1.16202 35 O 1.82910 0.45216 -0.36379 36 Ti 0.08579 0.11369 -0.85534 37 Ti 0.00086 -0.00348 -4.37111 38 O -0.00043 -0.00405 -1.01824 39 O -0.00950 -0.01000 4.00120 40 O -0.49153 0.00117 -0.82962 41 O 0.49508 0.00852 -0.82961 42 Ti 0.16741 -0.00099 -0.12743 43 Ti 0.55238 -0.06673 4.38814 44 O -0.12523 0.02710 -2.37911 45 O -0.00666 0.04432 0.01311 46 O -1.90523 -0.10909 0.00067 47 O 1.10762 -0.11117 1.07235 48 Ti -0.40239 -1.03841 0.66185 49 Ti -0.00189 -0.22018 -3.77358 50 O -0.01477 0.14852 -1.18124 51 O 0.09619 0.17994 3.64923 52 O -0.14425 0.00611 -0.86327 53 O 0.15470 0.00434 -0.86985 54 Ti -0.15420 -0.02683 -0.00409 55 Ti -0.69151 0.15352 4.48985 56 O 0.08857 -0.15763 -2.58023 57 O 0.01756 0.00251 -0.00695 58 O -1.07811 0.01730 1.09777 59 O 1.70972 -0.43699 0.10128 60 Ti 0.02080 0.12157 -0.82628 61 Ti 0.00494 0.02024 -4.35737 62 O -0.00030 -0.00277 -1.02514 63 O -0.00280 -0.00476 3.95029 64 O -0.49586 0.00073 -0.83476 65 O 0.49403 -0.01089 -0.82287 66 Ti 0.14330 -0.02800 -0.02549 67 Ti 0.55127 0.12943 3.92272 68 O -0.14514 -0.31600 -2.46561 69 O -0.01703 0.01792 0.02720 70 O -1.61650 0.30211 0.18434 71 O 1.04089 0.02318 1.04369 72 Ti -0.26827 0.40479 -0.46936 73 Ti 0.00192 -0.44467 -4.15990 74 O 0.00819 0.02016 -1.08671 75 O 0.00939 -0.04496 3.95376 76 O -0.21539 0.01095 -0.83581 77 O 0.19450 0.00933 -0.83415 78 Ti -0.14096 0.00823 0.00621 79 Ti 0.15434 0.62126 4.77580 80 O 0.05511 0.00123 -2.97830 81 O -0.00358 -0.03588 0.00331 82 O -0.95613 -0.16081 1.01981 83 O 1.52888 0.83488 0.40961 84 Ti 0.02240 -0.08491 -0.82396 85 Ti -0.00988 -0.01009 -4.35249 86 O 0.00267 0.00451 -1.02010 87 O 0.00405 0.00807 3.98520 88 O -0.48846 0.00183 -0.82172 89 O 0.49987 0.00366 -0.82031 90 Ti 0.14266 -0.01316 -0.06427 91 Ti 0.45713 0.32777 4.98650 92 O -0.01912 -0.02119 -2.83393 93 O -0.00213 0.01739 -0.00870 94 O -1.37426 0.16907 0.76558 95 O 0.88817 -0.14526 1.03163 96 Pt -0.00150 0.03292 -0.02261 97 Pt -0.00605 -0.02136 -0.00697 98 Pt -0.00830 0.00160 -0.00739 99 Pt -0.03607 0.04981 0.00643 100 Pt -0.00549 0.01489 -0.00242 101 Pt 0.00286 -0.00161 0.00509 102 Pt 0.00488 -0.01699 -0.00930 103 Pt 0.00386 0.02344 0.00265 104 Pt 0.00022 0.01412 -0.04945 105 Pt 0.03671 0.00506 0.00411 106 Pt -0.00356 -0.03702 -0.03742 107 Pt 0.02102 -0.01134 -0.00821 108 Pt 0.01072 -0.01209 -0.00478 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0757 0.0145 11.0249 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0066 0.0008 11.0344 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3656 2.9622 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7948 2.9606 11.0317 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2077 5.9368 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9229 5.9159 11.0397 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3335 8.9162 10.9291 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8818 8.9106 10.9266 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6233 0.5289 12.3377 97 Pt -2.3349 4.3456 12.2261 98 Pt -2.1712 2.5293 14.0874 99 Pt -0.9031 6.0515 13.4468 100 Pt 1.1725 0.3581 12.0316 101 Pt 0.0482 0.7980 14.3309 102 Pt 2.2205 1.8272 15.3460 103 Pt 1.1971 6.3895 11.8508 104 Pt 2.6724 2.5545 12.9480 105 Pt -0.1677 2.7367 12.2095 106 Pt -2.0261 4.6987 15.4648 107 Pt 0.1144 3.2665 15.5749 108 Pt 1.1102 4.5247 13.5425 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:05:37 -618.84360 3 5 iter: 2 16:05:56 -2.8 -619.03213 3 3 iter: 3 16:06:15 -3.0 -618.95665 3 2 iter: 4 16:06:34 -3.4 -618.91466 3 2 iter: 5 16:06:53 -3.8 -618.90976 2 1 iter: 6 16:07:12 -3.9 -618.90415 2 2 iter: 7 16:07:31 -3.9 -618.90790 2 1 iter: 8 16:07:50 -4.1 -618.91756 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.92970 Potential: +195.37955 External: +0.00000 XC: -549.00880 Entropy (-ST): -1.16321 Local: +16.22299 ------------------------- Free Energy: -619.49917 Zero Kelvin: -618.91756 Fermi Level: -4.65571 Total Charge: 0.000000 electrons Dipole Moment: [-72.68079782 -93.58769634 0.62281971] Forces in eV/Ang: 0 Ti -0.06576 0.17638 0.69694 1 Ti 0.00962 0.39237 -4.17836 2 O -0.01398 -0.15788 -1.17670 3 O 0.06893 -0.11174 3.70565 4 O -0.20971 -0.01238 -0.83709 5 O 0.20129 -0.01387 -0.82763 6 Ti -0.14789 0.01521 -0.00470 7 Ti -0.44922 -0.53037 4.88076 8 O 0.15053 0.20663 -2.43391 9 O -0.01926 0.01256 -0.00982 10 O -1.02988 0.30673 1.13421 11 O 1.06237 -0.63172 0.44341 12 Ti 0.06506 -0.15222 -0.87515 13 Ti -0.01290 -0.01016 -4.36666 14 O 0.00073 0.00456 -1.02134 15 O 0.00059 0.00876 3.97768 16 O -0.48758 0.00533 -0.81184 17 O 0.50153 0.01064 -0.82718 18 Ti 0.14927 0.03757 -0.06201 19 Ti 0.33080 -0.56310 4.84318 20 O -0.07863 0.25635 -2.34914 21 O 0.00660 0.02464 -0.01678 22 O -1.11167 -0.22090 0.77678 23 O 0.94936 0.22090 1.06811 24 Ti 0.33336 0.17327 0.50403 25 Ti 0.00246 0.26888 -3.80602 26 O 0.01533 -0.00532 -1.22531 27 O -0.02669 -0.02159 3.45714 28 O -0.14635 -0.00464 -0.86695 29 O 0.14660 -0.00613 -0.85732 30 Ti -0.18051 0.00005 -0.12554 31 Ti -0.57383 -0.22017 4.12037 32 O 0.10833 -0.05745 -2.20144 33 O 0.01379 -0.00228 0.03377 34 O -1.22307 -0.14662 1.16144 35 O 1.83607 0.44629 -0.36289 36 Ti 0.08512 0.11494 -0.85824 37 Ti 0.00104 -0.00366 -4.37210 38 O -0.00035 -0.00412 -1.01846 39 O -0.00942 -0.01005 4.00387 40 O -0.49134 0.00176 -0.82946 41 O 0.49492 0.00815 -0.82916 42 Ti 0.16723 -0.00127 -0.13043 43 Ti 0.54630 -0.04273 4.38112 44 O -0.12639 0.02430 -2.37424 45 O -0.00984 0.02272 0.01176 46 O -1.90743 -0.10870 -0.00483 47 O 1.10845 -0.10809 1.07253 48 Ti -0.40727 -1.04743 0.65709 49 Ti -0.00122 -0.21893 -3.77273 50 O -0.01477 0.14839 -1.18180 51 O 0.09625 0.18074 3.64965 52 O -0.14506 0.00494 -0.86345 53 O 0.15471 0.00394 -0.86964 54 Ti -0.15415 -0.02658 -0.00045 55 Ti -0.69184 0.16356 4.46826 56 O 0.08774 -0.16020 -2.58287 57 O 0.01224 -0.00393 0.01312 58 O -1.07673 0.01538 1.09839 59 O 1.70915 -0.43518 0.10266 60 Ti 0.01830 0.12218 -0.82877 61 Ti 0.00410 0.02057 -4.35811 62 O -0.00018 -0.00304 -1.02537 63 O -0.00256 -0.00494 3.95287 64 O -0.49544 0.00060 -0.83447 65 O 0.49442 -0.01172 -0.82312 66 Ti 0.14339 -0.02703 -0.02693 67 Ti 0.55651 0.15571 3.94011 68 O -0.14427 -0.31138 -2.45768 69 O -0.00423 0.00057 0.00109 70 O -1.61809 0.30392 0.18557 71 O 1.03896 0.02328 1.04294 72 Ti -0.27062 0.40189 -0.46854 73 Ti 0.00236 -0.44540 -4.15916 74 O 0.00813 0.02109 -1.08722 75 O 0.00968 -0.04480 3.95568 76 O -0.21614 0.01151 -0.83587 77 O 0.19459 0.00897 -0.83406 78 Ti -0.14095 0.00699 0.00611 79 Ti 0.15973 0.61109 4.74549 80 O 0.05648 0.00509 -2.97596 81 O 0.00291 -0.00454 0.00158 82 O -0.95214 -0.15972 1.01841 83 O 1.52831 0.83948 0.40721 84 Ti 0.02209 -0.08634 -0.82592 85 Ti -0.01037 -0.00987 -4.35296 86 O 0.00271 0.00466 -1.02034 87 O 0.00411 0.00817 3.98746 88 O -0.48817 0.00132 -0.82167 89 O 0.50012 0.00409 -0.82045 90 Ti 0.14246 -0.01317 -0.06459 91 Ti 0.45401 0.31426 4.98904 92 O -0.01854 -0.02093 -2.83529 93 O 0.00076 0.00412 0.00672 94 O -1.38024 0.17048 0.76657 95 O 0.88945 -0.14476 1.03134 96 Pt -0.01122 0.02517 -0.00060 97 Pt 0.00475 -0.02386 -0.03161 98 Pt 0.00903 -0.04321 -0.02494 99 Pt -0.00681 0.03764 -0.01151 100 Pt -0.01061 0.00062 0.00316 101 Pt -0.01881 -0.00741 -0.00452 102 Pt 0.01108 -0.01521 0.01414 103 Pt 0.00109 0.00673 0.03392 104 Pt -0.00712 0.02630 -0.03326 105 Pt 0.01573 0.00369 0.01315 106 Pt -0.00014 -0.00584 -0.01039 107 Pt -0.00010 -0.02257 0.02821 108 Pt 0.02490 0.02430 -0.03175 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0706 0.0141 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0094 0.0008 11.0358 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3666 2.9613 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7943 2.9587 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2068 5.9364 10.9933 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9248 5.9150 11.0376 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3345 8.9184 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9094 10.9275 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6277 0.5298 12.3455 97 Pt -2.3329 4.3432 12.2240 98 Pt -2.1681 2.5354 14.0936 99 Pt -0.9014 6.0470 13.4464 100 Pt 1.1687 0.3575 12.0334 101 Pt 0.0480 0.8019 14.3344 102 Pt 2.2241 1.8263 15.3502 103 Pt 1.1978 6.3857 11.8529 104 Pt 2.6737 2.5525 12.9507 105 Pt -0.1701 2.7349 12.2099 106 Pt -2.0176 4.7047 15.4745 107 Pt 0.1192 3.2670 15.5822 108 Pt 1.1118 4.5211 13.5430 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:08:51 -618.95636 3 5 iter: 2 16:09:11 -2.4 -619.57754 4 6 iter: 3 16:09:30 -2.6 -619.16877 3 3 iter: 4 16:09:50 -2.8 -618.97146 3 3 iter: 5 16:10:09 -3.3 -618.94841 2 1 iter: 6 16:10:28 -3.5 -618.90884 3 2 iter: 7 16:10:46 -4.0 -618.90977 2 1 iter: 8 16:11:05 -4.1 -618.91467 2 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.98993 Potential: +195.41429 External: +0.00000 XC: -548.98505 Entropy (-ST): -1.16375 Local: +16.22790 ------------------------- Free Energy: -619.49655 Zero Kelvin: -618.91467 Fermi Level: -4.66106 Total Charge: -0.000000 electrons Dipole Moment: [-72.76803171 -93.44840779 0.61603579] Forces in eV/Ang: 0 Ti -0.06551 0.17889 0.69348 1 Ti 0.00998 0.39272 -4.17607 2 O -0.01390 -0.15794 -1.17599 3 O 0.06841 -0.11213 3.69798 4 O -0.21147 -0.01302 -0.83721 5 O 0.20274 -0.01412 -0.82763 6 Ti -0.15117 0.01599 -0.00041 7 Ti -0.44808 -0.51013 4.86608 8 O 0.15322 0.20644 -2.43884 9 O 0.01165 0.01232 -0.00019 10 O -1.02761 0.30993 1.13373 11 O 1.05611 -0.63843 0.43643 12 Ti 0.06613 -0.15235 -0.87329 13 Ti -0.01346 -0.01049 -4.36688 14 O 0.00077 0.00442 -1.02032 15 O 0.00073 0.00868 3.97601 16 O -0.48832 0.00523 -0.81198 17 O 0.50242 0.01019 -0.82745 18 Ti 0.15323 0.03837 -0.06220 19 Ti 0.33127 -0.56262 4.88004 20 O -0.07968 0.25390 -2.34875 21 O -0.01712 0.02162 -0.00843 22 O -1.11177 -0.22611 0.77114 23 O 0.95206 0.22088 1.07036 24 Ti 0.33491 0.16371 0.50412 25 Ti 0.00286 0.26946 -3.80428 26 O 0.01542 -0.00501 -1.22499 27 O -0.02695 -0.02106 3.45355 28 O -0.14804 -0.00456 -0.86705 29 O 0.14814 -0.00676 -0.85730 30 Ti -0.18397 -0.00010 -0.12644 31 Ti -0.57443 -0.22961 4.12387 32 O 0.10552 -0.05574 -2.20281 33 O 0.01527 -0.00455 0.01296 34 O -1.22219 -0.15014 1.16213 35 O 1.82912 0.45315 -0.36667 36 Ti 0.08652 0.11295 -0.85673 37 Ti 0.00038 -0.00300 -4.37232 38 O -0.00037 -0.00419 -1.01745 39 O -0.00944 -0.01002 4.00241 40 O -0.49215 0.00113 -0.82954 41 O 0.49575 0.00817 -0.82947 42 Ti 0.17115 0.00060 -0.13097 43 Ti 0.54719 -0.07344 4.38513 44 O -0.12367 0.02570 -2.37815 45 O -0.00180 0.02103 0.00819 46 O -1.90333 -0.10625 -0.00190 47 O 1.10795 -0.11114 1.07251 48 Ti -0.40511 -1.04008 0.65801 49 Ti -0.00168 -0.21980 -3.77342 50 O -0.01475 0.14859 -1.18176 51 O 0.09596 0.18006 3.64690 52 O -0.14637 0.00546 -0.86309 53 O 0.15630 0.00380 -0.86958 54 Ti -0.15795 -0.02700 -0.00398 55 Ti -0.68954 0.15517 4.48496 56 O 0.08882 -0.15663 -2.57976 57 O 0.00150 -0.00094 0.01643 58 O -1.07849 0.01727 1.09804 59 O 1.70887 -0.43615 0.10024 60 Ti 0.02029 0.12216 -0.82691 61 Ti 0.00474 0.02025 -4.35873 62 O -0.00024 -0.00280 -1.02453 63 O -0.00269 -0.00475 3.95150 64 O -0.49639 0.00042 -0.83458 65 O 0.49478 -0.01128 -0.82286 66 Ti 0.14719 -0.02784 -0.02582 67 Ti 0.54911 0.13182 3.92349 68 O -0.14528 -0.31818 -2.46244 69 O -0.03248 0.01548 -0.00139 70 O -1.61748 0.30183 0.18581 71 O 1.04105 0.02293 1.04354 72 Ti -0.26973 0.40382 -0.46842 73 Ti 0.00221 -0.44541 -4.15892 74 O 0.00822 0.02070 -1.08658 75 O 0.00934 -0.04444 3.95195 76 O -0.21757 0.01117 -0.83561 77 O 0.19623 0.00955 -0.83389 78 Ti -0.14431 0.00740 0.00552 79 Ti 0.15745 0.62184 4.77271 80 O 0.05384 0.00163 -2.97653 81 O -0.00149 -0.00733 0.00048 82 O -0.95511 -0.16128 1.01995 83 O 1.52700 0.83637 0.39654 84 Ti 0.02297 -0.08423 -0.82499 85 Ti -0.01007 -0.00997 -4.35365 86 O 0.00272 0.00474 -1.01933 87 O 0.00411 0.00826 3.98611 88 O -0.48900 0.00214 -0.82163 89 O 0.50058 0.00397 -0.82031 90 Ti 0.14629 -0.01438 -0.06684 91 Ti 0.45528 0.32068 4.98286 92 O -0.01808 -0.02117 -2.83387 93 O -0.00272 0.00098 -0.00248 94 O -1.37530 0.16945 0.76456 95 O 0.88880 -0.14545 1.03177 96 Pt -0.01588 0.01503 -0.00734 97 Pt 