___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7894M |___|_| User: askhl@m004.dcsc.fysik.dtu.dk Date: Tue Jun 21 07:07:02 2011 Arch: x86_64 Pid: 24390 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: 30.80 MiB Calculator 259.33 MiB Density 134.14 MiB Arrays 21.14 MiB Localized functions 82.68 MiB Mixer 11.29 MiB Interpolator 19.03 MiB Hamiltonian 86.00 MiB Arrays 13.82 MiB Restrictor 12.53 MiB XC 0.00 MiB Poisson 53.35 MiB vbar 6.30 MiB Wavefunctions 39.19 MiB C [qnM] 5.70 MiB S, T [2 x qmm] 11.39 MiB P [aqMi] 0.22 MiB TCI 0.00 MiB BasisFunctions 21.87 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0000 0.0000 14.8798 89 Pt 0.0000 1.9995 12.8803 90 Pt 0.0000 1.9995 16.8793 91 Pt 0.0000 3.9990 14.8798 92 Pt 1.9995 0.0000 12.8803 93 Pt 1.9995 0.0000 16.8793 94 Pt 3.9990 0.0000 14.8798 95 Pt 1.9995 3.9990 12.8803 96 Pt 3.9990 1.9995 12.8803 97 Pt 1.9995 1.9995 14.8798 98 Pt 1.9995 3.9990 16.8793 99 Pt 3.9990 1.9995 16.8793 100 Pt 3.9990 3.9990 14.8798 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | Pt Pt| Pt | | Pt | Pt PtOPt Ti O O Ti O | |Pt Ti| Pt Ti | | PtO Ti O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:07:40 -635.08900 3 33 iter: 2 07:08:02 -0.9 -623.44736 6 12 iter: 3 07:08:23 -0.9 -607.26449 3 7 iter: 4 07:08:49 -1.0 -558.42340 19 19 iter: 5 07:09:09 -1.2 -550.07362 3 5 iter: 6 07:09:28 -1.2 -547.91868 3 3 iter: 7 07:09:48 -1.3 -547.81926 4 5 iter: 8 07:10:08 -1.3 -550.43337 3 5 iter: 9 07:10:31 -1.3 -551.04628 7 12 iter: 10 07:10:54 -1.5 -551.09066 7 14 iter: 11 07:11:17 -1.6 -549.82732 5 11 iter: 12 07:11:36 -1.7 -548.41929 3 5 iter: 13 07:11:56 -1.9 -548.39830 3 4 iter: 14 07:12:15 -2.1 -548.74025 2 3 iter: 15 07:12:34 -2.1 -548.29320 3 4 iter: 16 07:12:54 -2.1 -548.50942 2 4 iter: 17 07:13:13 -2.3 -548.39989 3 3 iter: 18 07:13:32 -2.4 -548.21730 3 3 iter: 19 07:13:51 -2.7 -548.17746 2 3 iter: 20 07:14:10 -2.7 -548.20419 2 2 iter: 21 07:14:29 -2.8 -548.24751 2 3 iter: 22 07:14:47 -2.9 -548.21001 2 2 iter: 23 07:15:06 -3.0 -548.19601 2 2 iter: 24 07:15:25 -3.1 -548.20743 2 2 iter: 25 07:15:43 -3.2 -548.20844 2 2 iter: 26 07:16:02 -3.3 -548.20088 2 2 iter: 27 07:16:21 -3.3 -548.19043 2 2 iter: 28 07:16:39 -3.4 -548.22572 2 2 iter: 29 07:16:58 -3.4 -548.21660 2 2 iter: 30 07:17:17 -3.7 -548.20315 2 2 iter: 31 07:17:35 -3.6 -548.21030 2 2 iter: 32 07:17:54 -3.9 -548.22647 2 2 iter: 33 07:18:12 -3.7 -548.22877 2 1 iter: 34 07:18:30 -3.9 -548.21471 2 1 iter: 35 07:18:49 -4.1 -548.21493 2 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -129.42683 Potential: +96.07480 External: +0.00000 XC: -527.70521 Entropy (-ST): -3.12996 Local: +14.40729 ------------------------- Free Energy: -549.77991 Zero Kelvin: -548.21493 Fermi Level: -4.34501 Total Charge: 0.000000 electrons Dipole Moment: [-78.71524041 -52.38751319 1.39883098] Forces in eV/Ang: 0 Ti 0.59441 0.47009 -0.15454 1 Ti 0.01486 0.16966 -4.46220 2 O -0.00826 -0.06515 -1.06945 3 O -0.01105 -0.04660 4.03303 4 O -0.48750 -0.00806 -0.65324 5 O 0.48693 -0.00868 -0.63022 6 Ti -0.03541 -0.00018 -1.21799 7 Ti -0.23814 0.61198 4.18564 8 O 0.02927 -0.19909 -2.23598 9 O -2.52021 -0.11725 2.15287 10 O 2.42253 -0.39949 1.68542 11 Ti -0.32789 0.16315 -1.38479 12 Ti -0.01581 0.03976 -4.50211 13 O 0.00265 -0.01245 -1.01023 14 O 0.02888 -0.02150 4.14432 15 O -0.53548 -0.00820 -0.62992 16 O 0.54061 -0.00547 -0.65151 17 Ti 0.03108 0.01091 -1.36436 18 Ti 0.08564 0.03464 3.21223 19 O -0.02798 -0.01445 -2.29724 20 O -2.81215 -0.10488 2.24041 21 O 2.75973 -0.03869 2.37880 22 Ti 0.53617 -0.40291 0.52294 23 Ti 0.01626 0.09663 -4.32217 24 O 0.00046 0.03032 -1.09748 25 O -0.05324 0.00840 3.94410 26 O -0.46403 -0.01048 -0.66333 27 O 0.46482 -0.00507 -0.63596 28 Ti -0.03596 0.01044 -1.17116 29 Ti -0.28099 0.05610 5.51505 30 O 0.01255 0.07756 -2.24902 31 O -2.13844 -0.12822 1.59799 32 O 2.45329 0.03995 1.01545 33 Ti -0.40808 -0.08422 -1.22185 34 Ti -0.01369 0.01252 -4.47275 35 O 0.00471 0.00672 -1.01616 36 O 0.01986 0.01314 4.12642 37 O -0.53605 -0.00207 -0.62815 38 O 0.53603 -0.00693 -0.65160 39 Ti 0.03594 -0.00522 -1.36334 40 Ti 0.23972 0.03119 3.40029 41 O -0.03497 0.00796 -2.30725 42 O -3.06976 -0.11735 1.69512 43 O 2.75369 -0.01053 2.30193 44 Ti 0.26173 -0.33351 -1.23313 45 Ti 0.01626 -0.22098 -4.38234 46 O -0.00698 0.05679 -1.02843 47 O -0.02307 0.05783 4.16500 48 O -0.47944 0.01623 -0.65846 49 O 0.47400 0.01158 -0.63395 50 Ti -0.02727 -0.00571 -1.25176 51 Ti -0.26824 -0.49940 4.76758 52 O 0.01338 0.20078 -2.24717 53 O -2.38732 0.18468 1.97428 54 O 2.31118 0.31371 1.39142 55 Ti -0.19590 -0.13304 -1.58980 56 Ti -0.01645 -0.04094 -4.48814 57 O 0.00272 0.01224 -1.00061 58 O 0.01742 0.01309 4.17611 59 O -0.53623 0.00736 -0.62894 60 O 0.54119 0.01125 -0.65214 61 Ti 0.02377 -0.01039 -1.37403 62 Ti 0.15162 -0.05217 3.28639 63 O -0.01419 0.00250 -2.28436 64 O -2.83026 0.16905 2.10586 65 O 2.75887 0.03150 2.34915 66 Ti 0.22691 0.18312 -1.45639 67 Ti 0.01985 -0.03926 -4.52811 68 O -0.00118 -0.02818 -1.01553 69 O -0.02760 -0.02967 4.19490 70 O -0.50062 -0.00098 -0.65713 71 O 0.49602 0.00231 -0.62885 72 Ti -0.02295 0.00183 -1.25664 73 Ti -0.09805 -0.04581 3.32635 74 O -0.00597 -0.18617 -2.26493 75 O -2.64318 0.02380 2.31772 76 O 2.63713 0.06423 2.18314 77 Ti -0.12940 0.06494 -1.64519 78 Ti -0.01604 -0.00941 -4.51987 79 O 0.00421 -0.00800 -0.99713 80 O 0.01051 -0.00639 4.18460 81 O -0.53576 0.00221 -0.62829 82 O 0.54100 -0.00084 -0.65248 83 Ti 0.01840 0.00529 -1.37905 84 Ti 0.04685 -0.01084 3.16756 85 O -0.01323 0.00095 -2.27732 86 O -2.78691 0.01380 2.33283 87 O 2.75769 0.01277 2.42425 88 Pt 1.07002 1.02179 -0.09289 89 Pt 0.71091 0.16587 -0.04030 90 Pt 0.97075 0.00082 -0.99553 91 Pt 1.03733 -1.06930 -0.13667 92 Pt 0.21597 0.61876 -0.20616 93 Pt -0.02889 0.92294 -0.97840 94 Pt -1.06152 1.05819 -0.09634 95 Pt 0.31308 -0.66196 -0.09401 96 Pt -1.05764 0.01651 -0.35490 97 Pt 0.06429 0.03202 0.03706 98 Pt -0.01754 -0.94970 -0.95388 99 Pt -0.94376 -0.00553 -0.98307 100 Pt -1.05997 -1.06861 -0.13588 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.1070 0.1022 14.8705 89 Pt 0.0711 2.0161 12.8763 90 Pt 0.0971 1.9996 16.7797 91 Pt 0.1037 3.8921 14.8661 92 Pt 2.0211 0.0619 12.8597 93 Pt 1.9966 0.0923 16.7814 94 Pt 3.8928 0.1058 14.8702 95 Pt 2.0308 3.9328 12.8709 96 Pt 3.8932 2.0012 12.8448 97 Pt 2.0059 2.0027 14.8835 98 Pt 1.9977 3.9040 16.7839 99 Pt 3.9046 1.9989 16.7810 100 Pt 3.8930 3.8921 14.8662 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | PtPt| Pt | | Pt | Pt PtPt Ti O O Ti O | |Pt Ti| Pt Ti | | PtO Ti O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:19:45 -630.94752 3 9 iter: 2 07:20:11 -1.0 -731.48998 19 18 iter: 3 07:20:35 -1.2 -639.86536 17 14 iter: 4 07:20:57 -1.3 -580.69040 8 11 iter: 5 07:21:18 -1.5 -577.84861 4 6 iter: 6 07:21:44 -1.6 -558.38178 7 16 iter: 7 07:22:07 -1.7 -555.49284 5 10 iter: 8 07:22:27 -1.9 -554.02801 4 5 iter: 9 07:22:49 -2.0 -573.73000 4 8 iter: 10 07:23:09 -1.2 -550.24275 3 7 iter: 11 07:23:29 -2.2 -550.16552 3 3 iter: 12 07:23:49 -2.3 -551.36661 3 4 iter: 13 07:24:08 -2.1 -550.07623 3 4 iter: 14 07:24:27 -2.3 -549.71572 2 3 iter: 15 07:24:47 -2.4 -549.60024 2 3 iter: 16 07:25:07 -2.5 -549.69568 2 3 iter: 17 07:25:26 -2.5 -549.21430 3 3 iter: 18 07:25:45 -2.6 -549.23320 3 2 iter: 19 07:26:04 -2.8 -549.25822 2 2 iter: 20 07:26:23 -2.9 -549.15811 3 3 iter: 21 07:26:43 -2.8 -549.16711 2 3 iter: 22 07:27:02 -3.0 -549.18968 2 2 iter: 23 07:27:20 -3.2 -549.18629 2 2 iter: 24 07:27:40 -3.3 -549.17010 2 2 iter: 25 07:27:58 -3.2 -549.17127 2 2 iter: 26 07:28:17 -3.3 -549.19813 2 2 iter: 27 07:28:37 -3.5 -549.18682 2 2 iter: 28 07:28:55 -3.6 -549.16529 2 2 iter: 29 07:29:14 -3.4 -549.17692 2 2 iter: 30 07:29:34 -3.7 -549.20339 2 2 iter: 31 07:29:52 -3.5 -549.19710 2 1 iter: 32 07:30:10 -3.8 -549.18649 2 1 iter: 33 07:30:29 -4.0 -549.19550 2 1 iter: 34 07:30:48 -4.3 -549.19443 2 1 ------------------------------------ Converged After 34 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -21.16733 Potential: -2.81744 External: +0.00000 XC: -538.30882 Entropy (-ST): -3.01333 Local: +14.60582 ------------------------- Free Energy: -550.70109 Zero Kelvin: -549.19443 Fermi Level: -4.34342 Total Charge: 0.000000 electrons Dipole Moment: [-109.74564261 -79.12156805 1.41307198] Forces in eV/Ang: 0 Ti 0.62201 0.47773 -0.17140 1 Ti 0.01413 0.16731 -4.45799 2 O -0.00815 -0.06610 -1.07256 3 O -0.01354 -0.04668 4.03759 4 O -0.48543 -0.00799 -0.65337 5 O 0.48625 -0.00851 -0.62925 6 Ti -0.03575 -0.00034 -1.21441 7 Ti -0.24607 0.62951 4.18095 8 O 0.02790 -0.20819 -2.21268 9 O -2.51725 -0.11902 2.15622 10 O 2.41207 -0.40841 1.68491 11 Ti -0.33155 0.16510 -1.40202 12 Ti -0.01480 0.03896 -4.49872 13 O 0.00248 -0.01215 -1.01197 14 O 0.02855 -0.02108 4.14808 15 O -0.53477 -0.00804 -0.62908 16 O 0.53870 -0.00521 -0.65170 17 Ti 0.03100 0.01082 -1.36595 18 Ti 0.08331 0.03263 3.20176 19 O -0.02803 -0.01275 -2.29112 20 O -2.81326 -0.10554 2.24786 21 O 2.75899 -0.03881 2.38406 22 Ti 0.56525 -0.42364 0.53540 23 Ti 0.01541 0.10086 -4.31740 24 O -0.00043 0.03009 -1.10211 25 O -0.05060 0.00951 3.94938 26 O -0.46169 -0.01077 -0.66395 27 O 0.46396 -0.00521 -0.63502 28 Ti -0.03618 0.01108 -1.17078 29 Ti -0.28675 0.07038 5.60608 30 O 0.01287 0.08248 -2.22824 31 O -2.12171 -0.12718 1.59580 32 O 2.42438 0.03918 0.96922 33 Ti -0.41339 -0.08717 -1.24922 34 Ti -0.01272 0.01200 -4.47094 35 O 0.00426 0.00663 -1.01768 36 O 0.02185 0.01337 4.13231 37 O -0.53539 -0.00209 -0.62726 38 O 0.53469 -0.00669 -0.65194 39 Ti 0.03609 -0.00505 -1.36481 40 Ti 0.23837 0.02953 3.38227 41 O -0.03522 0.00744 -2.30134 42 O -3.07549 -0.11327 1.71313 43 O 2.75495 -0.01036 2.30700 44 Ti 0.26186 -0.33725 -1.26096 45 Ti 0.01542 -0.22330 -4.37660 46 O -0.00679 0.05763 -1.03109 47 O -0.02435 0.05809 4.16855 48 O -0.47683 0.01632 -0.65859 49 O 0.47293 0.01166 -0.63308 50 Ti -0.02758 -0.00456 -1.25228 51 Ti -0.27373 -0.53317 4.79351 52 O 0.01419 0.19170 -2.23879 53 O -2.37969 0.18723 1.97713 54 O 2.29687 0.33612 1.39205 55 Ti -0.19476 -0.13329 -1.60305 56 Ti -0.01514 -0.03994 -4.48583 57 O 0.00251 0.01202 -1.00272 58 O 0.01704 0.01272 4.17909 59 O -0.53560 0.00736 -0.62808 60 O 0.53916 0.01061 -0.65201 61 Ti 0.02406 -0.01056 -1.37499 62 Ti 0.14977 -0.04980 3.27499 63 O -0.01411 0.00155 -2.27820 64 O -2.83203 0.16940 2.11577 65 O 2.75816 0.03148 2.35442 66 Ti 0.22826 0.18643 -1.47284 67 Ti 0.01913 -0.03927 -4.52338 68 O -0.00142 -0.02772 -1.01841 69 O -0.02745 -0.02962 4.19699 70 O -0.49876 -0.00099 -0.65658 71 O 0.49487 0.00238 -0.62798 72 Ti -0.02320 0.00131 -1.25785 73 Ti -0.09596 -0.03663 3.30622 74 O -0.00423 -0.18718 -2.25582 75 O -2.64220 0.02297 2.32288 76 O 2.63648 0.06091 2.19320 77 Ti -0.12869 0.06537 -1.65737 78 Ti -0.01541 -0.00915 -4.51598 79 O 0.00390 -0.00788 -0.99930 80 O 0.01032 -0.00636 4.18740 81 O -0.53507 0.00224 -0.62744 82 O 0.53942 -0.00081 -0.65198 83 Ti 0.01861 0.00515 -1.37960 84 Ti 0.04636 -0.01033 3.15865 85 O -0.01309 0.00119 -2.27115 86 O -2.78637 0.01425 2.33827 87 O 2.75642 0.01261 2.42832 88 Pt 0.08764 0.00918 -0.51367 89 Pt -0.02235 0.10417 -0.75865 90 Pt -0.52265 -0.00198 0.44880 91 Pt 0.00118 0.01324 -0.50391 92 Pt 0.06610 -0.18277 -0.94907 93 Pt -0.05643 -0.59967 0.47257 94 Pt 0.00852 0.00363 -0.46868 95 Pt 0.15291 0.26404 -0.90182 96 Pt -0.04827 -0.03981 -1.22729 97 Pt -0.05925 -0.07230 -1.30233 98 Pt -0.04156 0.61908 0.52484 99 Pt 0.60770 -0.02548 0.46097 100 Pt 0.05395 0.03505 -0.47426 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.1482 0.1352 14.8238 89 Pt 0.0916 2.0302 12.8104 90 Pt 0.0832 1.9994 16.7866 91 Pt 0.1365 3.8595 14.8189 92 Pt 2.0335 0.0658 12.7724 93 Pt 1.9909 0.0703 16.7909 94 Pt 3.8601 0.1395 14.8272 95 Pt 2.0537 3.9344 12.7911 96 Pt 3.8558 1.9983 12.7291 97 Pt 2.0029 1.9976 14.7738 98 Pt 1.9937 3.9268 16.7985 99 Pt 3.9266 1.9966 16.7893 100 Pt 3.8642 3.8615 14.8215 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | |Pt | Pt | | | | | PtPt| Pt | | Pt | Pt PtPt Ti O O Ti O | |Pt Ti| Pt Ti | | PtO Ti O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:31:42 -550.55673 3 5 iter: 2 07:32:03 -2.1 -550.09000 3 4 iter: 3 07:32:23 -2.3 -550.17255 2 3 iter: 4 07:32:42 -2.4 -549.88456 2 2 iter: 5 07:33:02 -2.7 -549.82454 2 2 iter: 6 07:33:22 -2.8 -549.74618 2 2 iter: 7 07:33:41 -2.7 -549.75169 2 2 iter: 8 07:34:01 -2.9 -549.77930 2 2 iter: 9 07:34:21 -3.1 -549.78038 2 3 iter: 10 07:34:40 -3.3 -549.77979 2 2 iter: 11 07:35:00 -3.4 -549.78027 2 2 iter: 12 07:35:19 -3.5 -549.77774 2 2 iter: 13 07:35:39 -3.7 -549.77743 2 2 iter: 14 07:35:58 -3.7 -549.77664 2 2 iter: 15 07:36:18 -3.8 -549.78507 2 2 iter: 16 07:36:37 -3.8 -549.77736 2 1 iter: 17 07:36:56 -4.0 -549.77487 2 2 iter: 18 07:37:14 -3.9 -549.77952 2 1 iter: 19 07:37:33 -4.3 -549.78283 2 1 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -40.81046 Potential: +14.37720 External: +0.00000 XC: -536.44615 Entropy (-ST): -2.97336 Local: +14.58325 ------------------------- Free Energy: -551.26951 Zero Kelvin: -549.78283 Fermi Level: -4.34917 Total Charge: 0.000000 electrons Dipole Moment: [-114.98337864 -81.79036903 1.39862952] Forces in eV/Ang: 0 Ti 0.67093 0.49400 -0.10945 1 Ti 0.01456 0.17213 -4.45891 2 O -0.00867 -0.07073 -1.07375 3 O -0.01543 -0.04876 4.03633 4 O -0.48105 -0.00768 -0.65521 5 O 0.48192 -0.00898 -0.62906 6 Ti -0.03767 -0.00123 -1.20043 7 Ti -0.27509 0.68809 4.26491 8 O 0.02961 -0.21726 -2.17724 9 O -2.50142 -0.12617 2.14142 10 O 2.36493 -0.45025 1.61809 11 Ti -0.35852 0.17916 -1.39128 12 Ti -0.01557 0.04127 -4.49906 13 O 0.00270 -0.01248 -1.01212 14 O 0.03133 -0.02320 4.14595 15 O -0.53331 -0.00877 -0.62910 16 O 0.53715 -0.00479 -0.65404 17 Ti 0.03303 0.01158 -1.36517 18 Ti 0.08456 0.03422 3.20111 19 O -0.03013 -0.01510 -2.29295 20 O -2.81677 -0.10815 2.24524 21 O 2.76245 -0.04162 2.38164 22 Ti 0.59322 -0.45468 0.66658 23 Ti 0.01533 0.11431 -4.30864 24 O -0.00016 0.03084 -1.10689 25 O -0.05444 0.00950 3.93959 26 O -0.45605 -0.01178 -0.66749 27 O 0.45817 -0.00575 -0.63545 28 Ti -0.03755 0.01133 -1.15555 29 Ti -0.29659 0.08636 5.79455 30 O 0.01389 0.06869 -2.19262 31 O -2.04878 -0.14813 1.51862 32 O 2.40306 0.04943 0.87711 33 Ti -0.44704 -0.09442 -1.22829 34 Ti -0.01257 0.01207 -4.46969 35 O 0.00474 0.00703 -1.01804 36 O 0.02407 0.01522 4.12990 37 O -0.53427 -0.00225 -0.62696 38 O 0.53272 -0.00654 -0.65508 39 Ti 0.03884 -0.00528 -1.36411 40 Ti 0.25587 0.03287 3.38788 41 O -0.03797 0.00857 -2.30399 42 O -3.10878 -0.12975 1.67026 43 O 2.75707 -0.01103 2.30341 44 Ti 0.28115 -0.35926 -1.24208 45 Ti 0.01526 -0.23775 -4.36856 46 O -0.00712 0.06121 -1.03174 47 O -0.02632 0.06280 4.16663 48 O -0.47095 0.01742 -0.66087 49 O 0.46716 0.01241 -0.63329 50 Ti -0.02926 -0.00402 -1.24641 51 Ti -0.28431 -0.56246 4.92726 52 O 0.01348 0.19461 -2.22252 53 O -2.35138 0.20452 1.94844 54 O 2.23644 0.35149 1.32002 55 Ti -0.20900 -0.14114 -1.60005 56 Ti -0.01558 -0.04192 -4.48586 57 O 0.00275 0.01273 -1.00241 58 O 0.01833 0.01347 4.18071 59 O -0.53444 0.00775 -0.62788 60 O 0.53745 0.01091 -0.65377 61 Ti 0.02597 -0.01118 -1.37498 62 Ti 0.15775 -0.05322 3.27968 63 O -0.01453 0.00232 -2.27996 64 O -2.83549 0.18085 2.10438 65 O 2.76155 0.03241 2.35120 66 Ti 0.24774 0.20145 -1.46599 67 Ti 0.01988 -0.04201 -4.52494 68 O -0.00122 -0.02792 -1.01860 69 O -0.03044 -0.03197 4.19658 70 O -0.49417 -0.00164 -0.65823 71 O 0.49043 0.00246 -0.62791 72 Ti -0.02420 0.00231 -1.24732 73 Ti -0.10001 -0.04568 3.32323 74 O -0.00518 -0.19781 -2.24965 75 O -2.63940 0.02434 2.31701 76 O 2.62914 0.06629 2.18091 77 Ti -0.13616 0.06906 -1.65751 78 Ti -0.01579 -0.00933 -4.51840 79 O 0.00430 -0.00866 -0.99884 80 O 0.01088 -0.00684 4.18966 81 O -0.53372 0.00240 -0.62704 82 O 0.53699 -0.00174 -0.65293 83 Ti 0.01964 0.00556 -1.37996 84 Ti 0.04874 -0.01130 3.15798 85 O -0.01330 0.00103 -2.27207 86 O -2.79043 0.01412 2.33317 87 O 2.75831 0.01352 2.42835 88 Pt 0.09803 -0.00442 -0.35918 89 Pt -0.32764 0.10802 -1.08552 90 Pt 0.04042 0.02357 0.05189 91 Pt 0.11754 -0.01279 -0.29143 92 Pt 0.05701 -0.51158 -1.24115 93 Pt -0.03643 -0.08240 0.11113 94 Pt -0.07546 0.12338 -0.26916 95 Pt 0.15918 0.61468 -1.16400 96 Pt 0.23358 -0.01838 -1.47158 97 Pt 0.11964 0.06160 0.22369 98 Pt -0.01853 0.04517 0.06926 99 Pt 0.04326 -0.00622 -0.00299 100 Pt -0.11813 -0.13094 -0.24941 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.3129 0.2671 14.6372 89 Pt 0.1736 2.0866 12.5469 90 Pt 0.0275 1.9989 16.8140 91 Pt 0.2677 3.7292 14.6301 92 Pt 2.0833 0.0815 12.4231 93 Pt 1.9680 -0.0176 16.8285 94 Pt 3.7292 0.2741 14.6554 95 Pt 2.1452 3.9409 12.4721 96 Pt 3.7061 1.9868 12.2664 97 Pt 1.9908 1.9770 14.3349 98 Pt 1.9773 4.0180 16.8571 99 Pt 4.0147 1.9872 16.8223 100 Pt 3.7490 3.7387 14.6429 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | Pt | | | | | | | | | | | Pt | |Pt | Pt | | | | | Pt | Pt | | Pt | |Pt | Pt Ti O O Ti O | | Ti|Pt Ti | | Pt O PtTi O O Ti O | | TPt| O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:38:32 -581.78541 12 14 iter: 2 07:38:54 -1.5 -559.39485 9 10 iter: 3 07:39:16 -1.6 -555.81081 5 9 iter: 4 07:39:38 -1.8 -554.39382 5 8 iter: 5 07:39:59 -1.7 -552.81178 4 6 iter: 6 07:40:19 -2.0 -551.36044 3 4 iter: 7 07:40:39 -2.2 -551.37487 2 3 iter: 8 07:40:58 -2.2 -551.02707 3 3 iter: 9 07:41:18 -2.3 -550.71865 3 3 iter: 10 07:41:37 -2.5 -550.63693 2 2 iter: 11 07:41:57 -2.5 -550.59372 2 3 iter: 12 07:42:16 -2.5 -550.57267 2 3 iter: 13 07:42:36 -2.7 -550.54166 2 3 iter: 14 07:42:55 -2.8 -550.48494 2 3 iter: 15 07:43:14 -2.7 -550.48391 2 2 iter: 16 07:43:35 -2.9 -550.53575 2 3 iter: 17 07:43:53 -3.0 -550.51985 2 2 iter: 18 07:44:12 -3.1 -550.49427 2 2 iter: 19 07:44:32 -3.2 -550.49473 2 2 iter: 20 07:44:51 -3.4 -550.51151 2 2 iter: 21 07:45:10 -3.5 -550.50984 2 2 iter: 22 07:45:30 -3.6 -550.50328 2 2 iter: 23 07:45:48 -3.8 -550.50416 2 2 iter: 24 07:46:07 -3.9 -550.51375 2 2 iter: 25 07:46:27 -3.7 -550.50421 2 2 iter: 26 07:46:46 -4.0 -550.50382 2 1 iter: 27 07:47:04 -4.0 -550.50562 2 1 ------------------------------------ Converged After 27 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -40.77410 Potential: +12.59774 External: +0.00000 XC: -535.61842 Entropy (-ST): -2.68481 Local: +14.63155 ------------------------- Free Energy: -551.84803 Zero Kelvin: -550.50562 Fermi Level: -4.35374 Total Charge: 0.000000 electrons Dipole Moment: [-126.47342608 -85.75196218 1.38039562] Forces in eV/Ang: 0 Ti 0.81479 0.50989 -0.07456 1 Ti 0.01238 0.16879 -4.46601 2 O -0.00974 -0.08295 -1.07581 3 O -0.03232 -0.06288 4.06680 4 O -0.47321 -0.00254 -0.66298 5 O 0.47863 -0.01018 -0.62871 6 Ti -0.04111 -0.00677 -1.14410 7 Ti -0.36879 0.87722 4.48218 8 O 0.03989 -0.18137 -1.89395 9 O -2.45000 -0.14873 2.10177 10 O 2.18735 -0.56550 1.41915 11 Ti -0.44885 0.23041 -1.35548 12 Ti -0.01476 0.05067 -4.49332 13 O 0.00236 -0.01327 -1.01459 14 O 0.04095 -0.03101 4.12543 15 O -0.53232 -0.01080 -0.62962 16 O 0.53236 -0.00044 -0.66477 17 Ti 0.03524 0.01300 -1.36476 18 Ti 0.07718 0.03668 3.19597 19 O -0.03456 -0.01925 -2.29629 20 O -2.81493 -0.10115 2.25059 21 O 2.77473 -0.05394 2.37579 22 Ti 0.66383 -0.53097 0.93430 23 Ti 0.00912 0.16617 -4.28417 24 O 0.00128 0.02832 -1.12243 25 O -0.07310 0.01207 3.96304 26 O -0.44675 -0.01686 -0.68492 27 O 0.45180 -0.00759 -0.63711 28 Ti -0.03748 0.01307 -1.09468 29 Ti -0.41481 0.16106 5.69597 30 O 0.02538 -0.04909 -1.93359 31 O -1.73387 -0.23455 1.24544 32 O 2.31571 0.06462 0.53101 33 Ti -0.56578 -0.12136 -1.17183 34 Ti -0.00717 0.00996 -4.46105 35 O 0.00518 0.00865 -1.02074 36 O 0.03403 0.02146 4.11266 37 O -0.53420 -0.00238 -0.62619 38 O 0.52711 -0.00512 -0.67162 39 Ti 0.04271 -0.00526 -1.36583 40 Ti 0.25737 0.04314 3.39214 41 O -0.04356 0.00711 -2.30901 42 O -3.17652 -0.17581 1.58939 43 O 2.76931 -0.01318 2.30301 44 Ti 0.31313 -0.38216 -1.18827 45 Ti 0.01109 -0.27377 -4.34135 46 O -0.00869 0.06889 -1.03553 47 O -0.02745 0.07243 4.15450 48 O -0.45863 0.01804 -0.67032 49 O 0.45949 0.01487 -0.63437 50 Ti -0.03276 0.00174 -1.23139 51 Ti -0.24803 -0.70472 5.30315 52 O 0.00394 0.15271 -2.09569 53 O -2.25478 0.27015 1.84989 54 O 2.00829 0.36967 1.10617 55 Ti -0.25496 -0.16439 -1.58969 56 Ti -0.01341 -0.04734 -4.48131 57 O 0.00273 0.01490 -1.00306 58 O 0.02292 0.01698 4.17805 59 O -0.53446 0.00822 -0.62739 60 O 0.53188 0.00763 -0.66275 61 Ti 0.02916 -0.01278 -1.37524 62 Ti 0.17208 -0.06100 3.28956 63 O -0.01493 0.00327 -2.28446 64 O -2.82378 0.19924 2.08218 65 O 2.77191 0.03382 2.34626 66 Ti 0.29080 0.21943 -1.44402 67 Ti 0.02048 -0.05029 -4.52015 68 O -0.00094 -0.02435 -1.02046 69 O -0.03636 -0.03379 4.18624 70 O -0.48472 -0.00346 -0.66400 71 O 0.48562 0.00298 -0.62819 72 Ti -0.02550 0.00164 -1.21590 73 Ti -0.11111 -0.08540 3.38296 74 O 0.00217 -0.19315 -2.19314 75 O -2.62960 0.02892 2.30272 76 O 2.59975 0.08422 2.14731 77 Ti -0.15517 0.07833 -1.65810 78 Ti -0.01439 -0.01072 -4.52088 79 O 0.00470 -0.01139 -0.99883 80 O 0.01236 -0.00863 4.19057 81 O -0.53307 0.00335 -0.62611 82 O 0.53018 -0.00591 -0.65627 83 Ti 0.02025 0.00634 -1.38153 84 Ti 0.05079 -0.01476 3.15592 85 O -0.01347 0.00086 -2.27374 86 O -2.79782 0.00835 2.32132 87 O 2.76138 0.01635 2.43178 88 Pt -1.26961 -1.52044 0.72780 89 Pt -1.95111 0.06750 -2.30046 90 Pt 1.29642 0.04108 -0.92792 91 Pt -0.45204 1.00076 0.94025 92 Pt -0.28354 -2.31764 -1.84853 93 Pt -0.13099 1.14042 -1.00413 94 Pt 0.75485 -0.59242 0.66199 95 Pt -0.07006 2.39634 -1.68479 96 Pt 2.20165 0.15175 -2.07622 97 Pt 1.48214 1.11528 2.94390 98 Pt -0.13659 -1.19349 -1.13133 99 Pt -1.06219 0.04789 -1.18354 100 Pt 0.15280 0.06051 0.68740 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.3801 0.2832 14.5012 89 Pt 0.1103 2.1474 12.1137 90 Pt 0.0575 2.0013 16.7822 91 Pt 0.3602 3.6775 14.5075 92 Pt 2.1116 -0.0747 11.9369 93 Pt 1.9356 -0.0313 16.8014 94 Pt 3.6591 0.3598 14.5298 95 Pt 2.2306 4.1257 12.0275 96 Pt 3.7213 1.9860 11.6497 97 Pt 2.0852 2.0365 14.1023 98 Pt 1.9510 4.0313 16.8418 99 Pt 4.0343 1.9812 16.7778 100 Pt 3.6511 3.6266 14.5124 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | Pt | | | | | | | | | | | Pt | |Pt | Pt | | | Pt | | Pt | Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti|Pt Ti | | Pt O Ti O O Ti O | | Ti | Pt O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:48:02 -558.91422 5 6 iter: 2 07:48:23 -1.7 -554.15841 4 5 iter: 3 07:48:45 -1.9 -553.62306 3 5 iter: 4 07:49:06 -1.8 -552.45299 2 5 iter: 5 07:49:27 -2.1 -551.69710 3 3 iter: 6 07:49:47 -2.2 -551.52312 3 3 iter: 7 07:50:08 -2.2 -551.42500 3 3 iter: 8 07:50:28 -2.3 -551.23090 2 3 iter: 9 07:50:49 -2.4 -551.05581 2 3 iter: 10 07:51:09 -2.6 -550.96635 2 3 iter: 11 07:51:30 -2.8 -550.97200 3 2 iter: 12 07:51:50 -2.8 -550.94903 3 3 iter: 13 07:52:10 -3.0 -550.94268 3 2 iter: 14 07:52:31 -3.0 -550.94018 3 3 iter: 15 07:52:51 -3.2 -550.94210 2 2 iter: 16 07:53:11 -3.3 -550.94326 2 2 iter: 17 07:53:31 -3.4 -550.94471 1 2 iter: 18 07:53:51 -3.5 -550.94565 2 2 iter: 19 07:54:11 -3.6 -550.95030 2 2 iter: 20 07:54:31 -3.7 -550.95096 2 1 iter: 21 07:54:51 -3.8 -550.94472 2 2 iter: 22 07:55:11 -3.9 -550.94996 2 1 iter: 23 07:55:31 -4.0 -550.94694 2 2 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -63.74363 Potential: +33.11428 External: +0.00000 XC: -533.67540 Entropy (-ST): -2.48092 Local: +14.59827 ------------------------- Free Energy: -552.18740 Zero Kelvin: -550.94694 Fermi Level: -4.33944 Total Charge: 0.000000 electrons Dipole Moment: [-125.59658562 -72.87090383 1.44433911] Forces in eV/Ang: 0 Ti 1.02332 0.73510 0.10015 1 Ti 0.00215 0.22988 -4.45390 2 O -0.00897 -0.12437 -1.08633 3 O -0.04772 -0.10788 4.04179 4 O -0.43701 0.00461 -0.68677 5 O 0.45685 -0.01667 -0.63016 6 Ti -0.06259 -0.01021 -0.92900 7 Ti -0.40389 1.12653 4.40420 8 O 0.09907 -0.28129 -1.33700 9 O -2.40623 -0.15123 2.06932 10 O 1.90161 -0.79997 1.04919 11 Ti -0.49194 0.23053 -1.33425 12 Ti -0.00964 0.05964 -4.48123 13 O 0.00141 -0.01316 -1.01781 14 O 0.04802 -0.03403 4.09878 15 O -0.53565 -0.01433 -0.63084 16 O 0.52414 0.00723 -0.69378 17 Ti 0.05164 0.01817 -1.36074 18 Ti 0.08516 0.04550 3.19781 19 O -0.04693 -0.03013 -2.29987 20 O -2.80127 -0.11985 2.23757 21 O 2.78691 -0.06512 2.35942 22 Ti 0.54413 -0.32537 0.85890 23 Ti -0.00677 0.28239 -4.15909 24 O 0.00498 0.03621 -1.16113 25 O -0.07008 -0.01793 3.82759 26 O -0.40334 -0.01904 -0.74656 27 O 0.41813 -0.01260 -0.64438 28 Ti -0.05888 0.00281 -0.88244 29 Ti -1.80999 -0.88388 0.04200 