0.00013 -0.00968 -0.01396 98 Pt 0.01496 -0.00984 0.00154 99 Pt -0.02851 0.04304 0.01819 100 Pt -0.00059 0.01342 0.00635 101 Pt -0.00185 -0.00752 0.00035 102 Pt 0.01068 -0.01460 0.00419 103 Pt 0.00710 0.01633 0.01882 104 Pt -0.00337 0.01427 -0.03656 105 Pt 0.03145 -0.00739 0.01462 106 Pt 0.00151 -0.01003 -0.01298 107 Pt 0.02030 -0.00733 0.02182 108 Pt 0.02037 0.00516 -0.00492 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9012 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3507 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:12:06 -618.90030 3 4 iter: 2 16:12:26 -2.4 -619.40534 4 5 iter: 3 16:12:45 -2.6 -619.08590 3 3 iter: 4 16:13:05 -2.9 -618.93600 3 3 iter: 5 16:13:23 -3.7 -618.92484 2 1 iter: 6 16:13:42 -3.9 -618.91297 2 1 iter: 7 16:14:01 -4.5 -618.90675 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.90756 Potential: +195.34366 External: +0.00000 XC: -548.97644 Entropy (-ST): -1.18216 Local: +16.22466 ------------------------- Free Energy: -619.49783 Zero Kelvin: -618.90675 Fermi Level: -4.65888 Total Charge: -0.000000 electrons Dipole Moment: [-72.77767361 -93.41604946 0.59872746] Forces in eV/Ang: 0 Ti -0.06305 0.18153 0.70001 1 Ti 0.00984 0.39392 -4.17689 2 O -0.01408 -0.15842 -1.17597 3 O 0.06843 -0.11248 3.69696 4 O -0.20963 -0.01342 -0.83701 5 O 0.20097 -0.01449 -0.82743 6 Ti -0.15095 0.01664 -0.00059 7 Ti -0.45362 -0.50933 4.87061 8 O 0.15330 0.20574 -2.44008 9 O 0.00003 0.01602 -0.00103 10 O -1.02708 0.30987 1.13334 11 O 1.05606 -0.63869 0.43759 12 Ti 0.06410 -0.15127 -0.87137 13 Ti -0.01332 -0.00978 -4.36800 14 O 0.00069 0.00409 -1.02075 15 O 0.00073 0.00845 3.97392 16 O -0.48826 0.00480 -0.81177 17 O 0.50234 0.00957 -0.82729 18 Ti 0.15274 0.03874 -0.06347 19 Ti 0.33581 -0.56240 4.88554 20 O -0.08049 0.25502 -2.34919 21 O -0.01975 0.01704 -0.02892 22 O -1.11350 -0.22543 0.77434 23 O 0.95406 0.22053 1.07038 24 Ti 0.33648 0.16127 0.50995 25 Ti 0.00267 0.26917 -3.80469 26 O 0.01536 -0.00496 -1.22483 27 O -0.02700 -0.02103 3.45130 28 O -0.14603 -0.00449 -0.86681 29 O 0.14632 -0.00679 -0.85705 30 Ti -0.18403 -0.00105 -0.12682 31 Ti -0.58141 -0.22816 4.13052 32 O 0.10754 -0.05506 -2.20624 33 O 0.00620 -0.00298 0.04397 34 O -1.22196 -0.15069 1.16163 35 O 1.82960 0.45179 -0.36414 36 Ti 0.08571 0.11298 -0.85373 37 Ti 0.00060 -0.00323 -4.37326 38 O -0.00045 -0.00408 -1.01787 39 O -0.00949 -0.01005 4.00027 40 O -0.49198 0.00102 -0.82926 41 O 0.49552 0.00822 -0.82928 42 Ti 0.17081 -0.00041 -0.13063 43 Ti 0.55297 -0.07156 4.39072 44 O -0.12536 0.02749 -2.37987 45 O -0.00877 0.03571 0.01299 46 O -1.90638 -0.11006 -0.00081 47 O 1.10854 -0.11167 1.07204 48 Ti -0.40249 -1.03913 0.66393 49 Ti -0.00186 -0.22035 -3.77418 50 O -0.01479 0.14890 -1.18133 51 O 0.09628 0.18032 3.64612 52 O -0.14439 0.00620 -0.86278 53 O 0.15461 0.00439 -0.86930 54 Ti -0.15794 -0.02769 -0.00558 55 Ti -0.69230 0.15319 4.49159 56 O 0.08884 -0.15734 -2.58047 57 O 0.01839 0.00249 -0.00623 58 O -1.07848 0.01763 1.09743 59 O 1.71029 -0.43635 0.10090 60 Ti 0.02026 0.12111 -0.82486 61 Ti 0.00483 0.02009 -4.35967 62 O -0.00031 -0.00264 -1.02492 63 O -0.00279 -0.00468 3.94965 64 O -0.49630 0.00085 -0.83438 65 O 0.49454 -0.01078 -0.82257 66 Ti 0.14688 -0.02875 -0.02661 67 Ti 0.55184 0.12865 3.92592 68 O -0.14566 -0.31643 -2.46544 69 O -0.01900 0.01681 0.02613 70 O -1.61718 0.30257 0.18267 71 O 1.04145 0.02339 1.04338 72 Ti -0.26851 0.40525 -0.46615 73 Ti 0.00198 -0.44577 -4.16023 74 O 0.00818 0.02039 -1.08629 75 O 0.00931 -0.04471 3.95143 76 O -0.21570 0.01119 -0.83539 77 O 0.19457 0.00964 -0.83367 78 Ti -0.14440 0.00788 0.00477 79 Ti 0.15402 0.62075 4.77796 80 O 0.05551 0.00108 -2.97866 81 O -0.00266 -0.03485 0.00243 82 O -0.95675 -0.16075 1.01959 83 O 1.53003 0.83518 0.40798 84 Ti 0.02224 -0.08457 -0.82251 85 Ti -0.01000 -0.01020 -4.35483 86 O 0.00265 0.00446 -1.01978 87 O 0.00406 0.00808 3.98465 88 O -0.48894 0.00214 -0.82134 89 O 0.50046 0.00393 -0.82000 90 Ti 0.14605 -0.01371 -0.06728 91 Ti 0.45774 0.32480 4.98740 92 O -0.01926 -0.02243 -2.83448 93 O -0.00192 0.01579 -0.01026 94 O -1.37533 0.16937 0.76504 95 O 0.88915 -0.14502 1.03143 96 Pt -0.00234 0.04179 0.00688 97 Pt -0.01060 -0.01209 0.00780 98 Pt -0.01248 -0.00837 -0.00456 99 Pt -0.03934 0.04401 0.00527 100 Pt -0.00163 0.01506 0.00744 101 Pt -0.01530 -0.01962 0.00973 102 Pt 0.00413 -0.00731 0.00466 103 Pt 0.00847 0.02390 0.00538 104 Pt -0.00650 0.02078 -0.04920 105 Pt 0.04508 -0.00373 0.02448 106 Pt -0.00491 -0.04513 -0.03591 107 Pt 0.02542 -0.00547 -0.00493 108 Pt 0.00683 -0.01830 0.00213 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9011 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3508 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:15:02 -619.06105 3 3 iter: 2 16:15:21 -2.9 -618.88234 3 3 iter: 3 16:15:40 -3.3 -618.90200 3 2 iter: 4 16:15:59 -4.1 -618.90746 2 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.38429 Potential: +195.79083 External: +0.00000 XC: -548.95156 Entropy (-ST): -1.17341 Local: +16.22426 ------------------------- Free Energy: -619.49417 Zero Kelvin: -618.90746 Fermi Level: -4.65783 Total Charge: -0.000000 electrons Dipole Moment: [-72.77756662 -93.42335136 0.61445387] Forces in eV/Ang: 0 Ti -0.06427 0.17999 0.70171 1 Ti 0.01041 0.39270 -4.17891 2 O -0.01411 -0.15765 -1.17709 3 O 0.06849 -0.11207 3.69709 4 O -0.21197 -0.01291 -0.83709 5 O 0.20300 -0.01390 -0.82749 6 Ti -0.14963 0.01529 -0.00050 7 Ti -0.45142 -0.51112 4.87111 8 O 0.15270 0.20688 -2.43919 9 O -0.00032 0.01736 -0.00213 10 O -1.02747 0.31047 1.13326 11 O 1.05370 -0.63866 0.43744 12 Ti 0.06537 -0.15287 -0.86980 13 Ti -0.01385 -0.01063 -4.36800 14 O 0.00079 0.00472 -1.02064 15 O 0.00082 0.00889 3.97334 16 O -0.48823 0.00541 -0.81187 17 O 0.50278 0.01014 -0.82738 18 Ti 0.15166 0.03761 -0.06337 19 Ti 0.33425 -0.56307 4.88766 20 O -0.07992 0.25616 -2.34901 21 O -0.01974 0.01805 -0.03312 22 O -1.11093 -0.22521 0.77415 23 O 0.95386 0.22116 1.07004 24 Ti 0.33609 0.16043 0.51230 25 Ti 0.00306 0.26826 -3.80767 26 O 0.01534 -0.00505 -1.22575 27 O -0.02707 -0.02098 3.45133 28 O -0.14857 -0.00398 -0.86691 29 O 0.14863 -0.00664 -0.85717 30 Ti -0.18269 -0.00067 -0.12706 31 Ti -0.57962 -0.22858 4.12986 32 O 0.10702 -0.05507 -2.20497 33 O 0.00410 -0.00227 0.04286 34 O -1.22313 -0.15019 1.16166 35 O 1.82814 0.45283 -0.36543 36 Ti 0.08658 0.11254 -0.85269 37 Ti 0.00008 -0.00344 -4.37363 38 O -0.00038 -0.00423 -1.01768 39 O -0.00944 -0.01012 4.00011 40 O -0.49221 0.00119 -0.82934 41 O 0.49613 0.00872 -0.82937 42 Ti 0.16975 0.00077 -0.13142 43 Ti 0.55086 -0.07305 4.39274 44 O -0.12477 0.02782 -2.37867 45 O -0.00781 0.03678 0.01327 46 O -1.90468 -0.10971 -0.00120 47 O 1.10929 -0.11115 1.07183 48 Ti -0.40233 -1.03819 0.66434 49 Ti -0.00177 -0.21931 -3.77733 50 O -0.01480 0.14814 -1.18244 51 O 0.09626 0.17985 3.64684 52 O -0.14676 0.00570 -0.86285 53 O 0.15697 0.00375 -0.86939 54 Ti -0.15660 -0.02639 -0.00594 55 Ti -0.68992 0.15343 4.49082 56 O 0.08830 -0.15810 -2.57956 57 O 0.01694 0.00216 -0.00647 58 O -1.07935 0.01731 1.09744 59 O 1.70839 -0.43643 0.10074 60 Ti 0.02055 0.12253 -0.82347 61 Ti 0.00482 0.02065 -4.35997 62 O -0.00025 -0.00314 -1.02481 63 O -0.00275 -0.00499 3.94916 64 O -0.49652 0.00024 -0.83450 65 O 0.49490 -0.01129 -0.82262 66 Ti 0.14560 -0.02794 -0.02598 67 Ti 0.54953 0.13007 3.92365 68 O -0.14495 -0.31727 -2.46460 69 O -0.01894 0.01683 0.02449 70 O -1.61531 0.30249 0.18280 71 O 1.04223 0.02291 1.04344 72 Ti -0.26879 0.40639 -0.46762 73 Ti 0.00226 -0.44440 -4.16248 74 O 0.00815 0.02043 -1.08751 75 O 0.00922 -0.04464 3.95214 76 O -0.21792 0.01075 -0.83545 77 O 0.19667 0.00961 -0.83373 78 Ti -0.14323 0.00766 0.00479 79 Ti 0.15616 0.62286 4.77650 80 O 0.05514 0.00108 -2.97749 81 O -0.00311 -0.03595 0.00242 82 O -0.95700 -0.16155 1.01950 83 O 1.52765 0.83532 0.40726 84 Ti 0.02291 -0.08359 -0.82131 85 Ti -0.01019 -0.00963 -4.35478 86 O 0.00273 0.00468 -1.01954 87 O 0.00413 0.00820 3.98377 88 O -0.48896 0.00216 -0.82148 89 O 0.50071 0.00353 -0.82011 90 Ti 0.14485 -0.01450 -0.06779 91 Ti 0.45540 0.32666 4.98793 92 O -0.01880 -0.02280 -2.83387 93 O -0.00156 0.01616 -0.00997 94 O -1.37278 0.16891 0.76508 95 O 0.88942 -0.14575 1.03133 96 Pt -0.00610 0.03181 0.00451 97 Pt -0.00529 -0.01604 -0.00237 98 Pt -0.00540 -0.02116 -0.00487 99 Pt -0.03045 0.04993 0.01311 100 Pt -0.00240 0.00740 0.00896 101 Pt -0.01779 -0.02603 0.00983 102 Pt 0.00986 -0.01524 0.00993 103 Pt 0.00910 0.02095 0.01373 104 Pt 0.00460 0.02142 -0.04546 105 Pt 0.03718 0.00135 0.01832 106 Pt -0.00658 -0.02922 -0.01573 107 Pt 0.02137 -0.00582 0.01699 108 Pt 0.01629 -0.00544 0.00008 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9011 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3508 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:16:59 -618.86705 3 2 iter: 2 16:17:18 -3.2 -618.92961 3 2 iter: 3 16:17:37 -3.5 -618.91923 3 1 iter: 4 16:17:56 -3.7 -618.89971 3 2 iter: 5 16:18:15 -3.8 -618.91050 2 1 iter: 6 16:18:33 -4.5 -618.91445 2 1 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.02805 Potential: +195.45811 External: +0.00000 XC: -548.98360 Entropy (-ST): -1.17010 Local: +16.22414 ------------------------- Free Energy: -619.49949 Zero Kelvin: -618.91445 Fermi Level: -4.65481 Total Charge: -0.000000 electrons Dipole Moment: [-72.77596048 -93.42059426 0.62126603] Forces in eV/Ang: 0 Ti -0.06274 0.18043 0.69765 1 Ti 0.00985 0.39329 -4.17904 2 O -0.01402 -0.15795 -1.17658 3 O 0.06822 -0.11217 3.70057 4 O -0.20966 -0.01308 -0.83713 5 O 0.20092 -0.01414 -0.82754 6 Ti -0.14974 0.01586 -0.00016 7 Ti -0.45251 -0.50984 4.86890 8 O 0.15286 0.20613 -2.43857 9 O -0.00015 0.01656 -0.00187 10 O -1.02698 0.31039 1.13376 11 O 1.05489 -0.63830 0.43785 12 Ti 0.06395 -0.15183 -0.87336 13 Ti -0.01337 -0.01028 -4.36754 14 O 0.00078 0.00455 -1.02073 15 O 0.00076 0.00868 3.97607 16 O -0.48757 0.00520 -0.81187 17 O 0.50173 0.00999 -0.82737 18 Ti 0.15180 0.03808 -0.06300 19 Ti 0.33488 -0.56314 4.88345 20 O -0.08007 0.25552 -2.34790 21 O -0.02058 0.01723 -0.03424 22 O -1.11239 -0.22496 0.77504 23 O 0.95402 0.22105 1.07074 24 Ti 0.33654 0.16144 0.50752 25 Ti 0.00267 0.26873 -3.80733 26 O 0.01540 -0.00503 -1.22541 27 O -0.02707 -0.02109 3.45546 28 O -0.14625 -0.00423 -0.86699 29 O 0.14642 -0.00667 -0.85723 30 Ti -0.18290 -0.00065 -0.12642 31 Ti -0.58008 -0.22788 4.12819 32 O 0.10711 -0.05501 -2.20439 33 O 0.00350 -0.00204 0.04401 34 O -1.22214 -0.15054 1.16211 35 O 1.82853 0.45223 -0.36397 36 Ti 0.08561 0.11336 -0.85583 37 Ti 0.00056 -0.00349 -4.37307 38 O -0.00037 -0.00414 -1.01788 39 O -0.00948 -0.01010 4.00266 40 O -0.49147 0.00113 -0.82936 41 O 0.49506 0.00849 -0.82940 42 Ti 0.17002 -0.00003 -0.13019 43 Ti 0.55162 -0.07157 4.38907 44 O -0.12501 0.02740 -2.37804 45 O -0.00715 0.03748 0.01368 46 O -1.90572 -0.10979 -0.00009 47 O 1.10887 -0.11137 1.07254 48 Ti -0.40262 -1.03885 0.66126 49 Ti -0.00188 -0.21965 -3.77669 50 O -0.01474 0.14856 -1.18187 51 O 0.09615 0.17998 3.64974 52 O -0.14450 0.00578 -0.86294 53 O 0.15470 0.00400 -0.86945 54 Ti -0.15673 -0.02670 -0.00526 55 Ti -0.69059 0.15316 4.48898 56 O 0.08837 -0.15748 -2.57901 57 O 0.01551 0.00308 -0.00578 58 O -1.07860 0.01727 1.09786 59 O 1.70938 -0.43673 0.10153 60 Ti 0.02026 0.12178 -0.82690 61 Ti 0.00482 0.02060 -4.35940 62 O -0.00024 -0.00292 -1.02491 63 O -0.00279 -0.00489 3.95171 64 O -0.49573 0.00046 -0.83450 65 O 0.49397 -0.01119 -0.82266 66 Ti 0.14597 -0.02793 -0.02627 67 Ti 0.55032 0.12957 3.92199 68 O -0.14514 -0.31676 -2.46384 69 O -0.01904 0.01660 0.02599 70 O -1.61635 0.30219 0.18341 71 O 1.04168 0.02299 1.04385 72 Ti -0.26853 0.40544 -0.46945 73 Ti 0.00199 -0.44548 -4.16239 74 O 0.00822 0.02058 -1.08697 75 O 0.00933 -0.04460 3.95435 76 O -0.21567 0.01090 -0.83550 77 O 0.19449 0.00943 -0.83377 78 Ti -0.14330 0.00783 0.00500 79 Ti 0.15572 0.62123 4.77443 80 O 0.05524 0.00101 -2.97690 81 O -0.00298 -0.03581 0.00189 82 O -0.95677 -0.16110 1.01995 83 O 1.52897 0.83496 0.40965 84 Ti 0.02224 -0.08463 -0.82450 85 Ti -0.01003 -0.01002 -4.35429 86 O 0.00273 0.00465 -1.01974 87 O 0.00407 0.00815 3.98648 88 O -0.48826 0.00200 -0.82147 89 O 0.49978 0.00369 -0.82012 90 Ti 0.14512 -0.01373 -0.06676 91 Ti 0.45642 0.32552 4.98592 92 O -0.01900 -0.02256 -2.83300 93 O -0.00164 0.01643 -0.01079 94 O -1.37425 0.16910 0.76562 95 O 0.88915 -0.14538 1.03177 96 Pt -0.00683 0.03553 -0.00167 97 Pt -0.00548 -0.01270 -0.00021 98 Pt 0.00104 -0.01103 -0.00768 99 Pt -0.03672 0.04266 0.00553 100 Pt -0.00287 0.01685 0.00196 101 Pt -0.01122 -0.00556 -0.00092 102 Pt 0.00185 -0.00995 -0.00506 103 Pt 0.00716 0.02008 0.00244 104 Pt -0.00437 0.01579 -0.05051 105 Pt 0.04391 -0.00085 0.01678 106 Pt -0.00468 -0.03649 -0.03903 107 Pt 0.01809 -0.01126 -0.00769 108 Pt 0.00883 -0.01428 -0.00276 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.2018 0.0247 11.0480 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 9.9308 -0.0123 10.9818 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3359 2.9949 11.0414 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7949 3.0074 11.0356 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2414 5.9474 10.9681 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.8625 5.9385 11.1038 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3036 8.8478 10.9283 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8712 8.9506 10.8976 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.5345 0.5077 12.1310 97 Pt -2.4033 4.3988 12.2891 98 Pt -2.2941 2.3209 13.9085 99 Pt -0.9880 6.1901 13.4354 100 Pt 1.2827 0.3658 12.0054 101 Pt 0.0078 0.6600 14.2409 102 Pt 2.0560 1.9003 15.2317 103 Pt 1.1810 6.4982 11.7992 104 Pt 2.5974 2.6259 12.8655 105 Pt -0.0988 2.7724 12.2176 106 Pt -2.3527 4.5191 15.1406 107 Pt -0.0905 3.2629 15.3545 108 Pt 1.0235 4.6365 13.5287 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | Pt Pt | | Pt O Pt | | Pt| O | Pt PtO OTi O O Ptti O | | Ti|Pt O Ti O | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO |OTi TO TiO Ti TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:19:39 -717.44292 5 20 iter: 2 16:20:05 -1.1 -651.90934 14 26 iter: 3 16:20:28 -1.3 -636.36509 18 20 iter: 4 16:20:48 -1.7 -629.48667 6 6 iter: 5 16:21:09 -1.8 -623.92568 6 7 iter: 6 16:21:29 -1.8 -622.75246 4 7 iter: 7 16:21:49 -2.0 -623.47007 5 10 iter: 8 16:22:09 -1.7 -620.45358 3 5 iter: 9 16:22:29 -1.9 -619.29319 3 5 iter: 10 16:22:48 -2.2 -618.93102 4 4 iter: 11 16:23:07 -2.4 -618.85558 3 3 iter: 12 16:23:27 -2.4 -618.69286 3 3 iter: 13 16:23:46 -2.6 -618.45823 3 4 iter: 14 16:24:05 -2.6 -618.44725 3 3 iter: 15 16:24:24 -2.8 -618.51389 3 3 iter: 16 16:24:43 -2.9 -618.46295 3 2 iter: 17 16:25:03 -3.0 -618.44840 2 3 iter: 18 16:25:22 -3.2 -618.47155 3 2 iter: 19 16:25:41 -3.3 -618.45307 3 2 iter: 20 16:26:00 -3.4 -618.44587 2 2 iter: 21 16:26:19 -3.6 -618.45532 2 2 iter: 22 16:26:37 -3.8 -618.45425 2 2 iter: 23 16:26:56 -3.9 -618.45154 2 1 iter: 24 16:27:15 -4.0 -618.45413 2 2 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -264.73077 Potential: +181.22298 External: +0.00000 XC: -550.72671 Entropy (-ST): -1.19760 Local: +16.37916 ------------------------- Free Energy: -619.05293 Zero Kelvin: -618.45413 Fermi Level: -4.64544 Total Charge: -0.000000 electrons Dipole Moment: [-60.52858947 -97.86756144 0.63659771] Forces in eV/Ang: 0 Ti -0.03995 0.02367 0.70874 1 Ti 0.00275 0.34500 -4.19655 2 O -0.01059 -0.15095 -1.16987 3 O 0.07978 -0.09738 3.79707 4 O -0.21681 0.00471 -0.82874 5 O 0.21890 -0.00822 -0.82540 6 Ti -0.14944 0.00928 -0.15176 7 Ti -0.33051 -0.94932 5.22819 8 O 0.10228 0.20971 -2.31918 9 O -0.27001 -0.16812 -0.28762 10 O -1.16747 0.21744 1.14139 11 O 1.22544 -0.47684 0.53796 12 Ti 0.16772 -0.19351 -0.85072 13 Ti -0.00301 -0.01965 -4.35882 14 O -0.00071 0.00637 -1.02147 15 O -0.00772 0.01187 3.97641 16 O -0.48787 0.00515 -0.81306 17 O 0.49081 0.02590 -0.82025 18 Ti 0.14412 0.03765 -0.03010 19 Ti 0.16259 -0.59176 3.73312 20 O -0.03860 0.30528 -2.43935 21 O 0.34272 0.44202 1.04595 22 O -1.03354 -0.14310 0.73961 23 O 0.81398 0.21763 0.98324 24 Ti 0.36072 0.43611 0.53902 25 Ti -0.00425 0.28991 -3.83973 26 O 0.01375 -0.01788 -1.22066 27 O -0.02992 -0.04217 3.49131 28 O -0.15483 -0.01708 -0.85477 29 O 0.16230 -0.00020 -0.85191 30 Ti -0.17047 0.03284 -0.14686 31 Ti -0.40409 -0.06382 4.14988 32 O 0.11547 -0.12793 -2.13756 33 O 0.42396 -0.12904 -0.67968 34 O -1.30129 -0.04021 1.14205 35 O 1.92502 0.34887 -0.37452 36 Ti 0.10664 0.14770 -0.85606 37 Ti 0.01054 -0.00085 -4.36843 38 O -0.00046 -0.00804 -1.01874 39 O -0.01041 -0.01289 3.99468 40 O -0.48809 0.00865 -0.83157 41 O 0.48385 -0.00520 -0.81924 42 Ti 0.15327 0.00146 -0.18020 43 Ti 0.28872 0.51924 4.07291 44 O -0.13054 -0.07826 -2.32499 45 O -0.04985 -0.49321 0.02095 46 O -1.96634 -0.03557 -0.12644 47 O 1.12822 -0.03353 1.05273 48 Ti -0.48273 -1.19554 0.54416 49 Ti 0.00977 -0.18809 -3.77570 50 O -0.01480 0.14189 -1.18316 51 O 0.09193 0.19402 3.65469 52 O -0.16080 -0.01812 -0.86564 53 O 0.16076 0.00074 -0.86166 54 Ti -0.15024 -0.02989 0.10730 55 Ti -0.66211 0.42632 4.04989 56 O 0.07217 -0.22727 -2.68203 57 O -0.29885 -0.22194 0.54212 58 O -1.07893 -0.03510 1.10420 59 O 1.65704 -0.37573 0.13033 60 Ti -0.02639 0.14610 -0.80842 61 Ti -0.00750 0.02823 -4.34960 62 O 0.00079 -0.00572 -1.02571 63 O 0.00137 -0.00754 3.94215 64 O -0.48609 0.00022 -0.83185 65 O 0.49774 -0.02784 -0.83235 66 Ti 0.14090 -0.01366 -0.05845 67 Ti 0.59990 0.75583 4.34760 68 O -0.11984 -0.21052 -2.31384 69 O 0.18688 -0.17919 -0.81254 70 O -1.67157 0.31452 0.30384 71 O 0.98724 0.02659 0.99752 72 Ti -0.34246 0.31654 -0.38450 73 Ti 0.00729 -0.45728 -4.14683 74 O 0.00673 0.03877 -1.08760 75 O 0.01727 -0.03910 3.95960 76 O -0.23069 0.03094 -0.83779 77 O 0.20199 0.00692 -0.83517 78 Ti -0.13210 -0.02236 0.00252 79 Ti 0.29621 0.25680 4.04417 80 O 0.06783 0.12471 -2.94652 81 O 0.06969 1.22955 0.15108 82 O -0.85847 -0.13530 0.96980 83 O 1.50129 0.92388 0.14818 84 Ti 0.05178 -0.10512 -0.80652 85 Ti -0.01571 -0.00972 -4.33943 86 O 0.00172 0.00908 -1.02172 87 O 0.00279 0.01122 3.97070 88 O -0.48488 -0.00653 -0.82595 89 O 0.50306 0.01808 -0.82742 90 Ti 0.13586 -0.02140 -0.03117 91 Ti 0.34080 0.01940 5.15105 92 O 0.00551 0.00661 -2.93623 93 O 0.05412 -0.66580 0.71122 94 O -1.52175 0.18179 0.77930 95 O 0.93062 -0.13129 1.01661 96 Pt 0.08557 -0.26533 0.03475 97 Pt -0.11342 -0.21079 -0.46387 98 Pt 0.30647 -0.43466 -0.40478 99 Pt 0.46270 -0.19484 -0.33955 100 Pt -0.15621 -0.30881 0.09483 101 Pt -0.14802 0.09152 -0.08648 102 Pt 0.20682 -0.12869 0.27035 103 Pt -0.11900 -0.36415 0.69091 104 Pt -0.29771 0.20144 0.66544 105 Pt -0.69311 -0.22939 0.09389 106 Pt 0.11855 0.84910 0.46204 107 Pt -0.43064 -0.28437 0.42169 108 Pt 0.37859 0.70235 -0.44414 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0768 0.0146 11.0253 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0057 0.0002 11.0332 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3652 2.9629 11.0372 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7943 2.9610 11.0316 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9369 10.9922 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9218 5.9160 11.0407 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3330 8.9150 10.9291 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8817 8.9113 10.9261 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6234 0.5287 12.3354 97 Pt -2.3363 4.3458 12.2271 98 Pt -2.1742 2.5251 14.0848 99 Pt -0.9057 6.0539 13.4458 100 Pt 1.1741 0.3579 12.0322 101 Pt 0.0459 0.7950 14.3300 102 Pt 2.2159 1.8300 15.3446 103 Pt 1.1970 6.3911 11.8504 104 Pt 2.6699 2.5560 12.9466 105 Pt -0.1667 2.7366 12.2103 106 Pt -2.0338 4.6959 15.4584 107 Pt 0.1089 3.2668 15.5714 108 Pt 1.1075 4.5266 13.5424 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:28:20 -714.92363 5 20 iter: 2 16:28:46 -1.1 -654.29633 15 26 iter: 3 16:29:10 -1.3 -637.98462 20 21 iter: 4 16:29:30 -1.7 -630.59850 6 7 iter: 5 16:29:50 -1.8 -623.77984 7 7 iter: 6 16:30:09 -1.9 -621.91142 4 4 iter: 7 16:30:30 -2.0 -621.39413 5 9 iter: 8 16:30:50 -1.9 -620.24833 3 7 iter: 9 16:31:10 -2.2 -619.92947 4 6 iter: 10 16:31:29 -2.3 -619.56415 2 3 iter: 11 16:31:48 -2.4 -619.07777 3 4 iter: 12 16:32:08 -2.5 -618.99458 3 4 iter: 13 16:32:27 -2.5 -618.91581 3 3 iter: 14 16:32:46 -2.6 -618.95068 3 3 iter: 15 16:33:05 -2.9 -618.91651 2 3 iter: 16 16:33:24 -3.0 -618.92263 3 3 iter: 17 16:33:43 -3.1 -618.93862 3 3 iter: 18 16:34:02 -3.2 -618.91786 2 2 iter: 19 16:34:21 -3.3 -618.90949 2 2 iter: 20 16:34:40 -3.4 -618.92700 2 2 iter: 21 16:34:59 -3.5 -618.91376 3 2 iter: 22 16:35:18 -3.8 -618.90272 2 2 iter: 23 16:35:37 -3.8 -618.90954 2 1 iter: 24 16:35:55 -4.1 -618.91183 2 1 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.71672 Potential: +195.11606 External: +0.00000 XC: -549.01905 Entropy (-ST): -1.16864 Local: +16.29220 ------------------------- Free Energy: -619.49615 Zero Kelvin: -618.91183 Fermi Level: -4.65453 Total Charge: -0.000000 electrons Dipole Moment: [-72.2993581 -93.63547113 0.61890401] Forces in eV/Ang: 0 Ti -0.07350 0.17550 0.70294 1 Ti 0.01041 0.39065 -4.17804 2 O -0.01380 -0.15769 -1.17787 3 O 0.06918 -0.11167 3.70324 4 O -0.21120 -0.01219 -0.83722 5 O 0.20299 -0.01374 -0.82799 6 Ti -0.15013 0.01512 -0.00842 7 Ti -0.44495 -0.53971 4.88787 8 O 0.15018 0.20651 -2.43303 9 O -0.01924 0.00901 -0.01469 10 O -1.03390 0.30604 1.13435 11 O 1.06426 -0.62942 0.44379 12 Ti 0.07252 -0.15421 -0.86839 13 Ti -0.01386 -0.01069 -4.36784 14 O 0.00092 0.00468 -1.02133 15 O 0.00071 0.00891 3.97509 16 O -0.48802 0.00545 -0.81232 17 O 0.50143 0.01085 -0.82747 18 Ti 0.15176 0.03731 -0.06512 19 Ti 0.32485 -0.56070 4.82882 20 O -0.07794 0.25827 -2.34779 21 O 0.02887 0.03869 -0.02687 22 O -1.11028 -0.21931 0.77506 23 O 0.94871 0.22215 1.06771 24 Ti 0.33590 0.17654 0.51139 25 Ti 0.00330 0.27067 -3.80655 26 O 0.01542 -0.00608 -1.22687 27 O -0.02670 -0.02224 3.45426 28 O -0.14784 -0.00510 -0.86696 29 O 0.14831 -0.00642 -0.85759 30 Ti -0.18272 0.00130 -0.12757 31 Ti -0.56970 -0.21675 4.12513 32 O 0.10803 -0.06026 -2.20200 33 O 0.01999 -0.00898 0.01810 34 O -1.22603 -0.14541 1.16130 35 O 1.83564 0.44646 -0.36468 36 Ti 0.08455 0.11677 -0.85291 37 Ti -0.00013 -0.00332 -4.37350 38 O -0.00015 -0.00440 -1.01846 39 O -0.00929 -0.01026 4.00154 40 O -0.49177 0.00150 -0.82996 41 O 0.49487 0.00767 -0.82935 42 Ti 0.16954 0.00058 -0.13122 43 Ti 0.54125 -0.04722 4.37640 44 O -0.12594 0.02844 -2.37889 45 O -0.00876 0.01075 0.00868 46 O -1.90682 -0.10727 -0.00642 47 O 1.11082 -0.10941 1.07269 48 Ti -0.40507 -1.04597 0.66177 49 Ti -0.00026 -0.21796 -3.77363 50 O -0.01466 0.14852 -1.18407 51 O 0.09615 0.18108 3.64543 52 O -0.14633 0.00458 -0.86375 53 O 0.15581 0.00387 -0.86980 54 Ti -0.15700 -0.02683 0.00045 55 Ti -0.69029 0.17122 4.46909 56 O 0.08744 -0.16174 -2.58676 57 O 0.00389 -0.00677 0.02052 58 O -1.07695 0.01440 1.09773 59 O 1.70610 -0.43459 0.10236 60 Ti 0.01672 0.12335 -0.82381 61 Ti 0.00313 0.02053 -4.35942 62 O -0.00000 -0.00294 -1.02590 63 O -0.00243 -0.00493 3.95029 64 O -0.49551 0.00065 -0.83478 65 O 0.49449 -0.01199 -0.82368 66 Ti 0.14598 -0.02699 -0.02852 67 Ti 0.55612 0.16317 3.94920 68 O -0.14404 -0.31174 -2.45607 69 O -0.00220 -0.00416 -0.01917 70 O -1.61882 0.30318 0.18677 71 O 1.03935 0.02327 1.04110 72 Ti -0.27105 0.39767 -0.46233 73 Ti 0.00336 -0.44648 -4.15885 74 O 0.00821 0.02197 -1.08851 75 O 0.00977 -0.04418 3.95247 76 O -0.21745 0.01194 -0.83617 77 O 0.19583 0.00898 -0.83446 78 Ti -0.14333 0.00578 0.00513 79 Ti 0.16072 0.60280 4.74463 80 O 0.05627 0.00864 -2.97788 81 O 0.00513 0.02381 0.00113 82 O -0.95006 -0.15961 1.01686 83 O 1.52620 0.83971 0.39994 84 Ti 0.02217 -0.08751 -0.82080 85 Ti -0.01129 -0.00968 -4.35416 86 O 0.00287 0.00506 -1.02041 87 O 0.00423 0.00841 3.98510 88 O -0.48847 0.00125 -0.82223 89 O 0.50019 0.00447 -0.82094 90 Ti 0.14492 -0.01454 -0.06290 91 Ti 0.45142 0.31193 4.99207 92 O -0.01778 -0.02568 -2.84331 93 O 0.00103 -0.00994 0.01845 94 O -1.38222 0.17033 0.76585 95 O 0.89101 -0.14459 1.03074 96 Pt -0.05885 0.01671 -0.01845 97 Pt -0.00606 -0.02066 -0.03136 98 Pt 0.01050 -0.04279 -0.04694 99 Pt -0.00720 0.04112 -0.01868 100 Pt -0.01037 -0.00226 0.02934 101 Pt -0.01963 -0.03044 -0.03184 102 Pt 0.03537 -0.03385 0.01018 103 Pt -0.00287 -0.00409 0.04531 104 Pt 0.00204 0.00979 -0.03397 105 Pt 0.00598 -0.00423 0.00409 106 Pt 0.00415 0.01624 -0.00849 107 Pt -0.01155 -0.01803 0.01104 108 Pt 0.02623 0.03700 -0.05055 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0706 0.0141 11.0242 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0094 0.0008 11.0358 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3666 2.9613 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9587 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2068 5.9363 10.9934 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9247 5.9149 11.0376 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3345 8.9183 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9094 10.9275 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6278 0.5298 12.3455 97 Pt -2.3330 4.3432 12.2240 98 Pt -2.1683 2.5352 14.0935 99 Pt -0.9016 6.0471 13.4463 100 Pt 1.1687 0.3575 12.0336 101 Pt 0.0477 0.8017 14.3344 102 Pt 2.2238 1.8265 15.3502 103 Pt 1.1978 6.3857 11.8529 104 Pt 2.6735 2.5525 12.9507 105 Pt -0.1701 2.7348 12.2100 106 Pt -2.0180 4.7047 15.4742 107 Pt 0.1188 3.2670 15.5821 108 Pt 1.1116 4.5212 13.5430 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:36:57 -618.84027 3 5 iter: 2 16:37:16 -2.7 -619.14130 3 4 iter: 3 16:37:35 -2.8 -618.99794 3 2 iter: 4 16:37:54 -3.2 -618.92446 3 2 iter: 5 16:38:13 -3.7 -618.91182 2 2 iter: 6 16:38:33 -3.9 -618.90690 2 2 iter: 7 16:38:51 -3.9 -618.91209 2 1 iter: 8 16:39:10 -4.0 -618.91844 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.34975 Potential: +195.74530 External: +0.00000 XC: -548.96099 Entropy (-ST): -1.15898 Local: +16.22649 ------------------------- Free Energy: -619.49793 Zero Kelvin: -618.91844 Fermi Level: -4.65723 Total Charge: -0.000000 electrons Dipole Moment: [-72.73067345 -93.44556221 0.62315337] Forces in eV/Ang: 0 Ti -0.06320 0.17979 0.69277 1 Ti 0.01026 0.39288 -4.17778 2 O -0.01403 -0.15794 -1.17718 3 O 0.06815 -0.11209 3.70168 4 O -0.21079 -0.01289 -0.83713 5 O 0.20191 -0.01373 -0.82762 6 Ti -0.15024 0.01492 0.00011 7 Ti -0.44992 -0.51020 4.86335 8 O 0.15303 0.20688 -2.43672 9 O 0.00588 0.01483 -0.00335 10 O -1.02662 0.31054 1.13427 11 O 1.05564 -0.63795 0.43827 12 Ti 0.06445 -0.15313 -0.87629 13 Ti -0.01375 -0.01045 -4.36839 14 O 0.00077 0.00465 -1.02127 15 O 0.00072 0.00880 3.97874 16 O -0.48769 0.00557 -0.81195 17 O 0.50219 0.01028 -0.82733 18 Ti 0.15208 0.03756 -0.06278 19 Ti 0.33234 -0.56146 4.87891 20 O -0.07983 0.25551 -2.34868 21 O -0.02198 0.02201 -0.01643 22 O -1.11081 -0.22554 0.77295 23 O 0.95076 0.22122 1.07073 24 Ti 0.33622 0.16304 0.50486 25 Ti 0.00301 0.26876 -3.80622 26 O 0.01534 -0.00497 -1.22586 27 O -0.02703 -0.02115 3.45627 28 O -0.14733 -0.00376 -0.86698 29 O 0.14744 -0.00671 -0.85731 30 Ti -0.18328 -0.00076 -0.12651 31 Ti -0.57744 -0.22971 4.12184 32 O 0.10616 -0.05599 -2.20199 33 O 0.01081 -0.00455 0.02416 34 O -1.22171 -0.15039 1.16266 35 O 1.82962 0.45214 -0.36414 36 Ti 0.08561 0.11496 -0.85899 37 Ti 0.00016 -0.00362 -4.37389 38 O -0.00036 -0.00421 -1.01818 39 O -0.00947 -0.01012 4.00486 40 O -0.49173 0.00103 -0.82953 41 O 0.49556 0.00883 -0.82935 42 Ti 0.17022 0.00062 -0.12761 43 Ti 0.54881 -0.07342 4.38521 44 O -0.12407 0.02759 -2.37777 45 O -0.00274 0.02987 0.01165 46 O -1.90413 -0.10734 -0.00070 47 O 1.10712 -0.11110 1.07294 48 Ti -0.40253 -1.03836 0.65651 49 Ti -0.00179 -0.21969 -3.77530 50 O -0.01479 0.14850 -1.18256 51 O 0.09584 0.17998 3.65040 52 O -0.14551 0.00542 -0.86300 53 O 0.15570 0.00393 -0.86959 54 Ti -0.15720 -0.02624 -0.00425 55 Ti -0.69015 0.15659 4.48400 56 O 0.08862 -0.15761 -2.57883 57 O 0.00387 0.00089 0.00949 58 O -1.07770 0.01660 1.09842 59 O 1.70894 -0.43609 0.10166 60 Ti 0.02005 0.12275 -0.82915 61 Ti 0.00493 0.02064 -4.36002 62 O -0.00026 -0.00304 -1.02530 63 O -0.00275 -0.00496 3.95354 64 O -0.49598 0.00043 -0.83461 65 O 0.49442 -0.01149 -0.82275 66 Ti 0.14608 -0.02770 -0.02580 67 Ti 0.54944 0.13003 3.91908 68 O -0.14507 -0.31779 -2.46188 69 O -0.02462 0.01334 0.00974 70 O -1.61732 0.30187 0.18584 71 O 1.04030 0.02264 1.04397 72 Ti -0.26852 0.40252 -0.47275 73 Ti 0.00230 -0.44497 -4.16074 74 O 0.00813 0.02048 -1.08759 75 O 0.00934 -0.04456 3.95536 76 O -0.21679 0.01077 -0.83549 77 O 0.19556 0.00937 -0.83392 78 Ti -0.14356 0.00776 0.00541 79 Ti 0.15590 0.62050 4.77032 80 O 0.05454 0.00218 -2.97555 81 O -0.00144 -0.01278 0.00015 82 O -0.95402 -0.16085 1.02019 83 O 1.52686 0.83565 0.40319 84 Ti 0.02230 -0.08608 -0.82786 85 Ti -0.01012 -0.00967 -4.35493 86 O 0.00274 0.00468 -1.02012 87 O 0.00410 0.00822 3.98865 88 O -0.48849 0.00193 -0.82169 89 O 0.50022 0.00351 -0.82020 90 Ti 0.14514 -0.01438 -0.06361 91 Ti 0.45529 0.32374 4.97908 92 O -0.01814 -0.02268 -2.83399 93 O -0.00230 0.00431 -0.00538 94 O -1.37464 0.16955 0.76560 95 O 0.88781 -0.14530 1.03223 96 Pt -0.01407 0.02684 0.00328 97 Pt -0.00955 -0.00848 -0.00363 98 Pt -0.00038 -0.01267 0.00452 99 Pt -0.03958 0.04609 0.01282 100 Pt -0.00159 0.01513 -0.00233 101 Pt -0.00446 -0.00106 0.00256 102 Pt 0.00595 -0.01554 -0.00182 103 Pt 0.00628 0.02042 0.00259 104 Pt -0.00601 0.01431 -0.04657 105 Pt 0.04564 -0.00432 0.00896 106 Pt -0.00968 -0.02348 -0.03563 107 Pt 0.01932 -0.01616 0.00320 108 Pt 0.01672 -0.00880 -0.00191 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9186 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5362 14.0944 99 Pt -0.9012 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3348 102 Pt 2.2246 1.8261 15.3507 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:40:11 -619.10874 3 4 iter: 2 16:40:31 -2.3 -619.86243 5 6 iter: 3 16:40:51 -2.5 -619.30033 4 4 iter: 4 16:41:10 -2.7 -619.01464 3 3 iter: 5 16:41:29 -3.1 -618.94443 3 2 iter: 6 16:41:48 -3.5 -618.93022 2 1 iter: 7 16:42:07 -3.7 -618.91277 3 2 iter: 8 16:42:26 -4.1 -618.91405 2 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.79947 Potential: +195.23943 External: +0.00000 XC: -548.99776 Entropy (-ST): -1.16144 Local: +16.22446 ------------------------- Free Energy: -619.49476 Zero Kelvin: -618.91405 Fermi Level: -4.66336 Total Charge: -0.000000 electrons Dipole Moment: [-72.77831942 -93.42385094 0.61516804] Forces in eV/Ang: 0 Ti -0.06393 0.17916 0.69478 1 Ti 0.00997 0.39286 -4.17950 2 O -0.01396 -0.15780 -1.17545 3 O 0.06811 -0.11208 3.70073 4 O -0.21143 -0.01305 -0.83666 5 O 0.20268 -0.01421 -0.82701 6 Ti -0.15023 0.01597 -0.00337 7 Ti -0.44992 -0.51268 4.86820 8 O 0.15275 0.20686 -2.43631 9 O 0.00331 0.01646 -0.00190 10 O -1.02767 0.31050 1.13396 11 O 1.05427 -0.63818 0.43747 12 Ti 0.06505 -0.15255 -0.87492 13 Ti -0.01348 -0.01049 -4.36918 14 O 0.00084 0.00448 -1.02038 15 O 0.00081 0.00867 3.97796 16 O -0.48810 0.00515 -0.81139 17 O 0.50231 0.01007 -0.82694 18 Ti 0.15224 0.03827 -0.06532 19 Ti 0.33254 -0.56647 4.88220 20 O -0.07979 0.25598 -2.34555 21 O -0.02127 0.01759 -0.03483 22 O -1.11204 -0.22507 0.77493 23 O 0.95479 0.22124 1.07090 24 Ti 0.33603 0.16127 0.50281 25 Ti 0.00288 0.26892 -3.80806 26 O 0.01543 -0.00501 -1.22429 27 O -0.02703 -0.02101 3.45615 28 O -0.14806 -0.00435 -0.86647 29 O 0.14814 -0.00661 -0.85665 30 Ti -0.18336 -0.00047 -0.12964 31 Ti -0.57718 -0.22880 4.12612 32 O 0.10672 -0.05487 -2.20123 33 O 0.00551 -0.00073 0.03899 34 O -1.22345 -0.15027 1.16231 35 O 1.82807 0.45305 -0.36450 36 Ti 0.08632 0.11242 -0.85791 37 Ti 0.00046 -0.00309 -4.37483 38 O -0.00032 -0.00411 -1.01761 39 O -0.00944 -0.01006 4.00485 40 O -0.49195 0.00119 -0.82886 41 O 0.49568 0.00838 -0.82893 42 Ti 0.17046 0.00014 -0.13545 43 Ti 0.54870 -0.07246 4.38587 44 O -0.12479 0.02675 -2.37440 45 O -0.00780 0.03529 0.01376 46 O -1.90560 -0.10903 -0.00015 47 O 1.11017 -0.11129 1.07269 48 Ti -0.40458 -1.03974 0.65786 49 Ti -0.00173 -0.21934 -3.77755 50 O -0.01470 0.14851 -1.18101 51 O 0.09620 0.18002 3.65036 52 O -0.14636 0.00568 -0.86248 53 O 0.15643 0.00379 -0.86889 54 Ti -0.15701 -0.02685 -0.00763 55 Ti -0.68868 0.15379 4.48621 56 O 0.08821 -0.15787 -2.57690 57 O 0.01717 0.00183 -0.00336 58 O -1.08001 0.01738 1.09817 59 O 1.70895 -0.43674 0.10176 60 Ti 0.02035 0.12226 -0.82864 61 Ti 0.00469 0.02053 -4.36117 62 O -0.00019 -0.00278 -1.02468 63 O -0.00274 -0.00480 3.95376 64 O -0.49621 0.00030 -0.83396 65 O 0.49460 -0.01120 -0.82224 66 Ti 0.14632 -0.02794 -0.02873 67 Ti 0.54781 0.13145 3.92065 68 O -0.14502 -0.31731 -2.46141 69 O -0.02166 0.01857 0.02320 70 O -1.61603 0.30199 0.18388 71 O 1.04266 0.02278 1.04399 72 Ti -0.27013 0.40735 -0.46951 73 Ti 0.00207 -0.44540 -4.16281 74 O 0.00823 0.02071 -1.08608 75 O 0.00935 -0.04463 3.95487 76 O -0.21747 0.01102 -0.83502 77 O 0.19624 0.00963 -0.83322 78 Ti -0.14362 0.00768 0.00267 79 Ti 0.15908 0.62443 4.77388 80 O 0.05477 0.00061 -2.97500 81 O -0.00320 -0.03373 0.00320 82 O -0.95763 -0.16164 1.02025 83 O 1.52855 0.83442 0.40856 84 Ti 0.02266 -0.08362 -0.82595 85 Ti -0.01006 -0.01013 -4.35590 86 O 0.00278 0.00476 -1.01948 87 O 0.00412 0.00820 3.98823 88 O -0.48874 0.00225 -0.82100 89 O 0.50034 0.00382 -0.81972 90 Ti 0.14551 -0.01406 -0.07118 91 Ti 0.45449 0.32624 4.98507 92 O -0.01893 -0.02183 -2.83046 93 O -0.00129 0.01565 -0.00884 94 O -1.37365 0.16868 0.76581 95 O 0.88994 -0.14568 1.03202 96 Pt -0.01276 0.02853 -0.00110 97 Pt -0.00687 -0.01019 -0.00799 98 Pt 0.01352 -0.01189 -0.00799 99 Pt -0.02721 0.04512 0.01493 100 Pt 0.00088 0.01834 0.00655 101 Pt -0.00275 -0.00844 -0.00892 102 Pt 0.00483 -0.01177 -0.00183 103 Pt 0.01400 0.02219 0.00642 104 Pt -0.00115 0.00698 -0.05570 105 Pt 0.04026 -0.00349 0.02329 106 Pt 0.00245 -0.02951 -0.02443 107 Pt 0.01479 -0.00368 0.00770 108 Pt 0.00972 -0.00235 0.00069 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9011 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3508 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:43:27 -618.93144 3 4 iter: 2 16:43:46 -2.4 -619.50619 4 5 iter: 3 16:44:06 -2.6 -619.13806 3 3 iter: 4 16:44:25 -2.8 -618.93682 3 3 iter: 5 16:44:44 -3.7 -618.92209 2 1 iter: 6 16:45:02 -4.0 -618.91157 2 1 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -280.97613 Potential: +195.40129 External: +0.00000 XC: -548.97334 Entropy (-ST): -1.17511 Local: +16.22417 ------------------------- Free Energy: -619.49912 Zero Kelvin: -618.91157 Fermi Level: -4.65976 Total Charge: -0.000000 electrons Dipole Moment: [-72.77791129 -93.41784634 0.59695227] Forces in eV/Ang: 0 Ti -0.06347 0.18102 0.69792 1 Ti 0.01012 0.39401 -4.17813 2 O -0.01412 -0.15837 -1.17649 3 O 0.06848 -0.11248 3.69830 4 O -0.21068 -0.01341 -0.83692 5 O 0.20187 -0.01423 -0.82738 6 Ti -0.14992 0.01613 -0.00053 7 Ti -0.45227 -0.51064 4.86895 8 O 0.15288 0.20641 -2.43908 9 O -0.00008 0.01653 -0.00113 10 O -1.02729 0.31045 1.13373 11 O 1.05498 -0.63848 0.43778 12 Ti 0.06337 -0.15239 -0.87314 13 Ti -0.01356 -0.00993 -4.36900 14 O 0.00069 0.00426 -1.02086 15 O 0.00077 0.00858 3.97558 16 O -0.48762 0.00510 -0.81171 17 O 0.50186 0.00964 -0.82719 18 Ti 0.15174 0.03825 -0.06491 19 Ti 0.33501 -0.56201 4.88710 20 O -0.08029 0.25588 -2.34889 21 O -0.02207 0.01692 -0.03115 22 O -1.11199 -0.22509 0.77448 23 O 0.95375 0.22096 1.07061 24 Ti 0.33678 0.16028 0.50786 25 Ti 0.00288 0.26879 -3.80621 26 O 0.01534 -0.00490 -1.22511 27 O -0.02705 -0.02092 3.45253 28 O -0.14710 -0.00418 -0.86671 29 O 0.14729 -0.00688 -0.85701 30 Ti -0.18312 -0.00128 -0.12801 31 Ti -0.58044 -0.22878 4.12779 32 O 0.10725 -0.05542 -2.20491 33 O 0.00524 -0.00213 0.04324 34 O -1.22259 -0.15066 1.16208 35 O 1.82901 0.45204 -0.36428 36 Ti 0.08524 0.11375 -0.85533 37 Ti 0.00033 -0.00373 -4.37444 38 O -0.00045 -0.00404 -1.01774 39 O -0.00949 -0.01001 4.00206 40 O -0.49144 0.00093 -0.82919 41 O 0.49513 0.00853 -0.82916 42 Ti 0.16990 0.00007 -0.12933 43 Ti 0.55262 -0.07376 4.39157 44 O -0.12497 0.02876 -2.37965 45 O -0.00836 0.03721 0.01321 46 O -1.90553 -0.10986 -0.00070 47 O 1.10898 -0.11141 1.07245 48 Ti -0.40155 -1.03727 0.66194 49 Ti -0.00195 -0.22053 -3.77596 50 O -0.01479 0.14882 -1.18178 51 O 0.09616 0.18021 3.64778 52 O -0.14534 0.00610 -0.86264 53 O 0.15564 0.00430 -0.86926 54 Ti -0.15707 -0.02726 -0.00677 55 Ti -0.69067 0.15434 4.49085 56 O 0.08860 -0.15777 -2.57969 57 O 0.01801 0.00204 -0.00531 58 O -1.07903 0.01731 1.09772 59 O 1.70937 -0.43632 0.10107 60 Ti 0.02018 0.12216 -0.82619 61 Ti 0.00502 0.02020 -4.36088 62 O -0.00035 -0.00284 -1.02493 63 O -0.00280 -0.00479 3.95113 64 O -0.49585 0.00074 -0.83433 65 O 0.49403 -0.01091 -0.82240 66 Ti 0.14582 -0.02868 -0.02716 67 Ti 0.54988 0.12802 3.92156 68 O -0.14523 -0.31729 -2.46444 69 O -0.01917 0.01700 0.02635 70 O -1.61670 0.30253 0.18298 71 O 1.04226 0.02318 1.04383 72 Ti -0.26785 0.40469 -0.46840 73 Ti 0.00203 -0.44511 -4.16175 74 O 0.00814 0.02022 -1.08673 75 O 0.00928 -0.04480 3.95300 76 O -0.21668 0.01095 -0.83525 77 O 0.19559 0.00954 -0.83361 78 Ti -0.14354 0.00803 0.00413 79 Ti 0.15466 0.62140 4.77652 80 O 0.05529 0.00143 -2.97788 81 O -0.00300 -0.03568 0.00264 82 O -0.95659 -0.16105 1.01980 83 O 1.52855 0.83487 0.40833 84 Ti 0.02195 -0.08515 -0.82421 85 Ti -0.00993 -0.00963 -4.35585 86 O 0.00265 0.00439 -1.01977 87 O 0.00406 0.00804 3.98612 88 O -0.48839 0.00210 -0.82132 89 O 0.49991 0.00373 -0.81987 90 Ti 0.14499 -0.01406 -0.06599 91 Ti 0.45606 0.32819 4.98501 92 O -0.01885 -0.02369 -2.83498 93 O -0.00162 0.01575 -0.01049 94 O -1.37397 0.16891 0.76536 95 O 0.88928 -0.14550 1.03175 96 Pt -0.00539 0.03804 0.00336 97 Pt -0.00761 -0.01241 0.00329 98 Pt -0.00369 -0.01346 -0.00312 99 Pt -0.03595 0.04329 0.00658 100 Pt -0.00102 0.01507 0.00649 101 Pt -0.01522 -0.01581 0.00682 102 Pt 0.00307 -0.00787 0.00264 103 Pt 0.00948 0.02113 0.00763 104 Pt -0.00442 0.02250 -0.04713 105 Pt 0.04194 -0.00168 0.02378 106 Pt -0.00763 -0.03927 -0.03213 107 Pt 0.02135 -0.01002 -0.00023 108 Pt 0.01212 -0.01315 -0.00048 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0699 0.0141 11.0241 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0098 0.0009 11.0360 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3668 2.9611 11.0370 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7942 2.9585 11.0314 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2066 5.9363 10.9935 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9250 5.9148 11.0373 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3346 8.9187 10.9292 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8822 8.9092 10.9277 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6283 0.5299 12.3466 97 Pt -2.3327 4.3429 12.2237 98 Pt -2.1677 2.5363 14.0944 99 Pt -0.9011 6.0464 13.4463 100 Pt 1.1681 0.3575 12.0337 101 Pt 0.0479 0.8024 14.3349 102 Pt 2.2246 1.8261 15.3508 103 Pt 1.1978 6.3852 11.8532 104 Pt 2.6739 2.5522 12.9511 105 Pt -0.1704 2.7346 12.2099 106 Pt -2.0164 4.7056 15.4758 107 Pt 0.1198 3.2670 15.5832 108 Pt 1.1121 4.5206 13.5431 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:46:03 -618.90000 2 2 iter: 2 16:46:22 -3.7 -618.91071 2 2 iter: 3 16:46:41 -4.0 -618.90727 2 1 iter: 4 16:47:00 -4.2 -618.90517 2 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.24163 Potential: +195.65449 External: +0.00000 XC: -548.95164 Entropy (-ST): -1.18113 Local: +16.22418 ------------------------- Free Energy: -619.49574 Zero Kelvin: -618.90517 Fermi Level: -4.65620 Total Charge: -0.000000 electrons Dipole Moment: [-72.77715114 -93.4185581 0.60274021] Forces in eV/Ang: 0 Ti -0.06303 0.18066 0.70255 1 Ti 0.01001 0.39289 -4.17710 2 O -0.01402 -0.15772 -1.17605 3 O 0.06831 -0.11213 3.69631 4 O -0.20980 -0.01294 -0.83717 5 O 0.20102 -0.01433 -0.82750 6 Ti -0.15120 0.01590 -0.00057 7 Ti -0.45377 -0.50959 4.87241 8 O 0.15322 0.20583 -2.44082 9 O -0.00057 0.01649 -0.00135 10 O -1.02708 0.30967 1.13308 11 O 1.05525 -0.63860 0.43749 12 Ti 0.06591 -0.15108 -0.86910 13 Ti -0.01351 -0.01020 -4.36580 14 O 0.00087 0.00455 -1.02000 15 O 0.00078 0.00867 3.97172 16 O -0.48851 0.00499 -0.81185 17 O 0.50299 0.01006 -0.82744 18 Ti 0.15277 0.03809 -0.06142 19 Ti 0.33558 -0.56444 4.88246 20 O -0.08016 0.25457 -2.34937 21 O -0.01671 0.01800 -0.03221 22 O -1.11354 -0.22537 0.77450 23 O 0.95452 0.22056 1.07001 24 Ti 0.33568 0.16239 0.51290 25 Ti 0.00279 0.26864 -3.80543 26 O 0.01542 -0.00503 -1.22507 27 O -0.02708 -0.02114 3.45077 28 O -0.14636 -0.00435 -0.86700 29 O 0.14652 -0.00640 -0.85715 30 Ti -0.18421 -0.00067 -0.12526 31 Ti -0.58167 -0.22746 4.13193 32 O 0.10742 -0.05445 -2.20712 33 O 0.00475 -0.00309 0.04490 34 O -1.22196 -0.15035 1.16140 35 O 1.82885 0.45197 -0.36473 36 Ti 0.08709 0.11183 -0.85191 37 Ti 0.00048 -0.00303 -4.37116 38 O -0.00033 -0.00412 -1.01737 39 O -0.00944 -0.01011 3.99835 40 O -0.49232 0.00148 -0.82933 41 O 0.49624 0.00841 -0.82946 42 Ti 0.17086 -0.00045 -0.13323 43 Ti 0.55154 -0.06832 4.38943 44 O -0.12527 0.02541 -2.37915 45 O -0.00836 0.03524 0.01336 46 O -1.90640 -0.11039 -0.00075 47 O 1.10870 -0.11161 1.07160 48 Ti -0.40407 -1.04127 0.66582 49 Ti -0.00159 -0.21914 -3.77459 50 O -0.01477 0.14839 -1.18145 51 O 0.09626 0.17998 3.64513 52 O -0.14473 0.00586 -0.86301 53 O 0.15477 0.00392 -0.86937 54 Ti -0.15799 -0.02720 -0.00409 55 Ti -0.69246 0.15168 4.49039 56 O 0.08859 -0.15729 -2.58091 57 O 0.01663 0.00351 -0.00683 58 O -1.07837 0.01778 1.09733 59 O 1.70984 -0.43673 0.10076 60 Ti 0.02074 0.12115 -0.82317 61 Ti 0.00444 0.02047 -4.35748 62 O -0.00014 -0.00277 -1.02431 63 O -0.00275 -0.00484 3.94774 64 O -0.49656 0.00048 -0.83446 65 O 0.49521 -0.01103 -0.82278 66 Ti 0.14696 -0.02825 -0.02519 67 Ti 0.55241 0.13206 3.92875 68 O -0.14545 -0.31582 -2.46631 69 O -0.01862 0.01687 0.02547 70 O -1.61625 0.30233 0.18260 71 O 1.04085 0.02317 1.04312 72 Ti -0.26952 0.40679 -0.46567 73 Ti 0.00220 -0.44547 -4.16018 74 O 0.00825 0.02072 -1.08653 75 O 0.00925 -0.04456 3.95065 76 O -0.21587 0.01105 -0.83563 77 O 0.19450 0.00967 -0.83373 78 Ti -0.14459 0.00738 0.00579 79 Ti 0.15514 0.62123 4.77619 80 O 0.05546 0.00045 -2.97887 81 O -0.00269 -0.03609 0.00225 82 O -0.95714 -0.16115 1.01946 83 O 1.52999 0.83582 0.40805 84 Ti 0.02314 -0.08281 -0.82039 85 Ti -0.01037 -0.01042 -4.35254 86 O 0.00279 0.00476 -1.01910 87 O 0.00414 0.00818 3.98244 88 O -0.48911 0.00225 -0.82139 89 O 0.50107 0.00385 -0.82021 90 Ti 0.14609 -0.01400 -0.06961 91 Ti 0.45770 0.32095 4.99034 92 O -0.01929 -0.02047 -2.83320 93 O -0.00181 0.01756 -0.00979 94 O -1.37498 0.16969 0.76485 95 O 0.88921 -0.14511 1.03116 96 Pt -0.00136 0.03448 0.00455 97 Pt -0.00519 -0.01623 0.00094 98 Pt -0.01249 -0.01604 -0.00816 99 Pt -0.03397 0.04848 0.00790 100 Pt -0.00399 0.00829 0.00769 101 Pt -0.01838 -0.02601 0.01056 102 Pt 0.01085 -0.01303 0.01042 103 Pt 0.00534 0.02164 0.01199 104 Pt 0.00104 0.02284 -0.04475 105 Pt 0.03861 0.00098 0.01840 106 Pt -0.00411 -0.03326 -0.02358 107 Pt 0.02686 -0.00246 0.00914 108 Pt 0.01315 -0.01060 -0.00009 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0847 0.0186 11.0274 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0034 0.0047 11.0255 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3630 2.9673 11.0421 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7964 2.9732 11.0331 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2123 5.9361 10.9895 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9096 5.9184 11.0485 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3290 8.9038 10.9297 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8797 8.9184 10.9237 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6264 0.5452 12.3349 97 Pt -2.3336 4.3542 12.2361 98 Pt -2.1734 2.5225 14.0838 99 Pt -0.9102 6.0711 13.4617 100 Pt 1.1812 0.3652 12.0362 101 Pt 0.0434 0.7877 14.3360 102 Pt 2.2212 1.8188 15.3395 103 Pt 1.1964 6.3998 11.8565 104 Pt 2.6713 2.5693 12.9446 105 Pt -0.1532 2.7465 12.2196 106 Pt -2.0246 4.6792 15.4610 107 Pt 0.1279 3.2674 15.5747 108 Pt 1.1101 4.5408 13.5556 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:48:01 -619.09349 3 5 iter: 2 16:48:21 -2.8 -618.88289 3 3 iter: 3 16:48:40 -3.0 -618.89918 3 2 iter: 4 16:48:59 -3.3 -618.90798 2 2 iter: 5 16:49:18 -3.4 -618.89265 3 2 iter: 6 16:49:37 -3.5 -618.90941 2 2 iter: 7 16:49:56 -3.5 -618.90485 2 2 iter: 8 16:50:15 -3.8 -618.89963 2 2 iter: 9 16:50:34 -4.0 -618.89946 2 2 iter: 10 16:50:52 -4.1 -618.90046 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -283.27265 Potential: +197.44027 External: +0.00000 XC: -548.70296 Entropy (-ST): -1.17747 Local: +16.22362 ------------------------- Free Energy: -619.48919 Zero Kelvin: -618.90046 Fermi Level: -4.65497 Total Charge: -0.000000 electrons Dipole Moment: [-74.43249011 -94.01728552 0.60881234] Forces in eV/Ang: 0 Ti -0.05219 0.17735 0.72473 1 Ti 0.00865 0.38404 -4.18333 2 O -0.01387 -0.15666 -1.17420 3 O 0.06989 -0.11090 3.70971 4 O -0.21261 -0.00979 -0.83499 5 O 0.20567 -0.01394 -0.82655 6 Ti -0.14912 0.01665 -0.03104 7 Ti -0.44398 -0.60687 4.98062 8 O 0.14571 0.19754 -2.42231 9 O -0.04199 -0.05029 -0.03153 10 O -1.06153 0.29762 1.14209 11 O 1.08879 -0.61172 0.46066 12 Ti 0.08434 -0.15574 -0.87233 13 Ti -0.01140 -0.01236 -4.36836 14 O 0.00056 0.00424 -1.02096 15 O -0.00072 0.00881 3.97676 16 O -0.48752 0.00476 -0.81156 17 O 0.50001 0.01269 -0.82557 18 Ti 0.14961 0.03847 -0.05816 19 Ti 0.31837 -0.53059 4.73318 20 O -0.07796 0.25978 -2.37216 21 O 0.04484 0.04892 0.18999 22 O -1.09726 -0.20848 0.78004 23 O 0.93379 0.22647 1.05915 24 Ti 0.32841 0.18363 0.54581 25 Ti 0.00165 0.27269 -3.81542 26 O 0.01500 -0.00785 -1.22341 27 O -0.02601 -0.02194 3.46349 28 O -0.14963 -0.00801 -0.86475 29 O 0.15106 -0.00532 -0.85632 30 Ti -0.18113 0.00640 -0.12416 31 Ti -0.55068 -0.14103 4.16291 32 O 0.10784 -0.07160 -2.18914 33 O 0.05353 -0.03243 -0.11018 34 O -1.23824 -0.13696 1.16192 35 O 1.83521 0.44376 -0.35795 36 Ti 0.08917 0.12830 -0.85203 37 Ti 0.00227 -0.00099 -4.37334 38 O -0.00029 -0.00537 -1.01836 39 O -0.00945 -0.01137 3.99924 40 O -0.49110 0.00240 -0.82995 41 O 0.49363 0.00465 -0.82768 42 Ti 0.16731 -0.00085 -0.13534 43 Ti 0.52492 0.08344 4.36452 44 O -0.12716 0.01374 -2.36616 45 O 0.00919 -0.08293 -0.00654 46 O -1.89106 -0.09492 0.00973 47 O 1.11729 -0.09681 1.07618 48 Ti -0.36821 -1.04408 0.69250 49 Ti 0.00115 -0.21382 -3.77807 50 O -0.01477 0.14785 -1.18118 51 O 0.09356 0.18101 3.64446 52 O -0.14980 0.00223 -0.86414 53 O 0.15754 0.00432 -0.86856 54 Ti -0.15573 -0.02893 0.01902 55 Ti -0.68283 0.18406 4.45765 56 O 0.08646 -0.16773 -2.60714 57 O -0.04391 -0.00497 0.07757 58 O -1.07052 0.00610 1.09519 59 O 1.69114 -0.42089 0.11336 60 Ti 0.01045 0.12016 -0.81780 61 Ti 0.00166 0.02201 -4.35739 62 O 0.00003 -0.00285 -1.02554 63 O -0.00174 -0.00474 3.94707 64 O -0.49387 0.00113 -0.83398 65 O 0.49528 -0.01418 -0.82463 66 Ti 0.14531 -0.02583 -0.03120 67 Ti 0.55746 0.26727 4.01446 68 O -0.13903 -0.28964 -2.43712 69 O 0.04834 -0.03252 -0.13818 70 O -1.62233 0.30863 0.20342 71 O 1.02299 0.01919 1.02729 72 Ti -0.26792 0.38443 -0.46267 73 Ti 0.00416 -0.44740 -4.16064 74 O 0.00790 0.02391 -1.08614 75 O 0.00926 -0.04221 3.95510 76 O -0.22025 0.01533 -0.83614 77 O 0.19747 0.00912 -0.83371 78 Ti -0.14158 0.00093 0.00263 79 Ti 0.16116 0.51641 4.67971 80 O 0.05723 0.02872 -2.97473 81 O 0.01503 0.20310 -0.00113 82 O -0.93288 -0.15508 1.01036 83 O 1.50369 0.82973 0.39757 84 Ti 0.02882 -0.09607 -0.82085 85 Ti -0.01157 -0.01176 -4.35247 86 O 0.00262 0.00607 -1.02028 87 O 0.00381 0.00934 3.98381 88 O -0.48735 0.00141 -0.82181 89 O 0.50077 0.00769 -0.82115 90 Ti 0.14298 -0.01355 -0.06623 91 Ti 0.42970 0.27948 5.05293 92 O -0.01484 -0.01332 -2.84632 93 O 0.01426 -0.09719 0.07425 94 O -1.40480 0.16866 0.77872 95 O 0.89798 -0.13588 1.02606 96 Pt 0.01166 -0.04460 -0.04604 97 Pt 0.03281 -0.01408 -0.10092 98 Pt 0.06365 -0.06158 -0.06006 99 Pt 0.09993 -0.10170 -0.06877 100 Pt -0.04683 -0.03705 0.00241 101 Pt -0.02295 0.04664 -0.06766 102 Pt 0.05833 -0.00503 -0.00508 103 Pt -0.02633 -0.02109 0.01479 104 Pt -0.05553 0.03041 0.10103 105 Pt -0.10287 -0.00707 -0.00445 106 Pt 0.00129 0.10621 0.08549 107 Pt -0.07009 -0.04920 0.05721 108 Pt 0.03056 0.10352 -0.09428 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0744 0.0154 11.0251 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0078 0.0020 11.0328 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3656 2.9630 11.0385 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7949 2.9630 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9362 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9203 5.9159 11.0407 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3329 8.9141 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8815 8.9120 10.9264 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6277 0.5345 12.3430 97 Pt -2.3330 4.3464 12.2275 98 Pt -2.1694 2.5321 14.0912 99 Pt -0.9039 6.0539 13.4510 100 Pt 1.1721 0.3598 12.0345 101 Pt 0.0466 0.7979 14.3352 102 Pt 2.2236 1.8239 15.3473 103 Pt 1.1974 6.3896 11.8542 104 Pt 2.6731 2.5574 12.9491 105 Pt -0.1652 2.7382 12.2129 106 Pt -2.0189 4.6975 15.4713 107 Pt 0.1223 3.2671 15.5807 108 Pt 1.1115 4.5268 13.5469 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:51:53 -618.89370 3 5 iter: 2 16:52:13 -3.2 -618.92237 3 2 iter: 3 16:52:32 -3.4 -618.91139 2 2 iter: 4 16:52:51 -3.5 -618.91209 2 2 iter: 5 16:53:10 -3.6 -618.91556 2 2 iter: 6 16:53:29 -3.7 -618.90374 2 2 iter: 7 16:53:48 -3.7 -618.91924 3 2 iter: 8 16:54:07 -3.9 -618.91673 2 2 iter: 9 16:54:26 -4.2 -618.91465 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.92630 Potential: +196.27278 External: +0.00000 XC: -548.89566 Entropy (-ST): -1.17395 Local: +16.22150 ------------------------- Free Energy: -619.50163 Zero Kelvin: -618.91465 Fermi Level: -4.65359 Total Charge: -0.000000 electrons Dipole Moment: [-73.27508634 -93.60253457 0.61091172] Forces in eV/Ang: 0 Ti -0.05871 0.18134 0.70515 1 Ti 0.00999 0.39113 -4.17986 2 O -0.01399 -0.15821 -1.17619 3 O 0.06848 -0.11222 3.70245 4 O -0.21081 -0.01248 -0.83668 5 O 0.20251 -0.01442 -0.82733 6 Ti -0.14973 0.01632 -0.00683 7 Ti -0.44888 -0.53380 4.89702 8 O 0.15114 0.20339 -2.43492 9 O -0.01571 -0.00420 -0.00809 10 O -1.03718 0.30585 1.13605 11 O 1.06484 -0.63149 0.44479 12 Ti 0.07059 -0.15187 -0.87246 13 Ti -0.01335 -0.01003 -4.36741 14 O 0.00066 0.00384 -1.02095 15 O 0.00027 0.00834 3.97567 16 O -0.48764 0.00471 -0.81189 17 O 0.50141 0.01048 -0.82703 18 Ti 0.15119 0.03952 -0.06089 19 Ti 0.32774 -0.55225 4.84105 20 O -0.07929 0.25610 -2.35618 21 O 0.00836 0.02043 0.04276 22 O -1.10779 -0.22081 0.77619 23 O 0.94714 0.22183 1.06721 24 Ti 0.33788 0.16697 0.51788 25 Ti 0.00253 0.27044 -3.80840 26 O 0.01523 -0.00548 -1.22507 27 O -0.02675 -0.02111 3.45726 28 O -0.14714 -0.00518 -0.86645 29 O 0.14778 -0.00640 -0.85700 30 Ti -0.18238 0.00054 -0.12573 31 Ti -0.57128 -0.20785 4.13927 32 O 0.10681 -0.05974 -2.20059 33 O 0.02388 -0.01675 -0.01566 34 O -1.22647 -0.14667 1.16187 35 O 1.83072 0.45010 -0.36209 36 Ti 0.08769 0.11799 -0.85445 37 Ti 0.00080 -0.00230 -4.37221 38 O -0.00037 -0.00426 -1.01824 39 O -0.00951 -0.01034 4.00042 40 O -0.49124 0.00132 -0.82973 41 O 0.49446 0.00742 -0.82901 42 Ti 0.16900 -0.00019 -0.13162 43 Ti 0.54184 -0.03290 4.38228 44 O -0.12503 0.02419 -2.37554 45 O 0.00322 -0.00931 0.00806 46 O -1.90087 -0.10450 0.00288 47 O 1.11090 -0.10721 1.07341 48 Ti -0.39015 -1.04064 0.66893 49 Ti -0.00120 -0.21922 -3.77611 50 O -0.01478 0.14887 -1.18202 51 O 0.09535 0.18073 3.64818 52 O -0.14611 0.00500 -0.86337 53 O 0.15561 0.00446 -0.86922 54 Ti -0.15669 -0.02804 0.00212 55 Ti -0.68890 0.16431 4.48363 56 O 0.08824 -0.16046 -2.58860 57 O -0.00895 0.00172 0.02801 58 O -1.07613 0.01465 1.09691 59 O 1.70358 -0.43094 0.10382 60 Ti 0.01818 0.12036 -0.82424 61 Ti 0.00418 0.02020 -4.35811 62 O -0.00018 -0.00239 -1.02531 63 O -0.00252 -0.00451 3.95001 64 O -0.49515 0.00108 -0.83432 65 O 0.49432 -0.01178 -0.82336 66 Ti 0.14582 -0.02787 -0.02749 67 Ti 0.54929 0.16768 3.95558 68 O -0.14378 -0.31031 -2.45622 69 O -0.00104 -0.00840 -0.02944 70 O -1.61839 0.30484 0.18904 71 O 1.03537 0.02249 1.03831 72 Ti -0.26709 0.39750 -0.46708 73 Ti 0.00260 -0.44594 -4.16158 74 O 0.00809 0.02120 -1.08707 75 O 0.00921 -0.04402 3.95459 76 O -0.21729 0.01218 -0.83572 77 O 0.19564 0.00961 -0.83385 78 Ti -0.14280 0.00645 0.00494 79 Ti 0.15626 0.59230 4.75336 80 O 0.05531 0.00910 -2.97752 81 O 0.00707 0.05790 -0.00319 82 O -0.94885 -0.15923 1.01693 83 O 1.52048 0.83351 0.40429 84 Ti 0.02447 -0.08875 -0.82314 85 Ti -0.01038 -0.01100 -4.35355 86 O 0.00266 0.00484 -1.02012 87 O 0.00399 0.00842 3.98520 88 O -0.48819 0.00207 -0.82167 89 O 0.50031 0.00481 -0.82050 90 Ti 0.14444 -0.01448 -0.06683 91 Ti 0.44674 0.30642 5.00272 92 O -0.01733 -0.02016 -2.83820 93 O 0.00146 -0.02942 0.01453 94 O -1.38368 0.16951 0.76890 95 O 0.89110 -0.14257 1.03003 96 Pt -0.00905 0.01158 0.01112 97 Pt -0.03423 -0.00549 -0.00560 98 Pt -0.00794 -0.02005 -0.00439 99 Pt -0.00885 0.02150 -0.00505 100 Pt 0.00178 0.00559 0.00011 101 Pt -0.01573 -0.00060 -0.00064 102 Pt 0.00764 -0.02625 0.00473 103 Pt 0.00491 0.01890 0.00336 104 Pt -0.02583 0.01732 -0.03146 105 Pt 0.03594 -0.01655 0.01363 106 Pt -0.01401 -0.02111 -0.02704 107 Pt -0.00667 -0.02068 0.00311 108 Pt 0.01022 -0.00275 -0.02767 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0773 0.0160 11.0249 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0068 0.0045 11.0348 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3667 2.9633 11.0380 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7959 2.9651 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2091 5.9366 10.9929 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9170 5.9153 11.0412 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3322 8.9155 10.9294 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8814 8.9121 10.9260 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6262 0.5347 12.3397 97 Pt -2.3371 4.3466 12.2320 98 Pt -2.1781 2.5235 14.0872 99 Pt -0.9076 6.0633 13.4504 100 Pt 1.1765 0.3586 12.0377 101 Pt 0.0428 0.7903 14.3381 102 Pt 2.2181 1.8198 15.3463 103 Pt 1.1979 6.3964 11.8552 104 Pt 2.6680 2.5607 12.9463 105 Pt -0.1630 2.7375 12.2165 106 Pt -2.0286 4.6894 15.4576 107 Pt 0.1196 3.2677 15.5741 108 Pt 1.1090 4.5322 13.5451 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti O Pt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:55:27 -618.88378 3 4 iter: 2 16:55:46 -3.3 -618.92626 3 2 iter: 3 16:56:05 -3.6 -618.91679 2 1 iter: 4 16:56:24 -3.7 -618.89439 3 2 iter: 5 16:56:43 -3.6 -618.90407 2 1 iter: 6 16:57:02 -3.9 -618.92400 3 2 iter: 7 16:57:20 -3.7 -618.92261 2 1 iter: 8 16:57:39 -3.8 -618.91159 2 2 iter: 9 16:57:58 -4.4 -618.90842 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.28506 Potential: +196.55534 External: +0.00000 XC: -548.80833 Entropy (-ST): -1.18507 Local: +16.22216 ------------------------- Free Energy: -619.50096 Zero Kelvin: -618.90842 Fermi Level: -4.65214 Total Charge: -0.000000 electrons Dipole Moment: [-73.05579291 -94.04089044 0.60455115] Forces in eV/Ang: 0 Ti -0.04422 0.18797 0.71979 1 Ti 0.01071 0.38808 -4.18180 2 O -0.01404 -0.15740 -1.17516 3 O 0.06825 -0.11226 3.70463 4 O -0.21301 -0.01251 -0.83641 5 O 0.20406 -0.01408 -0.82651 6 Ti -0.14916 0.01682 -0.00737 7 Ti -0.44563 -0.53098 4.89133 8 O 0.14961 0.20631 -2.43526 9 O -0.03003 -0.00266 0.00014 10 O -1.03617 0.30506 1.13475 11 O 1.06192 -0.62427 0.44799 12 Ti 0.06697 -0.15132 -0.87075 13 Ti -0.01395 -0.01022 -4.36839 14 O 0.00078 0.00382 -1.02107 15 O 0.00058 0.00836 3.97443 16 O -0.48717 0.00490 -0.81126 17 O 0.50164 0.01023 -0.82693 18 Ti 0.15063 0.04003 -0.06663 19 Ti 0.32692 -0.52892 4.85569 20 O -0.07846 0.25461 -2.34466 21 O 0.01198 0.00230 0.01342 22 O -1.11320 -0.21584 0.77937 23 O 0.95402 0.22336 1.06762 24 Ti 0.33347 0.16433 0.53590 25 Ti 0.00310 0.27072 -3.81183 26 O 0.01511 -0.00588 -1.22395 27 O -0.02656 -0.02066 3.45876 28 O -0.14968 -0.00523 -0.86621 29 O 0.14979 -0.00721 -0.85643 30 Ti -0.18175 0.00034 -0.12659 31 Ti -0.56743 -0.20714 4.12708 32 O 0.10660 -0.05956 -2.20111 33 O 0.01097 -0.00715 0.00528 34 O -1.22656 -0.14596 1.16001 35 O 1.82555 0.44947 -0.35826 36 Ti 0.08704 0.11884 -0.85198 37 Ti 0.00031 -0.00196 -4.37312 38 O -0.00031 -0.00448 -1.01840 39 O -0.00947 -0.01056 3.99887 40 O -0.49098 0.00062 -0.82950 41 O 0.49480 0.00733 -0.82895 42 Ti 0.16830 0.00046 -0.13218 43 Ti 0.53553 -0.01095 4.38825 44 O -0.12575 0.02246 -2.37397 45 O -0.00784 -0.02407 0.01078 46 O -1.89541 -0.10352 0.00323 47 O 1.11513 -0.10535 1.07384 48 Ti -0.38671 -1.04112 0.68189 49 Ti -0.00118 -0.21854 -3.77943 50 O -0.01477 0.14820 -1.18113 51 O 0.09532 0.18084 3.64880 52 O -0.14820 0.00555 -0.86284 53 O 0.15773 0.00448 -0.86899 54 Ti -0.15610 -0.02818 -0.00195 55 Ti -0.68578 0.17933 4.48485 56 O 0.08747 -0.16042 -2.58440 57 O -0.00747 0.00421 0.01001 58 O -1.07776 0.01505 1.09583 59 O 1.70098 -0.42555 0.11293 60 Ti 0.02017 0.11840 -0.82201 61 Ti 0.00405 0.02021 -4.35887 62 O -0.00013 -0.00237 -1.02540 63 O -0.00256 -0.00444 3.94854 64 O -0.49513 0.00108 -0.83424 65 O 0.49428 -0.01122 -0.82313 66 Ti 0.14545 -0.02856 -0.02810 67 Ti 0.55407 0.18485 3.95319 68 O -0.14176 -0.30415 -2.45359 69 O 0.01729 -0.00252 -0.02891 70 O -1.61547 0.30604 0.19689 71 O 1.03243 0.02034 1.03579 72 Ti -0.26528 0.39617 -0.46329 73 Ti 0.00278 -0.44417 -4.16306 74 O 0.00798 0.02169 -1.08647 75 O 0.00894 -0.04376 3.95357 76 O -0.21915 0.01201 -0.83542 77 O 0.19731 0.01027 -0.83328 78 Ti -0.14229 0.00651 0.00402 79 Ti 0.15905 0.59462 4.76273 80 O 0.05642 0.01031 -2.97704 81 O 0.00816 0.02725 -0.00069 82 O -0.95286 -0.15687 1.01732 83 O 1.52409 0.83714 0.40011 84 Ti 0.02236 -0.08875 -0.82097 85 Ti -0.01066 -0.01123 -4.35434 86 O 0.00274 0.00510 -1.02017 87 O 0.00426 0.00859 3.98384 88 O -0.48794 0.00264 -0.82124 89 O 0.50027 0.00476 -0.82038 90 Ti 0.14392 -0.01500 -0.07333 91 Ti 0.44168 0.29129 5.00572 92 O -0.01712 -0.01764 -2.83634 93 O 0.00372 -0.01460 0.02456 94 O -1.38733 0.16694 0.77044 95 O 0.89357 -0.14069 1.02815 96 Pt 0.01476 -0.00572 -0.01492 97 Pt 0.02612 0.00839 -0.04196 98 Pt 0.05173 -0.05047 -0.04456 99 Pt 0.03207 -0.06768 -0.03423 100 Pt -0.02800 -0.00424 0.00181 101 Pt -0.03160 0.02598 -0.03665 102 Pt 0.02404 0.01441 -0.04058 103 Pt -0.01233 0.00100 -0.00585 104 Pt -0.02213 0.00823 0.03061 105 Pt -0.02898 0.00523 0.02007 106 Pt 0.01835 0.03582 0.02402 107 Pt -0.03092 -0.02513 0.00089 108 Pt -0.01167 0.03925 -0.01889 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0753 0.0156 11.0251 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0075 0.0027 11.0334 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3659 2.9631 11.0384 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7952 2.9636 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2086 5.9363 10.9925 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9194 5.9157 11.0408 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3327 8.9145 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8814 8.9120 10.9263 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6273 0.5346 12.3421 97 Pt -2.3341 4.3464 12.2288 98 Pt -2.1719 2.5297 14.0900 99 Pt -0.9050 6.0566 13.4508 100 Pt 1.1733 0.3595 12.0354 101 Pt 0.0455 0.7958 14.3360 102 Pt 2.2220 1.8228 15.3470 103 Pt 1.1975 6.3915 11.8545 104 Pt 2.6716 2.5583 12.9483 105 Pt -0.1646 2.7380 12.2139 106 Pt -2.0216 4.6952 15.4674 107 Pt 0.1216 3.2673 15.5788 108 Pt 1.1108 4.5283 13.5464 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:58:59 -619.07386 3 4 iter: 2 16:59:18 -2.9 -618.88098 3 3 iter: 3 16:59:37 -3.2 -618.90432 3 2 iter: 4 16:59:56 -3.9 -618.91119 2 1 iter: 5 17:00:15 -4.0 -618.91035 2 1 iter: 6 17:00:34 -4.1 -618.90745 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -282.50617 Potential: +196.82357 External: +0.00000 XC: -548.85288 Entropy (-ST): -1.18537 Local: +16.22073 ------------------------- Free Energy: -619.50014 Zero Kelvin: -618.90745 Fermi Level: -4.65336 Total Charge: -0.000000 electrons Dipole Moment: [-73.2180587 -93.72793224 0.60624263] Forces in eV/Ang: 0 Ti -0.05403 0.18484 0.71346 1 Ti 0.01018 0.39049 -4.17977 2 O -0.01400 -0.15815 -1.17577 3 O 0.06868 -0.11230 3.70119 4 O -0.21109 -0.01249 -0.83652 5 O 0.20259 -0.01428 -0.82705 6 Ti -0.15039 0.01689 -0.00666 7 Ti -0.44844 -0.53582 4.90099 8 O 0.15092 0.20317 -2.43587 9 O -0.01529 -0.00346 -0.00502 10 O -1.03665 0.30567 1.13556 11 O 1.06455 -0.62960 0.44612 12 Ti 0.06915 -0.15166 -0.87129 13 Ti -0.01350 -0.01007 -4.36789 14 O 0.00072 0.00384 -1.02119 15 O 0.00039 0.00837 