30 O 0.04091 -0.10072 -1.36452 31 O -1.01398 -0.41018 0.71171 32 O 2.09916 -0.00305 -0.18067 33 Ti -0.64284 -0.08964 -1.14596 34 Ti 0.00835 0.00223 -4.44620 35 O 0.00430 0.01172 -1.02232 36 O 0.03897 0.02190 4.09362 37 O -0.54093 -0.00320 -0.62628 38 O 0.52301 0.00395 -0.71947 39 Ti 0.06427 -0.00543 -1.36354 40 Ti 0.32554 0.05637 3.43533 41 O -0.05397 0.00842 -2.31533 42 O -3.35940 -0.36997 1.29631 43 O 2.74490 -0.01837 2.31697 44 Ti 0.26212 -0.37087 -1.08858 45 Ti -0.00904 -0.42738 -4.24341 46 O -0.01040 0.10379 -1.04104 47 O -0.01034 0.09291 4.16615 48 O -0.41084 0.01050 -0.69936 49 O 0.42831 0.02373 -0.64036 50 Ti -0.04881 0.01613 -1.20619 51 Ti 0.21676 -0.54985 4.60155 52 O -0.04177 0.03512 -1.67765 53 O -2.15611 0.31808 1.69264 54 O 1.73499 0.43010 0.69397 55 Ti -0.32101 -0.16337 -1.58137 56 Ti 0.00089 -0.04862 -4.47008 57 O 0.00092 0.01513 -1.00482 58 O 0.02642 0.02249 4.17376 59 O -0.54201 0.00956 -0.62794 60 O 0.51711 -0.01298 -0.69214 61 Ti 0.04414 -0.01943 -1.37117 62 Ti 0.26420 -0.07884 3.30727 63 O -0.02013 0.00680 -2.28673 64 O -2.82465 0.35398 1.92708 65 O 2.75498 0.01626 2.34296 66 Ti 0.29474 0.22192 -1.38207 67 Ti 0.01563 -0.06546 -4.53454 68 O -0.00026 -0.03428 -1.02439 69 O -0.03633 -0.03616 4.18561 70 O -0.45414 -0.00797 -0.67404 71 O 0.46908 0.00357 -0.62759 72 Ti -0.03806 -0.00314 -1.16908 73 Ti -0.15621 -0.22115 3.54377 74 O 0.01156 -0.13771 -1.99299 75 O -2.60921 0.03828 2.27737 76 O 2.55082 0.12850 2.07938 77 Ti -0.17630 0.07433 -1.66600 78 Ti -0.00700 -0.01100 -4.51757 79 O 0.00431 -0.01469 -0.99986 80 O 0.01392 -0.01165 4.19240 81 O -0.53689 0.00504 -0.62579 82 O 0.51903 -0.01105 -0.66193 83 Ti 0.02976 0.01044 -1.38265 84 Ti 0.05958 -0.02045 3.15032 85 O -0.01686 0.00039 -2.27244 86 O -2.79952 -0.02130 2.28815 87 O 2.76525 0.01675 2.43476 88 Pt -0.30675 -0.43677 0.42859 89 Pt 0.15952 0.22795 0.72779 90 Pt 1.50550 -0.03477 -1.22784 91 Pt -1.14189 0.99534 0.50954 92 Pt 0.64627 -0.61167 -0.10048 93 Pt -0.15823 1.47549 -1.34006 94 Pt 1.87926 -2.39613 0.86612 95 Pt 0.65740 0.53681 0.16559 96 Pt 0.67373 1.47689 4.22272 97 Pt -4.07284 -2.20211 -2.07551 98 Pt -0.21358 -1.44531 -1.27959 99 Pt -1.32171 0.04131 -1.42081 100 Pt 3.35594 3.88215 1.16511 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.3448 0.2747 14.5727 89 Pt 0.1436 2.1154 12.3414 90 Pt 0.0417 2.0000 16.7989 91 Pt 0.3116 3.7047 14.5719 92 Pt 2.0967 0.0074 12.1925 93 Pt 1.9526 -0.0241 16.8157 94 Pt 3.6959 0.3147 14.5958 95 Pt 2.1858 4.0286 12.2612 96 Pt 3.7133 1.9864 11.9738 97 Pt 2.0356 2.0052 14.2245 98 Pt 1.9648 4.0243 16.8498 99 Pt 4.0240 1.9844 16.8012 100 Pt 3.7026 3.6855 14.5810 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | Pt | | | | | | | | | | | Pt | |Pt | Pt | | | | | Pt | Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti|Pt Ti | | Pt O PtTi O O Ti O | | TPt| O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:56:32 -567.57875 7 14 iter: 2 07:56:56 -1.5 -570.56445 6 13 iter: 3 07:57:17 -1.7 -558.33394 3 7 iter: 4 07:57:37 -1.8 -554.73284 3 4 iter: 5 07:57:57 -2.0 -552.84834 3 5 iter: 6 07:58:18 -2.0 -553.21530 3 5 iter: 7 07:58:38 -2.1 -552.46416 3 4 iter: 8 07:58:57 -2.2 -551.97130 3 3 iter: 9 07:59:16 -2.4 -551.99161 3 3 iter: 10 07:59:36 -2.5 -551.81017 2 3 iter: 11 07:59:55 -2.6 -551.69000 3 3 iter: 12 08:00:15 -2.7 -551.68430 3 3 iter: 13 08:00:34 -2.8 -551.68799 2 3 iter: 14 08:00:53 -2.9 -551.67254 2 2 iter: 15 08:01:12 -3.0 -551.67469 2 2 iter: 16 08:01:31 -3.1 -551.68270 2 3 iter: 17 08:01:50 -3.2 -551.67405 2 2 iter: 18 08:02:09 -3.3 -551.67598 2 2 iter: 19 08:02:28 -3.4 -551.68053 2 2 iter: 20 08:02:47 -3.5 -551.67774 2 2 iter: 21 08:03:06 -3.7 -551.67891 2 2 iter: 22 08:03:25 -3.8 -551.67928 2 2 iter: 23 08:03:44 -3.9 -551.67974 2 2 iter: 24 08:04:03 -4.0 -551.67921 2 2 iter: 25 08:04:22 -4.1 -551.68033 2 2 ------------------------------------ Converged After 25 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -79.30441 Potential: +46.56666 External: +0.00000 XC: -532.26949 Entropy (-ST): -2.55018 Local: +14.60200 ------------------------- Free Energy: -552.95542 Zero Kelvin: -551.68033 Fermi Level: -4.34802 Total Charge: -0.000000 electrons Dipole Moment: [-126.70410995 -80.15992596 1.40837014] Forces in eV/Ang: 0 Ti 0.90770 0.58683 -0.01259 1 Ti 0.00802 0.18745 -4.46192 2 O -0.00981 -0.09952 -1.08000 3 O -0.04102 -0.07909 4.06616 4 O -0.45913 0.00201 -0.67092 5 O 0.47074 -0.01272 -0.62919 6 Ti -0.04924 -0.00865 -1.07695 7 Ti -0.41878 0.99063 4.54421 8 O 0.06153 -0.19640 -1.62476 9 O -2.42256 -0.15710 2.08041 10 O 2.05989 -0.65781 1.26708 11 Ti -0.49838 0.25920 -1.33236 12 Ti -0.01260 0.05729 -4.48558 13 O 0.00188 -0.01397 -1.01703 14 O 0.04513 -0.03481 4.11050 15 O -0.53217 -0.01259 -0.63033 16 O 0.52696 0.00476 -0.67527 17 Ti 0.04133 0.01569 -1.36223 18 Ti 0.07734 0.04106 3.19635 19 O -0.03993 -0.02466 -2.29742 20 O -2.80889 -0.10569 2.24732 21 O 2.78272 -0.06348 2.36774 22 Ti 0.63159 -0.52323 1.06988 23 Ti 0.00080 0.21561 -4.23885 24 O 0.00307 0.02998 -1.13867 25 O -0.07564 0.00372 3.93679 26 O -0.42883 -0.02095 -0.70638 27 O 0.43892 -0.00986 -0.64025 28 Ti -0.04317 0.01166 -1.02345 29 Ti -0.75329 0.03354 4.33306 30 O 0.03009 -0.10761 -1.71352 31 O -1.42622 -0.30897 1.03062 32 O 2.22415 0.04067 0.23544 33 Ti -0.63826 -0.13272 -1.13419 34 Ti 0.00054 0.00836 -4.45077 35 O 0.00513 0.00996 -1.02304 36 O 0.03740 0.02258 4.09822 37 O -0.53544 -0.00302 -0.62626 38 O 0.52125 -0.00318 -0.68860 39 Ti 0.05086 -0.00507 -1.36441 40 Ti 0.29000 0.05071 3.41079 41 O -0.04805 0.00841 -2.31054 42 O -3.25031 -0.24839 1.46490 43 O 2.76304 -0.01547 2.30559 44 Ti 0.30493 -0.38265 -1.13383 45 Ti 0.00281 -0.33139 -4.30203 46 O -0.00990 0.08219 -1.03871 47 O -0.01926 0.07969 4.15718 48 O -0.43972 0.01598 -0.68086 49 O 0.44733 0.01859 -0.63670 50 Ti -0.03813 0.00824 -1.22220 51 Ti -0.13121 -0.69378 5.28056 52 O -0.01532 0.09960 -1.92665 53 O -2.20027 0.30686 1.77629 54 O 1.88207 0.36562 0.95604 55 Ti -0.28741 -0.17416 -1.58668 56 Ti -0.00763 -0.05136 -4.47305 57 O 0.00220 0.01624 -1.00432 58 O 0.02512 0.02033 4.17786 59 O -0.53577 0.00900 -0.62776 60 O 0.52344 0.00006 -0.67326 61 Ti 0.03499 -0.01631 -1.37287 62 Ti 0.20539 -0.07033 3.29728 63 O -0.01668 0.00503 -2.28425 64 O -2.81668 0.24961 2.02358 65 O 2.77026 0.03291 2.34288 66 Ti 0.30733 0.22459 -1.41911 67 Ti 0.01896 -0.05688 -4.52106 68 O -0.00037 -0.02654 -1.02281 69 O -0.03804 -0.03499 4.18463 70 O -0.47274 -0.00472 -0.66798 71 O 0.47905 0.00347 -0.62811 72 Ti -0.02958 -0.00184 -1.19398 73 Ti -0.12851 -0.14852 3.45754 74 O 0.00980 -0.16817 -2.12479 75 O -2.62122 0.03355 2.29021 76 O 2.57561 0.10501 2.11302 77 Ti -0.16584 0.08080 -1.66172 78 Ti -0.01190 -0.01205 -4.51897 79 O 0.00464 -0.01321 -0.99967 80 O 0.01296 -0.00986 4.19355 81 O -0.53317 0.00448 -0.62584 82 O 0.52411 -0.00928 -0.65847 83 Ti 0.02357 0.00778 -1.38155 84 Ti 0.05532 -0.01786 3.15272 85 O -0.01453 0.00050 -2.27254 86 O -2.80016 -0.00264 2.30759 87 O 2.76287 0.01749 2.43330 88 Pt -0.73638 -0.89296 0.45049 89 Pt -0.61829 0.23548 -0.76452 90 Pt 1.42629 -0.00230 -1.14080 91 Pt -0.66916 0.89851 0.58871 92 Pt 0.18167 -1.12118 -0.77673 93 Pt -0.15639 1.32471 -1.22430 94 Pt 1.11787 -1.28476 0.58695 95 Pt 0.32773 1.23520 -0.82361 96 Pt 0.89496 0.39871 -0.27556 97 Pt -0.69255 -0.14990 0.30416 98 Pt -0.19182 -1.33684 -1.23799 99 Pt -1.17108 0.03607 -1.32197 100 Pt 1.14403 1.35338 0.65056 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.2829 0.1840 14.5699 89 Pt 0.0800 2.1598 12.1654 90 Pt 0.1803 1.9994 16.6872 91 Pt 0.2460 3.7992 14.5866 92 Pt 2.1318 -0.1388 11.9896 93 Pt 1.9263 0.0925 16.6965 94 Pt 3.8187 0.1715 14.6156 95 Pt 2.2503 4.1973 12.0592 96 Pt 3.7975 2.0329 11.8023 97 Pt 1.9377 1.9756 14.1124 98 Pt 1.9357 3.9079 16.7355 99 Pt 3.9273 1.9859 16.6687 100 Pt 3.8353 3.8431 14.6075 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | Pt | | | | | Pt | Ptt | | PtPt| Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti|Pt Ti | |Pt O PtTi O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:05:22 -587.72715 3 14 iter: 2 08:05:45 -1.4 -562.95349 3 11 iter: 3 08:06:07 -1.6 -558.65565 4 7 iter: 4 08:06:29 -1.8 -556.53666 3 6 iter: 5 08:06:49 -1.7 -554.44896 3 5 iter: 6 08:07:10 -2.0 -553.60251 3 4 iter: 7 08:07:30 -2.1 -553.36255 2 3 iter: 8 08:07:50 -2.2 -553.19864 3 3 iter: 9 08:08:10 -2.3 -553.11968 3 3 iter: 10 08:08:30 -2.4 -552.97948 2 3 iter: 11 08:08:50 -2.5 -552.89667 3 3 iter: 12 08:09:10 -2.7 -552.91753 2 2 iter: 13 08:09:30 -2.7 -552.88902 2 2 iter: 14 08:09:49 -2.8 -552.88499 2 3 iter: 15 08:10:10 -3.0 -552.89324 3 3 iter: 16 08:10:29 -3.1 -552.87717 3 2 iter: 17 08:10:49 -3.2 -552.88345 2 2 iter: 18 08:11:09 -3.4 -552.88752 2 2 iter: 19 08:11:28 -3.4 -552.88768 2 2 iter: 20 08:11:48 -3.5 -552.88186 2 2 iter: 21 08:12:08 -3.6 -552.88840 2 2 iter: 22 08:12:27 -3.8 -552.89120 2 2 iter: 23 08:12:47 -3.9 -552.88563 2 2 iter: 24 08:13:07 -3.9 -552.88669 2 2 iter: 25 08:13:26 -4.1 -552.88561 2 1 ------------------------------------ Converged After 25 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -138.00521 Potential: +98.63749 External: +0.00000 XC: -526.82546 Entropy (-ST): -2.50011 Local: +14.55763 ------------------------- Free Energy: -554.13567 Zero Kelvin: -552.88561 Fermi Level: -4.37748 Total Charge: 0.000000 electrons Dipole Moment: [-129.81284587 -70.74137961 1.32133237] Forces in eV/Ang: 0 Ti 1.05957 0.71753 0.22926 1 Ti 0.00268 0.23313 -4.45714 2 O -0.00888 -0.12559 -1.08894 3 O -0.04320 -0.09817 4.02033 4 O -0.43324 0.00526 -0.67830 5 O 0.45103 -0.01518 -0.62779 6 Ti -0.06584 -0.01232 -1.00347 7 Ti -0.42282 1.09848 4.63218 8 O 0.08022 -0.18953 -1.46467 9 O -2.38135 -0.15250 2.04196 10 O 1.88099 -0.80454 1.03229 11 Ti -0.48352 0.20172 -1.30817 12 Ti -0.01139 0.05767 -4.48561 13 O 0.00114 -0.01329 -1.01667 14 O 0.04484 -0.02946 4.10766 15 O -0.53438 -0.01462 -0.62896 16 O 0.52661 0.00687 -0.68512 17 Ti 0.05314 0.01773 -1.36357 18 Ti 0.08955 0.04677 3.20485 19 O -0.04588 -0.03461 -2.29784 20 O -2.81415 -0.13037 2.22781 21 O 2.78625 -0.06259 2.35220 22 Ti 0.64203 -0.35223 1.13435 23 Ti -0.00481 0.28483 -4.16183 24 O 0.00475 0.03622 -1.16301 25 O -0.06804 -0.01847 3.79609 26 O -0.39223 -0.02110 -0.73064 27 O 0.41207 -0.01259 -0.64180 28 Ti -0.05768 0.00625 -0.94319 29 Ti -1.39387 -0.36355 3.10579 30 O 0.04307 -0.13580 -1.51050 31 O -1.25690 -0.38455 0.87674 32 O 2.24636 0.01626 -0.04895 33 Ti -0.64722 -0.04688 -1.08300 34 Ti 0.00947 0.00546 -4.45235 35 O 0.00473 0.01098 -1.02219 36 O 0.03436 0.01521 4.09717 37 O -0.53936 -0.00306 -0.62426 38 O 0.51662 0.00330 -0.70356 39 Ti 0.06535 -0.00517 -1.36596 40 Ti 0.32651 0.06229 3.45115 41 O -0.05428 0.01020 -2.31437 42 O -3.35345 -0.34093 1.34224 43 O 2.74512 -0.02170 2.29763 44 Ti 0.34757 -0.47185 -1.05693 45 Ti -0.00670 -0.42599 -4.23708 46 O -0.01045 0.10589 -1.04149 47 O -0.01856 0.10471 4.14308 48 O -0.40501 0.01313 -0.69280 49 O 0.42109 0.02227 -0.63856 50 Ti -0.05127 0.01693 -1.21049 51 Ti 0.08466 -0.55887 5.08267 52 O -0.03932 0.06539 -1.76063 53 O -2.10929 0.32133 1.65628 54 O 1.65348 0.45723 0.64327 55 Ti -0.34500 -0.18430 -1.55706 56 Ti -0.00014 -0.04787 -4.47128 57 O 0.00084 0.01456 -1.00413 58 O 0.02857 0.02364 4.17583 59 O -0.54021 0.00906 -0.62596 60 O 0.51773 -0.00938 -0.68319 61 Ti 0.04616 -0.01808 -1.37356 62 Ti 0.27003 -0.08342 3.32454 63 O -0.02156 0.01097 -2.28809 64 O -2.84935 0.36363 1.92248 65 O 2.75578 0.01724 2.33110 66 Ti 0.32510 0.24686 -1.36290 67 Ti 0.01733 -0.07625 -4.53020 68 O -0.00048 -0.03181 -1.02441 69 O -0.04027 -0.03735 4.18525 70 O -0.44875 -0.00658 -0.67336 71 O 0.46197 0.00448 -0.62662 72 Ti -0.03940 -0.00400 -1.16085 73 Ti -0.16210 -0.27214 3.60850 74 O 0.00830 -0.14123 -2.03694 75 O -2.60017 0.04469 2.25554 76 O 2.53343 0.14528 2.05262 77 Ti -0.18985 0.08090 -1.64973 78 Ti -0.00839 -0.01164 -4.51859 79 O 0.00476 -0.01398 -0.99857 80 O 0.01510 -0.01199 4.19677 81 O -0.53541 0.00530 -0.62440 82 O 0.51928 -0.01066 -0.66100 83 Ti 0.03137 0.00934 -1.38618 84 Ti 0.06793 -0.02303 3.15778 85 O -0.01761 -0.00074 -2.27171 86 O -2.81235 -0.00733 2.27460 87 O 2.76608 0.01935 2.42277 88 Pt -0.33613 -0.43471 -0.11317 89 Pt 0.05078 0.32093 0.19829 90 Pt 0.27653 0.04007 -0.81016 91 Pt 0.08948 -0.18513 -0.27320 92 Pt 1.05089 0.23123 -0.54125 93 Pt 0.42985 0.48538 -0.87256 94 Pt -1.14487 0.91333 -0.14018 95 Pt 0.90338 -0.01862 0.03251 96 Pt -0.53483 0.54504 1.71646 97 Pt 2.47212 0.53692 -0.33046 98 Pt 0.38584 -0.43694 -0.91269 99 Pt -0.75768 0.06955 -1.13579 100 Pt -1.54196 -1.04325 -0.33799 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.2278 0.1052 14.5449 89 Pt 0.0646 2.2140 12.0951 90 Pt 0.2618 2.0022 16.5686 91 Pt 0.2184 3.8296 14.5553 92 Pt 2.2491 -0.1831 11.8316 93 Pt 1.9505 0.1810 16.5689 94 Pt 3.7811 0.1754 14.6021 95 Pt 2.3698 4.2740 11.9519 96 Pt 3.7788 2.1061 11.8636 97 Pt 2.0900 1.9958 13.9748 98 Pt 1.9548 3.8247 16.6088 99 Pt 3.8250 1.9923 16.5114 100 Pt 3.7739 3.8410 14.5798 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | PtPt | | PtPt| Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti|Pt Ti | |Pt O PtTi O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:14:24 -571.58537 3 7 iter: 2 08:14:47 -1.4 -604.49165 4 10 iter: 3 08:15:09 -1.5 -573.25863 2 8 iter: 4 08:15:31 -1.6 -559.53967 4 6 iter: 5 08:15:53 -1.9 -554.97767 3 6 iter: 6 08:16:13 -2.2 -555.18937 3 3 iter: 7 08:16:34 -2.2 -554.63814 3 3 iter: 8 08:16:54 -2.2 -553.92859 3 4 iter: 9 08:17:14 -2.5 -553.89697 3 3 iter: 10 08:17:35 -2.4 -553.97235 2 3 iter: 11 08:17:55 -2.5 -553.89908 3 3 iter: 12 08:18:15 -2.7 -553.82101 3 3 iter: 13 08:18:36 -2.7 -553.83308 3 3 iter: 14 08:18:56 -2.9 -553.81927 2 3 iter: 15 08:19:16 -3.0 -553.82195 2 2 iter: 16 08:19:36 -3.2 -553.81310 2 2 iter: 17 08:19:56 -3.3 -553.81183 2 2 iter: 18 08:20:15 -3.3 -553.81409 2 2 iter: 19 08:20:35 -3.5 -553.81877 2 2 iter: 20 08:20:55 -3.6 -553.80885 2 2 iter: 21 08:21:15 -3.6 -553.81510 2 2 iter: 22 08:21:35 -3.9 -553.81758 2 2 iter: 23 08:21:54 -3.9 -553.81626 2 1 iter: 24 08:22:14 -4.1 -553.81352 2 2 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -102.02780 Potential: +64.97013 External: +0.00000 XC: -530.15166 Entropy (-ST): -2.43785 Local: +14.61473 ------------------------- Free Energy: -555.03245 Zero Kelvin: -553.81352 Fermi Level: -4.39870 Total Charge: 0.000000 electrons Dipole Moment: [-129.17554738 -68.49691712 1.23989057] Forces in eV/Ang: 0 Ti 1.03764 0.75943 0.19297 1 Ti -0.00114 0.24303 -4.47051 2 O -0.00672 -0.14688 -1.08802 3 O -0.04109 -0.10274 4.01893 4 O -0.42945 0.00878 -0.67834 5 O 0.44726 -0.01582 -0.62621 6 Ti -0.06903 -0.01633 -1.00705 7 Ti -0.26458 1.15678 4.54311 8 O 0.07771 -0.19033 -1.47690 9 O -2.35016 -0.16309 1.99952 10 O 1.72827 -0.86223 0.94104 11 Ti -0.49585 0.16653 -1.29227 12 Ti -0.01388 0.05740 -4.48233 13 O 0.00086 -0.01124 -1.01555 14 O 0.04542 -0.02296 4.10403 15 O -0.53547 -0.01547 -0.62834 16 O 0.53115 0.00601 -0.68742 17 Ti 0.05839 0.02048 -1.36630 18 Ti 0.08218 0.04669 3.21097 19 O -0.04700 -0.03789 -2.30033 20 O -2.80759 -0.13115 2.22923 21 O 2.79170 -0.06623 2.34726 22 Ti 0.59026 -0.19774 1.18339 23 Ti -0.01037 0.36751 -4.12171 24 O 0.00386 0.03517 -1.18076 25 O -0.05294 -0.03785 3.67032 26 O -0.37382 -0.02128 -0.73516 27 O 0.40044 -0.01622 -0.64259 28 Ti -0.06485 0.01172 -0.91702 29 Ti -1.32337 -0.35174 3.76261 30 O 0.03826 -0.18799 -1.41053 31 O -1.43169 -0.34781 1.04721 32 O 2.25217 0.01031 -0.12310 33 Ti -0.64686 0.00276 -1.08870 34 Ti 0.01497 0.00070 -4.45414 35 O 0.00415 0.01085 -1.02075 36 O 0.03559 0.01123 4.10214 37 O -0.54317 -0.00380 -0.62355 38 O 0.51126 0.00435 -0.70868 39 Ti 0.07501 -0.00439 -1.36708 40 Ti 0.34523 0.06841 3.46257 41 O -0.05798 0.00923 -2.31895 42 O -3.39881 -0.42597 1.29395 43 O 2.74331 -0.02353 2.28875 44 Ti 0.34600 -0.51746 -1.08604 45 Ti -0.01080 -0.50168 -4.19010 46 O -0.00978 0.12711 -1.04114 47 O -0.01753 0.12046 4.14741 48 O -0.39000 0.01316 -0.69956 49 O 0.40824 0.02485 -0.64013 50 Ti -0.05906 0.02048 -1.19800 51 Ti 0.36880 -0.43853 4.55489 52 O -0.03742 0.04169 -1.66782 53 O -2.03604 0.30500 1.58680 54 O 1.52142 0.52286 0.51687 55 Ti -0.39127 -0.20158 -1.53333 56 Ti 0.00466 -0.04005 -4.47134 57 O -0.00044 0.01168 -1.00436 58 O 0.03222 0.02494 4.16768 59 O -0.54455 0.00891 -0.62475 60 O 0.51753 -0.01288 -0.68809 61 Ti 0.05287 -0.02051 -1.37526 62 Ti 0.31132 -0.08670 3.33733 63 O -0.02473 0.01328 -2.29212 64 O -2.88464 0.44401 1.87019 65 O 2.74658 0.00897 2.33045 66 Ti 0.30909 0.22314 -1.35683 67 Ti 0.01517 -0.09607 -4.54089 68 O -0.00081 -0.02882 -1.02224 69 O -0.03726 -0.03244 4.18868 70 O -0.44133 -0.00828 -0.68040 71 O 0.45734 0.00536 -0.62557 72 Ti -0.04226 -0.01166 -1.12653 73 Ti -0.17508 -0.34310 3.66831 74 O -0.00155 -0.12316 -1.96186 75 O -2.58265 0.05439 2.23641 76 O 2.51226 0.16486 2.04040 77 Ti -0.20999 0.09059 -1.64049 78 Ti -0.00730 -0.01098 -4.51477 79 O 0.00585 -0.01450 -0.99744 80 O 0.01689 -0.01449 4.19224 81 O -0.53714 0.00576 -0.62390 82 O 0.51748 -0.00928 -0.66612 83 Ti 0.03355 0.00913 -1.38939 84 Ti 0.06819 -0.02514 3.16479 85 O -0.01801 -0.00111 -2.27498 86 O -2.81083 -0.00619 2.26703 87 O 2.76977 0.02222 2.41681 88 Pt 0.68884 0.86454 -0.48548 89 Pt 0.22713 0.29782 0.69110 90 Pt -1.09604 -0.10207 -0.78246 91 Pt 0.53407 -0.83855 -0.88906 92 Pt 1.32704 0.15928 -0.57364 93 Pt 0.37319 -0.85067 -0.30017 94 Pt -0.17401 -0.06330 -0.73179 95 Pt 0.38674 0.65061 0.41215 96 Pt 0.12343 -0.22976 0.57520 97 Pt -1.47892 -0.27289 -0.21125 98 Pt 0.50140 0.90432 -0.20707 99 Pt 0.44194 0.13758 -0.10795 100 Pt -0.44426 0.05616 -0.81880 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.2851 0.1480 14.4462 89 Pt 0.0701 2.2937 11.9933 90 Pt 0.2384 1.9956 16.4063 91 Pt 0.2820 3.7516 14.4212 92 Pt 2.4491 -0.2307 11.5467 93 Pt 1.9876 0.1701 16.4442 94 Pt 3.7161 0.2015 14.4937 95 Pt 2.5075 4.4196 11.7953 96 Pt 3.7657 2.1335 11.7788 97 Pt 2.0706 1.9947 13.7893 98 Pt 2.0013 3.8435 16.4970 99 Pt 3.7944 2.0063 16.3801 100 Pt 3.6666 3.8114 14.4537 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt Pt | | PtPt| Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti| Pt Ti | | Pt O PtTi O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:23:15 -558.62537 5 11 iter: 2 08:23:40 -1.7 -567.25611 4 12 iter: 3 08:24:02 -1.7 -556.82981 4 6 iter: 4 08:24:23 -2.0 -554.98049 3 5 iter: 5 08:24:44 -2.3 -554.80370 3 3 iter: 6 08:25:05 -2.4 -554.63829 3 3 iter: 7 08:25:26 -2.5 -554.52061 3 3 iter: 8 08:25:46 -2.6 -554.56584 3 2 iter: 9 08:26:07 -2.7 -554.64300 3 3 iter: 10 08:26:27 -2.7 -554.52915 2 3 iter: 11 08:26:48 -2.9 -554.51172 2 3 iter: 12 08:27:09 -3.0 -554.52077 2 3 iter: 13 08:27:29 -3.2 -554.52502 2 2 iter: 14 08:27:50 -3.3 -554.51341 2 2 iter: 15 08:28:10 -3.4 -554.51387 2 2 iter: 16 08:28:30 -3.4 -554.52329 2 2 iter: 17 08:28:51 -3.5 -554.52414 2 2 iter: 18 08:29:11 -3.6 -554.51335 2 2 iter: 19 08:29:31 -3.7 -554.51626 2 2 iter: 20 08:29:52 -4.0 -554.51974 2 2 iter: 21 08:30:12 -4.0 -554.51969 2 1 iter: 22 08:30:32 -4.2 -554.51911 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -46.49307 Potential: +14.42556 External: +0.00000 XC: -536.01419 Entropy (-ST): -2.34660 Local: +14.73589 ------------------------- Free Energy: -555.69240 Zero Kelvin: -554.51911 Fermi Level: -4.37490 Total Charge: 0.000000 electrons Dipole Moment: [-132.48264758 -68.52953962 1.32367608] Forces in eV/Ang: 0 Ti 0.94003 0.82381 -0.06301 1 Ti -0.00755 0.22628 -4.49830 2 O -0.00450 -0.16923 -1.08168 3 O -0.04483 -0.11445 4.06730 4 O -0.42811 0.01933 -0.69113 5 O 0.44892 -0.01573 -0.62563 6 Ti -0.06194 -0.02327 -0.92931 7 Ti 0.51861 0.70714 3.09691 8 O 0.08015 -0.19106 -1.35447 9 O -2.27760 -0.20924 1.92044 10 O 1.49264 -0.98863 0.77814 11 Ti -0.52582 0.11547 -1.29409 12 Ti -0.01224 0.05565 -4.47524 13 O 0.00046 -0.00923 -1.01815 14 O 0.05018 -0.01611 4.10027 15 O -0.53505 -0.01650 -0.62941 16 O 0.52796 0.00957 -0.70446 17 Ti 0.05987 0.02329 -1.36536 18 Ti 0.06266 0.04462 3.20144 19 O -0.04550 -0.03837 -2.30156 20 O -2.78381 -0.11073 2.24596 21 O 2.79555 -0.06395 2.34784 22 Ti 0.50496 0.11615 0.65111 23 Ti -0.01542 0.48425 -4.08415 24 O 0.00321 0.02639 -1.19924 25 O -0.04278 -0.04891 3.57902 26 O -0.36017 -0.02286 -0.75929 27 O 0.39246 -0.02118 -0.64543 28 Ti -0.07330 0.01974 -0.80284 29 Ti -1.34704 -0.43256 2.13338 30 O 0.01960 -0.25713 -1.08522 31 O -1.42252 -0.33790 1.01206 32 O 2.13012 0.00442 -0.19364 33 Ti -0.66429 0.06803 -1.12398 34 Ti 0.02333 -0.00428 -4.45052 35 O 0.00292 0.01099 -1.02192 36 O 0.04144 0.00859 4.10566 37 O -0.54491 -0.00486 -0.62468 38 O 0.50326 0.00114 -0.73141 39 Ti 0.08197 -0.00228 -1.36420 40 Ti 0.32550 0.07981 3.45435 41 O -0.06065 0.00163 -2.32211 42 O -3.38490 -0.53889 1.27404 43 O 2.74605 -0.02737 2.29489 44 Ti 0.32175 -0.52975 -1.10760 45 Ti -0.01748 -0.57759 -4.13041 46 O -0.00905 0.14949 -1.04271 47 O -0.01452 0.13556 4.15719 48 O -0.37206 0.01058 -0.71900 49 O 0.39688 0.02758 -0.64450 50 Ti -0.06562 0.02394 -1.17080 51 Ti 1.10713 -0.26894 2.52545 52 O -0.03258 -0.00355 -1.47758 53 O -1.94022 0.26384 1.50172 54 O 1.41615 0.54189 0.32871 55 Ti -0.45098 -0.21723 -1.51999 56 Ti 0.01229 -0.03268 -4.46763 57 O -0.00181 0.00838 -1.00694 58 O 0.03572 0.02740 4.15998 59 O -0.54763 0.00800 -0.62525 60 O 0.51047 -0.02263 -0.70600 61 Ti 0.05783 -0.02269 -1.37031 62 Ti 0.36037 -0.09006 3.33779 63 O -0.02905 0.01560 -2.29466 64 O -2.91768 0.52813 1.80998 65 O 2.73502 -0.00371 2.33345 66 Ti 0.26589 0.14375 -1.37810 67 Ti 0.01125 -0.12017 -4.55134 68 O -0.00058 -0.01865 -1.02109 69 O -0.03377 -0.02239 4.19434 70 O -0.43263 -0.01166 -0.69548 71 O 0.45569 0.00615 -0.62584 72 Ti -0.03978 -0.02783 -1.04538 73 Ti -0.20153 -0.50331 3.65849 74 O -0.03822 -0.09646 -1.68746 75 O -2.54864 0.06712 2.21658 76 O 2.48020 0.20533 2.02272 77 Ti -0.25786 0.11058 -1.64875 78 Ti -0.00476 -0.01010 -4.50663 79 O 0.00621 -0.01385 -0.99960 80 O 0.02179 -0.01947 4.18776 81 O -0.53714 0.00701 -0.62551 82 O 0.50983 -0.00510 -0.67963 83 Ti 0.03191 0.00808 -1.38768 84 Ti 0.06401 -0.02744 3.15652 85 O -0.01731 -0.00036 -2.27459 86 O -2.80384 -0.01515 2.26861 87 O 2.77578 0.02278 2.41656 88 Pt 0.08904 0.39626 -0.56247 89 Pt -0.18636 0.05895 1.06716 90 Pt -0.46693 -0.00974 -0.33464 91 Pt -0.10803 -0.06453 -0.82504 92 Pt 0.92904 0.14619 1.16236 93 Pt -0.12146 -0.74533 0.26411 94 Pt 0.53606 -0.53962 -1.13161 95 Pt -0.07903 0.71158 2.14581 96 Pt 0.66691 0.24187 1.44945 97 Pt -1.53978 -0.91167 -0.27448 98 Pt -0.37566 0.88559 0.30811 99 Pt 0.78438 0.02031 0.20346 100 Pt 0.52548 0.93835 -1.16232 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.2839 0.1693 14.4141 89 Pt 0.0368 2.3245 12.0931 90 Pt 0.1714 1.9905 16.2878 91 Pt 0.2982 3.7103 14.3447 92 Pt 2.6192 -0.2415 11.5472 93 Pt 2.0288 0.1187 16.3825 94 Pt 3.7020 0.1920 14.4130 95 Pt 2.5560 4.5348 11.9357 96 Pt 3.8363 2.1533 11.9788 97 Pt 2.0359 1.9814 13.8532 98 Pt 2.0375 3.9059 16.4374 99 Pt 3.8070 2.0219 16.3158 100 Pt 3.6021 3.8209 14.3577 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt Pt | | PtPt| Pt | | | | |Pt Pt Pt Ti O O Ti O | | Ti| Pt Ti | |Pt O Pti O O Ti O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:31:30 -556.66628 3 6 iter: 2 08:31:51 -2.0 -556.92575 3 5 iter: 3 08:32:13 -2.1 -555.57218 3 5 iter: 4 08:32:34 -2.2 -555.43029 3 3 iter: 5 08:32:54 -2.5 -555.32875 2 3 iter: 6 08:33:14 -2.5 -555.28203 2 2 iter: 7 08:33:35 -2.6 -555.36345 3 3 iter: 8 08:33:55 -2.7 -555.32218 3 3 iter: 9 08:34:16 -2.8 -555.25034 3 3 iter: 10 08:34:36 -3.1 -555.26469 2 2 iter: 11 08:34:56 -3.2 -555.26819 2 2 iter: 12 08:35:16 -3.3 -555.25861 2 2 iter: 13 08:35:36 -3.4 -555.25678 2 2 iter: 14 08:35:56 -3.5 -555.26623 2 2 iter: 15 08:36:16 -3.6 -555.25923 2 2 iter: 16 08:36:37 -3.7 -555.25172 2 2 iter: 17 08:36:56 -3.8 -555.25296 2 1 iter: 18 08:37:16 -4.0 -555.26021 2 2 iter: 19 08:37:36 -3.9 -555.25161 2 1 iter: 20 08:37:56 -3.9 -555.25003 2 2 iter: 21 08:38:16 -3.8 -555.25511 2 1 iter: 22 08:38:36 -4.3 -555.25574 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -47.47239 Potential: +14.35324 External: +0.00000 XC: -535.68156 Entropy (-ST): -2.36454 Local: +14.72724 ------------------------- Free Energy: -556.43801 Zero Kelvin: -555.25574 Fermi Level: -4.35518 Total Charge: 0.000000 electrons Dipole Moment: [-127.59125666 -65.92837256 1.40679286] Forces in eV/Ang: 0 Ti 0.83984 0.66444 -0.25892 1 Ti -0.00669 0.18763 -4.50299 2 O -0.00574 -0.15366 -1.07265 3 O -0.04116 -0.09514 4.09232 4 O -0.44306 0.02183 -0.69073 5 O 0.46050 -0.01290 -0.62623 6 Ti -0.05138 -0.01589 -1.00398 7 Ti 0.58405 0.54900 2.69586 8 O 0.05126 -0.13499 -1.45488 9 O -2.17955 -0.24707 1.83768 10 O 1.53977 -0.87067 0.91689 11 Ti -0.56002 0.08243 -1.28694 12 Ti -0.00852 0.04950 -4.47545 13 O 0.00030 -0.00999 -1.01976 14 O 0.05046 -0.01302 4.11146 15 O -0.53415 -0.01495 -0.62981 16 O 0.52637 0.01396 -0.70298 17 Ti 0.05335 0.02171 -1.36357 18 Ti 0.05726 0.04428 3.19340 19 O -0.03779 -0.04109 -2.29429 20 O -2.79227 -0.09412 2.25630 21 O 2.79048 -0.05390 2.35124 22 Ti 0.52015 0.08605 0.91036 23 Ti -0.01101 0.45416 -4.14286 24 O 0.00359 0.01938 -1.18556 25 O -0.05323 -0.04855 3.65975 26 O -0.37826 -0.03124 -0.74162 27 O 0.40707 -0.01973 -0.64358 28 Ti -0.06441 0.02911 -0.88689 29 Ti -0.78022 0.08755 3.89499 30 O 0.02666 -0.31532 -1.21285 31 O -1.59604 -0.26383 1.12656 32 O 2.17368 0.00544 0.18005 33 Ti -0.65971 0.06659 -1.08855 34 Ti 0.02077 0.00150 -4.45146 35 O 0.00379 0.00854 -1.02430 36 O 0.03565 0.00576 4.10821 37 O -0.54240 -0.00485 -0.62543 38 O 0.50109 -0.01337 -0.71770 39 Ti 0.07387 -0.00174 -1.36265 40 Ti 0.29718 0.09240 3.46021 41 O -0.05498 0.00022 -2.31426 42 O -3.28837 -0.52664 1.35222 43 O 2.74917 -0.02767 2.28703 44 Ti 0.36165 -0.49365 -1.07364 45 Ti -0.00846 -0.51567 -4.16951 46 O -0.01058 0.13447 -1.04294 47 O -0.01317 0.12210 4.16003 48 O -0.39065 0.01125 -0.70588 49 O 0.40998 0.02509 -0.64313 50 Ti -0.06087 0.01993 -1.19306 51 Ti 0.55193 -0.23170 4.01900 52 O -0.02529 0.03986 -1.63877 53 O -1.95094 0.22997 1.50681 54 O 1.72001 0.40621 0.70767 55 Ti -0.44923 -0.21468 -1.49449 56 Ti 0.00609 -0.03194 -4.46805 57 O -0.00084 0.00871 -1.00832 58 O 0.03475 0.02546 4.15969 59 O -0.54411 0.00760 -0.62578 60 O 0.51449 -0.01631 -0.69182 61 Ti 0.05213 -0.02070 -1.36835 62 Ti 0.33255 -0.09691 3.34509 63 O -0.02748 0.01881 -2.28834 64 O -2.90753 0.47915 1.81748 65 O 2.74510 0.00533 2.32422 66 Ti 0.32537 0.15862 -1.39861 67 Ti 0.01251 -0.11009 -4.53925 68 O 0.00033 -0.01217 -1.02055 69 O -0.03894 -0.02252 4.18231 70 O -0.44372 -0.00554 -0.69692 71 O 0.46424 0.00547 -0.62688 72 Ti -0.03048 -0.03874 -1.00652 73 Ti -0.19432 -0.64204 3.72394 74 O -0.03639 -0.08749 -1.61843 75 O -2.52771 0.07316 2.19097 76 O 2.45900 0.22067 1.99167 77 Ti -0.30180 0.13578 -1.63442 78 Ti -0.00705 -0.01143 -4.50216 79 O 0.00557 -0.01042 -1.00190 80 O 0.02517 -0.01949 4.18383 81 O -0.53511 0.00738 -0.62689 82 O 0.51120 0.00200 -0.68407 83 Ti 0.02723 0.00616 -1.38610 84 Ti 0.05897 -0.02837 3.15387 85 O -0.01549 -0.00002 -2.26735 86 O -2.80609 -0.01881 2.28138 87 O 2.77749 0.02030 2.41070 88 Pt -0.28370 -0.17756 -0.64494 89 Pt -0.38027 -0.13537 -0.05208 90 Pt 0.40219 0.05275 0.15999 91 Pt -0.60710 1.08634 -0.32408 92 Pt 0.72828 0.37076 1.46924 93 Pt -0.44852 -0.25989 0.37408 94 Pt 0.86405 -0.63730 -1.26192 95 Pt 0.20999 0.24092 0.18898 96 Pt 0.16544 0.10267 -0.56716 97 Pt -1.28230 -1.44576 -0.57372 98 Pt -0.81527 0.45177 0.49274 99 Pt 0.44052 -0.03512 0.15549 100 Pt 1.23767 1.33759 -0.98140 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.2608 0.1602 14.3185 89 Pt -0.0335 2.3434 12.0872 90 Pt 0.1776 1.9937 16.2045 91 Pt 0.2773 3.7679 14.2510 92 Pt 2.8192 -0.2294 11.6029 93 Pt 2.0216 0.0736 16.3522 94 Pt 3.7210 0.1803 14.2275 95 Pt 2.6365 4.6513 11.9693 96 Pt 3.8856 2.1801 11.9902 97 Pt 1.9940 1.8742 13.8420 98 Pt 1.9946 3.9762 16.4193 99 Pt 3.8350 2.0299 16.2554 100 Pt 3.6041 3.8837 14.1840 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt Pt | | PtPt| Pt | | | | | Pt O Ti O O Ti O | |Pt Ti| Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:39:36 -565.10372 6 11 iter: 2 08:39:57 -1.8 -559.22323 4 6 iter: 3 08:40:19 -1.8 -558.80691 4 6 iter: 4 08:40:40 -2.0 -556.66788 3 6 iter: 5 08:41:00 -2.2 -556.26144 3 3 iter: 6 08:41:20 -2.3 -556.07881 3 3 iter: 7 08:41:40 -2.5 -556.10189 3 3 iter: 8 08:41:59 -2.5 -556.00421 3 3 iter: 9 08:42:20 -2.6 -555.89331 2 3 iter: 10 08:42:39 -2.7 -555.93859 3 3 iter: 11 08:42:59 -2.8 -555.89367 2 3 iter: 12 08:43:19 -3.0 -555.88800 2 2 iter: 13 08:43:38 -3.1 -555.88805 2 2 iter: 14 08:43:58 -3.2 -555.90560 3 3 iter: 15 08:44:18 -3.2 -555.88973 2 2 iter: 16 08:44:37 -3.4 -555.88904 2 2 iter: 17 08:44:57 -3.4 -555.89246 2 2 iter: 18 08:45:17 -3.5 -555.89464 2 2 iter: 19 08:45:36 -3.7 -555.88959 2 2 iter: 20 08:45:56 -3.9 -555.89150 2 2 iter: 21 08:46:15 -4.0 -555.89216 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -82.84836 Potential: +45.63986 External: +0.00000 XC: -532.23713 Entropy (-ST): -2.36051 Local: +14.73372 ------------------------- Free Energy: -557.07242 Zero Kelvin: -555.89216 Fermi Level: -4.35854 Total Charge: -0.000000 electrons Dipole Moment: [-120.90192482 -62.84963326 1.3819905 ] Forces in eV/Ang: 0 Ti 0.82088 0.57647 -0.40063 1 Ti -0.00513 0.18407 -4.50940 2 O -0.00612 -0.15911 -1.06763 3 O -0.04693 -0.09464 4.10391 4 O -0.44645 0.02201 -0.69543 5 O 0.46208 -0.01312 -0.62605 6 Ti -0.04783 -0.01221 -1.00628 7 Ti 0.44445 0.65003 2.70011 8 O 0.05813 -0.10936 -1.43891 9 O -2.03575 -0.29768 1.73265 10 O 1.65221 -0.70776 1.12273 11 Ti -0.60777 0.06437 -1.25882 12 Ti -0.00599 0.04813 -4.47252 13 O 0.00026 -0.01094 -1.02083 14 O 0.05348 -0.01128 4.11044 15 O -0.53327 -0.01504 -0.62979 16 O 0.52273 0.01861 -0.70507 17 Ti 0.05163 0.02236 -1.36225 18 Ti 0.05676 0.04649 3.19900 19 O -0.03485 -0.04884 -2.29841 20 O -2.80311 -0.08451 2.25275 21 O 2.79255 -0.04931 2.34467 22 Ti 0.50389 0.17370 0.89922 23 Ti -0.00474 0.47527 -4.14720 24 O 0.00331 0.01776 -1.18591 25 O -0.05317 -0.05776 3.65348 26 O -0.38580 -0.03655 -0.74282 27 O 0.40611 -0.02049 -0.64342 28 Ti -0.06412 0.03087 -0.85680 29 Ti -0.62699 0.14977 3.94533 30 O 0.00044 -0.33616 -1.24135 31 O -1.56095 -0.24711 1.05073 32 O 2.26926 -0.15455 0.39801 33 Ti -0.69513 0.06365 -1.04345 34 Ti 0.01978 0.00454 -4.44720 35 O 0.00398 0.00780 -1.02589 36 O 0.03533 0.00346 4.10186 37 O -0.54067 -0.00514 -0.62579 38 O 0.50251 -0.02248 -0.71971 39 Ti 0.07315 -0.00185 -1.36139 40 Ti 0.30548 0.11040 3.49471 41 O -0.05352 -0.00014 -2.31854 42 O -3.28842 -0.57548 1.31023 43 O 2.74495 -0.02911 2.27389 44 Ti 0.37356 -0.50113 -1.05655 45 Ti -0.00743 -0.52556 -4.16158 46 O -0.01049 0.13770 -1.04346 47 O -0.01301 0.12268 4.16021 48 O -0.39043 0.01544 -0.70880 49 O 0.40904 0.02582 -0.64358 50 Ti -0.06025 0.01794 -1.19318 51 Ti 0.55203 -0.20046 4.14097 52 O -0.02991 0.05721 -1.64583 53 O -1.91125 0.21957 1.46139 54 O 1.85364 0.38164 0.86850 55 Ti -0.46411 -0.21783 -1.46237 56 Ti 0.00452 -0.03376 -4.46412 57 O -0.00023 0.00962 -1.00895 58 O 0.03499 0.02625 4.15418 59 O -0.54198 0.00812 -0.62597 60 O 0.51455 -0.01340 -0.69470 61 Ti 0.05090 -0.02199 -1.36693 62 Ti 0.34797 -0.10856 3.37040 63 O -0.02820 0.02459 -2.29234 64 O -2.91634 0.50429 1.77794 65 O 2.74568 0.01114 2.31023 66 Ti 0.38295 0.18761 -1.41110 67 Ti 0.01213 -0.11579 -4.53865 68 O 0.00062 -0.01039 -1.01927 69 O -0.04247 -0.02379 4.18575 70 O -0.44482 -0.00683 -0.69886 71 O 0.46582 0.00607 -0.62651 72 Ti -0.02502 -0.04310 -0.97764 73 Ti -0.19776 -0.79468 3.79025 74 O -0.03172 -0.12403 -1.57894 75 O -2.50419 0.07857 2.15962 76 O 2.43354 0.23959 1.95494 77 Ti -0.34744 0.16398 -1.60646 78 Ti -0.00603 -0.01297 -4.49768 79 O 0.00491 -0.00885 -1.00311 80 O 0.02897 -0.02077 4.17566 81 O -0.53359 0.00809 -0.62731 82 O 0.50896 0.00467 -0.69105 83 Ti 0.02490 0.00581 -1.38639 84 Ti 0.05205 -0.03065 3.16023 85 O -0.01498 -0.00007 -2.26937 86 O -2.80474 -0.01542 2.28947 87 O 2.78292 0.01645 2.39868 88 Pt -0.78232 -0.75709 -0.04920 89 Pt -0.30553 -0.26926 -0.09950 90 Pt 0.81918 0.18470 -0.26621 91 Pt 0.30362 0.30876 0.06179 92 Pt 0.27052 -0.09558 0.98551 93 Pt -0.04064 0.19771 -0.38429 94 Pt 1.06829 -0.79706 -0.05666 95 Pt -0.23340 0.46008 -1.02335 96 Pt -0.04857 0.51704 -0.48514 97 Pt -0.71040 1.61555 -0.51792 98 Pt -0.14762 -0.29460 -0.46432 99 Pt -0.49808 0.16288 -0.61429 100 Pt 0.29266 -0.31113 0.81257 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.1687 0.0807 14.2366 89 Pt -0.1174 2.3459 12.0777 90 Pt 0.2444 2.0114 16.0959 91 Pt 0.2869 3.8305 14.1703 92 Pt 3.0192 -0.2429 11.6976 93 Pt 2.0220 0.0545 16.2794 94 Pt 3.8235 0.0979 14.0781 95 Pt 2.6918 4.8062 11.9143 96 Pt 3.9302 2.2571 11.9918 97 Pt 1.9141 1.9426 13.7695 98 Pt 1.9598 4.0064 16.3481 99 Pt 3.8095 2.0524 16.1380 100 Pt 3.6163 3.9047 14.1127 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt Pt | | Pt| | | Pt | Pt | | Pt O Ti O O Ti O | Pt Ti| Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:47:13 -557.50184 3 6 iter: 2 08:47:34 -2.2 -556.93692 3 5 iter: 3 08:47:56 -2.0 -556.57224 3 4 iter: 4 08:48:16 -2.5 -556.39778 2 3 iter: 5 08:48:36 -2.6 -556.37057 2 2 iter: 6 08:48:56 -2.6 -556.32282 3 3 iter: 7 08:49:16 -2.7 -556.32141 3 3 iter: 8 08:49:37 -2.8 -556.35376 3 3 iter: 9 08:49:57 -2.9 -556.33330 2 2 iter: 10 08:50:17 -3.1 -556.30933 2 2 iter: 11 08:50:36 -3.3 -556.31691 2 2 iter: 12 08:50:57 -3.3 -556.31778 2 2 iter: 13 08:51:16 -3.4 -556.30345 2 2 iter: 14 08:51:36 -3.5 -556.31341 2 2 iter: 15 08:51:56 -3.7 -556.31634 2 2 iter: 16 08:52:16 -3.6 -556.31132 2 2 iter: 17 08:52:36 -3.9 -556.30618 2 2 iter: 18 08:52:56 -4.0 -556.30696 2 1 iter: 19 08:53:15 -4.2 -556.30832 2 1 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -107.59739 Potential: +67.41377 External: +0.00000 XC: -529.58931 Entropy (-ST): -2.34591 Local: +14.63756 ------------------------- Free Energy: -557.48128 Zero Kelvin: -556.30832 Fermi Level: -4.37201 Total Charge: 0.000000 electrons Dipole Moment: [-112.53163925 -51.64309827 1.34010607] Forces in eV/Ang: 0 Ti 0.84583 0.48981 -0.49528 1 Ti -0.00141 0.18562 -4.51336 2 O -0.00593 -0.16279 -1.06545 3 O -0.05495 -0.09136 4.10974 4 O -0.44717 0.02221 -0.69908 5 O 0.45997 -0.01346 -0.62546 6 Ti -0.04723 -0.01354 -1.01625 7 Ti 0.30748 0.94686 3.08997 8 O 0.05460 -0.07436 -1.42725 9 O -1.86730 -0.35394 1.60337 10 O 1.71493 -0.56914 1.27813 11 Ti -0.67135 0.03624 -1.21555 12 Ti -0.00722 0.04888 -4.47008 13 O 0.00042 -0.01117 -1.02188 14 O 0.05744 -0.00840 4.10660 15 O -0.53054 -0.01521 -0.62890 16 O 0.52044 0.02451 -0.70602 17 Ti 0.05078 0.02244 -1.36228 18 Ti 0.05671 0.05084 3.20691 19 O -0.02719 -0.05799 -2.29786 20 O -2.81658 -0.07631 2.24492 21 O 2.80151 -0.04901 2.33159 22 Ti 0.56523 0.27329 0.91379 23 Ti -0.00243 0.48981 -4.14589 24 O 0.00428 0.01783 -1.18792 25 O -0.05547 -0.06293 3.64226 26 O -0.38669 -0.03913 -0.74702 27 O 0.40237 -0.02061 -0.64232 28 Ti -0.06148 0.02801 -0.80717 29 Ti -0.54082 0.03402 4.22786 30 O -0.00893 -0.32893 -1.24788 31 O -1.51812 -0.22653 1.00320 32 O 2.39354 -0.30016 0.55393 33 Ti -0.73978 0.07337 -0.99740 34 Ti 0.01796 0.00329 -4.44430 35 O 0.00447 0.00855 -1.02712 36 O 0.03329 0.00151 4.09695 37 O -0.53760 -0.00485 -0.62539 38 O 0.50180 -0.02432 -0.72338 39 Ti 0.07204 -0.00228 -1.36200 40 Ti 0.27045 0.13531 3.52806 41 O -0.04971 -0.00415 -2.31654 42 O -3.27975 -0.59415 1.30097 43 O 2.75033 -0.03089 2.26248 44 Ti 0.45888 -0.54313 -1.00056 45 Ti -0.00809 -0.53359 -4.15418 46 O -0.01086 0.14032 -1.04444 47 O -0.01534 0.12744 4.14983 48 O -0.38789 0.02082 -0.71551 49 O 0.40597 0.02587 -0.64321 50 Ti -0.05993 0.01997 -1.18559 51 Ti 0.62201 -0.23036 3.84172 52 O -0.02792 0.05247 -1.61091 53 O -1.83724 0.21046 1.38445 54 O 1.75274 0.30737 0.77087 55 Ti -0.50223 -0.22374 -1.42906 56 Ti 0.00431 -0.03531 -4.46209 57 O 0.00020 0.00968 -1.00965 58 O 0.03634 0.02738 4.15173 59 O -0.53918 0.00805 -0.62510 60 O 0.51312 -0.00962 -0.70118 61 Ti 0.05075 -0.02208 -1.36648 62 Ti 0.35701 -0.12298 3.39524 63 O -0.02940 0.03371 -2.29597 64 O -2.93624 0.53129 1.74069 65 O 2.74817 0.01773 2.29785 66 Ti 0.44283 0.20246 -1.40956 67 Ti 0.01180 -0.12448 -4.53804 68 O 0.00101 -0.00894 -1.01870 69 O -0.04819 -0.02374 4.19138 70 O -0.44293 -0.01468 -0.70237 71 O 0.46405 0.00676 -0.62573 72 Ti -0.02168 -0.04117 -0.93886 73 Ti -0.22388 -0.99808 3.88230 74 O -0.03206 -0.21724 -1.56577 75 O -2.46757 0.08767 2.11452 76 O 2.37705 0.29369 1.87505 77 Ti -0.40200 0.19898 -1.57105 78 Ti -0.00573 -0.01228 -4.49547 79 O 0.00473 -0.00838 -1.00448 80 O 0.03380 -0.02286 4.16875 81 O -0.53139 0.00889 -0.62718 82 O 0.50692 -0.00023 -0.69867 83 Ti 0.02446 0.00565 -1.38850 84 Ti 0.04366 -0.03561 3.16634 85 O -0.01493 -0.00064 -2.27107 86 O -2.80596 -0.00687 2.29099 87 O 2.79338 0.01149 2.38381 88 Pt 0.17817 0.31862 0.17215 89 Pt -0.67090 -0.37174 -0.26115 90 Pt 0.65565 -0.19391 -0.52846 91 Pt -0.12419 0.86212 0.22405 92 Pt -0.23433 -0.20061 -0.89225 93 Pt 0.08592 0.35226 -0.90187 94 Pt -0.23817 1.00999 1.29262 95 Pt -0.20079 0.63638 -0.62121 96 Pt -0.41475 0.20507 -0.72553 97 Pt 1.02195 -0.96011 0.09929 98 Pt 0.07165 -0.12995 -0.28112 99 Pt -0.71923 -0.06842 -0.88642 100 Pt 0.06410 -0.31523 0.84191 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.1309 0.0610 14.1766 89 Pt -0.2218 2.3354 12.0383 90 Pt 0.3394 2.0051 15.9564 91 Pt 0.2815 3.9312 14.1041 92 Pt 3.1529 -0.2889 11.6282 93 Pt 2.0289 0.0692 16.1420 94 Pt 3.8791 0.1083 14.0726 95 Pt 2.7288 4.9954 11.8302 96 Pt 3.9330 2.3421 11.9401 97 Pt 1.9156 1.8931 13.6490 98 Pt 1.9419 4.0188 16.2655 99 Pt 3.7384 2.0612 15.9716 100 Pt 3.6399 3.9201 14.1118 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | Pt | Pt Pt | | Pt| | | Pt | Pt | | Pt O Ti O O Ti O | Pt Ti| Ptt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:54:14 -559.76363 3 6 iter: 2 08:54:36 -1.8 -569.16051 4 7 iter: 3 08:54:57 -1.7 -558.61256 4 6 iter: 4 08:55:19 -2.1 -557.06882 3 5 iter: 5 08:55:38 -2.5 -557.10679 2 2 iter: 6 08:55:59 -2.5 -556.95269 3 3 iter: 7 08:56:19 -2.7 -556.89739 3 2 iter: 8 08:56:39 -2.7 -556.93451 2 2 iter: 9 08:56:59 -2.7 -556.92917 3 3 iter: 10 08:57:20 -2.9 -556.86946 2 3 iter: 11 08:57:40 -2.9 -556.88367 2 3 iter: 12 08:58:00 -3.2 -556.88406 2 2 iter: 13 08:58:20 -3.3 -556.88209 2 2 iter: 14 08:58:40 -3.5 -556.87977 2 2 iter: 15 08:59:00 -3.5 -556.88011 2 2 iter: 16 08:59:20 -3.6 -556.88397 2 2 iter: 17 08:59:40 -3.7 -556.87828 2 2 iter: 18 08:59:59 -3.8 -556.88125 2 2 iter: 19 09:00:20 -4.0 -556.88047 2 2 iter: 20 09:00:39 -4.2 -556.88157 2 1 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -113.35714 Potential: +71.99825 External: +0.00000 XC: -528.99720 Entropy (-ST): -2.31724 Local: +14.63314 ------------------------- Free Energy: -558.04019 Zero Kelvin: -556.88157 Fermi Level: -4.38695 Total Charge: 0.000000 electrons Dipole Moment: [-103.43898232 -49.83136525 1.2845934 ] Forces in eV/Ang: 0 Ti 0.92189 0.48331 -0.51532 1 Ti 0.00032 0.19340 -4.51412 2 O -0.00736 -0.17287 -1.06414 3 O -0.06146 -0.09434 4.11699 4 O -0.44437 0.02939 -0.71293 5 O 0.45367 -0.01430 -0.62519 6 Ti -0.05295 -0.02019 -0.95501 7 Ti 0.27818 0.65815 2.24607 8 O 0.06161 -0.05905 -1.36967 9 O -1.66562 -0.43695 1.45226 10 O 1.63515 -0.56152 1.25187 11 Ti -0.74310 -0.01295 -1.17101 12 Ti -0.00767 0.04884 -4.46111 13 O 0.00036 -0.00988 -1.02269 14 O 0.06041 -0.00221 4.09706 15 O -0.52841 -0.01545 -0.62841 16 O 0.52022 0.02638 -0.71934 17 Ti 0.05363 0.02285 -1.36126 18 Ti 0.05747 0.05612 3.21170 19 O -0.02189 -0.07128 -2.29728 20 O -2.82956 -0.06860 2.23796 21 O 2.81389 -0.05052 2.32072 22 Ti 0.70814 0.39568 0.92713 23 Ti -0.00261 0.52387 -4.12456 24 O 0.00633 0.01777 -1.19443 25 O -0.06858 -0.07791 3.58909 26 O -0.37368 -0.03949 -0.76083 27 O 0.39183 -0.02201 -0.64221 28 Ti -0.06909 0.02361 -0.75457 29 Ti -0.60669 0.08461 3.96298 30 O 0.00150 -0.34621 -1.18076 31 O -1.45212 -0.16617 0.95881 32 O 2.44502 -0.35252 0.53838 33 Ti -0.77165 0.08759 -0.98540 34 Ti 0.02153 -0.00144 -4.43950 35 O 0.00392 0.00981 -1.02714 36 O 0.03255 0.00042 4.09286 37 O -0.53672 -0.00462 -0.62525 38 O 0.49804 -0.02382 -0.73466 39 Ti 0.07673 -0.00260 -1.36153 40 Ti 0.27037 0.16199 3.57268 41 O -0.04841 -0.00407 -2.31607 42 O -3.33747 -0.66706 1.21989 43 O 2.75109 -0.03406 2.25273 44 Ti 0.60568 -0.64131 -0.90978 45 Ti -0.01397 -0.56371 -4.12344 46 O -0.01046 0.14863 -1.04724 47 O -0.01921 0.13740 4.13170 48 O -0.37122 0.02059 -0.72396 49 O 0.39633 0.02716 -0.64359 50 Ti -0.06106 0.02428 -1.17912 51 Ti 0.56802 -0.29218 3.57791 52 O -0.02167 0.03489 -1.55188 53 O -1.75053 0.18992 1.31552 54 O 1.54335 0.15059 0.53411 55 Ti -0.55030 -0.22046 -1.39170 56 Ti 0.01003 -0.03422 -4.45927 57 O -0.00003 0.00754 -1.01045 58 O 0.03725 0.02664 4.14897 59 O -0.53846 0.00805 -0.62419 60 O 0.50649 -0.00913 -0.70868 61 Ti 0.05399 -0.02245 -1.36589 62 Ti 0.38541 -0.13904 3.42502 63 O -0.03108 0.04140 -2.29949 64 O -2.96977 0.58714 1.68629 65 O 2.74804 0.02142 2.28805 66 Ti 0.52602 0.20307 -1.40459 67 Ti 0.00784 -0.13709 -4.53135 68 O 0.00170 -0.00822 -1.01997 69 O -0.05674 -0.02415 4.19043 70 O -0.43311 -0.01783 -0.70937 71 O 0.45866 0.00723 -0.62527 72 Ti -0.01961 -0.03567 -0.85102 73 Ti -0.27357 -1.25813 3.92354 74 O -0.01299 -0.28049 -1.38048 75 O -2.41373 0.10465 2.06120 76 O 2.27950 0.39340 1.74390 77 Ti -0.47351 0.24298 -1.54780 78 Ti -0.00322 -0.00756 -4.48920 79 O 0.00464 -0.00949 -1.00585 80 O 0.04082 -0.02713 4.15843 81 O -0.52944 0.00865 -0.62695 82 O 0.50251 -0.00680 -0.70964 83 Ti 0.02632 0.00645 -1.38986 84 Ti 0.04324 -0.04154 3.17195 85 O -0.01564 -0.00172 -2.27188 86 O -2.81771 0.00473 2.28490 87 O 2.80522 0.00328 2.36910 88 Pt 0.06357 0.20596 -0.09075 89 Pt -0.44454 -0.16215 0.27758 90 Pt 0.04335 0.20708 -0.53972 91 Pt 0.44008 -0.30765 -0.22831 92 Pt -0.24339 0.55181 0.34622 93 Pt 0.18736 -0.39229 -0.47401 94 Pt -0.23845 0.70371 0.66243 95 Pt 0.28569 0.65624 0.52169 96 Pt -0.47367 -0.01293 -0.71564 97 Pt 0.38127 0.15477 -0.03570 98 Pt 0.10672 0.32896 0.05696 99 Pt -0.17878 -0.04988 -0.32848 100 Pt -0.54409 0.01372 -0.41029 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.1005 0.0522 14.1029 89 Pt -0.3274 2.3297 12.0238 90 Pt 0.4072 2.0183 15.8028 91 Pt 0.3107 3.9766 14.0149 92 Pt 3.2824 -0.2852 11.6104 93 Pt 2.0450 0.0438 16.0097 94 Pt 3.9140 0.1394 14.0559 95 Pt 2.7972 5.1954 11.8022 96 Pt 3.9167 2.4096 11.8610 97 Pt 1.9108 1.8744 13.5373 98 Pt 1.9293 4.0599 16.2001 99 Pt 3.6850 2.0683 15.8209 100 Pt 3.6178 3.9448 14.0418 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | PtPt| Pt | | Pt O Ti O O Ti O | Pt Ti| Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:01:38 -558.06809 3 6 iter: 2 09:02:00 -2.0 -561.66705 3 6 iter: 3 09:02:22 -1.9 -557.82198 4 5 iter: 4 09:02:43 -2.4 -557.43300 2 3 iter: 5 09:03:03 -2.6 -557.39773 2 2 iter: 6 09:03:23 -2.7 -557.35698 2 2 iter: 7 09:03:44 -2.8 -557.33709 3 2 iter: 8 09:04:04 -2.9 -557.37076 2 2 iter: 9 09:04:25 -3.0 -557.37026 2 2 iter: 10 09:04:45 -3.1 -557.33994 2 2 iter: 11 09:05:06 -3.2 -557.34577 2 2 iter: 12 09:05:26 -3.4 -557.35639 2 2 iter: 13 09:05:47 -3.5 -557.34505 2 2 iter: 14 09:06:07 -3.7 -557.34467 2 2 iter: 15 09:06:27 -3.8 -557.35099 2 2 iter: 16 09:06:48 -3.9 -557.34685 2 2 iter: 17 09:07:08 -4.0 -557.34310 2 2 iter: 18 09:07:28 -3.9 -557.34683 2 1 iter: 19 09:07:48 -4.2 -557.34822 2 1 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -106.24134 Potential: +64.83720 External: +0.00000 XC: -529.47175 Entropy (-ST): -2.27565 Local: +14.66549 ------------------------- Free Energy: -558.48605 Zero Kelvin: -557.34822 Fermi Level: -4.39184 Total Charge: 0.000000 electrons Dipole Moment: [-96.11284301 -49.47300062 1.2687566 ] Forces in eV/Ang: 0 Ti 0.95632 0.46623 -0.56299 1 Ti 0.00159 0.19118 -4.51644 2 O -0.00942 -0.17425 -1.06080 3 O -0.06247 -0.09667 4.13135 4 O -0.44572 0.03577 -0.72481 5 O 0.45302 -0.01480 -0.62589 6 Ti -0.05516 -0.02813 -0.90711 7 Ti 0.13984 0.58515 1.98869 8 O 0.07068 -0.04937 -1.32264 9 O -1.51660 -0.51898 1.31856 10 O 1.65765 -0.51703 1.31464 11 Ti -0.81239 -0.02803 -1.11455 12 Ti -0.00746 0.04970 -4.45402 13 O 0.00064 -0.00876 -1.02377 14 O 0.06259 0.00195 4.08327 15 O -0.52577 -0.01514 -0.62870 16 O 0.51772 0.02624 -0.73060 17 Ti 0.05260 0.02176 -1.35815 18 Ti 0.05304 0.06234 3.21261 19 O -0.01412 -0.08481 -2.29356 20 O -2.83675 -0.05741 2.23370 21 O 2.82820 -0.05563 2.30996 22 Ti 0.83838 0.47628 0.93431 23 Ti -0.00270 0.53354 -4.12537 24 O 0.00959 0.01662 -1.19339 25 O -0.09180 -0.08485 3.58143 26 O -0.37311 -0.03759 -0.76972 27 O 0.38995 -0.02231 -0.64199 28 Ti -0.06994 0.01538 -0.71446 29 Ti -0.70369 0.09236 3.55604 30 O 0.00668 -0.34506 -1.20456 31 O -1.34236 -0.12278 0.86098 32 O 2.43283 -0.37542 0.56933 33 Ti -0.80766 0.08020 -0.97267 34 Ti 0.02266 -0.00655 -4.43525 35 O 0.00342 0.01141 -1.02749 36 O 0.03455 0.00168 4.08697 37 O -0.53493 -0.00405 -0.62562 38 O 0.49656 -0.02065 -0.74347 39 Ti 0.07631 -0.00314 -1.36062 40 Ti 0.24437 0.19448 3.61880 41 O -0.04479 -0.00487 -2.31054 42 O -3.33028 -0.74381 1.16471 43 O 2.75849 -0.03720 2.24364 44 Ti 0.71062 -0.70293 -0.85673 45 Ti -0.01903 -0.56566 -4.11482 46 O -0.01025 0.14949 -1.04896 47 O -0.02134 0.13711 4.12090 48 O -0.36456 0.01862 -0.73013 49 O 0.39544 0.02739 -0.64379 50 Ti -0.05524 0.03145 -1.17645 51 Ti 0.34154 -0.26616 3.95191 52 O -0.01763 0.01715 -1.53391 53 O -1.67503 0.17595 1.24776 54 O 1.46981 -0.00588 0.49214 55 Ti -0.59254 -0.20806 -1.34932 56 Ti 0.01492 -0.03326 -4.45849 57 O 0.00022 0.00573 -1.01165 58 O 0.03763 0.02436 4.14540 59 O -0.53676 0.00795 -0.62388 60 O 0.49992 -0.00608 -0.71357 61 Ti 0.05320 -0.02156 -1.36346 62 Ti 0.39778 -0.16179 3.45633 63 O -0.03030 0.05036 -2.30040 64 O -2.97951 0.62907 1.63376 65 O 2.75129 0.02564 2.27712 66 Ti 0.57605 0.17040 -1.40131 67 Ti 0.00408 -0.14238 -4.52670 68 O 0.00255 -0.00785 -1.02025 69 O -0.06185 -0.02075 4.18995 70 O -0.43050 -0.02074 -0.71136 71 O 0.45861 0.00760 -0.62539 72 Ti -0.01551 -0.02708 -0.78887 73 Ti -0.28011 -1.48970 4.04254 74 O 0.00997 -0.32376 -1.27753 75 O -2.35090 0.13232 1.99334 76 O 2.18621 0.47180 1.62728 77 Ti -0.52828 0.26499 -1.51926 78 Ti -0.00216 -0.00308 -4.48420 79 O 0.00445 -0.01068 -1.00748 80 O 0.04661 -0.02897 4.14666 81 O -0.52695 0.00827 -0.62741 82 O 0.50031 -0.01578 -0.71688 83 Ti 0.02589 0.00716 -1.38984 84 Ti 0.03949 -0.04737 3.17359 85 O -0.01527 -0.00260 -2.27005 86 O -2.82632 0.02079 2.28552 87 O 2.81723 -0.00451 2.35382 88 Pt 0.01715 0.16786 -0.22594 89 Pt -0.33642 -0.06676 0.28735 90 Pt -0.19130 0.23633 -0.26004 91 Pt 0.48864 -0.43290 -0.38101 92 Pt -0.41313 0.62871 0.36127 93 Pt -0.00120 -0.68082 -0.12311 94 Pt 0.03414 0.20378 0.40375 95 Pt 0.42499 0.84349 0.15377 96 Pt -0.35020 0.05847 -0.50664 97 Pt 0.24506 0.30132 -0.24923 98 Pt 0.20492 0.48583 0.13979 99 Pt -0.00567 0.26619 0.27094 100 Pt -0.64939 0.30943 -0.57622 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0701 0.0434 14.0291 89 Pt -0.4330 2.3241 12.0093 90 Pt 0.4751 2.0315 15.6492 91 Pt 0.3398 4.0219 13.9256 92 Pt 3.4120 -0.2814 11.5926 93 Pt 2.0612 0.0184 15.8775 94 Pt 3.9489 0.1706 14.0392 95 Pt 2.8656 5.3954 11.7743 96 Pt 3.9003 2.4771 11.7818 97 Pt 1.9060 1.8557 13.4257 98 Pt 1.9167 4.1010 16.1347 99 Pt 3.6316 2.0755 15.6703 100 Pt 3.5957 3.9696 13.9717 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | PtPt| Pt | | | O Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:08:48 -558.88432 3 6 iter: 2 09:09:10 -1.9 -564.21151 4 7 iter: 3 09:09:32 -1.8 -558.48949 4 6 iter: 4 09:09:53 -2.3 -557.79382 3 4 iter: 5 09:10:14 -2.6 -557.75662 2 2 iter: 6 09:10:34 -2.7 -557.68941 3 2 iter: 7 09:10:54 -2.8 -557.65101 2 2 iter: 8 09:11:15 -2.8 -557.67220 2 2 iter: 9 09:11:35 -3.0 -557.68198 2 3 iter: 10 09:11:56 -3.1 -557.65010 2 2 iter: 11 09:12:16 -3.1 -557.65527 2 2 iter: 12 09:12:36 -3.3 -557.66542 2 2 iter: 13 09:12:57 -3.5 -557.66198 2 2 iter: 14 09:13:17 -3.6 -557.65888 2 2 iter: 15 09:13:37 -3.6 -557.65800 2 2 iter: 16 09:13:58 -3.7 -557.66207 2 2 iter: 17 09:14:18 -3.8 -557.66028 2 2 iter: 18 09:14:38 -4.0 -557.65659 2 2 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -95.26287 Potential: +54.32512 External: +0.00000 XC: -530.27303 Entropy (-ST): -2.24700 Local: +14.67770 ------------------------- Free Energy: -558.78009 Zero Kelvin: -557.65659 Fermi Level: -4.39316 Total Charge: 0.000000 electrons Dipole Moment: [-90.9134326 -48.75373065 1.2474352 ] Forces in eV/Ang: 0 Ti 0.96137 0.46362 -0.58137 1 Ti 0.00202 0.18986 -4.51561 2 O -0.01084 -0.17210 -1.05828 3 O -0.06062 -0.09825 4.13930 4 O -0.44751 0.03844 -0.73437 5 O 0.45446 -0.01522 -0.62713 6 Ti -0.05681 -0.03538 -0.86382 7 Ti -0.02755 0.52142 1.83673 8 O 0.08695 -0.04778 -1.29711 9 O -1.37394 -0.61176 1.16923 10 O 1.70223 -0.46877 1.37923 11 Ti -0.89536 -0.03538 -1.03461 12 Ti -0.00740 0.04913 -4.44515 13 O 0.00104 -0.00651 -1.02519 14 O 0.06434 0.00683 4.06086 15 O -0.52244 -0.01478 -0.62941 16 O 0.51421 0.02331 -0.74123 17 Ti 0.05005 0.01984 -1.35459 18 Ti 0.04485 0.06930 3.22274 19 O -0.00819 -0.10131 -2.29992 20 O -2.84128 -0.04789 2.22862 21 O 2.84857 -0.06284 2.29746 22 Ti 0.92720 0.51330 0.96196 23 Ti -0.00484 0.53040 -4.13067 24 O 0.01298 0.01577 -1.19008 25 O -0.11611 -0.08775 3.58667 26 O -0.37341 -0.03224 -0.77629 27 O 0.39141 -0.02199 -0.64197 28 Ti -0.07049 0.00569 -0.69523 29 Ti -0.80106 0.05141 3.18939 30 O 0.01102 -0.33056 -1.24005 31 O -1.21820 -0.07612 0.73790 32 O 2.41151 -0.38704 0.60407 33 Ti -0.84597 0.05771 -0.95347 34 Ti 0.02389 -0.01280 -4.43136 35 O 0.00275 0.01315 -1.02790 36 O 0.03762 0.00376 4.07735 37 O -0.53299 -0.00322 -0.62622 38 O 0.49431 -0.01550 -0.75032 39 Ti 0.07412 -0.00348 -1.35991 40 Ti 0.23068 0.23084 3.68007 41 O -0.04144 -0.00380 -2.31259 42 O -3.32449 -0.82705 1.08929 43 O 2.76749 -0.03915 2.23151 44 Ti 0.77998 -0.72670 -0.81554 45 Ti -0.02384 -0.55930 -4.11458 46 O -0.00976 0.14793 -1.04991 47 O -0.02197 0.13202 4.11182 48 O -0.36004 0.01585 -0.73425 49 O 0.39771 0.02692 -0.64409 50 Ti -0.05017 0.03923 -1.16894 51 Ti 0.12398 -0.14067 4.43232 52 O -0.01857 -0.00446 -1.52486 53 O -1.61719 0.16487 1.18423 54 O 1.44864 -0.14140 0.50628 55 Ti -0.63294 -0.18601 -1.30204 56 Ti 0.02091 -0.03165 -4.45822 57 O 0.00065 0.00267 -1.01283 58 O 0.03774 0.02023 4.13774 59 O -0.53456 0.00757 -0.62391 60 O 0.49204 -0.00533 -0.71746 61 Ti 0.05042 -0.02032 -1.36082 62 Ti 0.40456 -0.19011 3.49943 63 O -0.02843 0.06020 -2.30994 64 O -2.97131 0.66938 1.57976 65 O 2.75754 0.03165 2.26451 66 Ti 0.61544 0.12112 -1.39253 67 Ti -0.00057 -0.14354 -4.52288 68 O 0.00357 -0.00906 -1.02054 69 O -0.06462 -0.01702 4.18661 70 O -0.42956 -0.02247 -0.71300 71 O 0.46108 0.00788 -0.62574 72 Ti -0.01188 -0.01691 -0.74246 73 Ti -0.26599 -1.62274 4.11821 74 O 0.04099 -0.36427 -1.17089 75 O -2.27785 0.16702 1.91196 76 O 2.10007 0.52877 1.52095 77 Ti -0.59062 0.28400 -1.47761 78 Ti -0.00183 0.00424 -4.47803 79 O 0.00432 -0.01228 -1.00924 80 O 0.05307 -0.03038 4.12688 81 O -0.52358 0.00765 -0.62831 82 O 0.49891 -0.02318 -0.72268 83 Ti 0.02368 0.00787 -1.39024 84 Ti 0.03315 -0.05272 3.18315 85 O -0.01437 -0.00381 -2.27663 86 O -2.83368 0.03627 2.28477 87 O 2.83316 -0.01581 2.33522 88 Pt -0.03222 0.13792 -0.35248 89 Pt -0.18849 0.10330 0.30614 90 Pt -0.48342 0.28680 0.11695 91 Pt 0.44596 -0.56937 -0.49259 92 Pt -0.50693 0.69698 0.33024 93 Pt -0.27789 -1.05022 0.31681 94 Pt 0.44445 -0.53814 -0.09009 95 Pt 0.53857 0.86721 -0.27970 96 Pt -0.16212 0.16381 -0.23192 97 Pt 0.12526 0.41775 -0.57358 98 Pt 0.28530 0.56758 0.19389 99 Pt 0.12567 0.80949 1.09974 100 Pt -0.75321 0.71563 -0.82990 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0461 0.0411 13.9522 89 Pt -0.5283 2.3262 11.9916 90 Pt 0.5276 2.0463 15.5187 91 Pt 0.3729 4.0525 13.8326 92 Pt 3.5165 -0.2714 11.5615 93 Pt 2.0623 -0.0235 15.7693 94 Pt 3.9902 0.1802 14.0134 95 Pt 2.9400 5.5954 11.7240 96 Pt 3.8868 2.5468 11.7105 97 Pt 1.9147 1.8400 13.3047 98 Pt 1.9118 4.1446 16.0753 99 Pt 3.5841 2.1085 15.5673 100 Pt 3.5563 4.0074 13.8913 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | OPt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:15:39 -582.84385 4 8 iter: 2 09:16:02 -1.6 -563.71595 3 8 iter: 3 09:16:22 -1.8 -561.21969 3 3 iter: 4 09:16:45 -2.1 -561.61602 4 6 iter: 5 09:17:06 -1.7 -558.77891 3 5 iter: 6 09:17:27 -2.2 -558.31026 3 3 iter: 7 09:17:48 -2.4 -558.17981 3 3 iter: 8 09:18:09 -2.4 -558.14134 1 2 iter: 9 09:18:29 -2.5 -558.14188 3 3 iter: 10 09:18:50 -2.5 -558.02165 2 3 iter: 11 09:19:11 -2.8 -558.02240 3 2 iter: 12 09:19:31 -2.9 -558.01536 3 2 iter: 13 09:19:52 -3.0 -558.03949 3 2 iter: 14 09:20:12 -3.1 -558.03615 2 2 iter: 15 09:20:33 -3.1 -558.01415 2 2 iter: 16 09:20:53 -3.3 -558.02229 2 2 iter: 17 09:21:14 -3.4 -558.01727 3 2 iter: 18 09:21:34 -3.6 -558.01134 2 2 iter: 19 09:21:55 -3.7 -558.01704 2 2 iter: 20 09:22:15 -3.9 -558.01669 2 2 iter: 21 09:22:36 -4.0 -558.01553 2 2 iter: 22 09:22:56 -4.0 -558.01644 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -92.91229 Potential: +51.61362 External: +0.00000 XC: -530.38686 Entropy (-ST): -2.19990 Local: +14.76905 ------------------------- Free Energy: -559.11639 Zero Kelvin: -558.01644 Fermi Level: -4.38959 Total Charge: 0.000000 electrons Dipole Moment: [-88.37972238 -46.1746288 1.26155696] Forces in eV/Ang: 0 Ti 0.96921 0.45673 -0.58129 1 Ti 0.00036 0.18815 -4.51114 2 O -0.01110 -0.16754 -1.05708 3 O -0.05914 -0.09826 4.14564 4 O -0.44907 0.03915 -0.74329 5 O 0.45723 -0.01538 -0.62877 6 Ti -0.05645 -0.04183 -0.82055 7 Ti -0.19601 0.45714 1.65750 8 O 0.10542 -0.05702 -1.28910 9 O -1.25077 -0.70749 1.03210 10 O 1.74242 -0.43491 1.43339 11 Ti -0.96732 -0.02519 -0.96147 12 Ti -0.00685 0.04691 -4.43410 13 O 0.00147 -0.00388 -1.02697 14 O 0.06405 0.01132 4.04392 15 O -0.51816 -0.01433 -0.63064 16 O 0.50901 0.01865 -0.75237 17 Ti 0.04709 0.01755 -1.34616 18 Ti 0.03563 0.07728 3.21693 19 O -0.00377 -0.11728 -2.29512 20 O -2.84299 -0.04312 2.22529 21 O 2.86672 -0.07219 2.28905 22 Ti 0.98316 0.52726 0.94085 23 Ti -0.01065 0.51899 -4.13731 24 O 0.01588 0.01584 -1.18566 25 O -0.13506 -0.08576 3.61144 26 O -0.37283 -0.02560 -0.78250 27 O 0.39504 -0.02141 -0.64217 28 Ti -0.06960 -0.00588 -0.67674 29 Ti -0.88720 -0.03242 2.86655 30 O 0.01535 -0.27280 -1.25994 31 O -1.09445 -0.03203 0.60656 32 O 2.36995 -0.38160 0.63611 33 Ti -0.88008 0.02378 -0.93816 34 Ti 0.02570 -0.01833 -4.42628 35 O 0.00184 0.01465 -1.02885 36 O 0.03871 0.00566 4.07052 37 O -0.53019 -0.00239 -0.62704 38 O 0.48943 -0.00944 -0.75616 39 Ti 0.07121 -0.00346 -1.35534 40 Ti 0.22207 0.26806 3.72969 41 O -0.03745 -0.00204 -2.30269 42 O -3.31181 -0.90781 1.00365 43 O 2.77309 -0.04141 2.22136 44 Ti 0.80554 -0.72335 -0.80627 45 Ti -0.03033 -0.54935 -4.12046 46 O -0.00905 0.14453 -1.05018 47 O -0.02123 0.12413 4.11333 48 O -0.35687 0.01396 -0.74036 49 O 0.40199 0.02620 -0.64463 50 Ti -0.04354 0.05085 -1.14371 51 Ti -0.02676 -0.02278 4.68424 52 O -0.01867 -0.02091 -1.49172 53 O -1.56837 0.16130 1.11713 54 O 1.48285 -0.22893 0.57687 55 Ti -0.66093 -0.15822 -1.26759 56 Ti 0.02845 -0.02980 -4.45638 57 O 0.00124 -0.00068 -1.01453 58 O 0.03779 0.01502 4.13438 59 O -0.53119 0.00702 -0.62445 60 O 0.48182 -0.00530 -0.72365 61 Ti 0.04701 -0.01850 -1.35328 62 Ti 0.40774 -0.22196 3.53054 63 O -0.02617 0.07058 -2.30873 64 O -2.95075 0.71398 1.52530 65 O 2.76251 0.04149 2.25516 66 Ti 0.64475 0.08443 -1.39263 67 Ti -0.00615 -0.14019 -4.51924 68 O 0.00463 -0.01088 -1.02109 69 O -0.06576 -0.01416 4.18615 70 O -0.42978 -0.02449 -0.71827 71 O 0.46460 0.00809 -0.62644 72 Ti -0.00704 -0.00896 -0.68930 73 Ti -0.19169 -1.55056 3.93790 74 O 0.06613 -0.40313 -1.05002 75 O -2.18771 0.21475 1.82012 76 O 2.00727 0.57462 1.42222 77 Ti -0.64222 0.28872 -1.44743 78 Ti -0.00275 0.01258 -4.46945 79 O 0.00431 -0.01374 -1.01152 80 O 0.05951 -0.03027 4.11038 81 O -0.51892 0.00703 -0.62982 82 O 0.49772 -0.02958 -0.73094 83 Ti 0.02117 0.00830 -1.38646 84 Ti 0.02628 -0.05807 3.17620 85 O -0.01316 -0.00528 -2.27202 86 O -2.83693 0.04596 2.28522 87 O 2.84741 -0.02711 2.31828 88 Pt 0.02778 0.23523 -0.41510 89 Pt -0.01537 0.21287 0.31589 90 Pt -0.53532 0.26580 0.27341 91 Pt 0.38284 -0.70983 -0.47048 92 Pt -0.57324 0.78568 0.52521 93 Pt -0.30337 -0.89252 0.31661 94 Pt 0.50261 -0.70397 -0.08190 95 Pt 0.51279 0.65222 -0.33988 96 Pt 0.10551 0.27088 -0.10787 97 Pt -0.03198 0.27601 -0.59995 98 Pt 0.24350 0.52110 0.12993 99 Pt 0.01897 0.76497 1.18945 100 Pt -0.78936 0.96360 -0.88698 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0221 0.0388 13.8752 89 Pt -0.6237 2.3282 11.9740 90 Pt 0.5802 2.0612 15.3881 91 Pt 0.4060 4.0831 13.7397 92 Pt 3.6210 -0.2613 11.5303 93 Pt 2.0635 -0.0653 15.6611 94 Pt 4.0316 0.1897 13.9875 95 Pt 3.0144 5.7954 11.6737 96 Pt 3.8733 2.6165 11.6392 97 Pt 1.9234 1.8243 13.1838 98 Pt 1.9069 4.1882 16.0158 99 Pt 3.5365 2.1415 15.4643 100 Pt 3.5169 4.0452 13.8109 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:23:55 -558.53726 3 5 iter: 2 09:24:16 -2.5 -558.22958 3 3 iter: 3 09:24:37 -2.5 -558.29838 2 3 iter: 4 09:24:58 -2.7 -558.26571 3 2 iter: 5 09:25:18 -2.8 -558.23915 2 2 iter: 6 09:25:39 -2.9 -558.22195 2 2 iter: 7 09:25:59 -3.0 -558.21934 2 2 iter: 8 09:26:20 -3.1 -558.23947 2 3 iter: 9 09:26:41 -3.2 -558.21528 2 2 iter: 10 09:27:01 -3.4 -558.21361 2 2 iter: 11 09:27:22 -3.5 -558.22620 2 2 iter: 12 09:27:42 -3.5 -558.21923 2 2 iter: 13 09:28:03 -3.7 -558.21124 2 2 iter: 14 09:28:23 -3.7 -558.21937 2 2 iter: 15 09:28:44 -3.9 -558.21640 2 2 iter: 16 09:29:04 -4.0 -558.21427 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -89.62981 Potential: +48.48748 External: +0.00000 XC: -530.66854 Entropy (-ST): -2.17448 Local: +14.68384 ------------------------- Free Energy: -559.30151 Zero Kelvin: -558.21427 Fermi Level: -4.38558 Total Charge: 0.000000 electrons Dipole Moment: [-86.82370293 -43.48728143 1.26447279] Forces in eV/Ang: 0 Ti 0.94788 0.44848 -0.56002 1 Ti -0.00136 0.18818 -4.50564 2 O -0.01043 -0.15969 -1.05717 3 O -0.05656 -0.09786 4.14526 4 O -0.44993 0.03406 -0.74910 5 O 0.46105 -0.01534 -0.63026 6 Ti -0.05477 -0.04688 -0.80035 7 Ti -0.37806 0.40394 1.53438 8 O 0.12123 -0.06892 -1.29015 9 O -1.14855 -0.81174 0.88915 10 O 1.80573 -0.39835 1.49018 11 Ti -1.03282 -0.00925 -0.87304 12 Ti -0.00650 0.04209 -4.42341 13 O 0.00214 -0.00035 -1.02903 14 O 0.06191 0.01627 4.02415 15 O -0.51284 -0.01380 -0.63177 16 O 0.50208 0.01024 -0.76140 17 Ti 0.04226 0.01441 -1.34144 18 Ti 0.02476 0.08313 3.22685 19 O -0.00132 -0.13331 -2.30097 20 O -2.84393 -0.04046 2.22069 21 O 2.88837 -0.07927 2.27907 22 Ti 0.97686 0.50119 0.93171 23 Ti -0.01667 0.49475 -4.14959 24 O 0.01802 0.01629 -1.17939 25 O -0.14808 -0.07970 3.65478 26 O -0.37250 -0.01703 -0.78231 27 O 0.40093 -0.02023 -0.64187 28 Ti -0.06867 -0.01772 -0.68407 29 Ti -0.97638 -0.19107 2.56532 30 O 0.02318 -0.19244 -1.26941 31 O -0.97550 0.00862 0.44938 32 O 2.33878 -0.36683 0.66778 33 Ti -0.90968 -0.01630 -0.91187 34 Ti 0.02734 -0.02433 -4.42352 35 O 0.00045 0.01614 -1.02974 36 O 0.03921 0.00771 4.06239 37 O -0.52673 -0.00155 -0.62745 38 O 0.48291 -0.00170 -0.75723 39 Ti 0.06611 -0.00305 -1.35423 40 Ti 0.22107 0.30998 3.79914 41 O -0.03340 0.00128 -2.30085 42 O -3.29503 -0.97707 0.89389 43 O 2.77815 -0.04348 2.20532 44 Ti 0.79296 -0.66849 -0.81152 45 Ti -0.03550 -0.53115 -4.13470 46 O -0.00810 0.13912 -1.05020 47 O -0.01955 0.11397 4.11373 48 O -0.35577 0.01347 -0.74585 49 O 0.40845 0.02454 -0.64478 50 Ti -0.03690 0.06133 -1.10066 51 Ti -0.14506 0.11934 4.81115 52 O -0.01559 -0.05548 -1.46950 53 O -1.54242 0.17128 1.05278 54 O 1.58722 -0.24914 0.69811 55 Ti -0.69173 -0.11580 -1.23211 56 Ti 0.03619 -0.02686 -4.45555 57 O 0.00185 -0.00515 -1.01632 58 O 0.03836 0.00802 4.12614 59 O -0.52730 0.00586 -0.62493 60 O 0.47092 -0.00518 -0.72963 61 Ti 0.04142 -0.01583 -1.34903 62 Ti 0.40932 -0.25957 3.57860 63 O -0.02390 0.08021 -2.31728 64 O -2.91410 0.75091 1.47142 65 O 2.76890 0.05188 2.24404 66 Ti 0.66931 0.03502 -1.39439 67 Ti -0.01229 -0.13529 -4.51601 68 O 0.00568 -0.01385 -1.02140 69 O -0.06541 -0.01178 4.18513 70 O -0.43107 -0.02466 -0.72488 71 O 0.46970 0.00803 -0.62697 72 Ti -0.00178 -0.00057 -0.65081 73 Ti -0.07331 -1.36464 3.56965 74 O 0.08128 -0.35686 -0.96367 75 O -2.06129 0.27147 1.70865 76 O 1.89061 0.60677 1.33023 77 Ti -0.70111 0.27741 -1.40500 78 Ti -0.00328 0.02283 -4.45873 79 O 0.00428 -0.01505 -1.01416 80 O 0.06596 -0.02908 4.08605 81 O -0.51346 0.00604 -0.63132 82 O 0.49559 -0.03222 -0.74170 83 Ti 0.01656 0.00861 -1.38633 84 Ti 0.01293 -0.06197 3.18365 85 O -0.01165 -0.00707 -2.27769 86 O -2.83588 0.05173 2.28390 87 O 2.86823 -0.04001 2.29660 88 Pt 0.12387 0.35044 -0.40111 89 Pt 0.20155 0.35287 0.32734 90 Pt -0.64718 0.19754 0.52511 91 Pt 0.24850 -0.78880 -0.48600 92 Pt -0.65466 0.84585 0.75197 93 Pt -0.37289 -0.73925 0.39582 94 Pt 0.57527 -0.81471 -0.02136 95 Pt 0.38088 0.13184 -0.17558 96 Pt 0.38915 0.44725 0.07071 97 Pt -0.16367 0.03987 -0.68590 98 Pt 0.18240 0.44848 0.10643 99 Pt -0.02945 0.63788 1.35893 100 Pt -0.77251 1.29646 -0.96838 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0282 0.0928 13.7835 89 Pt -0.7187 2.3424 11.9684 90 Pt 0.6040 2.0890 15.3029 91 Pt 0.4723 4.0492 13.6279 92 Pt 3.6062 -0.1714 11.5509 93 Pt 2.0370 -0.1451 15.5546 94 Pt 4.0961 0.1980 14.0548 95 Pt 3.0929 5.9954 11.5994 96 Pt 3.8761 2.7317 11.5080 97 Pt 1.9805 1.7971 13.0280 98 Pt 1.9185 4.2555 15.9633 99 Pt 3.4482 2.2106 15.4538 100 Pt 3.3901 4.1677 13.6915 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:30:05 -560.86261 4 6 iter: 2 09:30:27 -2.1 -560.91299 3 6 iter: 3 09:30:49 -1.8 -559.29107 3 5 iter: 4 09:31:10 -2.4 -558.98667 3 3 iter: 5 09:31:32 -2.6 -558.95222 2 2 iter: 6 09:31:52 -2.7 -558.88964 3 3 iter: 7 09:32:14 -2.7 -558.88695 3 3 iter: 8 09:32:35 -2.8 -558.88876 2 3 iter: 9 09:32:56 -3.0 -558.86620 2 3 iter: 10 09:33:17 -3.2 -558.88406 3 2 iter: 11 09:33:38 -3.3 -558.87328 2 2 iter: 12 09:33:59 -3.4 -558.86478 2 2 iter: 13 09:34:20 -3.5 -558.87029 2 2 iter: 14 09:34:41 -3.6 -558.86732 2 2 iter: 15 09:35:01 -3.8 -558.86628 2 2 iter: 16 09:35:22 -3.9 -558.86580 2 2 iter: 17 09:35:43 -4.1 -558.86817 2 2 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -98.23321 Potential: +55.96078 External: +0.00000 XC: -530.20120 Entropy (-ST): -2.14303 Local: +14.67698 ------------------------- Free Energy: -559.93968 Zero Kelvin: -558.86817 Fermi Level: -4.37851 Total Charge: 0.000000 electrons Dipole Moment: [-88.31654614 -46.61141835 1.28560047] Forces in eV/Ang: 0 Ti 0.93443 0.45052 -0.54107 1 Ti -0.00494 0.17943 -4.50002 2 O -0.00954 -0.14623 -1.05611 3 O -0.05540 -0.09836 4.14746 4 O -0.45040 0.03320 -0.75210 5 O 0.46707 -0.01371 -0.63235 6 Ti -0.04808 -0.06197 -0.81128 7 Ti -0.29150 0.83664 2.13835 8 O 0.12851 -0.05320 -1.32916 9 O -1.32554 -0.75861 1.05365 10 O 1.86444 -0.39883 1.51305 11 Ti -1.02272 0.05625 -0.85121 12 Ti -0.00538 0.03734 -4.42385 13 O 0.00233 0.00083 -1.02888 14 O 0.05566 0.01316 4.02259 15 O -0.50932 -0.01232 -0.63327 16 O 0.49569 0.00586 -0.76736 17 Ti 0.03740 0.01039 -1.33386 18 Ti 0.01923 0.08647 3.22354 19 O 0.00012 -0.14445 -2.29591 20 O -2.84343 -0.03788 2.21583 21 O 2.89675 -0.08121 2.27169 22 Ti 0.94343 0.43056 0.86794 23 Ti -0.02520 0.45486 -4.17233 24 O 0.01894 0.01512 -1.16860 25 O -0.15234 -0.07140 3.72373 26 O -0.37427 -0.00471 -0.77895 27 O 0.41135 -0.01896 -0.64173 28 Ti -0.07010 -0.01981 -0.65926 29 Ti -1.18530 -0.75971 2.14016 30 O 0.03491 -0.04577 -1.35383 31 O -0.86408 -0.06444 0.28744 32 O 2.24685 -0.29118 0.66123 33 Ti -0.93843 -0.05229 -0.84327 34 Ti 0.03112 -0.01874 -4.42188 35 O -0.00015 0.01244 -1.03056 36 O 0.02971 0.00677 4.05117 37 O -0.52488 -0.00158 -0.62801 38 O 0.47505 0.00575 -0.75264 39 Ti 0.05991 -0.00145 -1.35047 40 Ti 0.22697 0.35513 3.86267 41 O -0.02683 0.00756 -2.29068 42 O -3.24922 -1.02550 0.82550 43 O 2.77299 -0.04472 2.19641 44 Ti 0.76651 -0.57832 -0.85991 45 Ti -0.04020 -0.49470 -4.15920 46 O -0.00725 0.12877 -1.04865 47 O -0.02075 0.10125 4.11864 48 O -0.36230 0.01144 -0.75767 49 O 0.41889 0.02190 -0.64474 50 Ti -0.02835 0.07784 -1.00325 51 Ti -0.34935 0.23572 4.36075 52 O 0.01872 -0.08334 -1.40706 53 O -1.46393 0.25685 0.92101 54 O 1.70396 -0.22280 0.83121 55 Ti -0.73230 -0.07997 -1.19399 56 Ti 0.04155 -0.02215 -4.44575 57 O 0.00207 -0.00503 -1.01827 58 O 0.04307 0.00204 4.10895 59 O -0.52338 0.00430 -0.62666 60 O 0.46365 -0.00342 -0.74154 61 Ti 0.03500 -0.01232 -1.34244 62 Ti 0.40063 -0.30451 3.62369 63 O -0.02126 0.09068 -2.31630 64 O -2.85646 0.76999 1.43568 65 O 2.77450 0.06611 2.23772 66 Ti 0.68535 -0.01948 -1.39571 67 Ti -0.01794 -0.12459 -4.50953 68 O 0.00666 -0.01524 -1.02129 69 O -0.06453 -0.00717 4.18025 70 O -0.43715 -0.03144 -0.73851 71 O 0.47616 0.00756 -0.62837 72 Ti 0.00592 0.00040 -0.60085 73 Ti 0.05278 -1.09072 2.86695 74 O 0.05757 -0.23048 -0.93632 75 O -1.87879 0.34966 1.58541 76 O 1.71857 0.64298 1.23407 77 Ti -0.69867 0.17252 -1.41044 78 Ti -0.00513 0.01509 -4.44956 79 O 0.00514 -0.01200 -1.01428 80 O 0.06677 -0.01868 4.08665 81 O -0.50880 0.00609 -0.63299 82 O 0.49762 -0.03372 -0.75818 83 Ti 0.01240 0.00741 -1.38279 84 Ti 0.00424 -0.06868 3.17818 85 O -0.01154 -0.00809 -2.27315 86 O -2.83137 0.04858 2.28525 87 O 2.87859 -0.02115 2.28567 88 Pt 0.16671 0.40084 -0.47063 89 Pt 0.29370 0.30909 0.17255 90 Pt -0.17523 0.04701 0.48408 91 Pt 0.11711 -0.60179 -0.42075 92 Pt -0.70590 0.44243 0.64761 93 Pt -0.43834 -0.21022 0.24200 94 Pt 0.47834 -0.51737 -0.10230 95 Pt 0.18825 -0.27468 0.46613 96 Pt 0.73043 1.08589 1.20489 97 Pt -0.27109 -0.37599 -0.29500 98 Pt -0.17598 0.51378 0.17916 99 Pt -0.03998 0.37176 0.18757 100 Pt -0.59420 0.50665 -0.57093 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0488 0.1778 13.6704 89 Pt -0.7934 2.3720 11.9677 90 Pt 0.6189 2.1129 15.2618 91 Pt 0.5422 3.9820 13.5085 92 Pt 3.5264 -0.0629 11.6107 93 Pt 1.9802 -0.2258 15.4661 94 Pt 4.1850 0.1856 14.1254 95 Pt 3.1773 6.1514 11.5581 96 Pt 3.9479 2.9317 11.4992 97 Pt 2.0290 1.7309 12.9290 98 Pt 1.9182 4.3664 15.9312 99 Pt 3.3546 2.3038 15.4241 100 Pt 3.2156 4.2828 13.5616 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti PtO | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:36:44 -560.38059 3 6 iter: 2 09:37:05 -2.2 -559.68232 3 3 iter: 3 09:37:26 -2.4 -559.68010 3 3 iter: 4 09:37:48 -2.4 -559.52912 3 3 iter: 5 09:38:09 -2.5 -559.52126 2 2 iter: 6 09:38:30 -2.6 -559.47389 3 3 iter: 7 09:38:51 -2.7 -559.45837 3 3 iter: 8 09:39:13 -2.9 -559.43064 2 3 iter: 9 09:39:33 -3.1 -559.44119 2 2 iter: 10 09:39:54 -3.2 -559.44172 2 2 iter: 11 09:40:15 -3.3 -559.43785 2 2 iter: 12 09:40:36 -3.4 -559.44154 2 2 iter: 13 09:40:56 -3.5 -559.43577 2 2 iter: 14 09:41:18 -3.7 -559.43404 2 2 iter: 15 09:41:38 -3.8 -559.43757 2 2 iter: 16 09:41:59 -3.9 -559.43528 2 1 iter: 17 09:42:20 -4.1 -559.43354 2 2 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -104.46889 Potential: +61.21211 External: +0.00000 XC: -529.78970 Entropy (-ST): -2.14893 Local: +14.68741 ------------------------- Free Energy: -560.50801 Zero Kelvin: -559.43354 Fermi Level: -4.36735 Total Charge: 0.000000 electrons Dipole Moment: [-90.03132882 -53.69759115 1.3107796 ] Forces in eV/Ang: 0 Ti 0.87498 0.41800 -0.50734 1 Ti -0.01101 0.16943 -4.49574 2 O -0.00803 -0.13393 -1.05574 3 O -0.04896 -0.09535 4.14760 4 O -0.44791 0.03091 -0.74650 5 O 0.47229 -0.01174 -0.63433 6 Ti -0.04161 -0.06296 -0.94226 7 Ti -0.22410 1.20679 2.81913 8 O 0.11513 0.04938 -1.40010 9 O -1.64782 -0.58650 1.34301 10 O 1.90062 -0.41927 1.50261 11 Ti -0.88163 0.10076 -0.91704 12 Ti -0.00164 0.02325 -4.43972 13 O 0.00177 0.00033 -1.02579 14 O 0.04851 0.00545 4.05138 15 O -0.51126 -0.01009 -0.63425 16 O 0.49558 0.01291 -0.75906 17 Ti 0.03538 0.00787 -1.32708 18 Ti 0.02858 0.08494 3.22268 19 O -0.00101 -0.14856 -2.29291 20 O -2.83924 -0.03745 2.21218 21 O 2.87878 -0.05946 2.27464 22 Ti 0.87505 0.38378 0.75525 23 Ti -0.03346 0.41786 -4.19613 24 O 0.01895 0.01313 -1.15994 25 O -0.14489 -0.06546 3.79079 26 O -0.37155 -0.00638 -0.76122 27 O 0.42038 -0.01831 -0.64233 28 Ti -0.06920 -0.00099 -0.68552 29 Ti -0.94368 -0.72135 3.19017 30 O 0.03802 0.09829 -1.39376 31 O -1.09295 -0.08816 0.43212 32 O 2.21207 -0.16018 0.66433 33 Ti -0.90656 -0.06897 -0.76201 34 Ti 0.03683 0.00234 -4.43219 35 O -0.00036 0.00320 -1.03256 36 O 0.02362 0.00223 4.04703 37 O -0.52669 -0.00259 -0.62899 38 O 0.46687 -0.00057 -0.73609 39 Ti 0.05603 0.00019 -1.34552 40 Ti 0.24295 0.38500 3.90634 41 O -0.02121 0.01623 -2.28582 42 O -3.20891 -1.03174 0.78630 43 O 2.75196 -0.04002 2.18352 44 Ti 0.75046 -0.47375 -0.91419 45 Ti -0.03765 -0.45876 -4.18366 46 O -0.00726 0.11903 -1.04738 47 O -0.02582 0.08966 4.12286 48 O -0.37306 0.01860 -0.76717 49 O 0.42716 0.01957 -0.64503 50 Ti -0.02809 0.07785 -0.88953 51 Ti -0.55407 0.36809 3.97776 52 O 0.05766 -0.10733 -1.37306 53 O -1.38512 0.34089 0.78290 54 O 1.83463 -0.18060 0.96193 55 Ti -0.74896 -0.01967 -1.15640 56 Ti 0.04121 -0.01552 -4.43629 57 O 0.00228 -0.00197 -1.02096 58 O 0.04911 -0.00362 4.09029 59 O -0.52196 0.00310 -0.62893 60 O 0.46482 0.00397 -0.74830 61 Ti 0.03112 -0.01008 -1.33775 62 Ti 0.38829 -0.33602 3.66422 63 O -0.02038 0.09417 -2.31967 64 O -2.80912 0.75782 1.42267 65 O 2.77031 0.07210 2.23489 66 Ti 0.70514 -0.06851 -1.39030 67 Ti -0.01752 -0.11409 -4.50128 68 O 0.00732 -0.01536 -1.02262 69 O -0.06494 -0.00166 4.16924 70 O -0.44602 -0.03441 -0.75358 71 O 0.48055 0.00708 -0.63018 72 Ti -0.00063 -0.01188 -0.56070 73 Ti 0.05698 -0.71936 1.96795 74 O 0.01962 -0.09008 -0.94185 75 O -1.69040 0.42598 1.46528 76 O 1.56619 0.64687 1.18235 77 Ti -0.65386 0.01320 -1.42035 78 Ti -0.00709 -0.00203 -4.44435 79 O 0.00582 -0.00482 -1.01398 80 O 0.06285 -0.00291 4.09456 81 O -0.50894 0.00661 -0.63428 82 O 0.50330 -0.03052 -0.77176 83 Ti 0.01136 0.00584 -1.37887 84 Ti 0.00249 -0.07413 3.18308 85 O -0.01332 -0.00727 -2.27488 86 O -2.82831 0.03959 2.28314 87 O 2.87525 0.00672 2.28079 88 Pt 0.00173 0.27735 -0.37545 89 Pt 0.12826 0.09886 -0.06120 90 Pt 0.10496 0.20643 0.60828 91 Pt -0.28634 -0.28265 -0.18868 92 Pt -0.17126 -0.12381 0.03192 93 Pt -0.10648 0.16027 -0.00500 94 Pt -0.22133 0.01984 0.19574 95 Pt 0.08603 -0.59939 1.18046 96 Pt 0.54984 -0.02741 0.60887 97 Pt 0.03366 -0.14766 -0.56789 98 Pt -0.47061 0.34414 0.06686 99 Pt 0.26980 -0.39844 -0.53470 100 Pt -0.23808 0.44238 0.21027 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0812 0.2418 13.6610 89 Pt -0.7358 2.3859 11.9596 90 Pt 0.5808 2.1396 15.4286 91 Pt 0.5319 3.8867 13.5286 92 Pt 3.3564 -0.0385 11.6288 93 Pt 1.9417 -0.2312 15.5371 94 Pt 4.1579 0.1735 14.2093 95 Pt 3.1633 6.0047 11.6552 96 Pt 4.0172 2.9172 11.5540 97 Pt 2.0668 1.7413 12.9385 98 Pt 1.8916 4.4076 15.9830 99 Pt 3.3909 2.2947 15.4871 100 Pt 3.1368 4.3325 13.6096 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:43:20 -560.93344 3 6 iter: 2 09:43:43 -2.1 -560.44502 3 5 iter: 3 09:44:04 -2.1 -559.82230 3 4 iter: 4 09:44:25 -2.4 -559.53417 3 3 iter: 5 09:44:46 -2.7 -559.51814 3 2 iter: 6 09:45:07 -2.7 -559.49035 3 2 iter: 7 09:45:28 -2.8 -559.50390 3 3 iter: 8 09:45:50 -2.9 -559.46506 2 3 iter: 9 09:46:10 -3.0 -559.46821 2 2 iter: 10 09:46:31 -3.2 -559.47878 2 2 iter: 11 09:46:52 -3.2 -559.47437 2 2 iter: 12 09:47:13 -3.4 -559.46920 2 2 iter: 13 09:47:33 -3.5 -559.47035 2 2 iter: 14 09:47:55 -3.6 -559.47374 2 2 iter: 15 09:48:15 -3.7 -559.46918 2 2 iter: 16 09:48:36 -3.8 -559.46979 2 2 iter: 17 09:48:57 -4.0 -559.47133 2 1 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -117.01466 Potential: +72.35655 External: +0.00000 XC: -528.41238 Entropy (-ST): -2.16380 Local: +14.68106 ------------------------- Free Energy: -560.55323 Zero Kelvin: -559.47133 Fermi Level: -4.37428 Total Charge: 0.000000 electrons Dipole Moment: [-92.10603373 -57.03146489 1.2988649 ] Forces in eV/Ang: 0 Ti 0.96381 0.37096 -0.48622 1 Ti -0.00891 0.16837 -4.49840 2 O -0.00875 -0.14114 -1.05510 3 O -0.05705 -0.09189 4.15375 4 O -0.44636 0.03508 -0.73962 5 O 0.46860 -0.01171 -0.63275 6 Ti -0.04633 -0.05201 -0.95421 7 Ti -0.19343 1.23314 2.90900 8 O 0.11335 0.07076 -1.41058 9 O -1.78706 -0.47454 1.49485 10 O 1.78210 -0.49392 1.39329 11 Ti -0.79594 0.09909 -1.01439 12 Ti -0.00227 0.02590 -4.45180 13 O 0.00084 -0.00357 -1.02269 14 O 0.04869 -0.00094 4.07141 15 O -0.51497 -0.00983 -0.63287 16 O 0.50307 0.02094 -0.75135 17 Ti 0.03883 0.01024 -1.33454 18 Ti 0.03902 0.08209 3.22279 19 O -0.00067 -0.13234 -2.28874 20 O -2.84117 -0.03784 2.20837 21 O 2.86162 -0.05403 2.28032 22 Ti 1.00144 0.46493 0.52998 23 Ti -0.02901 0.44426 -4.18194 24 O 0.01821 0.01311 -1.16498 25 O -0.14781 -0.07045 3.77287 26 O -0.36750 -0.01923 -0.76615 27 O 0.41407 -0.02043 -0.64238 28 Ti -0.06873 0.00120 -0.66931 29 Ti -0.79063 -0.46037 3.54846 30 O 0.03521 0.03497 -1.42346 31 O -1.20388 -0.20005 0.55647 32 O 2.17845 -0.11331 0.60081 33 Ti -0.86583 -0.02425 -0.75281 34 Ti 0.03709 0.01448 -4.43310 35 O 0.00071 0.00172 -1.03302 36 O 0.02203 0.00109 4.04829 37 O -0.52884 -0.00392 -0.62869 38 O 0.46951 -0.01197 -0.73798 39 Ti 0.06005 0.00063 -1.34840 40 Ti 0.20018 0.35583 3.86056 41 O -0.02159 0.00964 -2.28703 42 O -3.22257 -0.97164 0.90411 43 O 2.75462 -0.04652 2.19558 44 Ti 0.76112 -0.51262 -0.90189 45 Ti -0.03010 -0.48463 -4.17119 46 O -0.00921 0.12493 -1.04591 47 O -0.02566 0.09682 4.13209 48 O -0.37328 0.02458 -0.76273 49 O 0.42033 0.02187 -0.64490 50 Ti -0.03505 0.06517 -0.96722 51 Ti -0.50306 0.41851 4.53263 52 O 0.04493 -0.11727 -1.42240 53 O -1.39125 0.26713 0.81472 54 O 1.76749 -0.21909 0.91888 55 Ti -0.73112 -0.04870 -1.15048 56 Ti 0.03591 -0.02245 -4.43560 57 O 0.00199 0.00189 -1.01990 58 O 0.04723 0.00122 4.09869 59 O -0.52438 0.00424 -0.62855 60 O 0.47214 0.00499 -0.74017 61 Ti 0.03571 -0.01215 -1.34256 62 Ti 0.38424 -0.30967 3.63251 63 O -0.02204 0.08655 -2.31249 64 O -2.83664 0.75275 1.44437 65 O 2.76390 0.06041 2.23933 66 Ti 0.70164 -0.00076 -1.36452 67 Ti -0.01246 -0.11356 -4.50697 68 O 0.00701 -0.01381 -1.02299 69 O -0.06745 -0.00778 4.16389 70 O -0.44534 -0.03188 -0.74183 71 O 0.47565 0.00695 -0.62939 72 Ti -0.01050 -0.01203 -0.62921 73 Ti -0.03140 -1.20025 3.10845 74 O -0.00384 -0.10603 -1.04626 75 O -1.82139 0.39560 1.56038 76 O 1.71873 0.60080 1.29323 77 Ti -0.59397 0.00833 -1.43882 78 Ti -0.00987 -0.01033 -4.45614 79 O 0.00619 -0.00331 -1.01071 80 O 0.05664 -0.00206 4.11470 81 O -0.51299 0.00706 -0.63265 82 O 0.50871 -0.03152 -0.75324 83 Ti 0.01554 0.00509 -1.38096 84 Ti 0.01669 -0.07038 3.18329 85 O -0.01469 -0.00590 -2.27286 86 O -2.83570 0.02652 2.27581 87 O 2.86092 0.01511 2.29121 88 Pt 0.16331 0.50055 0.11611 89 Pt -0.41245 -0.39728 -0.28860 90 Pt 0.55203 -0.11590 -0.21810 91 Pt -0.10183 0.17012 0.42216 92 Pt 0.72968 -0.81052 -0.08033 93 Pt -0.19375 0.41895 -0.22802 94 Pt -0.48615 -0.02991 -0.42398 95 Pt 0.19841 0.53318 -0.82501 96 Pt 0.13864 0.15658 0.30586 97 Pt -0.27944 0.28107 0.35206 98 Pt -0.21332 -0.15934 -0.09181 99 Pt -0.61593 0.23205 -0.54863 100 Pt 0.14878 -0.43963 0.57067 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0665 0.2127 13.6653 89 Pt -0.7620 2.3796 11.9633 90 Pt 0.5981 2.1275 15.3528 91 Pt 0.5366 3.9300 13.5195 92 Pt 3.4337 -0.0496 11.6206 93 Pt 1.9592 -0.2287 15.5048 94 Pt 4.1702 0.1790 14.1712 95 Pt 3.1697 6.0714 11.6111 96 Pt 3.9857 2.9238 11.5291 97 Pt 2.0496 1.7366 12.9342 98 Pt 1.9037 4.3889 15.9595 99 Pt 3.3744 2.2988 15.4584 100 Pt 3.1726 4.3099 13.5878 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pti O O Ti Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:49:56 -559.89475 3 5 iter: 2 09:50:18 -2.2 -561.85232 4 5 iter: 3 09:50:40 -2.0 -559.70290 3 5 iter: 4 09:51:00 -2.8 -559.60641 3 2 iter: 5 09:51:21 -3.0 -559.59209 3 2 iter: 6 09:51:41 -3.1 -559.58604 2 2 iter: 7 09:52:02 -3.2 -559.58451 2 2 iter: 8 09:52:22 -3.3 -559.57203 2 2 iter: 9 09:52:43 -3.4 -559.58564 2 2 iter: 10 09:53:03 -3.5 -559.58464 2 2 iter: 11 09:53:24 -3.6 -559.57304 2 2 iter: 12 09:53:44 -3.6 -559.57712 2 2 iter: 13 09:54:05 -3.9 -559.57971 2 2 iter: 14 09:54:25 -3.9 -559.57662 2 2 iter: 15 09:54:46 -4.0 -559.57653 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -113.73017 Potential: +69.43706 External: +0.00000 XC: -528.86893 Entropy (-ST): -2.15670 Local: +14.66386 ------------------------- Free Energy: -560.65488 Zero Kelvin: -559.57653 Fermi Level: -4.37050 Total Charge: 0.000000 electrons Dipole Moment: [-91.2074468 -55.65096057 1.3033035 ] Forces in eV/Ang: 0 Ti 0.91772 0.39511 -0.50159 1 Ti -0.01039 0.16784 -4.49630 2 O -0.00823 -0.13748 -1.05571 3 O -0.05299 -0.09334 4.15246 4 O -0.44615 0.03308 -0.74188 5 O 0.47044 -0.01172 -0.63341 6 Ti -0.04484 -0.05577 -0.94843 7 Ti -0.20491 1.21829 2.86608 8 O 0.11376 0.06482 -1.40515 9 O -1.73069 -0.51943 1.43007 10 O 1.83576 -0.45803 1.44504 11 Ti -0.83296 0.08997 -0.97564 12 Ti -0.00073 0.02409 -4.44600 13 O 0.00099 -0.00206 -1.02439 14 O 0.04879 0.00194 4.06474 15 O -0.51357 -0.00992 -0.63330 16 O 0.49888 0.01728 -0.75397 17 Ti 0.03692 0.00933 -1.33154 18 Ti 0.03420 0.08285 3.22231 19 O -0.00094 -0.13955 -2.28957 20 O -2.84003 -0.03662 2.21066 21 O 2.86980 -0.05476 2.27801 22 Ti 0.93948 0.42706 0.63892 23 Ti -0.03143 0.43247 -4.18819 24 O 0.01866 0.01266 -1.16327 25 O -0.14621 -0.06852 3.78100 26 O -0.36857 -0.01357 -0.76420 27 O 0.41734 -0.01963 -0.64233 28 Ti -0.06968 0.00017 -0.67305 29 Ti -0.86989 -0.57796 3.36810 30 O 0.03547 0.06618 -1.40705 31 O -1.16000 -0.14985 0.50468 32 O 2.19724 -0.13641 0.63317 33 Ti -0.87630 -0.04237 -0.75939 34 Ti 0.03810 0.01061 -4.43189 35 O 0.00011 0.00174 -1.03313 36 O 0.02182 0.00109 4.04880 37 O -0.52807 -0.00357 -0.62879 38 O 0.46766 -0.00735 -0.73720 39 Ti 0.05800 0.00085 -1.34659 40 Ti 0.22112 0.36969 3.87970 41 O -0.02139 0.01274 -2.28474 42 O -3.21692 -1.00091 0.85247 43 O 2.75263 -0.04212 2.19072 44 Ti 0.75655 -0.49420 -0.90686 45 Ti -0.03420 -0.47178 -4.17610 46 O -0.00810 0.12201 -1.04718 47 O -0.02568 0.09337 4.12882 48 O -0.37256 0.02130 -0.76483 49 O 0.42361 0.02080 -0.64493 50 Ti -0.03217 0.06998 -0.93440 51 Ti -0.52911 0.40318 4.29014 52 O 0.05084 -0.12109 -1.40531 53 O -1.39039 0.29764 0.80105 54 O 1.79823 -0.20563 0.93627 55 Ti -0.73632 -0.03034 -1.15368 56 Ti 0.03904 -0.01883 -4.43452 57 O 0.00192 0.00041 -1.02098 58 O 0.04783 -0.00100 4.09613 59 O -0.52319 0.00373 -0.62873 60 O 0.46794 0.00378 -0.74393 61 Ti 0.03348 -0.01156 -1.34017 62 Ti 0.38704 -0.32219 3.64465 63 O -0.02130 0.09011 -2.31374 64 O -2.82356 0.75408 1.43469 65 O 2.76574 0.06448 2.23776 66 Ti 0.70236 -0.03497 -1.37941 67 Ti -0.01576 -0.11412 -4.50258 68 O 0.00736 -0.01421 -1.02338 69 O -0.06600 -0.00482 4.16806 70 O -0.44437 -0.03224 -0.74656 71 O 0.47795 0.00714 -0.62970 72 Ti -0.00689 -0.01222 -0.60623 73 Ti 0.00632 -1.04150 2.69483 74 O 0.00474 -0.09213 -1.00101 75 O -1.76298 0.40982 1.51550 76 O 1.65107 0.62288 1.24136 77 Ti -0.62434 0.01234 -1.43196 78 Ti -0.00764 -0.00815 -4.44986 79 O 0.00576 -0.00335 -1.01262 80 O 0.05890 -0.00189 4.10733 81 O -0.51114 0.00708 -0.63330 82 O 0.50502 -0.02989 -0.76062 83 Ti 0.01342 0.00500 -1.37979 84 Ti 0.01015 -0.07201 3.18195 85 O -0.01421 -0.00659 -2.27258 86 O -2.83200 0.03316 2.27929 87 O 2.86764 0.01000 2.28669 88 Pt 0.11417 0.42776 -0.11027 89 Pt -0.11892 -0.11381 -0.14357 90 Pt 0.35844 0.01924 0.15512 91 Pt -0.19528 -0.08203 0.08093 92 Pt 0.26098 -0.41285 0.07268 93 Pt -0.15898 0.25837 -0.09598 94 Pt -0.37657 0.00383 -0.16542 95 Pt 0.14559 -0.02629 0.11157 96 Pt 0.35387 0.07793 0.47050 97 Pt -0.15799 0.01150 -0.13138 98 Pt -0.32739 0.07071 -0.02755 99 Pt -0.22675 -0.05327 -0.55397 100 Pt -0.05847 0.02329 0.28622 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0710 0.2760 13.5911 89 Pt -0.8074 2.3916 11.9258 90 Pt 0.6363 2.1489 15.3532 91 Pt 0.5238 3.8949 13.4663 92 Pt 3.4984 -0.0854 11.6098 93 Pt 1.9318 -0.2287 15.4543 94 Pt 4.1456 0.1602 14.1384 95 Pt 3.2402 6.1348 11.6209 96 Pt 4.0732 2.9668 11.5660 97 Pt 2.0461 1.7343 12.8494 98 Pt 1.8577 4.4416 15.9247 99 Pt 3.3379 2.3077 15.3647 100 Pt 3.1002 4.3772 13.5612 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O Pt Ti O O Ti O | Pt TPt Pt Ti | | O Pt O O Ti PtO | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:55:46 -559.82414 3 5 iter: 2 09:56:07 -2.5 -560.06350 3 4 iter: 3 09:56:28 -2.5 -559.79668 3 3 iter: 4 09:56:49 -2.8 -559.75080 3 2 iter: 5 09:57:09 -2.8 -559.75896 3 2 iter: 6 09:57:30 -2.9 -559.77496 2 2 iter: 7 09:57:51 -3.0 -559.75629 3 3 iter: 8 09:58:11 -3.2 -559.74431 2 2 iter: 9 09:58:32 -3.3 -559.75678 2 2 iter: 10 09:58:53 -3.5 -559.75675 2 2 iter: 11 09:59:13 -3.5 -559.74862 2 2 iter: 12 09:59:34 -3.7 -559.75099 2 2 iter: 13 09:59:54 -3.8 -559.75064 2 2 iter: 14 10:00:15 -3.9 -559.74888 2 2 iter: 15 10:00:35 -4.0 -559.74874 2 1 iter: 16 10:00:56 -4.2 -559.75191 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -113.95549 Potential: +69.50195 External: +0.00000 XC: -528.90364 Entropy (-ST): -2.14989 Local: +14.68021 ------------------------- Free Energy: -560.82686 Zero Kelvin: -559.75191 Fermi Level: -4.36652 Total Charge: 0.000000 electrons Dipole Moment: [-92.18131614 -53.49553435 1.328859 ] Forces in eV/Ang: 0 Ti 0.88792 0.34015 -0.48842 1 Ti -0.01267 0.17209 -4.49710 2 O -0.00750 -0.13692 -1.05691 3 O -0.05260 -0.09242 4.15892 4 O -0.44594 0.02786 -0.74131 5 O 0.47159 -0.01179 -0.63413 6 Ti -0.04170 -0.05078 -0.99196 7 Ti -0.25173 1.11895 2.71686 8 O 0.08370 0.09643 -1.40976 9 O -1.68876 -0.55423 1.37856 10 O 1.88035 -0.42131 1.46672 11 Ti -0.80577 0.07676 -0.96694 12 Ti 0.00087 0.01681 -4.44412 13 O 0.00144 -0.00038 -1.02544 14 O 0.04605 0.00390 4.07351 15 O -0.51267 -0.00938 -0.63380 16 O 0.49729 0.02635 -0.75149 17 Ti 0.03540 0.00813 -1.32641 18 Ti 0.03454 0.08558 3.21681 19 O 0.00197 -0.14515 -2.28313 20 O -2.83419 -0.03900 2.20908 21 O 2.86507 -0.04340 2.27794 22 Ti 0.97997 0.47871 0.41875 23 Ti -0.03322 0.42717 -4.19050 24 O 0.01907 0.01356 -1.16198 25 O -0.14761 -0.06726 3.81548 26 O -0.36576 -0.02088 -0.75347 27 O 0.41816 -0.01960 -0.64248 28 Ti -0.06102 0.00392 -0.74104 29 Ti -0.69518 -0.40376 3.86203 30 O 0.04131 0.06387 -1.37999 31 O -1.22926 -0.09448 0.52182 32 O 2.24732 -0.12906 0.64370 33 Ti -0.83708 -0.04832 -0.72958 34 Ti 0.03923 0.01325 -4.43299 35 O -0.00001 0.00111 -1.03562 36 O 0.01924 0.00300 4.05414 37 O -0.52641 -0.00314 -0.62953 38 O 0.46322 -0.01062 -0.72853 39 Ti 0.05653 0.00058 -1.34477 40 Ti 0.19407 0.39663 3.91008 41 O -0.01650 0.01313 -2.27373 42 O -3.20932 -1.02929 0.76736 43 O 2.74481 -0.04780 2.17852 44 Ti 0.71767 -0.44176 -0.94499 45 Ti -0.03369 -0.47105 -4.17948 46 O -0.00772 0.12165 -1.04735 47 O -0.02487 0.08975 4.13635 48 O -0.37144 0.02852 -0.75893 49 O 0.42415 0.02068 -0.64493 50 Ti -0.03334 0.06479 -0.93835 51 Ti -0.45101 0.39694 4.50940 52 O 0.04685 -0.15713 -1.39353 53 O -1.38116 0.29951 0.75613 54 O 1.90480 -0.18058 1.02472 55 Ti -0.73811 0.00550 -1.13682 56 Ti 0.03957 -0.02015 -4.43426 57 O 0.00161 -0.00040 -1.02247 58 O 0.04728 -0.00413 4.09726 59 O -0.52172 0.00349 -0.62919 60 O 0.46525 0.00637 -0.73860 61 Ti 0.03264 -0.01067 -1.33725 62 Ti 0.38638 -0.34793 3.66783 63 O -0.02147 0.09368 -2.30971 64 O -2.79945 0.76490 1.41505 65 O 2.75333 0.06384 2.23523 66 Ti 0.69982 -0.04879 -1.39023 67 Ti -0.01551 -0.11349 -4.50372 68 O 0.00711 -0.01567 -1.02398 69 O -0.06492 -0.00287 4.17594 70 O -0.44625 -0.03012 -0.74842 71 O 0.47887 0.00703 -0.63009 72 Ti -0.01056 -0.01790 -0.57338 73 Ti -0.04586 -0.99018 2.56642 74 O 0.01527 -0.05238 -0.98136 75 O -1.68553 0.43747 1.44619 76 O 1.63112 0.58907 1.26576 77 Ti -0.63861 -0.01282 -1.41185 78 Ti -0.00512 -0.00261 -4.44657 79 O 0.00480 -0.00303 -1.01486 80 O 0.06072 -0.00144 4.09801 81 O -0.51091 0.00667 -0.63368 82 O 0.50361 -0.03008 -0.76608 83 Ti 0.01321 0.00556 -1.37860 84 Ti 0.00529 -0.07628 3.17772 85 O -0.01352 -0.00604 -2.26743 86 O -2.82500 0.03245 2.28239 87 O 2.86897 0.00446 2.28086 88 Pt -0.02804 0.31505 0.08219 89 Pt -0.36139 -0.26720 -0.03306 90 Pt 0.03452 -0.10025 -0.04488 91 Pt -0.32297 -0.01643 0.19042 92 Pt 0.06336 -0.04743 0.13326 93 Pt -0.23952 0.15382 -0.09362 94 Pt -0.18588 -0.00966 0.00187 95 Pt 0.16099 -0.12401 -0.02538 96 Pt -0.20879 -0.01088 0.15174 97 Pt 0.35560 0.10240 -0.46644 98 Pt -0.08473 -0.09303 -0.02719 99 Pt -0.19112 0.32054 -0.41971 100 Pt 0.29507 -0.23935 0.22014 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0660 0.3798 13.5106 89 Pt -0.9209 2.3715 11.8808 90 Pt 0.6709 2.1636 15.3346 91 Pt 0.4803 3.8513 13.4158 92 Pt 3.5649 -0.1141 11.6200 93 Pt 1.8703 -0.2308 15.3792 94 Pt 4.1248 0.1323 14.1151 95 Pt 3.3373 6.2172 11.6319 96 Pt 4.1436 3.0194 11.5851 97 Pt 2.0812 1.7469 12.6872 98 Pt 1.8017 4.5024 15.8829 99 Pt 3.2807 2.3658 15.2156 100 Pt 3.0578 4.4354 13.5403 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | Pt | | | | | | | | | | | Pt | | | Pt | | Pt | Pt | | Pt | Pt | | | O PtTi O O Ti O | Pt Ti| Pt Ti | | Pt Pt O O Ti PtO | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:01:56 -560.76574 2 6 iter: 2 10:02:18 -2.1 -563.72964 4 6 iter: 3 10:02:40 -1.9 -560.28436 4 5 iter: 4 10:03:01 -2.5 -560.00437 3 3 iter: 5 10:03:22 -2.7 -559.97281 2 2 iter: 6 10:03:43 -2.7 -559.95062 3 2 iter: 7 10:04:04 -2.8 -559.95641 3 3 iter: 8 10:04:25 -2.9 -559.92143 2 3 iter: 9 10:04:46 -3.1 -559.92354 2 3 iter: 10 10:05:07 -3.3 -559.92718 2 2 iter: 11 10:05:27 -3.4 -559.92201 2 2 iter: 12 10:05:48 -3.5 -559.91947 2 2 iter: 13 10:06:09 -3.6 -559.92075 2 2 iter: 14 10:06:29 -3.7 -559.92314 2 2 iter: 15 10:06:50 -3.9 -559.91878 2 2 iter: 16 10:07:11 -4.0 -559.92009 2 1 iter: 17 10:07:31 -4.1 -559.92267 2 2 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -115.44368 Potential: +70.69284 External: +0.00000 XC: -528.79076 Entropy (-ST): -2.14216 Local: +14.69002 ------------------------- Free Energy: -560.99375 Zero Kelvin: -559.92267 Fermi Level: -4.36935 Total Charge: 0.000000 electrons Dipole Moment: [-95.32505114 -50.13760751 1.31738298] Forces in eV/Ang: 0 Ti 0.86400 0.29843 -0.44559 1 Ti -0.01439 0.17750 -4.49231 2 O -0.00679 -0.12841 -1.05790 3 O -0.05332 -0.09113 4.14810 4 O -0.44564 0.02100 -0.74080 5 O 0.47311 -0.01173 -0.63604 6 Ti -0.03788 -0.04638 -1.02255 7 Ti -0.30558 1.12754 2.72680 8 O 0.05242 0.11747 -1.42432 9 O -1.67325 -0.57972 1.35912 10 O 1.93365 -0.38552 1.49002 11 Ti -0.78665 0.08723 -0.95644 12 Ti 0.00117 0.00963 -4.44336 13 O 0.00205 0.00170 -1.02620 14 O 0.04375 0.00310 4.08009 15 O -0.51153 -0.00942 -0.63485 16 O 0.49637 0.03118 -0.74766 17 Ti 0.03292 0.00414 -1.31688 18 Ti 0.03600 0.09054 3.22205 19 O 0.00425 -0.15974 -2.28632 20 O -2.82659 -0.04741 2.20167 21 O 2.86049 -0.03377 2.27380 22 Ti 1.00963 0.47784 0.30985 23 Ti -0.03198 0.38669 -4.20695 24 O 0.01886 0.01641 -1.15286 25 O -0.14633 -0.06267 3.87276 26 O -0.37080 -0.02442 -0.74204 27 O 0.42330 -0.01714 -0.64216 28 Ti -0.05130 0.00802 -0.79438 29 Ti -0.55260 -0.35897 4.29534 30 O 0.03967 0.09035 -1.37578 31 O -1.27357 -0.05597 0.52209 32 O 2.18802 -0.12003 0.61439 33 Ti -0.78288 -0.09482 -0.71866 34 Ti 0.03715 0.01379 -4.43357 35 O 0.00003 0.00028 -1.03679 36 O 0.01755 0.00821 4.06277 37 O -0.52455 -0.00165 -0.63071 38 O 0.46240 -0.01133 -0.72109 39 Ti 0.05216 -0.00034 -1.34395 40 Ti 0.17357 0.44991 4.00574 41 O -0.00690 0.01922 -2.26191 42 O -3.21181 -1.11141 0.53269 43 O 2.72751 -0.05184 2.15480 44 Ti 0.67185 -0.36658 -0.98718 45 Ti -0.03187 -0.44229 -4.20221 46 O -0.00710 0.11318 -1.04592 47 O -0.02479 0.08029 4.13918 48 O -0.37614 0.03229 -0.75355 49 O 0.42936 0.01903 -0.64416 50 Ti -0.03279 0.06003 -0.93661 51 Ti -0.39956 0.39909 4.58681 52 O 0.05032 -0.17950 -1.37144 53 O -1.37018 0.29781 0.72500 54 O 2.01122 -0.13808 1.12332 55 Ti -0.72129 0.05571 -1.10436 56 Ti 0.03767 -0.01903 -4.43567 57 O 0.00183 -0.00147 -1.02374 58 O 0.04530 -0.00927 4.09702 59 O -0.51948 0.00301 -0.62986 60 O 0.46394 0.00868 -0.73399 61 Ti 0.03038 -0.00769 -1.33433 62 Ti 0.37156 -0.40179 3.72034 63 O -0.02134 0.09972 -2.31327 64 O -2.75108 0.74166 1.42158 65 O 2.73715 0.06642 2.22861 66 Ti 0.68416 -0.05586 -1.39876 67 Ti -0.01483 -0.10561 -4.50297 68 O 0.00639 -0.01938 -1.02354 69 O -0.06237 -0.00218 4.18211 70 O -0.44996 -0.02711 -0.74959 71 O 0.48106 0.00615 -0.63080 72 Ti -0.01475 -0.02180 -0.56176 73 Ti -0.12490 -0.84813 2.35598 74 O 0.02638 -0.06264 -0.97921 75 O -1.61717 0.46716 1.35773 76 O 1.64172 0.53111 1.31001 77 Ti -0.63852 -0.04190 -1.38380 78 Ti -0.00374 0.00247 -4.44518 79 O 0.00399 -0.00278 -1.01668 80 O 0.06088 0.00017 4.08770 81 O -0.51053 0.00625 -0.63397 82 O 0.50286 -0.02933 -0.76969 83 Ti 0.01277 0.00686 -1.37765 84 Ti 0.00205 -0.08293 3.18255 85 O -0.01272 -0.00578 -2.26950 86 O -2.81689 0.03135 2.28487 87 O 2.86782 -0.00058 2.27399 88 Pt 0.04382 0.14292 -0.03504 89 Pt -0.27110 0.03565 0.23988 90 Pt -0.25590 -0.04672 -0.06727 91 Pt -0.21390 -0.15245 -0.08122 92 Pt 0.01156 -0.08341 -0.23432 93 Pt -0.14204 0.02979 -0.10799 94 Pt -0.16168 0.16256 0.44883 95 Pt 0.17099 -0.40752 0.10424 96 Pt -0.44210 0.17240 -0.08328 97 Pt -0.04525 0.25039 -0.30660 98 Pt 0.00979 -0.11621 -0.04598 99 Pt 0.17370 0.07488 -0.16283 100 Pt 0.15776 -0.18458 -0.13716 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0746 0.4944 13.4215 89 Pt -1.0532 2.3695 11.8505 90 Pt 0.6784 2.1747 15.3166 91 Pt 0.4238 3.7841 13.3493 92 Pt 3.6226 -0.1658 11.5824 93 Pt 1.7912 -0.2300 15.3036 94 Pt 4.0831 0.1249 14.1382 95 Pt 3.4507 6.2538 11.6390 96 Pt 4.1734 3.1023 11.5801 97 Pt 2.0968 1.7891 12.5103 98 Pt 1.7443 4.5464 15.8411 99 Pt 3.2512 2.4241 15.0702 100 Pt 3.0199 4.4734 13.4872 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | Pt | | Pt | Pt | | | Pt | | Pt | O PtTi O O Ti O | Pt Ti| Pt Ti | | Pt Pt O O Ti PtO | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:08:32 -560.41708 3 6 iter: 2 10:08:54 -2.2 -561.71255 3 6 iter: 3 10:09:15 -2.1 -560.20554 3 4 iter: 4 10:09:36 -2.6 -560.07962 3 2 iter: 5 10:09:57 -2.7 -560.06260 3 2 iter: 6 10:10:17 -2.7 -560.04857 2 2 iter: 7 10:10:39 -2.9 -560.07348 3 3 iter: 8 10:11:00 -2.9 -560.03519 3 3 iter: 9 10:11:20 -3.1 -560.03688 2 2 iter: 10 10:11:41 -3.3 -560.03539 2 2 iter: 11 10:12:01 -3.4 -560.03095 2 2 iter: 12 10:12:22 -3.6 -560.02967 2 2 iter: 13 10:12:43 -3.6 -560.03187 2 2 iter: 14 10:13:03 -3.8 -560.03016 2 2 iter: 15 10:13:24 -3.9 -560.02993 2 2 iter: 16 10:13:44 -4.1 -560.03191 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -112.73872 Potential: +68.15034 External: +0.00000 XC: -529.08277 Entropy (-ST): -2.14170 Local: +14.71010 ------------------------- Free Energy: -561.10276 Zero Kelvin: -560.03191 Fermi Level: -4.37285 Total Charge: 0.000000 electrons Dipole Moment: [-100.22563816 -44.04145309 1.30012249] Forces in eV/Ang: 0 Ti 0.85591 0.25659 -0.39776 1 Ti -0.01774 0.18481 -4.48141 2 O -0.00585 -0.11705 -1.06005 3 O -0.05570 -0.08942 4.12555 4 O -0.44540 0.01812 -0.74272 5 O 0.47501 -0.01239 -0.63900 6 Ti -0.03451 -0.04802 -1.02616 7 Ti -0.42331 0.93734 2.35538 8 O 0.02419 0.12976 -1.40845 9 O -1.59726 -0.64865 1.27826 10 O 1.95606 -0.37061 1.49576 11 Ti -0.78287 0.09253 -0.94007 12 Ti 0.00223 0.00209 -4.44095 13 O 0.00244 0.00409 -1.02665 14 O 0.04147 0.00428 4.08463 15 O -0.51047 -0.00947 -0.63618 16 O 0.49524 0.03465 -0.74765 17 Ti 0.03046 -0.00075 -1.30337 18 Ti 0.04006 0.09957 3.21961 19 O 0.00730 -0.18025 -2.28279 20 O -2.82100 -0.06397 2.18954 21 O 2.85554 -0.02900 2.26988 22 Ti 0.99179 0.44379 0.35519 23 Ti -0.03252 0.33495 -4.22436 24 O 0.01839 0.02022 -1.14252 25 O -0.14233 -0.05042 3.93038 26 O -0.37699 -0.02459 -0.73492 27 O 0.42991 -0.01321 -0.64207 28 Ti -0.04366 0.01142 -0.82800 29 Ti -0.45247 -0.25864 4.51041 30 O 0.03101 0.09643 -1.33937 31 O -1.32073 0.01330 0.53746 32 O 2.04568 -0.13262 0.54362 33 Ti -0.75040 -0.14316 -0.71909 34 Ti 0.03620 0.01239 -4.43301 35 O -0.00013 -0.00014 -1.03736 36 O 0.01663 0.01172 4.07002 37 O -0.52315 0.00053 -0.63234 38 O 0.46193 -0.00936 -0.71910 39 Ti 0.04777 -0.00230 -1.34240 40 Ti 0.14673 0.51116 4.09002 41 O 0.00325 0.02601 -2.24075 42 O -3.19062 -1.16288 0.34805 43 O 2.70886 -0.05583 2.13097 44 Ti 0.62659 -0.32698 -1.02195 45 Ti -0.03162 -0.40624 -4.23146 46 O -0.00608 0.10291 -1.04432 47 O -0.02478 0.07218 4.14306 48 O -0.38279 0.02814 -0.74869 49 O 0.43630 0.01661 -0.64324 50 Ti -0.02932 0.06023 -0.93049 51 Ti -0.46401 0.45499 4.39882 52 O 0.06910 -0.18534 -1.34019 53 O -1.28732 0.32303 0.62420 54 O 2.09035 -0.07927 1.17423 55 Ti -0.69527 0.06697 -1.06320 56 Ti 0.03604 -0.01636 -4.43745 57 O 0.00227 -0.00362 -1.02447 58 O 0.04326 -0.01187 4.09704 59 O -0.51757 0.00195 -0.63016 60 O 0.46301 0.00784 -0.73035 61 Ti 0.02772 -0.00318 -1.32987 62 Ti 0.36012 -0.46646 3.77456 63 O -0.02226 0.11084 -2.31286 64 O -2.71561 0.72501 1.41167 65 O 2.72367 0.07548 2.22187 66 Ti 0.66201 -0.02759 -1.41273 67 Ti -0.01614 -0.09492 -4.50331 68 O 0.00578 -0.02444 -1.02296 69 O -0.05900 -0.00545 4.18888 70 O -0.45212 -0.02304 -0.75088 71 O 0.48430 0.00507 -0.63164 72 Ti -0.01632 -0.02480 -0.54979 73 Ti -0.25618 -0.77297 2.21845 74 O 0.04651 -0.07232 -0.93653 75 O -1.61425 0.48886 1.29973 76 O 1.72100 0.46266 1.39424 77 Ti -0.62464 -0.02578 -1.35593 78 Ti -0.00187 0.00856 -4.44408 79 O 0.00339 -0.00234 -1.01818 80 O 0.06020 -0.00146 4.07751 81 O -0.50985 0.00551 -0.63448 82 O 0.50055 -0.02795 -0.77315 83 Ti 0.01256 0.00889 -1.37574 84 Ti -0.00144 -0.09374 3.18174 85 O -0.01209 -0.00549 -2.26849 86 O -2.80945 0.03019 2.28891 87 O 2.86829 -0.00771 2.26534 88 Pt -0.09474 -0.26367 -0.23818 89 Pt -0.32674 0.10870 0.00387 90 Pt -0.19084 0.08442 0.11679 91 Pt 0.08351 0.21116 -0.09732 92 Pt -0.10445 0.43595 0.70697 93 Pt -0.14372 -0.07594 -0.10779 94 Pt -0.16959 0.13639 0.10082 95 Pt 0.22989 -0.36877 0.07799 96 Pt -0.30543 -0.03733 -0.31005 97 Pt 0.11690 -0.09609 -0.16961 98 Pt 0.16141 -0.29570 -0.27870 99 Pt 0.16049 -0.04598 0.19925 100 Pt -0.34403 0.07724 0.00495 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0785 0.5671 13.3263 89 Pt -1.1932 2.3733 11.8317 90 Pt 0.6771 2.1924 15.3094 91 Pt 0.4065 3.7585 13.2830 92 Pt 3.6349 -0.1588 11.6263 93 Pt 1.7154 -0.2499 15.2264 94 Pt 4.0545 0.1349 14.1877 95 Pt 3.5480 6.2808 11.6412 96 Pt 4.1783 3.1830 11.5407 97 Pt 2.1101 1.7982 12.3733 98 Pt 1.7182 4.5685 15.7848 99 Pt 3.2310 2.4707 14.9813 100 Pt 2.9441 4.5174 13.4566 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | Pt | | Pt | Pt | | | Pt | | Pt | O PtTi O O Ti O | |Pt Ti| Pt Ti | | Pt Pt O O Ti PtO | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:14:44 -560.25270 3 5 iter: 2 10:15:05 -2.4 -560.36491 3 3 iter: 3 10:15:26 -2.5 -560.17300 3 3 iter: 4 10:15:47 -2.7 -560.14640 3 2 iter: 5 10:16:08 -2.8 -560.15041 3 2 iter: 6 10:16:29 -2.9 -560.14583 3 3 iter: 7 10:16:50 -3.0 -560.13295 3 3 iter: 8 10:17:11 -3.1 -560.12676 2 2 iter: 9 10:17:32 -3.3 -560.12993 2 2 iter: 10 10:17:53 -3.5 -560.12669 2 2 iter: 11 10:18:13 -3.5 -560.12707 2 2 iter: 12 10:18:34 -3.7 -560.12680 2 2 iter: 13 10:18:55 -3.8 -560.12785 2 2 iter: 14 10:19:15 -3.9 -560.12645 2 2 iter: 15 10:19:36 -4.1 -560.12563 2 1 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -111.99118 Potential: +67.21851 External: +0.00000 XC: -528.99236 Entropy (-ST): -2.16099 Local: +14.71991 ------------------------- Free Energy: -561.20613 Zero Kelvin: -560.12563 Fermi Level: -4.37196 Total Charge: 0.000000 electrons Dipole Moment: [-103.20568463 -42.16636727 1.29587535] Forces in eV/Ang: 0 Ti 0.81431 0.27763 -0.30536 1 Ti -0.02129 0.19700 -4.46608 2 O -0.00482 -0.10440 -1.06420 3 O -0.05475 -0.09028 4.08668 4 O -0.44147 0.01386 -0.73979 5 O 0.47483 -0.01415 -0.64314 6 Ti -0.03053 -0.05125 -1.04046 7 Ti -0.37309 1.15094 2.75172 8 O 0.00328 0.13437 -1.40739 9 O -1.64189 -0.63117 1.32907 10 O 1.99416 -0.37391 1.50112 11 Ti -0.77487 0.13319 -0.93993 12 Ti 0.00331 0.00277 -4.44235 13 O 0.00251 0.00460 -1.02694 14 O 0.03960 -0.00009 4.08356 15 O -0.51053 -0.00999 -0.63814 16 O 0.49344 0.03380 -0.74451 17 Ti 0.02924 -0.00567 -1.28650 18 Ti 0.05256 0.11262 3.21787 19 O 0.00864 -0.20894 -2.27462 20 O -2.81832 -0.08703 2.16644 21 O 2.84646 -0.03058 2.26418 22 Ti 0.84626 0.37458 0.59063 23 Ti -0.03327 0.27618 -4.23709 24 O 0.01745 0.02491 -1.13331 25 O -0.13423 -0.03396 3.96610 26 O -0.38316 -0.02002 -0.72975 27 O 0.43496 -0.00843 -0.64266 28 Ti -0.04024 0.01260 -0.83912 29 Ti -0.33790 -0.32652 4.72722 30 O 0.02042 0.12934 -1.31905 31 O -1.33276 -0.00763 0.52869 32 O 1.88883 -0.14698 0.44938 33 Ti -0.71879 -0.20816 -0.71824 34 Ti 0.03577 0.00965 -4.43023 35 O -0.00041 -0.00004 -1.03758 36 O 0.01628 0.01676 4.07532 37 O -0.52304 0.00284 -0.63469 38 O 0.46303 -0.00340 -0.71785 39 Ti 0.04495 -0.00482 -1.33860 40 Ti 0.16178 0.58401 4.17790 41 O 0.01002 0.03483 -2.21221 42 O -3.10460 -1.22784 0.15768 43 O 2.68317 -0.05375 2.10837 44 Ti 0.57964 -0.32818 -1.02677 45 Ti -0.03134 -0.36956 -4.26019 46 O -0.00539 0.09223 -1.04335 47 O -0.02578 0.06571 4.14384 48 O -0.39032 0.02379 -0.74722 49 O 0.44213 0.01414 -0.64336 50 Ti -0.02723 0.06192 -0.91956 51 Ti -0.66547 0.60284 3.94555 52 O 0.08962 -0.17532 -1.29002 53 O -1.18357 0.37613 0.48474 54 O 2.16945 -0.01632 1.18651 55 Ti -0.65872 0.06386 -1.01655 56 Ti 0.03485 -0.01560 -4.43934 57 O 0.00276 -0.00347 -1.02477 58 O 0.04036 -0.01322 4.09472 59 O -0.51735 0.00104 -0.63124 60 O 0.46442 0.00631 -0.72970 61 Ti 0.02606 0.00092 -1.32289 62 Ti 0.37180 -0.54499 3.83364 63 O -0.02411 0.13015 -2.30941 64 O -2.68570 0.74266 1.36467 65 O 2.70451 0.08696 2.21109 66 Ti 0.63045 0.00467 -1.40785 67 Ti -0.01719 -0.08264 -4.50415 68 O 0.00565 -0.03106 -1.02295 69 O -0.05528 -0.00935 4.19108 70 O -0.45457 -0.02391 -0.74901 71 O 0.48658 0.00485 -0.63314 72 Ti -0.01742 -0.02345 -0.57753 73 Ti -0.39313 -0.69289 2.13311 74 O 0.05701 -0.08573 -0.97449 75 O -1.62720 0.50295 1.25942 76 O 1.80870 0.41056 1.46125 77 Ti -0.58226 -0.02316 -1.34548 78 Ti 0.00026 0.00823 -4.44795 79 O 0.00293 -0.00253 -1.01799 80 O 0.05685 -0.00156 4.07940 81 O -0.51136 0.00495 -0.63502 82 O 0.49971 -0.02719 -0.77106 83 Ti 0.01444 0.01130 -1.37350 84 Ti 0.00228 -0.10765 3.17933 85 O -0.01262 -0.00596 -2.26570 86 O -2.80416 0.02888 2.28858 87 O 2.85955 -0.00223 2.26165 88 Pt -0.25152 -0.39294 -0.20624 89 Pt -0.05729 0.34050 -0.09773 90 Pt -0.07859 -0.13048 -0.04641 91 Pt -0.20012 -0.02998 -0.32080 92 Pt 0.06769 -0.00039 0.10441 93 Pt -0.19757 0.01249 -0.18171 94 Pt -0.16045 0.06591 0.11774 95 Pt 0.23723 -0.42537 0.17193 96 Pt -0.32216 -0.24072 0.20771 97 Pt -0.01061 0.38510 0.14349 98 Pt 0.09681 -0.10381 0.04444 99 Pt 0.17030 -0.20798 0.27920 100 Pt -0.11875 0.22123 -0.45548 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt 0.0597 0.5970 13.2290 89 Pt -1.3420 2.4105 11.8027 90 Pt 0.6535 2.1809 15.3019 91 Pt 0.3500 3.7436 13.2066 92 Pt 3.6587 -0.1680 11.6808 93 Pt 1.6120 -0.2535 15.1380 94 Pt 3.9924 0.1479 14.2444 95 Pt 3.6636 6.2315 11.6526 96 Pt 4.1414 3.2172 11.5473 97 Pt 2.1126 1.8417 12.2872 98 Pt 1.7146 4.5548 15.7306 99 Pt 3.2337 2.4990 14.9314 100 Pt 2.8805 4.5648 13.4028 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | Pt | | Pt | Pt | | | Pt | | Pt | O Pti O O Ti O | | Ti| Pt Ti | Pt Pt Pt O O TiPt O | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:20:37 -560.61998 3 5 iter: 2 10:20:58 -2.4 -560.40566 3 3 iter: 3 10:21:18 -2.5 -560.39145 3 3 iter: 4 10:21:39 -2.6 -560.27666 2 2 iter: 5 10:22:00 -2.8 -560.26774 3 2 iter: 6 10:22:20 -2.9 -560.24822 2 2 iter: 7 10:22:41 -3.0 -560.25852 2 3 iter: 8 10:23:02 -3.1 -560.24054 2 3 iter: 9 10:23:23 -3.3 -560.24017 2 2 iter: 10 10:23:43 -3.4 -560.24280 2 2 iter: 11 10:24:04 -3.5 -560.24026 2 2 iter: 12 10:24:24 -3.7 -560.23701 2 2 iter: 13 10:24:45 -3.7 -560.24108 2 2 iter: 14 10:25:05 -3.9 -560.23880 2 2 iter: 15 10:25:26 -4.0 -560.23834 2 2 iter: 16 10:25:46 -4.1 -560.23822 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -114.22039 Potential: +68.79176 External: +0.00000 XC: -528.44536 Entropy (-ST): -2.17792 Local: +14.72473 ------------------------- Free Energy: -561.32718 Zero Kelvin: -560.23822 Fermi Level: -4.37558 Total Charge: 0.000000 electrons Dipole Moment: [-104.66896999 -41.12887104 1.28499891] Forces in eV/Ang: 0 Ti 0.76161 0.29887 -0.18596 1 Ti -0.02178 0.21904 -4.44900 2 O -0.00422 -0.09559 -1.07048 3 O -0.05500 -0.08826 4.04568 4 O -0.43948 0.00997 -0.73229 5 O 0.47184 -0.01620 -0.64732 6 Ti -0.02744 -0.05016 -1.04861 7 Ti -0.31113 1.31942 3.14603 8 O -0.00641 0.12873 -1.41942 9 O -1.62690 -0.65135 1.31277 10 O 2.03721 -0.38096 1.51080 11 Ti -0.79933 0.15993 -0.91862 12 Ti 0.00088 0.00585 -4.44257 13 O 0.00337 0.00347 -1.02747 14 O 0.03936 -0.00457 4.07870 15 O -0.50830 -0.01034 -0.63993 16 O 0.49307 0.03067 -0.73904 17 Ti 0.02829 -0.00924 -1.26773 18 Ti 0.06650 0.13026 3.21667 19 O 0.00599 -0.23698 -2.24979 20 O -2.81682 -0.11536 2.14099 21 O 2.84145 -0.03665 2.25510 22 Ti 0.66970 0.34807 0.82423 23 Ti -0.03044 0.22322 -4.23888 24 O 0.01574 0.03084 -1.12664 25 O -0.12475 -0.01715 3.98813 26 O -0.38823 -0.01579 -0.72652 27 O 0.43510 -0.00407 -0.64451 28 Ti -0.03673 0.01084 -0.84467 29 Ti -0.20419 -0.38033 4.95345 30 O 0.00746 0.12074 -1.32891 31 O -1.34292 -0.00306 0.55554 32 O 1.76585 -0.17937 0.38376 33 Ti -0.73961 -0.22444 -0.71929 34 Ti 0.03197 0.00954 -4.42514 35 O -0.00050 0.00023 -1.03763 36 O 0.02246 0.01781 4.06513 37 O -0.52015 0.00359 -0.63802 38 O 0.46472 0.00112 -0.71881 39 Ti 0.04488 -0.00681 -1.33314 40 Ti 0.17142 0.67010 4.23352 41 O 0.01553 0.03891 -2.16976 42 O -2.96934 -1.30007 0.02521 43 O 2.66699 -0.06571 2.08543 44 Ti 0.51117 -0.39845 -1.00795 45 Ti -0.02898 -0.34344 -4.28011 46 O -0.00482 0.08643 -1.04287 47 O -0.02376 0.06619 4.14146 48 O -0.39737 0.01876 -0.74392 49 O 0.44373 0.01150 -0.64412 50 Ti -0.02244 0.06050 -0.93039 51 Ti -0.69903 0.59750 3.72994 52 O 0.10663 -0.14454 -1.30694 53 O -1.09910 0.31379 0.40818 54 O 2.22335 0.05059 1.16681 55 Ti -0.64409 -0.01132 -0.96026 56 Ti 0.02996 -0.01677 -4.43796 57 O 0.00423 -0.00281 -1.02456 58 O 0.03751 -0.00764 4.09125 59 O -0.51480 0.00036 -0.63284 60 O 0.46627 0.00448 -0.72779 61 Ti 0.02489 0.00444 -1.31263 62 Ti 0.42433 -0.63855 3.91621 63 O -0.03174 0.15144 -2.29653 64 O -2.63311 0.83387 1.23761 65 O 2.68767 0.10639 2.19031 66 Ti 0.58146 0.05746 -1.40540 67 Ti -0.01628 -0.07708 -4.50838 68 O 0.00529 -0.03829 -1.02265 69 O -0.05034 -0.01605 4.19959 70 O -0.45635 -0.02170 -0.74111 71 O 0.48619 0.00510 -0.63448 72 Ti -0.01621 -0.02041 -0.63338 73 Ti -0.47765 -0.76842 2.48544 74 O 0.07452 -0.12034 -1.05284 75 O -1.70049 0.50021 1.26773 76 O 1.95244 0.36015 1.56104 77 Ti -0.54554 0.03794 -1.32508 78 Ti 0.00046 0.00642 -4.45147 79 O 0.00271 -0.00257 -1.01773 80 O 0.05520 -0.00646 4.08016 81 O -0.51028 0.00504 -0.63578 82 O 0.49750 -0.02647 -0.76444 83 Ti 0.01607 0.01319 -1.37238 84 Ti 0.00649 -0.13082 3.17756 85 O -0.01368 -0.00592 -2.26241 86 O -2.79652 0.03322 2.28601 87 O 2.85255 0.00115 2.25690 88 Pt -0.46967 -0.08806 -0.50499 89 Pt 0.16663 0.17333 -0.21385 90 Pt 0.25743 0.09146 -0.34612 91 Pt -0.04748 -0.16237 -0.13052 92 Pt -0.15824 0.11750 -0.41306 93 Pt -0.10254 -0.17580 -0.14082 94 Pt -0.06921 -0.14122 0.17290 95 Pt 0.27069 0.12648 -0.45319 96 Pt 0.27698 -0.19488 -0.01577 97 Pt -0.45350 -0.14785 0.50654 98 Pt -0.03629 0.01036 0.22110 99 Pt -0.19970 0.07960 0.14758 100 Pt -0.33752 -0.08726 0.02933 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.0151 0.6383 13.0201 89 Pt -1.5366 2.4769 11.7403 90 Pt 0.6685 2.1894 15.2175 91 Pt 0.2905 3.7022 13.0531 92 Pt 3.6954 -0.1447 11.6966 93 Pt 1.4772 -0.2911 14.9690 94 Pt 3.9359 0.1524 14.3328 95 Pt 3.8636 6.2592 11.6312 96 Pt 4.1371 3.2880 11.5328 97 Pt 2.1004 1.8594 12.1411 98 Pt 1.6959 4.5712 15.6596 99 Pt 3.1927 2.5548 14.8296 100 Pt 2.7379 4.6499 13.2988 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | Pt | | Pt | Pt | | | Pt | | Pt | O Pti O O Ti O | | Ti| Pt Ti | | Pt Pt O O TiPtPt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:26:50 -574.54285 5 13 iter: 2 10:27:13 -1.7 -566.95887 4 8 iter: 3 10:27:35 -1.7 -563.32400 4 6 iter: 4 10:27:58 -2.0 -562.56216 3 9 iter: 5 10:28:20 -1.9 -561.19636 3 4 iter: 6 10:28:41 -2.1 -560.81577 3 3 iter: 7 10:29:02 -2.3 -560.64509 3 3 iter: 8 10:29:22 -2.4 -560.55074 3 3 iter: 9 10:29:43 -2.5 -560.54397 3 3 iter: 10 10:30:04 -2.6 -560.46825 3 3 iter: 11 10:30:25 -2.8 -560.42376 3 3 iter: 12 10:30:46 -2.9 -560.41820 2 2 iter: 13 10:31:07 -3.0 -560.42383 2 2 iter: 14 10:31:27 -3.1 -560.42034 2 2 iter: 15 10:31:48 -3.2 -560.41826 2 2 iter: 16 10:32:08 -3.3 -560.42643 3 2 iter: 17 10:32:29 -3.5 -560.42441 2 2 iter: 18 10:32:49 -3.6 -560.42241 2 2 iter: 19 10:33:10 -3.7 -560.42502 2 2 iter: 20 10:33:31 -3.8 -560.42509 2 2 iter: 21 10:33:51 -4.0 -560.42341 2 2 iter: 22 10:34:12 -4.0 -560.42433 2 2 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -122.39928 Potential: +75.89363 External: +0.00000 XC: -527.58932 Entropy (-ST): -2.16192 Local: +14.75161 ------------------------- Free Energy: -561.50529 Zero Kelvin: -560.42433 Fermi Level: -4.37624 Total Charge: 0.000000 electrons Dipole Moment: [-98.92646803 -40.01667711 1.29471069] Forces in eV/Ang: 0 Ti 0.65709 0.37303 0.11809 1 Ti -0.02345 0.27852 -4.40876 2 O -0.00206 -0.08532 -1.08823 3 O -0.06038 -0.08228 3.96616 4 O -0.42948 0.00426 -0.72519 5 O 0.46099 -0.02009 -0.65468 6 Ti -0.02694 -0.05226 -1.04876 7 Ti -0.29616 1.39513 3.46915 8 O -0.02518 0.12307 -1.44597 9 O -1.62907 -0.66913 1.30309 10 O 2.10693 -0.42082 1.51309 11 Ti -0.82435 0.23337 -0.89334 12 Ti 0.00227 0.00388 -4.44142 13 O 0.00402 0.00250 -1.02866 14 O 0.03570 -0.01333 4.07576 15 O -0.50531 -0.01019 -0.64344 16 O 0.48977 0.02708 -0.73318 17 Ti 0.02946 -0.01687 -1.23412 18 Ti 0.10094 0.17020 3.20637 19 O -0.00826 -0.27844 -2.18794 20 O -2.81922 -0.17361 2.08870 21 O 2.83150 -0.04243 2.24222 22 Ti 0.43158 0.29541 1.05561 23 Ti -0.02773 0.13709 -4.21912 24 O 0.01213 0.04466 -1.12431 25 O -0.10899 0.01085 4.01356 26 O -0.38555 -0.01254 -0.72202 27 O 0.42508 0.00485 -0.65003 28 Ti -0.03589 0.02217 -0.86295 29 Ti 0.02809 -0.33493 4.95956 30 O -0.01360 0.17083 -1.27121 31 O -1.29748 0.00308 0.50725 32 O 1.60494 -0.22149 0.16158 33 Ti -0.75716 -0.27212 -0.67770 34 Ti 0.02859 0.01608 -4.41500 35 O -0.00076 -0.00212 -1.03972 36 O 0.02432 0.01949 4.04654 37 O -0.51524 0.00362 -0.64411 38 O 0.46522 0.00667 -0.71882 39 Ti 0.04796 -0.00909 -1.32170 40 Ti 0.21040 0.78728 4.25058 41 O 0.02041 0.04461 -2.09724 42 O -2.71660 -1.43080 -0.23507 43 O 2.63657 -0.08515 2.05518 44 Ti 0.41933 -0.49340 -0.95975 45 Ti -0.02514 -0.32213 -4.29623 46 O -0.00307 0.08271 -1.04545 47 O -0.02207 0.06828 4.13296 48 O -0.39878 0.00900 -0.74164 49 O 0.43956 0.00594 -0.64658 50 Ti -0.01548 0.05447 -0.94248 51 Ti -0.80237 0.63124 3.24189 52 O 0.12823 -0.08407 -1.29572 53 O -0.94582 0.30147 0.16904 54 O 2.36504 0.16701 1.12829 55 Ti -0.61717 -0.11318 -0.83474 56 Ti 0.02339 -0.01486 -4.42774 57 O 0.00700 -0.00166 -1.02746 58 O 0.02699 -0.00485 4.07298 59 O -0.50958 -0.00110 -0.63722 60 O 0.46485 -0.00114 -0.72731 61 Ti 0.02286 0.01097 -1.28866 62 Ti 0.51656 -0.79800 4.04414 63 O -0.04606 0.19506 -2.26278 64 O -2.53346 1.00487 1.01052 65 O 2.65247 0.14171 2.15057 66 Ti 0.53085 0.14000 -1.40537 67 Ti -0.01552 -0.07155 -4.51455 68 O 0.00486 -0.05452 -1.02493 69 O -0.04382 -0.02918 4.21486 70 O -0.45281 -0.01382 -0.73255 71 O 0.48091 0.00507 -0.63723 72 Ti -0.01667 -0.02192 -0.69752 73 Ti -0.61216 -0.61875 2.55820 74 O 0.08180 -0.19553 -1.11235 75 O -1.63628 0.57197 1.13557 76 O 2.12616 0.29948 1.66140 77 Ti -0.48603 0.07736 -1.29779 78 Ti 0.00161 -0.00315 -4.44614 79 O 0.00178 0.00067 -1.01918 80 O 0.05275 -0.00530 4.07799 81 O -0.50726 0.00590 -0.63838 82 O 0.49155 -0.02301 -0.75758 83 Ti 0.01955 0.01618 -1.36891 84 Ti 0.00789 -0.18106 3.15916 85 O -0.01694 -0.00427 -2.25134 86 O -2.78360 0.03781 2.28392 87 O 2.84330 0.02089 2.25224 88 Pt -0.34126 -0.01742 -0.47847 89 Pt -0.07486 -0.01975 -0.32262 90 Pt 0.25458 -0.23825 -0.43629 91 Pt 0.00649 -0.04764 0.04228 92 Pt -0.13332 -0.01865 -0.26390 93 Pt -0.19962 0.11975 -0.46892 94 Pt -0.32156 -0.05052 -0.03702 95 Pt -0.22186 -0.09325 -0.16252 96 Pt 0.21969 -0.47685 0.42543 97 Pt -0.49415 -0.14648 0.86406 98 Pt -0.20339 0.13655 0.28348 99 Pt 0.01160 0.00321 -0.17484 100 Pt 0.17929 0.09370 -0.10688 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.1536 0.6365 12.7506 89 Pt -1.7553 2.5578 11.6636 90 Pt 0.6804 2.1741 15.0903 91 Pt 0.2186 3.6760 12.8993 92 Pt 3.7135 -0.0904 11.7288 93 Pt 1.3100 -0.3271 14.7508 94 Pt 3.8351 0.1525 14.4402 95 Pt 4.0636 6.2255 11.5928 96 Pt 4.1098 3.2911 11.5627 97 Pt 2.0384 1.8718 12.0871 98 Pt 1.6851 4.5628 15.6022 99 Pt 3.1719 2.6120 14.7516 100 Pt 2.5996 4.7365 13.1915 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | Pt | | Pt | | | | Pt | | Pt | Pt Pt O O Ti O | | Ti| Ti | | Pt Pt O O TPt Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:35:13 -562.09708 3 6 iter: 2 10:35:35 -2.1 -562.17821 3 5 iter: 3 10:35:56 -2.0 -560.89609 3 4 iter: 4 10:36:17 -2.5 -560.83427 3 2 iter: 5 10:36:37 -2.6 -560.82790 3 2 iter: 6 10:36:58 -2.6 -560.78151 3 3 iter: 7 10:37:19 -2.7 -560.78875 3 3 iter: 8 10:37:40 -2.9 -560.76839 2 3 iter: 9 10:38:01 -3.0 -560.76209 2 3 iter: 10 10:38:22 -3.2 -560.76145 2 2 iter: 11 10:38:42 -3.3 -560.76015 2 2 iter: 12 10:39:03 -3.4 -560.76129 2 2 iter: 13 10:39:23 -3.6 -560.76145 2 2 iter: 14 10:39:44 -3.7 -560.76040 2 2 iter: 15 10:40:05 -3.9 -560.76206 2 2 iter: 16 10:40:25 -4.0 -560.75947 2 1 iter: 17 10:40:45 -4.1 -560.76046 2 1 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -137.68520 Potential: +89.26845 External: +0.00000 XC: -525.97180 Entropy (-ST): -2.11385 Local: +14.68502 ------------------------- Free Energy: -561.81739 Zero Kelvin: -560.76046 Fermi Level: -4.38802 Total Charge: 0.000000 electrons Dipole Moment: [-86.09443071 -42.90893561 1.28371851] Forces in eV/Ang: 0 Ti 0.41161 0.55579 0.61727 1 Ti -0.02252 0.37581 -4.35478 2 O 0.00046 -0.07852 -1.11442 3 O -0.05652 -0.08135 3.86346 4 O -0.41156 -0.00030 -0.71601 5 O 0.43965 -0.02448 -0.66173 6 Ti -0.03427 -0.05321 -1.05692 7 Ti -0.25937 1.49819 3.89657 8 O -0.01387 0.11343 -1.52783 9 O -1.68079 -0.66010 1.33302 10 O 2.21152 -0.50797 1.50039 11 Ti -0.82361 0.31995 -0.87339 12 Ti 0.00168 0.00420 -4.44572 13 O 0.00536 0.00008 -1.02892 14 O 0.03221 -0.02332 4.07379 15 O -0.50101 -0.00974 -0.64713 16 O 0.48863 0.02314 -0.72319 17 Ti 0.03709 -0.02680 -1.19908 18 Ti 0.14666 0.21675 3.20493 19 O -0.03537 -0.31899 -2.08512 20 O -2.82782 -0.27653 1.99680 21 O 2.82421 -0.04801 2.22326 22 Ti 0.11632 0.17537 1.26639 23 Ti -0.02070 0.02535 -4.17532 24 O 0.00723 0.06785 -1.12393 25 O -0.08488 0.04836 4.03191 26 O -0.37422 -0.00701 -0.71913 27 O 0.39945 0.01819 -0.66018 28 Ti -0.03959 0.02487 -0.86907 29 Ti 0.12680 -0.30441 5.04168 30 O -0.02670 0.21022 -1.29512 31 O -1.23850 -0.01729 0.46006 32 O 1.62581 -0.22024 -0.01078 33 Ti -0.79225 -0.24138 -0.59965 34 Ti 0.01974 0.02681 -4.40858 35 O -0.00020 -0.00584 -1.04066 36 O 0.02921 0.01666 4.02048 37 O -0.50615 0.00346 -0.65136 38 O 0.46595 0.00967 -0.71753 39 Ti 0.05602 -0.01293 -1.30236 40 Ti 0.28962 0.89524 4.18734 41 O 0.01588 0.05585 -2.01948 42 O -2.26875 -1.58549 -0.66351 43 O 2.60304 -0.13080 2.00517 44 Ti 0.30994 -0.65068 -0.87276 45 Ti -0.01890 -0.31457 -4.30925 46 O -0.00158 0.08354 -1.04914 47 O -0.01595 0.07586 4.11976 48 O -0.39530 0.00220 -0.73576 49 O 0.42639 -0.00147 -0.64979 50 Ti -0.01079 0.04826 -0.98065 51 Ti -0.64117 0.41544 3.33727 52 O 0.13350 -0.01094 -1.38437 53 O -0.85743 0.12209 -0.01996 54 O 2.46406 0.25502 1.05800 55 Ti -0.62194 -0.27949 -0.65804 56 Ti 0.01287 -0.00692 -4.41237 57 O 0.01044 0.00111 -1.03161 58 O 0.00947 0.00353 4.04771 59 O -0.50007 -0.00323 -0.64391 60 O 0.46307 -0.00349 -0.72459 61 Ti 0.02149 0.01987 -1.25821 62 Ti 0.63788 -1.02119 4.19758 63 O -0.06120 0.25397 -2.19244 64 O -2.36679 1.21649 0.73128 65 O 2.60157 0.18434 2.08415 66 Ti 0.46345 0.24885 -1.39749 67 Ti -0.01423 -0.06831 -4.52730 68 O 0.00482 -0.07776 -1.02707 69 O -0.03620 -0.04921 4.23606 70 O -0.44264 -0.00727 -0.71843 71 O 0.46832 0.00407 -0.64050 72 Ti -0.01976 -0.01813 -0.77873 73 Ti -0.63409 -0.57534 2.87516 74 O 0.06560 -0.24160 -1.24049 75 O -1.59529 0.69070 0.98312 76 O 2.31552 0.27160 1.74394 77 Ti -0.41542 0.09926 -1.27319 78 Ti 0.00309 -0.02605 -4.43886 79 O 0.00086 0.00542 -1.01983 80 O 0.04956 -0.00259 4.08222 81 O -0.50072 0.00682 -0.64137 82 O 0.48423 -0.02017 -0.74546 83 Ti 0.02577 0.01970 -1.36815 84 Ti 0.00743 -0.23762 3.13163 85 O -0.02161 -0.00196 -2.23440 86 O -2.76806 0.04760 2.27366 87 O 2.83343 0.05148 2.24820 88 Pt -0.23340 0.05963 -0.42069 89 Pt -0.60785 0.05115 -0.06947 90 Pt 0.14793 -0.28692 -0.56785 91 Pt 0.09543 -0.13436 0.14460 92 Pt -0.27923 -0.15905 -0.28030 93 Pt -0.09420 0.41931 -0.65393 94 Pt -0.48762 0.07214 -0.34562 95 Pt -0.81801 -0.14414 0.05430 96 Pt 0.10129 -0.44587 0.32142 97 Pt -0.35404 -0.28607 0.93618 98 Pt -0.42848 0.29965 0.18231 99 Pt 0.23672 -0.39313 -0.44488 100 Pt 0.56338 0.36268 -0.13710 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.2921 0.6346 12.4811 89 Pt -1.9741 2.6386 11.5869 90 Pt 0.6922 2.1588 14.9632 91 Pt 0.1466 3.6498 12.7455 92 Pt 3.7316 -0.0361 11.7610 93 Pt 1.1427 -0.3631 14.5326 94 Pt 3.7343 0.1525 14.5477 95 Pt 4.2636 6.1918 11.5545 96 Pt 4.0826 3.2941 11.5925 97 Pt 1.9765 1.8841 12.0331 98 Pt 1.6744 4.5544 15.5448 99 Pt 3.1510 2.6691 14.6736 100 Pt 2.4613 4.8231 13.0842 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | Pt | | | Pt | | | | | Pt | Pt | | Pt | Pt Pt O O Ti O | | Ti| Ti | | Pt Pt O O TPt Pt | | Ti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:41:46 -563.00441 3 6 iter: 2 10:42:08 -2.1 -562.88375 3 6 iter: 3 10:42:30 -1.9 -561.16133 3 5 iter: 4 10:42:51 -2.5 -561.00632 2 3 iter: 5 10:43:12 -2.6 -560.99791 2 2 iter: 6 10:43:32 -2.6 -560.97571 3 2 iter: 7 10:43:54 -2.7 -560.96745 3 3 iter: 8 10:44:15 -2.8 -560.95336 3 3 iter: 9 10:44:36 -3.0 -560.94351 2 3 iter: 10 10:44:57 -3.2 -560.94619 2 2 iter: 11 10:45:17 -3.3 -560.94228 2 2 iter: 12 10:45:38 -3.4 -560.94471 2 2 iter: 13 10:45:59 -3.5 -560.94487 2 2 iter: 14 10:46:19 -3.6 -560.94436 2 2 iter: 15 10:46:40 -3.7 -560.94457 2 2 iter: 16 10:47:01 -3.9 -560.94390 2 2 iter: 17 10:47:21 -4.1 -560.94081 2 1 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.26370 Potential: +103.08240 External: +0.00000 XC: -524.37132 Entropy (-ST): -2.07560 Local: +14.64960 ------------------------- Free Energy: -561.97860 Zero Kelvin: -560.94081 Fermi Level: -4.40476 Total Charge: 0.000000 electrons Dipole Moment: [-75.03407654 -46.29799042 1.25288067] Forces in eV/Ang: 0 Ti 0.08174 0.77116 1.08148 1 Ti -0.01807 0.48119 -4.29896 2 O 0.00170 -0.07785 -1.14154 3 O -0.03032 -0.09831 3.77421 4 O -0.39219 -0.00484 -0.70974 5 O 0.41485 -0.02417 -0.66747 6 Ti -0.04603 -0.05386 -1.06151 7 Ti -0.22427 1.55904 4.23220 8 O -0.00383 0.09636 -1.57907 9 O -1.71781 -0.65694 1.35454 10 O 2.31083 -0.58817 1.48383 11 Ti -0.81027 0.39077 -0.84891 12 Ti -0.00027 0.00143 -4.44858 13 O 0.00703 -0.00073 -1.02895 14 O 0.02834 -0.02875 4.07028 15 O -0.49774 -0.00727 -0.65012 16 O 0.48927 0.01838 -0.71474 17 Ti 0.05103 -0.03671 -1.16945 18 Ti 0.19613 0.25394 3.22554 19 O -0.05547 -0.33751 -1.96344 20 O -2.84275 -0.41761 1.87460 21 O 2.81702 -0.05137 2.20595 22 Ti -0.20431 0.03538 1.40155 23 Ti -0.01382 -0.07612 -4.10944 24 O 0.00259 0.09305 -1.12763 25 O -0.05440 0.08597 4.03537 26 O -0.35835 -0.00170 -0.71943 27 O 0.36809 0.02969 -0.67282 28 Ti -0.04649 0.02271 -0.87631 29 Ti 0.19327 -0.28519 5.10538 30 O -0.03099 0.24386 -1.30724 31 O -1.20107 -0.01923 0.42870 32 O 1.72403 -0.22595 -0.21817 33 Ti -0.79294 -0.19080 -0.52610 34 Ti 0.00849 0.03558 -4.40561 35 O 0.00089 -0.01115 -1.04116 36 O 0.03423 0.01061 4.00102 37 O -0.49785 0.00348 -0.65833 38 O 0.46779 0.01447 -0.71630 39 Ti 0.06572 -0.01478 -1.27588 40 Ti 0.37399 0.92906 4.02775 41 O -0.00044 0.06961 -1.96686 42 O -1.76070 -1.61962 -1.10898 43 O 2.54884 -0.19279 1.92683 44 Ti 0.20963 -0.81404 -0.76957 45 Ti -0.01208 -0.32742 -4.31454 46 O -0.00087 0.08853 -1.05255 47 O -0.00846 0.08781 4.10718 48 O -0.38866 -0.00374 -0.72929 49 O 0.40881 -0.00792 -0.65457 50 Ti -0.00781 0.04329 -1.01821 51 Ti -0.51003 0.28690 3.48213 52 O 0.12694 0.04307 -1.46069 53 O -0.79362 -0.13761 -0.24137 54 O 2.53732 0.32823 0.96619 55 Ti -0.60211 -0.43255 -0.44995 56 Ti 0.00050 0.01255 -4.39323 57 O 0.01429 0.00227 -1.03786 58 O -0.01436 0.01149 4.02726 59 O -0.48988 -0.00612 -0.65248 60 O 0.46299 -0.00390 -0.72133 61 Ti 0.02170 0.02888 -1.22654 62 Ti 0.73109 -1.24112 4.32110 63 O -0.06927 0.29286 -2.08634 64 O -2.17102 1.39332 0.45420 65 O 2.54546 0.23580 2.00347 66 Ti 0.39706 0.35518 -1.39388 67 Ti -0.01177 -0.06564 -4.54136 68 O 0.00432 -0.10193 -1.02856 69 O -0.02857 -0.07010 4.25662 70 O -0.43139 -0.00330 -0.70569 71 O 0.45320 0.00127 -0.64432 72 Ti -0.02354 -0.01053 -0.84877 73 Ti -0.56806 -0.60687 3.23215 74 O 0.04907 -0.25887 -1.37620 75 O -1.54126 0.88629 0.76173 76 O 2.46874 0.25977 1.79863 77 Ti -0.36279 0.11228 -1.24625 78 Ti 0.00242 -0.05432 -4.42426 79 O -0.00042 0.01155 -1.02160 80 O 0.04852 0.00109 4.08378 81 O -0.49263 0.00648 -0.64532 82 O 0.47964 -0.01897 -0.73413 83 Ti 0.03197 0.01982 -1.36561 84 Ti 0.00615 -0.26410 3.10681 85 O -0.02533 -0.00509 -2.22611 86 O -2.75565 0.06017 2.26105 87 O 2.81323 0.06927 2.24223 88 Pt 0.04261 0.08549 -0.24144 89 Pt -1.27638 0.26714 0.43233 90 Pt -0.17685 -0.26290 -0.68542 91 Pt 0.21897 -0.17746 0.04026 92 Pt -0.44991 -0.27731 -0.33652 93 Pt 0.27420 0.85432 -0.73902 94 Pt -0.72326 0.21736 -0.71560 95 Pt -1.51971 -0.18575 0.38401 96 Pt -0.02591 -0.35290 0.28824 97 Pt -0.18072 -0.52796 1.00354 98 Pt -0.66183 0.49388 0.10842 99 Pt 0.58363 -0.97905 -0.71208 100 Pt 0.87595 0.48174 -0.24903 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.5573 0.5525 12.0497 89 Pt -2.3510 2.8078 11.5214 90 Pt 0.7005 2.1338 14.6774 91 Pt 0.0702 3.6258 12.5059 92 Pt 3.7390 0.0724 11.7754 93 Pt 0.9460 -0.3804 14.1640 94 Pt 3.5709 0.1435 14.6401 95 Pt 4.4636 6.1489 11.4599 96 Pt 4.0117 3.2561 11.6332 97 Pt 1.8522 1.8594 12.0457 98 Pt 1.6485 4.5427 15.4601 99 Pt 3.1552 2.6787 14.5677 100 Pt 2.2991 4.9589 12.9148 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | | | Pt |PPt | | | Pt Pt O O Ti O | | Pt Ti| Ti | | Pt Pt O O Pt O | | Ti | O Ti O Pt | | OOi PtTi 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:48:26 -581.75175 11 15 iter: 2 10:48:52 -1.6 -565.14759 11 15 iter: 3 10:49:13 -1.9 -563.44679 3 3 iter: 4 10:49:34 -2.1 -562.68827 3 3 iter: 5 10:49:55 -2.1 -562.22933 3 3 iter: 6 10:50:16 -2.2 -561.78293 3 3 iter: 7 10:50:38 -2.3 -561.66972 3 3 iter: 8 10:50:59 -2.3 -561.54359 2 3 iter: 9 10:51:20 -2.5 -561.43516 3 3 iter: 10 10:51:41 -2.6 -561.33525 3 3 iter: 11 10:52:02 -2.8 -561.31235 2 3 iter: 12 10:52:23 -2.9 -561.30871 3 2 iter: 13 10:52:44 -3.0 -561.30454 2 2 iter: 14 10:53:05 -3.1 -561.31780 3 3 iter: 15 10:53:25 -3.2 -561.30487 2 2 iter: 16 10:53:46 -3.3 -561.30663 2 2 iter: 17 10:54:07 -3.4 -561.30849 2 2 iter: 18 10:54:27 -3.5 -561.30834 2 2 iter: 19 10:54:48 -3.7 -561.31010 2 2 iter: 20 10:55:09 -3.9 -561.31192 2 2 iter: 21 10:55:29 -4.0 -561.31038 2 1 iter: 22 10:55:50 -4.1 -561.31067 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -162.51620 Potential: +111.00536 External: +0.00000 XC: -523.45688 Entropy (-ST): -2.04177 Local: +14.67792 ------------------------- Free Energy: -562.33156 Zero Kelvin: -561.31067 Fermi Level: -4.43104 Total Charge: 0.000000 electrons Dipole Moment: [-70.68075395 -56.33958082 1.19178683] Forces in eV/Ang: 0 Ti 0.08133 0.33509 0.80267 1 Ti -0.01289 0.61336 -4.21842 2 O 0.00547 -0.07958 -1.18064 3 O -0.03967 -0.06160 3.68960 4 O -0.36533 -0.01356 -0.70605 5 O 0.38358 -0.01417 -0.67461 6 Ti -0.06119 -0.05173 -1.06846 7 Ti -0.20136 1.58167 4.39495 8 O 0.00727 0.06877 -1.62513 9 O -1.81669 -0.62659 1.43252 10 O 2.40747 -0.60382 1.44869 11 Ti -0.69970 0.46443 -0.85071 12 Ti 0.00014 -0.00384 -4.45699 13 O 0.00886 -0.00097 -1.02847 14 O 0.02096 -0.03297 4.07264 15 O -0.49529 -0.00052 -0.65053 16 O 0.48724 0.01172 -0.70749 17 Ti 0.07610 -0.04999 -1.14477 18 Ti 0.31339 0.30704 3.33561 19 O -0.05471 -0.30040 -1.78599 20 O -2.88614 -0.76894 1.54243 21 O 2.78514 -0.04977 2.17570 22 Ti -0.39720 -0.06775 1.37378 23 Ti -0.00898 -0.20576 -4.01795 24 O -0.00156 0.13147 -1.13913 25 O -0.01947 0.11712 4.06335 26 O -0.33205 0.00211 -0.72543 27 O 0.33037 0.03650 -0.68449 28 Ti -0.05867 0.01573 -0.85474 29 Ti 0.05442 -0.27230 4.99371 30 O -0.02416 0.31242 -1.32126 31 O -1.15982 0.03314 0.41419 32 O 2.05891 -0.04975 -0.29286 33 Ti -0.71813 -0.06269 -0.46786 34 Ti -0.00033 0.04905 -4.41046 35 O 0.00137 -0.01837 -1.04430 36 O 0.04162 0.00040 3.98104 37 O -0.48857 0.00896 -0.66418 38 O 0.46618 0.01708 -0.71541 39 Ti 0.07290 -0.01148 -1.24858 40 Ti 0.41434 0.88255 3.78778 41 O -0.02100 0.03119 -1.89556 42 O -1.64017 -0.92088 -1.04694 43 O 2.42700 -0.30894 1.75481 44 Ti 0.15053 -0.94421 -0.65407 45 Ti -0.00674 -0.37258 -4.33310 46 O 0.00082 0.09453 -1.05617 47 O -0.00061 0.10298 4.11774 48 O -0.37472 -0.00417 -0.72440 49 O 0.38644 -0.01220 -0.66067 50 Ti -0.00972 0.03567 -1.05806 51 Ti -0.38284 0.10433 3.69002 52 O 0.11524 0.10626 -1.52281 53 O -0.75373 -0.61828 -0.48693 54 O 2.58498 0.36155 0.80415 55 Ti -0.37166 -0.65647 -0.36458 56 Ti -0.00981 0.03911 -4.36518 57 O 0.01615 0.00444 -1.04811 58 O -0.04367 0.02831 4.03439 59 O -0.47697 -0.01022 -0.66506 60 O 0.46280 0.00292 -0.71919 61 Ti 0.02603 0.04352 -1.18480 62 Ti 0.55142 -1.30724 4.20408 63 O -0.04990 0.27890 -1.89657 64 O -1.92679 1.42568 0.18891 65 O 2.42318 0.35328 1.82180 66 Ti 0.28838 0.50837 -1.36423 67 Ti -0.01183 -0.03661 -4.55639 68 O 0.00081 -0.13267 -1.03337 69 O -0.01215 -0.10058 4.26213 70 O -0.41585 -0.00261 -0.69403 71 O 0.43387 -0.01005 -0.65046 72 Ti -0.02912 0.00094 -0.91418 73 Ti -0.64283 -0.58456 3.33333 74 O 0.03689 -0.24484 -1.46819 75 O -1.44831 1.28897 0.39878 76 O 2.57465 0.25350 1.80448 77 Ti -0.27493 0.11336 -1.22127 78 Ti 0.00887 -0.09171 -4.40726 79 O -0.00282 0.01945 -1.02451 80 O 0.04333 0.00449 4.08867 81 O -0.48383 0.00037 -0.65223 82 O 0.47121 -0.01572 -0.72033 83 Ti 0.04020 0.01630 -1.34814 84 Ti 0.00174 -0.17597 3.11400 85 O -0.03325 -0.05113 -2.23571 86 O -2.73827 0.06427 2.24369 87 O 2.76272 0.06653 2.23706 88 Pt 0.35346 0.31241 0.98529 89 Pt -1.23754 0.39342 0.91193 90 Pt -0.49081 0.07070 -0.26378 91 Pt -0.55861 0.32171 -0.30068 92 Pt -0.47757 -0.52380 -0.22135 93 Pt 0.43208 1.09447 -0.78033 94 Pt -0.63630 0.08681 -1.05811 95 Pt -2.09746 -0.26634 1.14715 96 Pt -0.31464 -0.09504 0.37454 97 Pt 0.30937 -1.06396 0.51425 98 Pt -0.50902 0.12805 -0.50454 99 Pt 0.56342 -0.62129 -0.77151 100 Pt 0.90851 -0.11564 -0.03187 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.6081 0.4392 12.1321 89 Pt -2.2719 2.8375 11.5903 90 Pt 0.6817 2.1356 14.6295 91 Pt 0.0878 3.6765 12.5552 92 Pt 3.6898 0.0988 11.7379 93 Pt 1.0444 -0.3416 14.1981 94 Pt 3.5762 0.1226 14.5571 95 Pt 4.2935 6.1100 11.4424 96 Pt 3.9759 3.1517 11.6530 97 Pt 1.8048 1.7965 12.2457 98 Pt 1.6713 4.5002 15.4941 99 Pt 3.2023 2.6071 14.6652 100 Pt 2.3827 4.8918 12.9628 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | | | | Pt | | | | | Pt | Pt | | | Pt Ti O O Ti O | | Pt Ti| Pt Ti | | PtO Pti O O Pt O | | Ti | O Ti O Pt | | OOi PtTi 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:56:51 -564.05625 3 6 iter: 2 10:57:14 -1.9 -569.18807 4 7 iter: 3 10:57:36 -1.8 -562.81413 4 6 iter: 4 10:57:58 -2.2 -561.80962 3 4 iter: 5 10:58:19 -2.5 -561.86917 3 2 iter: 6 10:58:40 -2.5 -561.73450 2 3 iter: 7 10:59:00 -2.7 -561.70327 2 2 iter: 8 10:59:21 -2.8 -561.73488 3 3 iter: 9 10:59:43 -2.8 -561.69539 2 3 iter: 10 11:00:04 -2.9 -561.66206 2 3 iter: 11 11:00:25 -3.1 -561.67393 2 2 iter: 12 11:00:45 -3.3 -561.67628 2 2 iter: 13 11:01:06 -3.4 -561.67083 2 2 iter: 14 11:01:27 -3.5 -561.67206 2 2 iter: 15 11:01:48 -3.6 -561.67242 2 2 iter: 16 11:02:08 -3.8 -561.67042 2 2 iter: 17 11:02:29 -4.0 -561.67289 2 2 iter: 18 11:02:50 -4.1 -561.67366 2 1 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.90412 Potential: +101.73682 External: +0.00000 XC: -524.14088 Entropy (-ST): -2.07560 Local: +14.67232 ------------------------- Free Energy: -562.71146 Zero Kelvin: -561.67366 Fermi Level: -4.41969 Total Charge: 0.000000 electrons Dipole Moment: [-72.66442457 -60.86188013 1.22499421] Forces in eV/Ang: 0 Ti 0.01267 0.59387 1.10716 1 Ti -0.01845 0.57118 -4.23691 2 O 0.00532 -0.07335 -1.17205 3 O -0.02844 -0.08397 3.72129 4 O -0.36765 -0.01603 -0.71120 5 O 0.39221 -0.01429 -0.67183 6 Ti -0.05333 -0.05162 -1.06085 7 Ti -0.24509 1.56124 4.17041 8 O 0.03663 0.05728 -1.64241 9 O -1.86197 -0.57323 1.48091 10 O 2.40665 -0.62740 1.43137 11 Ti -0.67334 0.44907 -0.88636 12 Ti 0.00246 0.00840 -4.45336 13 O 0.00794 -0.00166 -1.02736 14 O 0.02497 -0.03147 4.06693 15 O -0.49820 -0.00389 -0.65055 16 O 0.48801 0.01273 -0.71672 17 Ti 0.06977 -0.04404 -1.15737 18 Ti 0.30743 0.35068 3.35403 19 O -0.07009 -0.30616 -1.85400 20 O -2.89488 -0.76653 1.51426 21 O 2.78631 -0.06302 2.17889 22 Ti -0.41832 -0.18917 1.39565 23 Ti -0.01427 -0.19114 -4.04802 24 O 0.00108 0.11798 -1.13268 25 O -0.02426 0.10803 4.06655 26 O -0.33637 0.00400 -0.72681 27 O 0.34165 0.03078 -0.68097 28 Ti -0.05555 0.00961 -0.82094 29 Ti -0.24148 -0.22623 4.66940 30 O -0.00174 0.35311 -1.33128 31 O -1.10559 0.00518 0.41820 32 O 2.15320 0.06127 0.10203 33 Ti -0.72353 -0.05664 -0.51250 34 Ti 0.00205 0.03756 -4.40999 35 O 0.00188 -0.01156 -1.04169 36 O 0.03976 0.00432 3.98547 37 O -0.49165 0.00731 -0.66087 38 O 0.46741 0.01194 -0.71944 39 Ti 0.07360 -0.00917 -1.25337 40 Ti 0.69756 1.02003 4.20197 41 O -0.01163 0.02861 -1.94528 42 O -1.74697 -0.91394 -0.85341 43 O 2.45583 -0.27455 1.82142 44 Ti 0.14770 -0.91100 -0.66838 45 Ti -0.01114 -0.34179 -4.33506 46 O 0.00063 0.08706 -1.05569 47 O 0.00197 0.09214 4.10189 48 O -0.37565 0.00280 -0.72853 49 O 0.39351 -0.01035 -0.65906 50 Ti -0.01484 0.04073 -1.03843 51 Ti -0.37008 -0.22912 3.80872 52 O 0.11587 0.08348 -1.55304 53 O -0.78786 -0.50277 -0.26180 54 O 2.58987 0.32685 0.87869 55 Ti -0.47664 -0.60296 -0.50809 56 Ti -0.00507 0.01435 -4.38209 57 O 0.01314 0.00477 -1.03969 58 O -0.02367 0.02707 4.04041 59 O -0.48550 -0.00727 -0.66092 60 O 0.46609 0.00462 -0.72403 61 Ti 0.02690 0.04018 -1.18771 62 Ti 0.66259 -1.38733 4.44982 63 O -0.05768 0.28519 -1.95746 64 O -1.93302 1.43967 0.19524 65 O 2.45034 0.31667 1.87060 66 Ti 0.32025 0.48329 -1.34016 67 Ti -0.01475 -0.03894 -4.54070 68 O 0.00292 -0.12331 -1.03344 69 O -0.01591 -0.09197 4.25136 70 O -0.41689 -0.00208 -0.70311 71 O 0.43732 -0.00791 -0.65192 72 Ti -0.03129 0.00197 -0.86861 73 Ti -0.80807 -0.43810 2.90374 74 O 0.04352 -0.23788 -1.32234 75 O -1.49249 1.03356 0.66764 76 O 2.52575 0.26752 1.78367 77 Ti -0.26540 0.10407 -1.25956 78 Ti 0.00960 -0.06528 -4.42384 79 O -0.00096 0.01095 -1.02032 80 O 0.03942 -0.00071 4.09635 81 O -0.48927 0.00106 -0.65190 82 O 0.47544 -0.01704 -0.72447 83 Ti 0.03851 0.01573 -1.34397 84 Ti 0.00981 -0.16027 3.11463 85 O -0.03216 -0.06674 -2.23205 86 O -2.73768 0.05765 2.24164 87 O 2.78802 0.08386 2.24417 88 Pt 0.52045 0.55819 0.38240 89 Pt -1.36453 0.04833 0.19416 90 Pt -0.40517 0.42352 0.78121 91 Pt -0.56045 0.49880 -0.65267 92 Pt -0.17700 -0.86590 -0.01951 93 Pt -0.18984 0.26150 -0.87139 94 Pt 0.06989 -0.38722 -0.67597 95 Pt -1.54128 -0.11927 1.26228 96 Pt -0.42549 -0.06530 0.00781 97 Pt 0.11126 -0.90786 -0.72950 98 Pt -0.45647 0.10907 -0.59834 99 Pt 0.11384 0.01044 -0.50617 100 Pt 0.67830 0.01249 0.13176 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.6959 0.5023 12.0272 89 Pt -2.6318 2.9199 11.6307 90 Pt 0.6545 2.2277 14.5305 91 Pt -0.0372 3.6960 12.3607 92 Pt 3.7714 -0.0065 11.6820 93 Pt 1.0043 -0.2743 13.9132 94 Pt 3.5020 0.0021 14.3480 95 Pt 4.1488 6.1836 11.5031 96 Pt 3.9750 3.1476 11.6772 97 Pt 1.7517 1.7006 12.1393 98 Pt 1.5504 4.5450 15.3340 99 Pt 3.1966 2.6270 14.4358 100 Pt 2.4008 4.9005 12.9231 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | | | | Pt Pt | | | | | Pt | Pt | | | O Pt O O Ti O | | Ti|Pt Ti Pt | | PtO Pti O O Pti O | | Ti | O Ti O Pt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:03:55 -583.61606 11 16 iter: 2 11:04:22 -1.5 -569.38091 12 17 iter: 3 11:04:44 -1.7 -568.51565 3 5 iter: 4 11:05:06 -1.8 -565.36330 3 5 iter: 5 11:05:27 -2.0 -564.24209 3 3 iter: 6 11:05:48 -2.0 -563.47132 3 3 iter: 7 11:06:09 -2.3 -563.51258 3 3 iter: 8 11:06:31 -2.3 -563.22731 3 3 iter: 9 11:06:52 -2.4 -563.08119 3 3 iter: 10 11:07:13 -2.5 -563.06304 2 3 iter: 11 11:07:34 -2.6 -562.96809 3 3 iter: 12 11:07:55 -2.8 -562.94915 2 2 iter: 13 11:08:16 -2.9 -562.94021 2 2 iter: 14 11:08:36 -3.0 -562.93758 3 2 iter: 15 11:08:57 -3.1 -562.94495 3 3 iter: 16 11:09:18 -3.2 -562.93602 3 2 iter: 17 11:09:39 -3.4 -562.94232 2 2 iter: 18 11:10:00 -3.5 -562.94186 2 2 iter: 19 11:10:21 -3.5 -562.94536 2 2 iter: 20 11:10:41 -3.6 -562.94488 2 2 iter: 21 11:11:02 -3.9 -562.94536 2 2 iter: 22 11:11:23 -4.0 -562.94550 2 1 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -163.31642 Potential: +109.73062 External: +0.00000 XC: -523.07525 Entropy (-ST): -2.10624 Local: +14.76868 ------------------------- Free Energy: -563.99862 Zero Kelvin: -562.94550 Fermi Level: -4.41887 Total Charge: 0.000000 electrons Dipole Moment: [-66.98729717 -46.27826427 1.2321814 ] Forces in eV/Ang: 0 Ti 0.10579 0.19230 0.86854 1 Ti -0.01717 0.58726 -4.23392 2 O 0.00832 -0.08487 -1.17821 3 O -0.06240 -0.06449 3.75761 4 O -0.36648 -0.01215 -0.71925 5 O 0.38524 -0.00877 -0.67001 6 Ti -0.05365 -0.05495 -1.03884 7 Ti -0.30685 1.55690 3.93182 8 O 0.02437 0.04169 -1.61118 9 O -1.64818 -0.75465 1.25574 10 O 2.35911 -0.54388 1.44739 11 Ti -0.74005 0.44171 -0.72812 12 Ti 0.00207 0.01166 -4.44047 13 O 0.00840 -0.00141 -1.03133 14 O 0.01956 -0.02512 4.04332 15 O -0.48977 0.00095 -0.64987 16 O 0.48242 0.01699 -0.72557 17 Ti 0.07321 -0.05089 -1.16376 18 Ti 0.33910 0.41032 3.46293 19 O -0.06864 -0.20140 -1.82680 20 O -2.84602 -0.84679 1.40764 21 O 2.78638 -0.08772 2.16707 22 Ti -0.18637 -0.05710 1.23449 23 Ti -0.01291 -0.16924 -4.02356 24 O -0.00036 0.12451 -1.14719 25 O -0.02084 0.11711 4.04346 26 O -0.33288 -0.00191 -0.72557 27 O 0.33189 0.02985 -0.68095 28 Ti -0.05191 0.01423 -0.83154 29 Ti -0.07174 -0.18563 4.84408 30 O -0.01129 0.34150 -1.33638 31 O -1.10240 0.10145 0.37267 32 O 2.20474 0.04340 -0.00051 33 Ti -0.69751 -0.06083 -0.46212 34 Ti -0.00007 0.03157 -4.39910 35 O 0.00055 -0.00687 -1.04512 36 O 0.03712 0.00199 3.97250 37 O -0.48291 0.01259 -0.66133 38 O 0.46480 0.00979 -0.72132 39 Ti 0.07011 -0.00843 -1.25773 40 Ti 0.61171 0.94061 4.28596 41 O -0.01542 0.00255 -1.92711 42 O -1.99441 -0.24903 -0.31086 43 O 2.37956 -0.32538 1.70477 44 Ti 0.24126 -0.85142 -0.61308 45 Ti -0.01034 -0.38986 -4.32631 46 O 0.00098 0.09983 -1.05881 47 O -0.00307 0.09262 4.12964 48 O -0.36799 0.00209 -0.72940 49 O 0.38512 -0.00473 -0.66329 50 Ti -0.01169 0.04652 -1.00945 51 Ti -0.28664 -0.23767 4.10088 52 O 0.14063 0.10932 -1.53092 53 O -0.92500 -0.18550 0.04345 54 O 2.60177 0.33716 0.72596 55 Ti -0.49170 -0.64984 -0.59130 56 Ti -0.00712 -0.00374 -4.38535 57 O 0.01272 0.00195 -1.03660 58 O -0.00810 0.03290 4.02941 59 O -0.47668 -0.00762 -0.66262 60 O 0.46375 0.00384 -0.72752 61 Ti 0.02842 0.04607 -1.17432 62 Ti 0.51672 -1.33090 4.26708 63 O -0.06084 0.24180 -1.85705 64 O -2.11369 1.11848 0.32474 65 O 2.32719 0.39621 1.72228 66 Ti 0.30016 0.48455 -1.33734 67 Ti -0.01425 -0.03420 -4.54848 68 O -0.00041 -0.12568 -1.03430 69 O -0.00972 -0.09531 4.25551 70 O -0.41778 0.00033 -0.71036 71 O 0.43369 -0.01525 -0.65320 72 Ti -0.02856 -0.00772 -0.79984 73 Ti -0.86799 -0.42705 2.59833 74 O 0.08779 -0.26577 -1.22693 75 O -1.55093 0.83301 0.89770 76 O 2.43177 0.24764 1.73987 77 Ti -0.34407 0.18154 -1.22910 78 Ti 0.00583 -0.04305 -4.42673 79 O -0.00120 0.00859 -1.02063 80 O 0.04565 -0.00896 4.07827 81 O -0.48194 -0.00732 -0.65676 82 O 0.47707 -0.01746 -0.73792 83 Ti 0.03464 0.01477 -1.33166 84 Ti -0.01187 -0.11643 3.14667 85 O -0.02876 -0.09485 -2.26003 86 O -2.72985 0.06241 2.23355 87 O 2.81885 0.08343 2.22414 88 Pt -0.13361 0.38447 0.24390 89 Pt -0.61948 0.12442 0.03073 90 Pt -0.48362 -0.04279 0.36708 91 Pt -0.06163 -0.24094 -0.65505 92 Pt -0.74456 -0.23122 -0.27887 93 Pt -0.62812 0.23578 -0.35182 94 Pt 0.40413 0.55245 -0.11357 95 Pt -0.81539 -0.12297 0.55635 96 Pt -0.55105 -0.44525 -0.33888 97 Pt 0.77346 -0.15609 -0.69302 98 Pt -0.13617 -0.08711 -0.14964 99 Pt 0.11651 -0.57305 -0.16693 100 Pt -0.35018 -0.15064 0.00033 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.8783 0.6270 11.8195 89 Pt -3.1242 3.0762 11.6332 90 Pt 0.5819 2.2819 14.3953 91 Pt -0.1779 3.6181 12.0255 92 Pt 3.6700 -0.0684 11.6184 93 Pt 0.7689 -0.1791 13.5187 94 Pt 3.4015 -0.0324 14.1908 95 Pt 4.0102 6.1865 11.5272 96 Pt 3.8774 3.0808 11.6573 97 Pt 1.7103 1.6098 11.9661 98 Pt 1.4148 4.5499 15.1739 99 Pt 3.1975 2.5965 14.2122 100 Pt 2.2712 4.9190 12.8331 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt | | | | | Pt Pt | | | | | Pt | Pt | | |Pt Pti O O Ti O | | Ti| Ti Pt | | O Pti O O PtTi O | | TPt| O Ti OPt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:12:25 -576.66329 5 8 iter: 2 11:12:48 -1.7 -567.57403 4 7 iter: 3 11:13:09 -1.9 -565.79633 3 3 iter: 4 11:13:32 -2.1 -565.63787 4 6 iter: 5 11:13:54 -1.8 -563.95383 3 5 iter: 6 11:14:15 -2.2 -563.71400 3 3 iter: 7 11:14:36 -2.3 -563.67084 2 3 iter: 8 11:14:58 -2.4 -563.49137 3 3 iter: 9 11:15:19 -2.5 -563.44380 3 3 iter: 10 11:15:40 -2.6 -563.36686 3 3 iter: 11 11:16:01 -2.8 -563.35107 2 2 iter: 12 11:16:22 -2.9 -563.36176 3 2 iter: 13 11:16:43 -3.0 -563.35165 2 2 iter: 14 11:17:04 -3.1 -563.34189 2 3 iter: 15 11:17:25 -3.2 -563.35214 2 2 iter: 16 11:17:46 -3.4 -563.34427 2 2 iter: 17 11:18:06 -3.5 -563.34758 2 2 iter: 18 11:18:27 -3.7 -563.35131 2 2 iter: 19 11:18:48 -3.9 -563.35058 2 2 iter: 20 11:19:09 -4.0 -563.35042 2 1 iter: 21 11:19:29 -4.1 -563.34904 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -125.62135 Potential: +75.33274 External: +0.00000 XC: -526.87979 Entropy (-ST): -1.97407 Local: +14.80639 ------------------------- Free Energy: -564.33608 Zero Kelvin: -563.34904 Fermi Level: -4.42398 Total Charge: 0.000000 electrons Dipole Moment: [-69.2328326 -40.71655224 1.2416652 ] Forces in eV/Ang: 0 Ti 0.53288 -0.61386 0.26857 1 Ti -0.01673 0.64947 -4.22282 2 O 0.01153 -0.12764 -1.18763 3 O -0.12514 -0.03242 3.80138 4 O -0.35176 -0.00510 -0.73286 5 O 0.36452 -0.00959 -0.66205 6 Ti -0.07139 -0.06679 -0.96177 7 Ti -0.42800 1.41706 3.35085 8 O 0.02746 0.00702 -1.53074 9 O -1.59560 -0.75437 1.25480 10 O 2.15911 -0.51594 1.41181 11 Ti -0.69081 0.45408 -0.76733 12 Ti -0.00506 0.00308 -4.44019 13 O 0.00778 0.00014 -1.03063 14 O 0.02248 -0.02797 4.04733 15 O -0.48953 0.00843 -0.64929 16 O 0.49423 0.02382 -0.73976 17 Ti 0.08341 -0.05355 -1.18426 18 Ti 0.41417 0.56587 3.65959 19 O -0.07089 -0.04675 -1.81423 20 O -2.70447 -0.98033 1.25556 21 O 2.76633 -0.09362 2.14557 22 Ti 0.17504 0.13088 0.50077 23 Ti -0.00655 -0.05006 -3.90714 24 O -0.00309 0.13595 -1.19115 25 O -0.05761 0.13447 3.93037 26 O -0.30222 -0.00816 -0.73815 27 O 0.29568 0.02672 -0.68376 28 Ti -0.07445 0.02293 -0.77131 29 Ti 0.24504 -0.09485 4.13509 30 O -0.01445 0.30829 -1.33348 31 O -1.13289 0.04004 0.42648 32 O 2.20493 -0.04151 -0.35923 33 Ti -0.59982 0.01481 -0.46194 34 Ti 0.00142 0.03518 -4.39759 35 O -0.00130 -0.00810 -1.04746 36 O 0.03499 -0.00365 3.96544 37 O -0.48180 0.01848 -0.66129 38 O 0.47443 0.00485 -0.73145 39 Ti 0.07907 -0.00206 -1.24793 40 Ti 0.40506 0.61286 4.41144 41 O -0.00270 0.03099 -1.88948 42 O -2.85297 0.32420 -0.22265 43 O 2.23197 -0.43020 1.52413 44 Ti 0.43254 -0.82992 -0.55336 45 Ti -0.01201 -0.55105 -4.24188 46 O 0.00080 0.14370 -1.06649 47 O -0.01216 0.11383 4.15123 48 O -0.33471 0.00744 -0.74338 49 O 0.35791 0.01069 -0.67073 50 Ti -0.03165 0.05536 -0.95624 51 Ti -0.41513 -0.28707 4.02272 52 O 0.16065 0.16728 -1.50688 53 O -0.99257 -0.08038 0.26480 54 O 2.67082 0.47386 0.44060 55 Ti -0.44149 -0.68975 -0.67341 56 Ti -0.00634 -0.00131 -4.37829 57 O 0.01184 -0.00149 -1.03559 58 O -0.00594 0.03866 4.00586 59 O -0.47920 -0.01205 -0.66400 60 O 0.47239 0.00177 -0.73570 61 Ti 0.04247 0.04863 -1.15494 62 Ti 0.24927 -0.99018 3.58681 63 O -0.05078 0.17482 -1.72477 64 O -2.52673 0.98185 0.37405 65 O 2.03124 0.52092 1.43045 66 Ti 0.29178 0.53406 -1.35856 67 Ti -0.01463 -0.05912 -4.56081 68 O -0.00279 -0.13020 -1.03627 69 O -0.00799 -0.10459 4.25713 70 O -0.40279 -0.00070 -0.72484 71 O 0.41685 -0.01632 -0.65463 72 Ti -0.03870 -0.01886 -0.69791 73 Ti -0.82017 -0.49969 2.30032 74 O 0.11283 -0.29199 -1.12896 75 O -1.57059 0.77732 1.04244 76 O 2.31958 0.23609 1.69321 77 Ti -0.40051 0.14470 -1.23350 78 Ti 0.00093 -0.04062 -4.41726 79 O 0.00008 0.01103 -1.01825 80 O 0.04949 -0.00784 4.07032 81 O -0.48409 -0.01704 -0.66306 82 O 0.48722 -0.01624 -0.75458 83 Ti 0.04298 0.00976 -1.31130 84 Ti -0.02565 -0.05736 3.18504 85 O -0.02997 -0.12990 -2.30141 86 O -2.73006 0.06015 2.22768 87 O 2.82978 0.09906 2.21371 88 Pt -1.47212 0.42710 0.01959 89 Pt 0.58018 -0.11042 0.02839 90 Pt -0.19442 -0.19891 -0.43158 91 Pt -0.30022 -0.18730 0.90280 92 Pt 0.15249 -0.56528 -0.20318 93 Pt 0.39812 -0.67044 1.36508 94 Pt -0.35632 0.35427 0.29202 95 Pt -0.20696 0.16448 0.16241 96 Pt -0.05254 0.17414 -0.68522 97 Pt 0.56098 0.88908 -0.01892 98 Pt 0.00276 0.03544 0.37229 99 Pt -0.57583 -0.48902 0.31455 100 Pt -0.69018 -0.56355 -0.09257 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.8051 0.5770 11.9028 89 Pt -2.9266 3.0135 11.6322 90 Pt 0.6110 2.2602 14.4495 91 Pt -0.1214 3.6494 12.1600 92 Pt 3.7106 -0.0436 11.6439 93 Pt 0.8633 -0.2173 13.6769 94 Pt 3.4418 -0.0186 14.2539 95 Pt 4.0658 6.1853 11.5176 96 Pt 3.9165 3.1076 11.6652 97 Pt 1.7269 1.6462 12.0355 98 Pt 1.4692 4.5480 15.2381 99 Pt 3.1971 2.6087 14.3019 100 Pt 2.3232 4.9116 12.8692 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt | | | | | Pt Pt | | | | | Pt | Pt | | | O Pti O O Ti O | | Ti| Ti Pt | | PtO Pti O O Pti O | | Ti | O Ti OPt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:20:32 -563.95324 4 6 iter: 2 11:20:53 -2.4 -563.52926 3 3 iter: 3 11:21:14 -2.5 -563.57005 3 2 iter: 4 11:21:35 -2.6 -563.48604 3 2 iter: 5 11:21:56 -2.7 -563.47697 3 2 iter: 6 11:22:17 -2.8 -563.47214 3 3 iter: 7 11:22:39 -2.9 -563.47202 3 3 iter: 8 11:23:00 -3.0 -563.46217 3 3 iter: 9 11:23:21 -3.2 -563.46199 2 2 iter: 10 11:23:42 -3.4 -563.46577 2 2 iter: 11 11:24:03 -3.5 -563.46156 2 2 iter: 12 11:24:24 -3.6 -563.46812 2 2 iter: 13 11:24:45 -3.7 -563.46653 2 2 iter: 14 11:25:05 -3.8 -563.46583 2 2 iter: 15 11:25:26 -3.9 -563.46602 2 2 iter: 16 11:25:47 -4.1 -563.46701 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -146.54564 Potential: +94.16025 External: +0.00000 XC: -524.78057 Entropy (-ST): -2.04043 Local: +14.71917 ------------------------- Free Energy: -564.48723 Zero Kelvin: -563.46701 Fermi Level: -4.42320 Total Charge: 0.000000 electrons Dipole Moment: [-67.81255138 -42.81085343 1.233357 ] Forces in eV/Ang: 0 Ti 0.33847 -0.26908 0.55061 1 Ti -0.01727 0.62685 -4.22560 2 O 0.01057 -0.10758 -1.18527 3 O -0.10338 -0.04345 3.77166 4 O -0.35816 -0.00810 -0.72765 5 O 0.37370 -0.00895 -0.66562 6 Ti -0.06361 -0.06305 -0.99462 7 Ti -0.38043 1.48757 3.61326 8 O 0.02690 0.02357 -1.55932 9 O -1.61675 -0.75342 1.25585 10 O 2.24826 -0.52335 1.43194 11 Ti -0.71142 0.44324 -0.74268 12 Ti -0.00208 0.00548 -4.44151 13 O 0.00800 0.00017 -1.03079 14 O 0.02110 -0.02571 4.04383 15 O -0.48975 0.00618 -0.64933 16 O 0.48961 0.02124 -0.73402 17 Ti 0.07880 -0.05416 -1.17429 18 Ti 0.38506 0.50533 3.59091 19 O -0.07618 -0.09764 -1.81708 20 O -2.76496 -0.93575 1.30667 21 O 2.77255 -0.09171 2.15216 22 Ti 0.02784 0.06466 0.91198 23 Ti -0.00997 -0.11244 -3.96039 24 O -0.00162 0.13313 -1.17187 25 O -0.04258 0.12906 3.97884 26 O -0.31629 -0.00503 -0.73281 27 O 0.31250 0.02925 -0.68207 28 Ti -0.06412 0.01940 -0.79572 29 Ti 0.08790 -0.13304 4.44971 30 O -0.01372 0.32317 -1.32743 31 O -1.12063 0.06642 0.40632 32 O 2.20318 0.00810 -0.20469 33 Ti -0.64839 -0.01807 -0.47071 34 Ti 0.00132 0.03197 -4.40142 35 O -0.00061 -0.00714 -1.04596 36 O 0.03593 -0.00066 3.96893 37 O -0.48331 0.01660 -0.66061 38 O 0.47085 0.00734 -0.72761 39 Ti 0.07437 -0.00469 -1.25602 40 Ti 0.49900 0.72703 4.32128 41 O -0.00753 0.00461 -1.89954 42 O -2.47546 0.12987 -0.14377 43 O 2.29765 -0.37874 1.60307 44 Ti 0.34825 -0.82968 -0.57359 45 Ti -0.01198 -0.47975 -4.28621 46 O 0.00104 0.12297 -1.06306 47 O -0.00784 0.10349 4.14408 48 O -0.35020 0.00539 -0.73756 49 O 0.37138 0.00458 -0.66798 50 Ti -0.02242 0.05264 -0.97833 51 Ti -0.36430 -0.26432 4.05119 52 O 0.15230 0.14337 -1.51292 53 O -0.96844 -0.12387 0.18308 54 O 2.64152 0.40577 0.55509 55 Ti -0.46538 -0.66326 -0.63977 56 Ti -0.00614 -0.00181 -4.38410 57 O 0.01213 -0.00079 -1.03545 58 O -0.00605 0.03508 4.01410 59 O -0.47925 -0.01055 -0.66347 60 O 0.46921 0.00215 -0.73244 61 Ti 0.03643 0.04855 -1.15948 62 Ti 0.33781 -1.12963 3.85955 63 O -0.05493 0.20476 -1.77014 64 O -2.33751 1.00139 0.36302 65 O 2.16788 0.45765 1.56515 66 Ti 0.28722 0.51653 -1.34537 67 Ti -0.01527 -0.04369 -4.55795 68 O -0.00206 -0.13019 -1.03554 69 O -0.00734 -0.10211 4.25329 70 O -0.41021 -0.00061 -0.71883 71 O 0.42566 -0.01728 -0.65464 72 Ti -0.03420 -0.01410 -0.73944 73 Ti -0.84271 -0.46413 2.41936 74 O 0.10209 -0.28405 -1.16454 75 O -1.56112 0.79495 0.98817 76 O 2.36700 0.23801 1.71352 77 Ti -0.37758 0.15877 -1.22754 78 Ti 0.00351 -0.03954 -4.42174 79 O -0.00044 0.00976 -1.01910 80 O 0.04793 -0.00852 4.06940 81 O -0.48414 -0.01405 -0.66066 82 O 0.48334 -0.01724 -0.74779 83 Ti 0.03918 0.01226 -1.31718 84 Ti -0.02228 -0.07891 3.16854 85 O -0.02819 -0.11893 -2.28821 86 O -2.72738 0.06102 2.22769 87 O 2.82631 0.09239 2.21678 88 Pt -0.86095 0.40206 0.12542 89 Pt 0.18641 0.02065 0.04148 90 Pt -0.29030 -0.03904 -0.11067 91 Pt -0.28049 -0.25965 0.10538 92 Pt -0.19267 -0.45468 -0.20694 93 Pt 0.07699 -0.12945 0.43134 94 Pt -0.12706 0.42791 0.12266 95 Pt -0.44835 0.02913 0.31811 96 Pt -0.27056 -0.10693 -0.45876 97 Pt 0.61653 0.32419 -0.21000 98 Pt -0.06007 -0.06146 0.09757 99 Pt -0.31252 -0.50827 0.03213 100 Pt -0.59731 -0.39573 -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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.8359 0.7127 11.9744 89 Pt -2.9164 2.9881 11.6394 90 Pt 0.5676 2.2688 14.5234 91 Pt -0.1493 3.5962 12.1824 92 Pt 3.6308 -0.1478 11.6217 93 Pt 0.8477 -0.1972 13.7508 94 Pt 3.4426 0.0031 14.1875 95 Pt 3.9029 6.1724 11.5695 96 Pt 3.8823 3.0888 11.6029 97 Pt 1.7733 1.6515 11.9491 98 Pt 1.4156 4.5518 15.2576 99 Pt 3.1606 2.5487 14.2927 100 Pt 2.3054 4.8520 12.9079 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | | | | Pt Pt | | | | | Pt |PPt | | | O Pti O O Ti O | | Ti|Pt Ti Pt | | O Pti O O Pti O | | TPt| O Ti OPt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:26:50 -574.79239 4 9 iter: 2 11:27:13 -1.8 -567.25775 4 7 iter: 3 11:27:35 -1.9 -565.64576 3 4 iter: 4 11:27:57 -2.1 -565.29337 3 6 iter: 5 11:28:19 -1.9 -564.01619 2 4 iter: 6 11:28:40 -2.4 -563.87995 2 3 iter: 7 11:29:02 -2.4 -563.80480 3 3 iter: 8 11:29:23 -2.4 -563.70897 2 3 iter: 9 11:29:44 -2.6 -563.70162 3 3 iter: 10 11:30:05 -2.8 -563.66279 2 3 iter: 11 11:30:27 -2.9 -563.66353 3 3 iter: 12 11:30:47 -3.1 -563.67492 3 2 iter: 13 11:31:08 -3.1 -563.66681 2 2 iter: 14 11:31:29 -3.2 -563.66096 2 2 iter: 15 11:31:50 -3.3 -563.66065 3 2 iter: 16 11:32:11 -3.5 -563.66045 3 2 iter: 17 11:32:32 -3.7 -563.66268 2 2 iter: 18 11:32:52 -3.8 -563.66310 2 2 iter: 19 11:33:13 -3.9 -563.66281 2 2 iter: 20 11:33:34 -4.0 -563.66378 2 2 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -142.09444 Potential: +89.93468 External: +0.00000 XC: -525.30747 Entropy (-ST): -2.01343 Local: +14.81016 ------------------------- Free Energy: -564.67050 Zero Kelvin: -563.66378 Fermi Level: -4.42445 Total Charge: 0.000000 electrons Dipole Moment: [-68.30291313 -33.33140505 1.18975085] Forces in eV/Ang: 0 Ti 0.10454 -0.16867 0.88150 1 Ti -0.01717 0.53241 -4.27552 2 O 0.01047 -0.10729 -1.16420 3 O -0.09492 -0.03892 3.83721 4 O -0.38026 0.00283 -0.73606 5 O 0.39281 -0.00531 -0.66315 6 Ti -0.05146 -0.07169 -0.94846 7 Ti -0.45761 1.31451 3.03595 8 O 0.02860 0.03878 -1.45207 9 O -1.56497 -0.73881 1.25380 10 O 2.08129 -0.50969 1.39427 11 Ti -0.70519 0.41561 -0.80245 12 Ti -0.00458 0.00584 -4.43582 13 O 0.00723 0.00388 -1.02976 14 O 0.02845 -0.02046 4.04482 15 O -0.49051 0.00533 -0.64982 16 O 0.49478 0.03005 -0.74543 17 Ti 0.07041 -0.05255 -1.17418 18 Ti 0.32781 0.45893 3.55814 19 O -0.07642 -0.10165 -1.81992 20 O -2.72284 -0.75047 1.45479 21 O 2.78843 -0.09211 2.16608 22 Ti -0.05298 0.21384 0.87306 23 Ti -0.01755 -0.02784 -4.01694 24 O -0.00005 0.11065 -1.16797 25 O -0.03784 0.10653 3.97998 26 O -0.33314 -0.00638 -0.73464 27 O 0.33190 0.02512 -0.68031 28 Ti -0.05863 0.02260 -0.79222 29 Ti 0.31772 -0.23521 4.11620 30 O -0.01993 0.23254 -1.32681 31 O -1.19187 -0.02529 0.47951 32 O 2.06279 -0.06295 -0.31758 33 Ti -0.59669 -0.04460 -0.52368 34 Ti 0.00472 0.01906 -4.40358 35 O -0.00079 -0.00443 -1.04408 36 O 0.03076 0.00293 3.98356 37 O -0.48762 0.01676 -0.66086 38 O 0.47029 0.00341 -0.73288 39 Ti 0.07291 -0.00382 -1.25496 40 Ti 0.49665 0.74319 4.29602 41 O -0.00713 -0.00867 -1.89886 42 O -2.40291 0.08944 -0.21187 43 O 2.27178 -0.37471 1.60336 44 Ti 0.36052 -0.80745 -0.61502 45 Ti -0.01551 -0.45505 -4.27516 46 O 0.00021 0.12160 -1.06099 47 O -0.00786 0.10649 4.13108 48 O -0.35575 0.00765 -0.74228 49 O 0.37978 0.00362 -0.66959 50 Ti -0.02887 0.06433 -0.95139 51 Ti -0.46749 -0.06193 3.76218 52 O 0.14736 0.10136 -1.43363 53 O -1.02887 0.01696 0.35793 54 O 2.57046 0.37374 0.59455 55 Ti -0.48300 -0.54901 -0.75224 56 Ti 0.00134 -0.00015 -4.39530 57 O 0.00952 -0.00505 -1.03188 58 O 0.00390 0.02670 4.01544 59 O -0.48506 -0.01018 -0.66286 60 O 0.46676 -0.00607 -0.73256 61 Ti 0.03649 0.04638 -1.16315 62 Ti 0.36000 -1.16418 3.90850 63 O -0.05810 0.21351 -1.77364 64 O -2.31674 0.97488 0.40304 65 O 2.17407 0.42918 1.59889 66 Ti 0.36996 0.43218 -1.34337 67 Ti -0.01415 -0.06321 -4.54113 68 O -0.00224 -0.10403 -1.03350 69 O -0.01547 -0.08368 4.24024 70 O -0.41850 -0.00890 -0.73302 71 O 0.43371 -0.01616 -0.65450 72 Ti -0.03042 -0.02309 -0.65043 73 Ti -0.72164 -0.61061 2.35402 74 O 0.11912 -0.31325 -1.09081 75 O -1.66212 0.65727 1.19236 76 O 2.24532 0.26519 1.66713 77 Ti -0.44344 0.13782 -1.25579 78 Ti 0.00266 -0.02555 -4.42448 79 O 