3.97477 16 O -0.48750 0.00481 -0.81168 17 O 0.50153 0.01036 -0.82695 18 Ti 0.15176 0.03980 -0.06278 19 Ti 0.32868 -0.54512 4.84435 20 O -0.07946 0.25460 -2.35420 21 O -0.00511 0.00601 0.01741 22 O -1.11072 -0.22001 0.77560 23 O 0.94963 0.22233 1.06697 24 Ti 0.33450 0.16576 0.52781 25 Ti 0.00270 0.27055 -3.80875 26 O 0.01523 -0.00560 -1.22479 27 O -0.02666 -0.02095 3.45505 28 O -0.14740 -0.00520 -0.86632 29 O 0.14797 -0.00682 -0.85674 30 Ti -0.18302 0.00038 -0.12489 31 Ti -0.57091 -0.20517 4.13674 32 O 0.10699 -0.06004 -2.20253 33 O 0.03120 -0.01612 -0.00312 34 O -1.22610 -0.14646 1.16127 35 O 1.83039 0.44899 -0.35949 36 Ti 0.08771 0.11817 -0.85290 37 Ti 0.00074 -0.00220 -4.37270 38 O -0.00038 -0.00442 -1.01848 39 O -0.00950 -0.01045 3.99927 40 O -0.49113 0.00100 -0.82957 41 O 0.49456 0.00743 -0.82892 42 Ti 0.16939 0.00009 -0.13108 43 Ti 0.54159 -0.02618 4.38897 44 O -0.12532 0.02362 -2.37716 45 O 0.00015 -0.02525 -0.00391 46 O -1.89955 -0.10369 0.00350 47 O 1.11177 -0.10686 1.07315 48 Ti -0.39023 -1.04293 0.67568 49 Ti -0.00131 -0.21908 -3.77624 50 O -0.01474 0.14881 -1.18159 51 O 0.09538 0.18084 3.64675 52 O -0.14617 0.00526 -0.86310 53 O 0.15593 0.00442 -0.86913 54 Ti -0.15726 -0.02820 0.00144 55 Ti -0.68922 0.16570 4.48477 56 O 0.08818 -0.16087 -2.58854 57 O -0.01105 -0.00188 0.02191 58 O -1.07633 0.01453 1.09640 59 O 1.70329 -0.42862 0.10754 60 Ti 0.01898 0.11957 -0.82254 61 Ti 0.00429 0.02029 -4.35841 62 O -0.00021 -0.00239 -1.02548 63 O -0.00256 -0.00448 3.94894 64 O -0.49520 0.00106 -0.83428 65 O 0.49418 -0.01150 -0.82323 66 Ti 0.14634 -0.02833 -0.02692 67 Ti 0.55278 0.17349 3.95558 68 O -0.14368 -0.30852 -2.45622 69 O 0.00329 -0.00546 -0.02575 70 O -1.61937 0.30502 0.19491 71 O 1.03398 0.02190 1.03743 72 Ti -0.26603 0.39741 -0.46480 73 Ti 0.00259 -0.44557 -4.16122 74 O 0.00810 0.02145 -1.08691 75 O 0.00904 -0.04384 3.95361 76 O -0.21742 0.01210 -0.83565 77 O 0.19582 0.01000 -0.83367 78 Ti -0.14331 0.00642 0.00520 79 Ti 0.15624 0.58799 4.75363 80 O 0.05551 0.00980 -2.97810 81 O 0.00874 0.03069 -0.00300 82 O -0.95019 -0.15841 1.01683 83 O 1.52259 0.83542 0.39962 84 Ti 0.02378 -0.08863 -0.82146 85 Ti -0.01033 -0.01114 -4.35382 86 O 0.00269 0.00503 -1.02031 87 O 0.00408 0.00854 3.98415 88 O -0.48811 0.00240 -0.82150 89 O 0.50024 0.00480 -0.82045 90 Ti 0.14488 -0.01476 -0.06815 91 Ti 0.44585 0.30330 5.00432 92 O -0.01704 -0.02047 -2.83977 93 O 0.00184 -0.01922 0.01724 94 O -1.38578 0.16899 0.76882 95 O 0.89165 -0.14184 1.02932 96 Pt -0.00446 -0.00074 0.00388 97 Pt 0.00990 0.00015 -0.01504 98 Pt 0.01312 -0.03134 -0.01458 99 Pt 0.01640 -0.02856 -0.00447 100 Pt -0.01589 0.00379 0.00133 101 Pt -0.01593 0.01296 -0.01979 102 Pt 0.02033 -0.00035 -0.00493 103 Pt 0.00274 0.00682 0.00547 104 Pt -0.03192 0.02851 0.00837 105 Pt -0.00257 -0.01207 0.01536 106 Pt -0.00480 0.01321 0.01549 107 Pt -0.00920 -0.01878 0.01715 108 Pt 0.01222 0.01662 -0.02002 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0745 0.0154 11.0251 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0078 0.0021 11.0329 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3656 2.9630 11.0385 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7949 2.9630 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9362 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9203 5.9159 11.0407 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3329 8.9141 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8815 8.9120 10.9264 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6277 0.5345 12.3430 97 Pt -2.3330 4.3464 12.2276 98 Pt -2.1696 2.5319 14.0911 99 Pt -0.9040 6.0541 13.4510 100 Pt 1.1722 0.3598 12.0345 101 Pt 0.0465 0.7978 14.3353 102 Pt 2.2235 1.8238 15.3473 103 Pt 1.1974 6.3898 11.8542 104 Pt 2.6730 2.5575 12.9491 105 Pt -0.1651 2.7382 12.2129 106 Pt -2.0190 4.6974 15.4711 107 Pt 0.1223 3.2671 15.5805 108 Pt 1.1114 4.5269 13.5469 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:01:34 -619.14436 3 4 iter: 2 17:01:54 -2.8 -618.88388 3 3 iter: 3 17:02:13 -3.2 -618.90319 3 2 iter: 4 17:02:32 -3.9 -618.90906 2 1 iter: 5 17:02:51 -4.1 -618.90845 2 1 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.96515 Potential: +196.31013 External: +0.00000 XC: -548.88782 Entropy (-ST): -1.17525 Local: +16.22201 ------------------------- Free Energy: -619.49607 Zero Kelvin: -618.90845 Fermi Level: -4.65596 Total Charge: -0.000000 electrons Dipole Moment: [-73.27603346 -93.61107615 0.61235235] Forces in eV/Ang: 0 Ti -0.06076 0.18007 0.71009 1 Ti 0.00927 0.38989 -4.17894 2 O -0.01393 -0.15731 -1.17539 3 O 0.06889 -0.11158 3.69946 4 O -0.21162 -0.01218 -0.83640 5 O 0.20368 -0.01415 -0.82718 6 Ti -0.15047 0.01617 -0.01133 7 Ti -0.44894 -0.53936 4.90446 8 O 0.15100 0.20305 -2.43333 9 O -0.01466 -0.00259 -0.00899 10 O -1.03767 0.30598 1.13596 11 O 1.06579 -0.63085 0.44464 12 Ti 0.06963 -0.15221 -0.87052 13 Ti -0.01253 -0.01107 -4.36843 14 O 0.00071 0.00452 -1.02084 15 O 0.00037 0.00884 3.97434 16 O -0.48833 0.00501 -0.81177 17 O 0.50205 0.01069 -0.82679 18 Ti 0.15144 0.03783 -0.06294 19 Ti 0.33012 -0.55545 4.83669 20 O -0.07943 0.25535 -2.35496 21 O 0.00126 0.01913 0.02842 22 O -1.10841 -0.22053 0.77559 23 O 0.94824 0.22216 1.06717 24 Ti 0.33255 0.16759 0.52264 25 Ti 0.00241 0.26993 -3.80840 26 O 0.01529 -0.00573 -1.22431 27 O -0.02656 -0.02116 3.45402 28 O -0.14847 -0.00548 -0.86624 29 O 0.14932 -0.00618 -0.85691 30 Ti -0.18317 0.00129 -0.12631 31 Ti -0.56963 -0.20118 4.14072 32 O 0.10724 -0.05966 -2.19931 33 O 0.02511 -0.01495 -0.00597 34 O -1.22725 -0.14654 1.16171 35 O 1.83164 0.45004 -0.36238 36 Ti 0.08657 0.11772 -0.85243 37 Ti 0.00108 -0.00269 -4.37359 38 O -0.00033 -0.00436 -1.01800 39 O -0.00941 -0.01032 3.99940 40 O -0.49223 0.00156 -0.82963 41 O 0.49566 0.00718 -0.82884 42 Ti 0.16942 -0.00059 -0.13171 43 Ti 0.54353 -0.02324 4.38287 44 O -0.12553 0.02297 -2.37493 45 O 0.00120 -0.01012 0.00288 46 O -1.90038 -0.10445 0.00262 47 O 1.11108 -0.10726 1.07339 48 Ti -0.39330 -1.04150 0.67388 49 Ti -0.00084 -0.21788 -3.77586 50 O -0.01474 0.14828 -1.18138 51 O 0.09554 0.18042 3.64497 52 O -0.14739 0.00509 -0.86324 53 O 0.15699 0.00441 -0.86918 54 Ti -0.15726 -0.02816 0.00123 55 Ti -0.68746 0.15980 4.47922 56 O 0.08795 -0.16011 -2.58712 57 O -0.00592 0.00078 0.02246 58 O -1.07634 0.01436 1.09680 59 O 1.70388 -0.43114 0.10463 60 Ti 0.01671 0.11964 -0.82176 61 Ti 0.00368 0.02083 -4.35932 62 O -0.00014 -0.00292 -1.02519 63 O -0.00239 -0.00474 3.94846 64 O -0.49605 0.00099 -0.83436 65 O 0.49550 -0.01171 -0.82328 66 Ti 0.14628 -0.02765 -0.02853 67 Ti 0.55299 0.16947 3.95551 68 O -0.14370 -0.30842 -2.45567 69 O 0.00083 -0.00298 -0.02610 70 O -1.61845 0.30436 0.19023 71 O 1.03557 0.02231 1.03829 72 Ti -0.26889 0.39938 -0.46433 73 Ti 0.00267 -0.44547 -4.16066 74 O 0.00815 0.02142 -1.08635 75 O 0.00931 -0.04389 3.95203 76 O -0.21826 0.01253 -0.83564 77 O 0.19682 0.00945 -0.83373 78 Ti -0.14349 0.00543 0.00315 79 Ti 0.15730 0.59055 4.74766 80 O 0.05562 0.00891 -2.97585 81 O 0.00702 0.03972 -0.00276 82 O -0.94988 -0.15901 1.01684 83 O 1.52217 0.83380 0.40346 84 Ti 0.02339 -0.08806 -0.82169 85 Ti -0.01059 -0.01017 -4.35449 86 O 0.00269 0.00493 -1.01997 87 O 0.00406 0.00850 3.98418 88 O -0.48885 0.00192 -0.82159 89 O 0.50107 0.00514 -0.82043 90 Ti 0.14483 -0.01346 -0.06750 91 Ti 0.44834 0.30897 5.00590 92 O -0.01755 -0.01985 -2.83697 93 O 0.00173 -0.02101 0.01395 94 O -1.38457 0.16905 0.76872 95 O 0.89237 -0.14219 1.02985 96 Pt -0.00661 0.00956 -0.00079 97 Pt -0.00430 -0.01037 -0.02164 98 Pt 0.01009 -0.02491 -0.01423 99 Pt 0.00608 0.00228 -0.00705 100 Pt -0.00997 0.00176 0.00429 101 Pt -0.01257 0.00664 -0.01768 102 Pt 0.01664 -0.01280 -0.00058 103 Pt 0.00098 0.01168 0.00876 104 Pt -0.02267 0.02158 -0.01005 105 Pt 0.00821 -0.01034 0.01661 106 Pt -0.00508 0.00038 -0.00213 107 Pt -0.00659 -0.01760 0.01510 108 Pt 0.01326 0.01350 -0.02694 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0744 0.0154 11.0251 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0078 0.0020 11.0328 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3656 2.9630 11.0385 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7949 2.9630 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9362 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9203 5.9159 11.0407 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3329 8.9141 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8815 8.9120 10.9264 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6277 0.5345 12.3430 97 Pt -2.3330 4.3464 12.2275 98 Pt -2.1694 2.5321 14.0912 99 Pt -0.9039 6.0539 13.4510 100 Pt 1.1721 0.3598 12.0345 101 Pt 0.0466 0.7979 14.3352 102 Pt 2.2236 1.8239 15.3473 103 Pt 1.1974 6.3896 11.8542 104 Pt 2.6731 2.5574 12.9491 105 Pt -0.1652 2.7382 12.2129 106 Pt -2.0189 4.6975 15.4713 107 Pt 0.1223 3.2671 15.5807 108 Pt 1.1115 4.5268 13.5469 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:03:51 -618.88880 2 3 iter: 2 17:04:11 -3.4 -618.92195 3 2 iter: 3 17:04:29 -3.7 -618.91552 2 1 iter: 4 17:04:48 -4.0 -618.90733 2 1 iter: 5 17:05:07 -4.0 -618.91427 2 1 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.87576 Potential: +196.21721 External: +0.00000 XC: -548.89158 Entropy (-ST): -1.17415 Local: +16.22292 ------------------------- Free Energy: -619.50135 Zero Kelvin: -618.91427 Fermi Level: -4.65507 Total Charge: -0.000000 electrons Dipole Moment: [-73.27662234 -93.60485513 0.61490184] Forces in eV/Ang: 0 Ti -0.05864 0.18117 0.70484 1 Ti 0.00989 0.39169 -4.17880 2 O -0.01406 -0.15830 -1.17632 3 O 0.06854 -0.11233 3.70350 4 O -0.21007 -0.01241 -0.83665 5 O 0.20177 -0.01442 -0.82735 6 Ti -0.14977 0.01648 -0.00638 7 Ti -0.45056 -0.53783 4.90148 8 O 0.15085 0.20345 -2.43537 9 O -0.01665 -0.00176 -0.00913 10 O -1.03706 0.30622 1.13626 11 O 1.06541 -0.63044 0.44514 12 Ti 0.07094 -0.15213 -0.87301 13 Ti -0.01331 -0.00989 -4.36724 14 O 0.00066 0.00375 -1.02076 15 O 0.00024 0.00825 3.97619 16 O -0.48758 0.00473 -0.81186 17 O 0.50116 0.01052 -0.82698 18 Ti 0.15181 0.03958 -0.06043 19 Ti 0.32954 -0.55153 4.84130 20 O -0.07955 0.25671 -2.35660 21 O 0.00569 0.02445 0.03632 22 O -1.10809 -0.22015 0.77642 23 O 0.94698 0.22233 1.06707 24 Ti 0.33622 0.16731 0.51814 25 Ti 0.00229 0.27044 -3.80775 26 O 0.01522 -0.00566 -1.22529 27 O -0.02677 -0.02124 3.45786 28 O -0.14646 -0.00542 -0.86644 29 O 0.14703 -0.00650 -0.85702 30 Ti -0.18244 0.00106 -0.12518 31 Ti -0.57275 -0.20397 4.13864 32 O 0.10735 -0.06022 -2.20108 33 O 0.02018 -0.01324 -0.00459 34 O -1.22648 -0.14668 1.16207 35 O 1.83101 0.44933 -0.36172 36 Ti 0.08800 0.11813 -0.85472 37 Ti 0.00094 -0.00211 -4.37218 38 O -0.00041 -0.00444 -1.01806 39 O -0.00956 -0.01046 4.00122 40 O -0.49112 0.00127 -0.82964 41 O 0.49416 0.00726 -0.82899 42 Ti 0.16964 -0.00001 -0.13081 43 Ti 0.54369 -0.02867 4.38442 44 O -0.12552 0.02410 -2.37592 45 O 0.00173 -0.00236 0.00803 46 O -1.90137 -0.10524 0.00300 47 O 1.11059 -0.10714 1.07351 48 Ti -0.38982 -1.03992 0.66990 49 Ti -0.00127 -0.21925 -3.77544 50 O -0.01480 0.14884 -1.18203 51 O 0.09527 0.18065 3.64835 52 O -0.14535 0.00490 -0.86334 53 O 0.15485 0.00439 -0.86925 54 Ti -0.15678 -0.02773 0.00246 55 Ti -0.69002 0.16400 4.48296 56 O 0.08815 -0.16061 -2.58898 57 O -0.00473 0.00093 0.02383 58 O -1.07578 0.01419 1.09697 59 O 1.70411 -0.43138 0.10476 60 Ti 0.01871 0.12107 -0.82412 61 Ti 0.00419 0.02010 -4.35793 62 O -0.00022 -0.00230 -1.02504 63 O -0.00256 -0.00448 3.95028 64 O -0.49498 0.00097 -0.83439 65 O 0.49393 -0.01192 -0.82330 66 Ti 0.14629 -0.02784 -0.02661 67 Ti 0.55162 0.17049 3.95235 68 O -0.14352 -0.30941 -2.45703 69 O 0.00316 -0.00510 -0.02526 70 O -1.61884 0.30470 0.18950 71 O 1.03524 0.02216 1.03858 72 Ti -0.26693 0.39754 -0.46770 73 Ti 0.00256 -0.44628 -4.16057 74 O 0.00806 0.02124 -1.08702 75 O 0.00927 -0.04403 3.95447 76 O -0.21654 0.01222 -0.83576 77 O 0.19483 0.00950 -0.83385 78 Ti -0.14313 0.00644 0.00560 79 Ti 0.15501 0.59006 4.75006 80 O 0.05581 0.00970 -2.97801 81 O 0.00674 0.04343 -0.00191 82 O -0.94868 -0.15914 1.01691 83 O 1.52099 0.83307 0.40589 84 Ti 0.02502 -0.08843 -0.82292 85 Ti -0.01035 -0.01124 -4.35327 86 O 0.00265 0.00495 -1.01983 87 O 0.00396 0.00846 3.98546 88 O -0.48803 0.00198 -0.82165 89 O 0.50001 0.00489 -0.82047 90 Ti 0.14510 -0.01430 -0.06589 91 Ti 0.44801 0.31020 5.00556 92 O -0.01759 -0.01999 -2.83874 93 O 0.00190 -0.02000 0.01359 94 O -1.38364 0.16909 0.76949 95 O 0.89062 -0.14253 1.02995 96 Pt -0.00452 0.01186 -0.00798 97 Pt -0.00624 -0.01261 -0.02447 98 Pt 0.00694 -0.02634 -0.01754 99 Pt -0.00058 0.00782 -0.01682 100 Pt -0.01284 -0.00104 -0.00087 101 Pt -0.01750 0.00289 -0.01171 102 Pt 0.01449 -0.01709 -0.00094 103 Pt -0.00159 0.01023 0.00543 104 Pt -0.02016 0.02231 -0.01501 105 Pt 0.00944 -0.00500 0.00786 106 Pt -0.01151 -0.00140 -0.01027 107 Pt -0.00924 -0.02620 0.00879 108 Pt 0.01528 0.01330 -0.03403 Positions: 0 Ti 0.0000 0.0000 9.5919 1 Ti 0.0000 -1.4855 6.2884 2 O 0.0000 0.0000 5.0000 3 O 0.0000 0.0000 7.5768 4 O 2.0152 -1.4855 6.2884 5 O -2.0152 -1.4855 6.2884 6 Ti 3.3035 0.0000 6.2884 7 Ti 3.3035 -1.4855 9.5919 8 O 3.3035 0.0000 8.3035 9 O 3.0744 0.0154 11.0251 10 O 5.3187 -1.4855 9.5919 11 O 1.2884 -1.4855 9.5919 12 Ti 6.6071 -0.0000 9.5919 13 Ti 6.6071 -1.4855 6.2884 14 O 6.6071 0.0000 5.0000 15 O 6.6071 0.0000 7.5768 16 O 8.6222 -1.4855 6.2884 17 O 4.5919 -1.4855 6.2884 18 Ti 9.9106 0.0000 6.2884 19 Ti 9.9106 -1.4855 9.5919 20 O 9.9106 0.0000 8.3035 21 O 10.0078 0.0020 11.0328 22 O 11.9258 -1.4855 9.5919 23 O 7.8954 -1.4855 9.5919 24 Ti 0.0000 2.9711 9.5919 25 Ti 0.0000 1.4856 6.2884 26 O 0.0000 2.9711 5.0000 27 O 0.0000 2.9711 7.5768 28 O 2.0152 1.4856 6.2884 29 O -2.0152 1.4856 6.2884 30 Ti 3.3035 2.9711 6.2884 31 Ti 3.3035 1.4856 9.5919 32 O 3.3035 2.9711 8.3035 33 O 3.3656 2.9630 11.0385 34 O 5.3187 1.4856 9.5919 35 O 1.2884 1.4856 9.5919 36 Ti 6.6071 2.9711 9.5919 37 Ti 6.6071 1.4856 6.2884 38 O 6.6071 2.9711 5.0000 39 O 6.6071 2.9711 7.5768 40 O 8.6222 1.4856 6.2884 41 O 4.5919 1.4856 6.2884 42 Ti 9.9106 2.9711 6.2884 43 Ti 9.9106 1.4856 9.5919 44 O 9.9106 2.9711 8.3035 45 O 9.7949 2.9630 11.0319 46 O 11.9258 1.4856 9.5919 47 O 7.8954 1.4856 9.5919 48 Ti 0.0000 5.9422 9.5919 49 Ti 0.0000 4.4566 6.2884 50 O 0.0000 5.9422 5.0000 51 O 0.0000 5.9422 7.5768 52 O 2.0152 4.4566 6.2884 53 O -2.0152 4.4566 6.2884 54 Ti 3.3035 5.9422 6.2884 55 Ti 3.3035 4.4566 9.5919 56 O 3.3035 5.9422 8.3035 57 O 3.2084 5.9362 10.9923 58 O 5.3187 4.4566 9.5919 59 O 1.2884 4.4566 9.5919 60 Ti 6.6071 5.9422 9.5919 61 Ti 6.6071 4.4566 6.2884 62 O 6.6071 5.9422 5.0000 63 O 6.6071 5.9422 7.5768 64 O 8.6222 4.4566 6.2884 65 O 4.5919 4.4566 6.2884 66 Ti 9.9106 5.9422 6.2884 67 Ti 9.9106 4.4566 9.5919 68 O 9.9106 5.9422 8.3035 69 O 9.9203 5.9159 11.0407 70 O 11.9258 4.4566 9.5919 71 O 7.8954 4.4566 9.5919 72 Ti 0.0000 8.9133 9.5919 73 Ti 0.0000 7.4277 6.2884 74 O 0.0000 8.9133 5.0000 75 O 0.0000 8.9133 7.5768 76 O 2.0152 7.4277 6.2884 77 O -2.0152 7.4277 6.2884 78 Ti 3.3035 8.9133 6.2884 79 Ti 3.3035 7.4277 9.5919 80 O 3.3035 8.9133 8.3035 81 O 3.3329 8.9141 10.9293 82 O 5.3187 7.4277 9.5919 83 O 1.2884 7.4277 9.5919 84 Ti 6.6071 8.9133 9.5919 85 Ti 6.6071 7.4277 6.2884 86 O 6.6071 8.9133 5.0000 87 O 6.6071 8.9133 7.5768 88 O 8.6222 7.4277 6.2884 89 O 4.5919 7.4277 6.2884 90 Ti 9.9106 8.9133 6.2884 91 Ti 9.9106 7.4277 9.5919 92 O 9.9106 8.9133 8.3035 93 O 9.8815 8.9120 10.9264 94 O 11.9258 7.4277 9.5919 95 O 7.8954 7.4277 9.5919 96 Pt -1.6277 0.5345 12.3430 97 Pt -2.3330 4.3464 12.2275 98 Pt -2.1694 2.5321 14.0912 99 Pt -0.9039 6.0539 13.4510 100 Pt 1.1721 0.3598 12.0345 101 Pt 0.0466 0.7979 14.3352 102 Pt 2.2236 1.8239 15.3473 103 Pt 1.1974 6.3896 11.8542 104 Pt 2.6731 2.5574 12.9491 105 Pt -0.1652 2.7382 12.2129 106 Pt -2.0189 4.6975 15.4713 107 Pt 0.1223 3.2671 15.5807 108 Pt 1.1115 4.5268 13.5469 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | | | Pt Pt | | Pt| O Pt | |Pt PtO Ti O O Ti O | | Ti|Pt O Ti OPt | | O Ti O O Ti Pt | | Pti | O O Ti O Pt | | OOi Ti OO OOi Ti OO | | TiO O Ti TO TiO OTi TO | Ti Ti | OO OTi Ti OO O | | O O | Ti O O Ti | | Ti |O O Ti O O | OTi O| TiO OTi O TiO | | O |Ti O Ti | | .-------------------------------. O / O / | / / | / / | / / | / / |/ / *-------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 13.214129 0.000000 0.000000 64 0.2065 2. axis: yes 0.000000 11.884400 0.000000 56 0.2122 3. axis: no 0.000000 0.000000 23.879287 120 0.1990 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 LCAO basis set for O: Name: sz(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 2 Number of spherical harmonics: 4 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital Ti-setup: name : Titanium id : 93d1a1eb0587bdca9f36c1376050fa17 Z : 22 valence: 4 core : 18 charge : 0.0 file : /home/camp/askhl/setups/Ti.Ar-core.RPBE cutoffs: 1.22(comp), 2.55(filt), 3.32(core), lmax=2 valence states: energy radius 4s(2) -4.420 1.429 4p(0) -1.472 1.429 3d(2) -4.207 1.429 *s 22.791 1.429 *p 25.739 1.429 *d 23.004 1.429 LCAO basis set for Ti: Name: sz(Ar-core.dzp) Basis set was loaded from file /home/camp/askhl/setups/Ti.Ar-core.dzp.basis Number of radial functions: 2 Number of spherical harmonics: 6 l=0, rc=9.8906 Bohr: 4s-sz confined orbital l=2, rc=6.6406 Bohr: 3d-sz confined orbital Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=6.1406 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=2, rc=3.6094 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -7379140.971597 Total number of cores used: 16 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 4 Diagonalizer layout: Serial LAPACK Symmetries present: 1 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.04 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 15 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 643 Bands to Converge: Occupied States Only Number of Valence Electrons: 642 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:06:08 -618.88020 3 2 iter: 2 17:06:27 -3.2 -618.93087 3 2 iter: 3 17:06:46 -3.5 -618.91875 3 2 iter: 4 17:07:05 -4.0 -618.90800 2 1 iter: 5 17:07:23 -4.2 -618.90970 2 1 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7379140.97160) ------------------------- Kinetic: -281.73079 Potential: +196.07958 External: +0.00000 XC: -548.89033 Entropy (-ST): -1.18206 Local: +16.22287 ------------------------- Free Energy: -619.50073 Zero Kelvin: -618.90970 Fermi Level: -4.65328 Total Charge: -0.000000 electrons Dipole Moment: [-73.27909521 -93.60237842 0.60517832] Forces in eV/Ang: 0 Ti -0.06143 0.17995 0.71189 1 Ti 0.00921 0.38996 -4.17877 2 O -0.01392 -0.15739 -1.17567 3 O 0.06906 -0.11169 3.69769 4 O -0.21150 -0.01213 -0.83653 5 O 0.20362 -0.01413 -0.82734 6 Ti -0.15085 0.01653 -0.01072 7 Ti -0.44989 -0.53928 4.90580 8 O 0.15103 0.20307 -2.43502 9 O -0.01658 -0.00230 -0.00928 10 O -1.03796 0.30614 1.13569 11 O 1.06590 -0.63087 0.44418 12 Ti 0.06961 -0.15221 -0.86905 13 Ti -0.01232 -0.01129 -4.36769 14 O 0.00062 0.00460 -1.02092 15 O 0.00029 0.00888 3.97282 16 O -0.48840 0.00502 -0.81193 17 O 0.50193 0.01071 -0.82696 18 Ti 0.15185 0.03796 -0.06200 19 Ti 0.33086 -0.55533 4.83909 20 O -0.07952 0.25547 -2.35631 21 O 0.00731 0.02419 0.03691 22 O -1.10827 -0.22041 0.77569 23 O 0.94844 0.22235 1.06690 24 Ti 0.33207 0.16828 0.52455 25 Ti 0.00238 0.27008 -3.80803 26 O 0.01533 -0.00588 -1.22455 27 O -0.02652 -0.02130 3.45186 28 O -0.14826 -0.00561 -0.86635 29 O 0.14918 -0.00628 -0.85706 30 Ti -0.18354 0.00155 -0.12495 31 Ti -0.57069 -0.20041 4.14284 32 O 0.10741 -0.05968 -2.20140 33 O 0.02181 -0.01453 -0.00485 34 O -1.22722 -0.14666 1.16137 35 O 1.83145 0.44968 -0.36326 36 Ti 0.08645 0.11804 -0.85079 37 Ti 0.00124 -0.00274 -4.37299 38 O -0.00040 -0.00448 -1.01805 39 O -0.00947 -0.01043 3.99787 40 O -0.49231 0.00151 -0.82975 41 O 0.49551 0.00710 -0.82900 42 Ti 0.16993 -0.00034 -0.13061 43 Ti 0.54469 -0.02126 4.38435 44 O -0.12579 0.02236 -2.37664 45 O -0.00004 -0.00550 0.00641 46 O -1.90083 -0.10533 0.00181 47 O 1.11127 -0.10735 1.07312 48 Ti -0.39359 -1.04107 0.67639 49 Ti -0.00092 -0.21785 -3.77528 50 O -0.01472 0.14828 -1.18162 51 O 0.09567 0.18042 3.64253 52 O -0.14720 0.00493 -0.86342 53 O 0.15682 0.00430 -0.86934 54 Ti -0.15759 -0.02810 0.00267 55 Ti -0.68813 0.16067 4.48152 56 O 0.08799 -0.16014 -2.58872 57 O -0.00298 0.00200 0.02156 58 O -1.07634 0.01419 1.09646 59 O 1.70433 -0.43165 0.10375 60 Ti 0.01694 0.12025 -0.82039 61 Ti 0.00382 0.02110 -4.35860 62 O -0.00020 -0.00313 -1.02525 63 O -0.00246 -0.00490 3.94687 64 O -0.49613 0.00091 -0.83454 65 O 0.49538 -0.01182 -0.82346 66 Ti 0.14669 -0.02761 -0.02717 67 Ti 0.55412 0.16991 3.95729 68 O -0.14369 -0.30794 -2.45738 69 O 0.00212 -0.00286 -0.02586 70 O -1.61777 0.30441 0.18832 71 O 1.03550 0.02220 1.03815 72 Ti -0.26923 0.39902 -0.46253 73 Ti 0.00259 -0.44567 -4.16021 74 O 0.00818 0.02154 -1.08651 75 O 0.00935 -0.04388 3.95031 76 O -0.21811 0.01253 -0.83582 77 O 0.19671 0.00945 -0.83392 78 Ti -0.14382 0.00533 0.00419 79 Ti 0.15669 0.59070 4.75014 80 O 0.05587 0.00896 -2.97749 81 O 0.00668 0.04325 -0.00201 82 O -0.95001 -0.15902 1.01654 83 O 1.52216 0.83417 0.40406 84 Ti 0.02363 -0.08814 -0.82018 85 Ti -0.01047 -0.01012 -4.35362 86 O 0.00262 0.00498 -1.02000 87 O 0.00397 0.00850 3.98256 88 O -0.48887 0.00192 -0.82176 89 O 0.50093 0.00516 -0.82059 90 Ti 0.14520 -0.01346 -0.06620 91 Ti 0.44922 0.30812 5.00791 92 O -0.01778 -0.01905 -2.83797 93 O 0.00191 -0.01998 0.01376 94 O -1.38413 0.16948 0.76853 95 O 0.89235 -0.14218 1.02960 96 Pt 0.00076 0.01238 -0.00370 97 Pt -0.00418 -0.01294 -0.02283 98 Pt 0.00763 -0.02544 -0.01930 99 Pt 0.00305 0.00322 -0.01252 100 Pt -0.01210 -0.00067 0.00759 101 Pt -0.01895 -0.00129 -0.01148 102 Pt 0.01765 -0.01174 0.00191 103 Pt -0.00100 0.01239 0.01232 104 Pt -0.02215 0.02435 -0.00763 105 Pt 0.00442 -0.00727 0.01871 106 Pt -0.00453 -0.00184 -0.00279 107 Pt -0.00359 -0.01706 0.01361 108 Pt 0.01371 0.01358 -0.02763 Memory usage: 225.24 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 2065.171 571.406 1.6% || Basic WFS set positions: 4.652 4.644 0.0% | Redistribute: 0.008 0.008 0.0% | Basis functions set positions: 15.823 15.823 0.0% | Calculate density matrix: 57.342 57.342 0.2% | Construct density: 18.056 18.056 0.1% | Hamiltonian: 1313.798 0.016 0.0% | Atomic: 64.623 11.285 0.0% | XC Correction: 53.339 53.339 0.1% | Communicate energies: 889.533 889.533 2.5% || Hartree integrate/restrict: 4.653 4.653 0.0% | Initialize Hamiltonian: 0.007 0.007 0.0% | Poisson: 238.618 238.618 0.7% | XC 3D grid: 115.553 115.553 0.3% | vbar: 0.794 0.794 0.0% | Redistribute: 0.039 0.039 0.0% | Symmetrize density: 0.004 0.004 0.0% | TCI: Calculate S, T, P: 82.753 82.753 0.2% | TCI: Evaluate splines: 1.297 1.297 0.0% | LCAO forces: 2364.776 11.595 0.0% | LCAO forces: atomic density: 46.078 46.078 0.1% | LCAO forces: initial: 118.042 118.042 0.3% | LCAO forces: paw correction: 41.393 41.393 0.1% | LCAO forces: potential: 109.306 109.306 0.3% | LCAO forces: tci derivative: 2038.362 1145.806 3.2% || comm sum: 892.556 892.556 2.5% || SCF-cycle: 29555.439 4.294 0.0% | Density: 3894.439 0.097 0.0% | Atomic density matrices: 6.472 6.472 0.0% | Mix: 126.058 126.058 0.4% | Multipole moments: 2775.308 2775.308 7.7% |--| Normalize: 0.960 0.960 0.0% | Pseudo density: 985.545 9.086 0.0% | Calculate density matrix: 739.060 739.060 2.1% || Construct density: 237.346 237.346 0.7% | Symmetrize density: 0.054 0.054 0.0% | Hamiltonian: 14896.495 0.206 0.0% | Atomic: 841.583 147.929 0.4% | XC Correction: 693.654 693.654 1.9% || Communicate energies: 11290.921 11290.921 31.4% |------------| Hartree integrate/restrict: 60.987 60.987 0.2% | Poisson: 1178.702 1178.702 3.3% || XC 3D grid: 1513.768 1513.768 4.2% |-| vbar: 10.329 10.329 0.0% | LCAO eigensolver: 10760.212 12.276 0.0% | Atomic Hamiltonian: 82.605 82.605 0.2% | Calculate projections: 81.905 81.905 0.2% | Distribute overlap matrix: 2684.223 2684.223 7.5% |--| Orbital Layouts: 7594.772 7594.772 21.2% |-------| Potential matrix: 304.430 304.430 0.8% | Other: 1918.854 1918.854 5.3% |-| ============================================================ Total: 35904.239 100.0% ============================================================ date: Tue Jun 21 17:08:01 2011