0.00041 0.00607 -1.01693 80 O 0.05158 -0.00982 4.06870 81 O -0.48751 -0.01375 -0.65981 82 O 0.48673 -0.01950 -0.76055 83 Ti 0.03405 0.01021 -1.32359 84 Ti -0.02024 -0.07732 3.16156 85 O -0.02581 -0.09853 -2.28466 86 O -2.73644 0.06439 2.22636 87 O 2.84295 0.08442 2.21957 88 Pt -0.31183 0.04998 0.05570 89 Pt 0.10898 0.02488 -0.00913 90 Pt -0.03708 -0.29796 -0.66144 91 Pt -0.04059 -0.35172 0.16377 92 Pt 0.18717 -0.25436 -0.22065 93 Pt -0.12196 0.36751 -0.11432 94 Pt -0.13197 -0.13702 0.52141 95 Pt 0.34770 0.54059 -0.44268 96 Pt 0.34815 0.30845 -0.01299 97 Pt -0.48896 -0.07749 0.74305 98 Pt 0.08679 0.00978 0.22694 99 Pt -0.60183 0.08310 -0.12303 100 Pt -1.25629 -0.83017 0.48721 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -0.9835 0.7636 11.8918 89 Pt -3.0375 3.0423 11.6412 90 Pt 0.5116 2.2425 14.4303 91 Pt -0.2406 3.5528 12.1190 92 Pt 3.6172 -0.1916 11.6264 93 Pt 0.7608 -0.1625 13.6626 94 Pt 3.3695 -0.0119 14.2091 95 Pt 3.8985 6.1621 11.5827 96 Pt 3.8362 3.0716 11.5917 97 Pt 1.7276 1.6229 11.9296 98 Pt 1.3858 4.5423 15.2459 99 Pt 3.1104 2.5231 14.2550 100 Pt 2.1578 4.8236 12.8916 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt | | | | | Pt Pt | | | | | Pt | Pt | | |Pt Pti O O Ti O | | Ti| Ti Pt | | O Pti O O PtTi O | | TPt| O Ti OPt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:34:37 -574.04767 4 9 iter: 2 11:35:01 -1.8 -567.03835 4 7 iter: 3 11:35:23 -1.9 -565.79441 3 4 iter: 4 11:35:46 -2.2 -565.15636 3 6 iter: 5 11:36:08 -2.0 -564.23719 3 4 iter: 6 11:36:30 -2.4 -564.09486 2 3 iter: 7 11:36:51 -2.4 -564.03547 3 3 iter: 8 11:37:13 -2.5 -563.96746 3 3 iter: 9 11:37:35 -2.7 -563.95535 3 3 iter: 10 11:37:56 -2.7 -563.93062 3 3 iter: 11 11:38:17 -2.9 -563.90923 3 2 iter: 12 11:38:39 -3.1 -563.91277 2 2 iter: 13 11:39:00 -3.1 -563.90431 3 2 iter: 14 11:39:21 -3.3 -563.90626 2 2 iter: 15 11:39:43 -3.3 -563.89881 3 2 iter: 16 11:40:04 -3.5 -563.90688 3 2 iter: 17 11:40:25 -3.6 -563.90368 2 2 iter: 18 11:40:47 -3.8 -563.90599 2 2 iter: 19 11:41:08 -3.9 -563.90716 2 2 iter: 20 11:41:29 -4.0 -563.90492 2 2 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -143.43573 Potential: +91.00470 External: +0.00000 XC: -525.28424 Entropy (-ST): -1.98398 Local: +14.80234 ------------------------- Free Energy: -564.89691 Zero Kelvin: -563.90492 Fermi Level: -4.42113 Total Charge: 0.000000 electrons Dipole Moment: [-70.35276057 -30.12827749 1.20210009] Forces in eV/Ang: 0 Ti 0.19989 -0.41114 0.85491 1 Ti -0.01766 0.51580 -4.29111 2 O 0.01059 -0.11562 -1.15860 3 O -0.11255 -0.02362 3.88056 4 O -0.38287 0.00582 -0.73614 5 O 0.39438 -0.00378 -0.66030 6 Ti -0.05028 -0.07386 -0.93528 7 Ti -0.46103 1.24770 2.94152 8 O 0.03016 0.02745 -1.41645 9 O -1.53407 -0.73150 1.22333 10 O 2.01071 -0.47411 1.37717 11 Ti -0.68826 0.39210 -0.80169 12 Ti -0.00504 -0.00125 -4.43498 13 O 0.00711 0.00513 -1.02980 14 O 0.02851 -0.01921 4.04472 15 O -0.48827 0.00766 -0.65010 16 O 0.49308 0.02939 -0.74684 17 Ti 0.06800 -0.05290 -1.18152 18 Ti 0.34679 0.54713 3.65173 19 O -0.07186 -0.06043 -1.80201 20 O -2.64305 -0.78105 1.40102 21 O 2.78295 -0.08840 2.15163 22 Ti 0.08131 0.36736 0.63905 23 Ti -0.01455 0.01879 -4.01854 24 O -0.00039 0.10584 -1.17463 25 O -0.05113 0.08777 3.98047 26 O -0.33232 -0.00643 -0.73634 27 O 0.33134 0.02267 -0.68090 28 Ti -0.05949 0.02369 -0.79332 29 Ti 0.43223 -0.29427 4.10951 30 O -0.02769 0.18748 -1.31973 31 O -1.22292 -0.04288 0.51061 32 O 2.09799 -0.10655 -0.30682 33 Ti -0.57005 -0.00003 -0.52856 34 Ti 0.00615 0.01993 -4.40626 35 O -0.00153 -0.00583 -1.04468 36 O 0.02917 -0.00054 3.98109 37 O -0.48512 0.01698 -0.66270 38 O 0.46887 0.00405 -0.73533 39 Ti 0.07050 0.00184 -1.23318 40 Ti 0.43236 0.58709 4.39694 41 O -0.00125 0.01378 -1.88904 42 O -2.66960 0.31372 -0.41166 43 O 2.24588 -0.39399 1.55501 44 Ti 0.39380 -0.78044 -0.60132 45 Ti -0.01847 -0.47789 -4.26217 46 O 0.00001 0.12739 -1.06179 47 O -0.00741 0.11161 4.13546 48 O -0.35199 0.00537 -0.74386 49 O 0.37968 0.00780 -0.67297 50 Ti -0.02788 0.06779 -0.94954 51 Ti -0.44562 -0.00722 3.79312 52 O 0.14802 0.12496 -1.44122 53 O -1.03617 -0.01480 0.37107 54 O 2.52369 0.35725 0.58314 55 Ti -0.50192 -0.53773 -0.71973 56 Ti 0.00352 0.00640 -4.39349 57 O 0.00955 -0.00747 -1.03364 58 O 0.00100 0.02455 4.00130 59 O -0.48444 -0.01060 -0.66429 60 O 0.46440 -0.00768 -0.73240 61 Ti 0.03755 0.04557 -1.15500 62 Ti 0.27645 -1.05768 3.70622 63 O -0.05536 0.19923 -1.72998 64 O -2.37623 0.93427 0.41701 65 O 2.09071 0.45868 1.51463 66 Ti 0.36097 0.44077 -1.33811 67 Ti -0.01476 -0.07089 -4.54008 68 O -0.00213 -0.09633 -1.03344 69 O -0.01486 -0.08235 4.23373 70 O -0.41797 -0.00909 -0.73330 71 O 0.43327 -0.01573 -0.65623 72 Ti -0.02649 -0.02445 -0.64922 73 Ti -0.60042 -0.70794 2.57574 74 O 0.11544 -0.34188 -1.09359 75 O -1.60922 0.69651 1.13415 76 O 2.23942 0.25853 1.65487 77 Ti -0.48803 0.11024 -1.24497 78 Ti 0.00085 -0.02581 -4.41616 79 O 0.00008 0.00819 -1.01802 80 O 0.05679 -0.00662 4.05754 81 O -0.48552 -0.01565 -0.66267 82 O 0.48526 -0.02021 -0.76270 83 Ti 0.03228 0.00620 -1.31396 84 Ti -0.02578 -0.04437 3.17194 85 O -0.02520 -0.11979 -2.29333 86 O -2.73415 0.06415 2.22094 87 O 2.84566 0.08570 2.21281 88 Pt -0.14656 -0.27986 0.37978 89 Pt 0.33659 -0.05546 -0.01433 90 Pt -0.03819 0.51945 -0.18013 91 Pt -0.13136 -0.16877 0.43341 92 Pt 0.04283 0.07554 -0.03319 93 Pt -0.27344 -0.15803 -0.25339 94 Pt -0.21135 -0.27005 0.26143 95 Pt -0.37076 0.02178 -0.09679 96 Pt 0.23399 0.50550 0.12096 97 Pt -0.18276 -0.18107 0.51231 98 Pt -0.13738 -0.39943 0.43473 99 Pt -0.57653 0.23243 -0.06469 100 Pt -0.34621 -0.37776 -0.49296 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.1692 0.7612 11.8630 89 Pt -3.1042 3.0956 11.6520 90 Pt 0.4217 2.2742 14.3428 91 Pt -0.3476 3.4941 12.1188 92 Pt 3.5582 -0.2161 11.6389 93 Pt 0.6345 -0.1550 13.5576 94 Pt 3.2746 -0.0596 14.2818 95 Pt 3.8010 6.1090 11.6010 96 Pt 3.7746 3.0581 11.5889 97 Pt 1.6509 1.5593 12.0032 98 Pt 1.3514 4.4732 15.3157 99 Pt 3.0032 2.4959 14.2760 100 Pt 1.9707 4.7568 12.8324 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | |Pt | | | | | Pt Pt | | | | | Pt | Pt | | |Pt Pti O O Ti O | | Ti| Ti Pt | | O Pti O O PtTi O | | TPt| O Ti OPt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:42:32 -564.64606 3 6 iter: 2 11:42:53 -2.3 -564.36387 3 3 iter: 3 11:43:14 -2.5 -564.25384 3 3 iter: 4 11:43:35 -2.6 -564.22294 3 2 iter: 5 11:43:56 -2.7 -564.26118 3 3 iter: 6 11:44:17 -2.7 -564.20489 2 2 iter: 7 11:44:39 -2.9 -564.16355 3 3 iter: 8 11:45:00 -3.0 -564.18459 3 3 iter: 9 11:45:20 -3.2 -564.17264 2 2 iter: 10 11:45:42 -3.4 -564.17571 2 2 iter: 11 11:46:02 -3.5 -564.18121 2 2 iter: 12 11:46:23 -3.6 -564.17835 2 2 iter: 13 11:46:44 -3.7 -564.17643 2 2 iter: 14 11:47:05 -3.8 -564.17977 2 2 iter: 15 11:47:26 -3.9 -564.18007 2 2 iter: 16 11:47:47 -4.1 -564.17740 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -146.15549 Potential: +93.17114 External: +0.00000 XC: -524.95730 Entropy (-ST): -1.95324 Local: +14.74087 ------------------------- Free Energy: -565.15402 Zero Kelvin: -564.17740 Fermi Level: -4.40723 Total Charge: 0.000000 electrons Dipole Moment: [-75.71101683 -25.41673086 1.24092147] Forces in eV/Ang: 0 Ti 0.23044 -0.36238 0.99016 1 Ti -0.01680 0.46722 -4.31145 2 O 0.00933 -0.11493 -1.14750 3 O -0.12120 -0.02998 3.92426 4 O -0.39008 0.00894 -0.73767 5 O 0.39836 -0.00149 -0.65837 6 Ti -0.04764 -0.07507 -0.91871 7 Ti -0.41186 1.25755 2.91659 8 O 0.04182 0.00149 -1.41726 9 O -1.57402 -0.68005 1.27039 10 O 1.93463 -0.47742 1.33244 11 Ti -0.65285 0.38746 -0.83820 12 Ti -0.00590 0.00064 -4.43430 13 O 0.00657 0.00513 -1.02960 14 O 0.03040 -0.02106 4.04558 15 O -0.48815 0.00779 -0.65073 16 O 0.49478 0.02916 -0.74798 17 Ti 0.06484 -0.05244 -1.18572 18 Ti 0.38603 0.65677 3.76946 19 O -0.06828 -0.03433 -1.79110 20 O -2.56350 -0.81101 1.33732 21 O 2.76508 -0.09168 2.14199 22 Ti 0.24889 0.38526 0.52633 23 Ti -0.00909 0.05764 -4.04164 24 O 0.00128 0.09402 -1.17449 25 O -0.07121 0.06171 3.98819 26 O -0.33805 -0.00451 -0.74109 27 O 0.33712 0.02038 -0.68160 28 Ti -0.05817 0.02273 -0.76927 29 Ti 0.29572 -0.32605 4.25703 30 O -0.01086 0.16048 -1.34154 31 O -1.24099 -0.07134 0.57951 32 O 2.09389 -0.11000 -0.15848 33 Ti -0.54662 0.02120 -0.56697 34 Ti 0.00704 0.01898 -4.40494 35 O -0.00158 -0.00650 -1.04428 36 O 0.02985 0.00030 3.98302 37 O -0.48355 0.01757 -0.66535 38 O 0.46840 0.00297 -0.73903 39 Ti 0.06620 0.00773 -1.21214 40 Ti 0.42349 0.47197 4.53027 41 O -0.01194 0.03770 -1.87319 42 O -2.77515 0.44681 -0.51825 43 O 2.23275 -0.38920 1.54289 44 Ti 0.42816 -0.72045 -0.59965 45 Ti -0.01873 -0.46851 -4.25766 46 O -0.00183 0.12246 -1.06163 47 O -0.00585 0.11173 4.14155 48 O -0.35587 0.00487 -0.74772 49 O 0.38276 0.00819 -0.67593 50 Ti -0.02790 0.07193 -0.93613 51 Ti -0.44302 -0.02363 3.71151 52 O 0.14278 0.12499 -1.44988 53 O -1.05383 0.01054 0.43683 54 O 2.39066 0.28508 0.62954 55 Ti -0.52188 -0.49799 -0.76863 56 Ti 0.00490 0.00715 -4.39307 57 O 0.00854 -0.00722 -1.03317 58 O 0.00397 0.02130 3.99828 59 O -0.48582 -0.00962 -0.66567 60 O 0.46555 -0.00828 -0.73614 61 Ti 0.03824 0.04483 -1.14981 62 Ti 0.22926 -0.98630 3.56363 63 O -0.05499 0.19072 -1.70277 64 O -2.35960 0.90351 0.48660 65 O 2.03427 0.45894 1.47152 66 Ti 0.37172 0.44541 -1.30899 67 Ti -0.01364 -0.06760 -4.52862 68 O -0.00135 -0.08482 -1.03409 69 O -0.01742 -0.07626 4.21180 70 O -0.42088 -0.01350 -0.73708 71 O 0.43407 -0.01516 -0.65883 72 Ti -0.02308 -0.02614 -0.64217 73 Ti -0.45972 -0.80873 2.75636 74 O 0.09741 -0.34949 -1.08448 75 O -1.64264 0.64990 1.19549 76 O 2.18820 0.27081 1.61123 77 Ti -0.52022 0.06537 -1.27141 78 Ti 0.00028 -0.02645 -4.41480 79 O -0.00015 0.00776 -1.01690 80 O 0.05876 -0.00287 4.06449 81 O -0.48640 -0.01492 -0.66498 82 O 0.48566 -0.01867 -0.76522 83 Ti 0.03041 0.00089 -1.30407 84 Ti -0.01789 -0.00609 3.17641 85 O -0.02675 -0.14515 -2.29381 86 O -2.73947 0.05607 2.21077 87 O 2.84206 0.08636 2.21452 88 Pt -0.09615 -0.36194 0.10717 89 Pt 0.39450 -0.16827 -0.06263 90 Pt -0.43180 0.10128 0.67347 91 Pt -0.48775 0.07956 -0.03971 92 Pt 0.04708 0.21128 0.26111 93 Pt -0.46508 -0.73494 0.50553 94 Pt -0.45539 -0.00932 -0.21820 95 Pt -0.42114 0.08696 -0.13858 96 Pt -0.23849 0.23294 0.28513 97 Pt 0.77495 0.38207 -0.70892 98 Pt 0.09721 -0.15743 -0.26071 99 Pt -0.11343 0.05770 0.11140 100 Pt -0.24368 -0.25348 0.13460 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.2440 0.8071 11.9211 89 Pt -3.0576 3.0812 11.6592 90 Pt 0.2911 2.2788 14.3992 91 Pt -0.4717 3.3949 12.1836 92 Pt 3.4896 -0.2562 11.6737 93 Pt 0.4784 -0.1831 13.6057 94 Pt 3.1501 -0.0862 14.3589 95 Pt 3.6874 6.0632 11.6220 96 Pt 3.7428 3.0911 11.6068 97 Pt 1.6421 1.5469 12.0008 98 Pt 1.3194 4.4231 15.3977 99 Pt 2.8923 2.4704 14.3068 100 Pt 1.7753 4.6591 12.8515 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | |Pt | | | | | Pt Pt | | | | | Pt |Pt | | PtO Pti O O Ti O | | Ti| Ti Pt | | O Pti O O PtTi O | | TPt| O Ti Pt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:48:48 -565.20026 3 6 iter: 2 11:49:10 -2.2 -564.63417 3 4 iter: 3 11:49:31 -2.3 -564.55037 3 3 iter: 4 11:49:53 -2.5 -564.36436 3 3 iter: 5 11:50:13 -2.7 -564.35101 2 2 iter: 6 11:50:34 -2.8 -564.34562 3 2 iter: 7 11:50:56 -2.9 -564.35574 3 3 iter: 8 11:51:17 -3.0 -564.32890 3 3 iter: 9 11:51:37 -3.2 -564.33149 2 2 iter: 10 11:51:59 -3.4 -564.33562 2 2 iter: 11 11:52:19 -3.5 -564.33473 2 2 iter: 12 11:52:40 -3.6 -564.33705 2 2 iter: 13 11:53:01 -3.7 -564.33807 2 2 iter: 14 11:53:22 -3.8 -564.33721 2 2 iter: 15 11:53:43 -4.0 -564.33756 2 2 iter: 16 11:54:03 -4.2 -564.33727 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -155.01353 Potential: +100.92953 External: +0.00000 XC: -523.98940 Entropy (-ST): -1.99813 Local: +14.73519 ------------------------- Free Energy: -565.33634 Zero Kelvin: -564.33727 Fermi Level: -4.40245 Total Charge: 0.000000 electrons Dipole Moment: [-80.82932349 -17.83296831 1.23584098] Forces in eV/Ang: 0 Ti 0.02757 -0.23809 1.07625 1 Ti -0.01752 0.40346 -4.33662 2 O 0.00718 -0.10596 -1.13330 3 O -0.10028 -0.03430 3.95914 4 O -0.40335 0.01069 -0.73664 5 O 0.41071 0.00157 -0.65815 6 Ti -0.03757 -0.07307 -0.93959 7 Ti -0.34639 1.27552 3.01216 8 O 0.02916 0.05003 -1.37294 9 O -1.61849 -0.61822 1.32222 10 O 1.86522 -0.47101 1.29645 11 Ti -0.61836 0.33672 -0.88011 12 Ti -0.00195 0.00376 -4.43524 13 O 0.00552 0.00455 -1.02841 14 O 0.03072 -0.01785 4.04968 15 O -0.49131 0.00653 -0.65126 16 O 0.49300 0.02958 -0.74649 17 Ti 0.06006 -0.05155 -1.18064 18 Ti 0.35932 0.66812 3.78198 19 O -0.07466 -0.03714 -1.77977 20 O -2.54112 -0.71785 1.40153 21 O 2.75902 -0.08740 2.14954 22 Ti 0.17060 0.47633 0.51521 23 Ti -0.01458 0.07293 -4.09600 24 O 0.00396 0.08137 -1.16242 25 O -0.06673 0.03106 4.03455 26 O -0.35150 -0.00385 -0.73950 27 O 0.35458 0.01867 -0.68208 28 Ti -0.04778 0.01931 -0.78176 29 Ti 0.42488 -0.34370 4.49165 30 O -0.00672 0.08907 -1.30981 31 O -1.36822 -0.09678 0.68330 32 O 2.05219 -0.12147 -0.07582 33 Ti -0.54841 0.03104 -0.60196 34 Ti 0.00892 0.01584 -4.40812 35 O -0.00105 -0.00508 -1.04253 36 O 0.02701 0.00001 3.99096 37 O -0.48564 0.01671 -0.66598 38 O 0.46429 0.00247 -0.73900 39 Ti 0.06158 0.01057 -1.20037 40 Ti 0.46608 0.38598 4.48247 41 O -0.01801 0.03811 -1.85623 42 O -2.56664 0.40209 -0.50554 43 O 2.24014 -0.35662 1.57011 44 Ti 0.41931 -0.66546 -0.64270 45 Ti -0.02132 -0.42472 -4.27275 46 O -0.00266 0.10936 -1.05796 47 O -0.00490 0.10631 4.14497 48 O -0.36878 0.00684 -0.74568 49 O 0.39540 0.00599 -0.67805 50 Ti -0.02542 0.07396 -0.94042 51 Ti -0.42887 0.04616 3.64111 52 O 0.12879 0.10023 -1.43045 53 O -1.09285 0.03283 0.52002 54 O 2.22698 0.17688 0.74211 55 Ti -0.55877 -0.42528 -0.82487 56 Ti 0.00761 0.00553 -4.39949 57 O 0.00696 -0.00668 -1.03126 58 O 0.00940 0.01783 4.00601 59 O -0.48909 -0.00823 -0.66643 60 O 0.46547 -0.00813 -0.73492 61 Ti 0.03550 0.04268 -1.14684 62 Ti 0.25253 -0.98646 3.56177 63 O -0.06134 0.20007 -1.70126 64 O -2.26604 0.87313 0.52950 65 O 2.07608 0.42253 1.52870 66 Ti 0.41533 0.40058 -1.28648 67 Ti -0.01292 -0.06036 -4.51858 68 O -0.00071 -0.07263 -1.03397 69 O -0.02166 -0.06661 4.19382 70 O -0.42897 -0.01926 -0.73966 71 O 0.44229 -0.01542 -0.66034 72 Ti -0.01732 -0.02491 -0.63997 73 Ti -0.33569 -0.91712 2.92309 74 O 0.08145 -0.33415 -1.07828 75 O -1.67886 0.60388 1.25357 76 O 2.11772 0.29758 1.56767 77 Ti -0.55295 0.03813 -1.30072 78 Ti 0.00200 -0.02520 -4.41828 79 O -0.00107 0.00660 -1.01551 80 O 0.06078 -0.00126 4.07134 81 O -0.49008 -0.01269 -0.66551 82 O 0.48522 -0.01774 -0.76537 83 Ti 0.02626 -0.00181 -1.30109 84 Ti -0.00924 0.01725 3.15813 85 O -0.02365 -0.15457 -2.29140 86 O -2.74477 0.04905 2.20420 87 O 2.83848 0.07893 2.22193 88 Pt -0.26681 -0.90057 -0.28788 89 Pt -0.30025 -0.10616 -0.13054 90 Pt -0.04270 -0.37980 0.59299 91 Pt -0.05134 0.39534 -0.43800 92 Pt 0.21868 0.18159 0.21048 93 Pt 0.21894 0.18933 0.08423 94 Pt -0.56677 0.00398 -0.55530 95 Pt -0.61060 -0.02036 -0.06445 96 Pt -0.32607 0.04424 0.27052 97 Pt 0.11663 0.01948 0.13643 98 Pt 0.05258 -0.07367 -0.33792 99 Pt -0.21447 -0.12101 -0.03873 100 Pt 0.33886 0.18633 0.06545 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.3815 0.7168 11.8711 89 Pt -3.1045 3.1063 11.6590 90 Pt 0.2017 2.2616 14.4139 91 Pt -0.5727 3.3896 12.1293 92 Pt 3.4747 -0.2570 11.6742 93 Pt 0.3963 -0.1972 13.5744 94 Pt 3.0161 -0.1145 14.3401 95 Pt 3.5468 6.0313 11.6128 96 Pt 3.6653 3.0713 11.6296 97 Pt 1.5874 1.5110 12.0482 98 Pt 1.3084 4.3630 15.3905 99 Pt 2.8221 2.4296 14.3188 100 Pt 1.6925 4.5961 12.8586 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | |Pt | | | | | Pt Pt | | | | | Pt |Pt | | PtO PtTi O O Ti O | | Ti| Ti Pt | | PtO Pti O O PtTi O | | Ti | O Ti Pt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:55:04 -564.76843 3 5 iter: 2 11:55:26 -2.4 -565.15073 3 4 iter: 3 11:55:47 -2.4 -564.66425 3 3 iter: 4 11:56:08 -2.7 -564.61314 3 2 iter: 5 11:56:29 -2.8 -564.60024 3 2 iter: 6 11:56:50 -2.9 -564.62595 2 3 iter: 7 11:57:11 -3.0 -564.59136 2 2 iter: 8 11:57:32 -3.1 -564.57919 2 3 iter: 9 11:57:53 -3.2 -564.59848 2 2 iter: 10 11:58:14 -3.4 -564.59374 2 2 iter: 11 11:58:35 -3.6 -564.58746 2 2 iter: 12 11:58:55 -3.7 -564.59098 2 2 iter: 13 11:59:16 -3.8 -564.59223 2 2 iter: 14 11:59:37 -3.9 -564.58951 2 2 iter: 15 11:59:58 -4.0 -564.59008 2 2 iter: 16 12:00:19 -4.1 -564.59309 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.76626 Potential: +99.43051 External: +0.00000 XC: -524.01651 Entropy (-ST): -1.96348 Local: +14.74091 ------------------------- Free Energy: -565.57483 Zero Kelvin: -564.59309 Fermi Level: -4.39226 Total Charge: 0.000000 electrons Dipole Moment: [-83.00773043 -17.21865724 1.28095481] Forces in eV/Ang: 0 Ti -0.00883 -0.24580 1.12853 1 Ti -0.01595 0.39890 -4.33499 2 O 0.00634 -0.11177 -1.13305 3 O -0.09871 -0.04184 3.96305 4 O -0.39988 0.01057 -0.74040 5 O 0.40397 0.00303 -0.65830 6 Ti -0.04552 -0.07332 -0.92895 7 Ti -0.35618 1.27027 2.99162 8 O 0.03738 0.02186 -1.38613 9 O -1.61824 -0.61421 1.32316 10 O 1.86053 -0.47041 1.28133 11 Ti -0.60075 0.32719 -0.88883 12 Ti -0.00340 0.00482 -4.43437 13 O 0.00562 0.00487 -1.02894 14 O 0.03060 -0.01734 4.05349 15 O -0.49418 0.00645 -0.65245 16 O 0.49796 0.02886 -0.74930 17 Ti 0.06727 -0.04972 -1.17710 18 Ti 0.44665 0.80487 3.91423 19 O -0.07347 -0.01603 -1.74830 20 O -2.46676 -0.83235 1.25994 21 O 2.73108 -0.09329 2.13703 22 Ti 0.27087 0.41877 0.57410 23 Ti -0.01217 0.10294 -4.07767 24 O 0.00538 0.07868 -1.16987 25 O -0.08162 0.03287 3.98696 26 O -0.34292 -0.00264 -0.74480 27 O 0.34617 0.01549 -0.68536 28 Ti -0.05575 0.01150 -0.75097 29 Ti 0.34722 -0.30102 4.50720 30 O 0.01633 0.06186 -1.32181 31 O -1.36961 -0.05441 0.73747 32 O 2.04796 -0.12115 0.03654 33 Ti -0.53527 0.03213 -0.65990 34 Ti 0.00920 0.01494 -4.40705 35 O -0.00184 -0.00391 -1.04287 36 O 0.03001 0.00028 3.99352 37 O -0.48730 0.01609 -0.66891 38 O 0.46698 0.00188 -0.74158 39 Ti 0.06554 0.01472 -1.17941 40 Ti 0.47839 0.25948 4.50778 41 O -0.03390 0.06177 -1.83410 42 O -2.58978 0.45135 -0.56035 43 O 2.21961 -0.34367 1.56948 44 Ti 0.48560 -0.68529 -0.62169 45 Ti -0.02301 -0.44746 -4.25126 46 O -0.00277 0.11556 -1.06029 47 O -0.00701 0.11174 4.14492 48 O -0.36093 0.01132 -0.74933 49 O 0.38838 0.00708 -0.68093 50 Ti -0.03216 0.07596 -0.92200 51 Ti -0.43563 -0.04879 3.60782 52 O 0.11726 0.10411 -1.44248 53 O -1.16148 0.04226 0.66603 54 O 2.13587 0.17282 0.69287 55 Ti -0.53990 -0.40789 -0.91756 56 Ti 0.00939 -0.00064 -4.40151 57 O 0.00606 -0.00616 -1.02962 58 O 0.01238 0.01942 4.02209 59 O -0.49262 -0.00791 -0.66741 60 O 0.47070 -0.00371 -0.73918 61 Ti 0.04287 0.04145 -1.14192 62 Ti 0.25157 -0.91460 3.41142 63 O -0.06749 0.18758 -1.67821 64 O -2.36384 0.92603 0.48074 65 O 2.03397 0.42496 1.50437 66 Ti 0.40459 0.41787 -1.26774 67 Ti -0.01492 -0.06422 -4.51278 68 O -0.00039 -0.07052 -1.03649 69 O -0.02058 -0.06600 4.18279 70 O -0.42258 -0.02289 -0.74381 71 O 0.43614 -0.01424 -0.66281 72 Ti -0.02322 -0.02093 -0.61620 73 Ti -0.33649 -0.95236 2.81060 74 O 0.09784 -0.28162 -1.05518 75 O -1.72012 0.55345 1.34037 76 O 2.02394 0.33509 1.49473 77 Ti -0.56883 0.03980 -1.31454 78 Ti 0.00462 -0.01903 -4.42215 79 O -0.00178 0.00470 -1.01534 80 O 0.06133 -0.00288 4.07727 81 O -0.49389 -0.01181 -0.66767 82 O 0.48895 -0.01931 -0.76888 83 Ti 0.03033 -0.00640 -1.28727 84 Ti 0.00354 0.04219 3.14884 85 O -0.02998 -0.18702 -2.27774 86 O -2.75143 0.04741 2.19695 87 O 2.82823 0.06380 2.22681 88 Pt 0.04738 -0.48049 -0.18720 89 Pt -0.51821 -0.21057 -0.18458 90 Pt -0.18060 -0.34767 -0.00501 91 Pt 0.45729 -0.12414 0.13786 92 Pt 0.17097 0.21839 0.12141 93 Pt -0.22180 -0.01027 0.15621 94 Pt -0.38156 -0.21259 -0.44447 95 Pt -0.32111 0.10332 0.05353 96 Pt -0.20960 0.01400 0.05077 97 Pt -0.02107 0.16995 -0.24908 98 Pt -0.07660 0.24246 0.10157 99 Pt -0.10344 -0.08913 0.05141 100 Pt 0.18176 0.18182 -0.09231 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.5644 0.6041 11.7734 89 Pt -3.2623 3.1301 11.6272 90 Pt 0.0616 2.2180 14.3819 91 Pt -0.6694 3.3330 12.0650 92 Pt 3.4806 -0.2566 11.6483 93 Pt 0.2242 -0.2125 13.5116 94 Pt 2.7822 -0.1801 14.2694 95 Pt 3.3356 6.0229 11.6170 96 Pt 3.5580 3.0788 11.6438 97 Pt 1.5181 1.4617 12.0168 98 Pt 1.2541 4.3266 15.3887 99 Pt 2.6957 2.3675 14.2870 100 Pt 1.5540 4.5269 12.8309 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | Pt | | | | | Pt Pt | | | | |Pt |Pt | | Pt O PtTi O O Ti O | | Ti| Ti Pt | | O PtTi O O PtTi O | | TPt| O Ti Pt | | 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:01:20 -565.05947 3 6 iter: 2 12:01:42 -2.3 -565.26402 3 4 iter: 3 12:02:03 -2.4 -564.89705 3 3 iter: 4 12:02:24 -2.6 -564.86209 2 2 iter: 5 12:02:45 -2.7 -564.84444 3 2 iter: 6 12:03:06 -2.8 -564.86350 3 3 iter: 7 12:03:27 -2.9 -564.82811 2 3 iter: 8 12:03:48 -3.0 -564.83347 2 2 iter: 9 12:04:09 -3.2 -564.83382 2 2 iter: 10 12:04:30 -3.4 -564.82775 2 2 iter: 11 12:04:50 -3.5 -564.82812 2 2 iter: 12 12:05:11 -3.6 -564.82951 2 2 iter: 13 12:05:32 -3.7 -564.82923 2 2 iter: 14 12:05:53 -3.8 -564.82922 2 2 iter: 15 12:06:13 -4.0 -564.83120 2 2 iter: 16 12:06:34 -4.1 -564.82979 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -149.82410 Potential: +95.65449 External: +0.00000 XC: -524.43850 Entropy (-ST): -1.94925 Local: +14.75294 ------------------------- Free Energy: -565.80442 Zero Kelvin: -564.82979 Fermi Level: -4.38684 Total Charge: 0.000000 electrons Dipole Moment: [-77.08853764 -15.08371485 1.29557836] Forces in eV/Ang: 0 Ti -0.11347 -0.40680 1.12071 1 Ti -0.01449 0.39104 -4.33451 2 O 0.00344 -0.11919 -1.13023 3 O -0.08576 -0.04140 3.97725 4 O -0.39602 0.01111 -0.74531 5 O 0.39647 0.00663 -0.65887 6 Ti -0.05125 -0.07672 -0.92259 7 Ti -0.39721 1.12541 2.79279 8 O 0.03609 0.01079 -1.38326 9 O -1.59980 -0.63577 1.29184 10 O 1.86758 -0.44077 1.27775 11 Ti -0.55432 0.33029 -0.87303 12 Ti -0.00370 0.00771 -4.43382 13 O 0.00533 0.00381 -1.02971 14 O 0.02754 -0.01909 4.04973 15 O -0.49657 0.00829 -0.65585 16 O 0.50044 0.02767 -0.75150 17 Ti 0.07263 -0.05045 -1.17175 18 Ti 0.56387 0.99336 4.09278 19 O -0.05962 0.02317 -1.68779 20 O -2.33349 -0.98179 1.05128 21 O 2.68421 -0.10802 2.11653 22 Ti 0.34305 0.49501 0.54550 23 Ti -0.01155 0.14172 -4.05770 24 O 0.00737 0.07576 -1.17836 25 O -0.09896 0.02148 3.93824 26 O -0.33344 -0.00124 -0.74918 27 O 0.33594 0.01032 -0.69083 28 Ti -0.05957 0.00586 -0.73004 29 Ti 0.44797 -0.20308 4.37919 30 O 0.03266 0.01886 -1.30992 31 O -1.40317 0.01714 0.78729 32 O 2.06327 -0.16192 0.05281 33 Ti -0.47073 0.01698 -0.67070 34 Ti 0.00974 0.01791 -4.40271 35 O -0.00313 -0.00319 -1.04401 36 O 0.02992 -0.00037 3.98538 37 O -0.48679 0.01583 -0.67594 38 O 0.46723 0.00278 -0.74353 39 Ti 0.06482 0.02301 -1.14514 40 Ti 0.34389 0.05971 4.39460 41 O -0.04868 0.08763 -1.78105 42 O -2.60482 0.49946 -0.69040 43 O 2.14263 -0.37202 1.50175 44 Ti 0.61600 -0.66924 -0.60123 45 Ti -0.02742 -0.47706 -4.22516 46 O -0.00240 0.12261 -1.06199 47 O -0.01246 0.11747 4.14398 48 O -0.35281 0.01287 -0.75194 49 O 0.38301 0.01002 -0.68580 50 Ti -0.03556 0.07766 -0.89934 51 Ti -0.43584 0.00311 3.53390 52 O 0.10268 0.11009 -1.43459 53 O -1.29360 0.09517 0.85644 54 O 1.95247 0.13082 0.59194 55 Ti -0.47864 -0.41011 -1.01785 56 Ti 0.01096 -0.00815 -4.39921 57 O 0.00545 -0.00474 -1.02786 58 O 0.01228 0.02533 4.03249 59 O -0.49346 -0.01049 -0.67037 60 O 0.47454 -0.00012 -0.74439 61 Ti 0.04908 0.04225 -1.13784 62 Ti 0.19918 -0.70766 3.02427 63 O -0.06642 0.14541 -1.62793 64 O -2.47243 0.93466 0.53528 65 O 1.92942 0.48726 1.39442 66 Ti 0.39057 0.41745 -1.23932 67 Ti -0.01846 -0.06538 -4.50663 68 O 0.00027 -0.06822 -1.03858 69 O -0.01932 -0.06506 4.16128 70 O -0.41396 -0.02440 -0.74812 71 O 0.42850 -0.01293 -0.66655 72 Ti -0.02744 -0.01785 -0.59504 73 Ti -0.31518 -1.02835 2.74466 74 O 0.11718 -0.16371 -1.02065 75 O -1.80311 0.47695 1.46602 76 O 1.86555 0.40875 1.35626 77 Ti -0.57266 0.06015 -1.32286 78 Ti 0.00675 -0.01687 -4.42516 79 O -0.00282 0.00355 -1.01462 80 O 0.06119 -0.00537 4.08106 81 O -0.49558 -0.01317 -0.67101 82 O 0.49165 -0.02023 -0.77268 83 Ti 0.03390 -0.01297 -1.26780 84 Ti 0.01263 0.06507 3.13712 85 O -0.04493 -0.21922 -2.24358 86 O -2.76259 0.04497 2.18981 87 O 2.81546 0.04534 2.22664 88 Pt 0.03544 -0.17851 -0.19453 89 Pt 0.13880 -0.31720 0.17727 90 Pt 0.10521 0.12657 0.06779 91 Pt -0.04968 -0.43647 0.35728 92 Pt 0.07414 0.27106 0.32605 93 Pt -0.45868 -0.25502 0.08801 94 Pt -0.09170 -0.27332 -0.31243 95 Pt 0.16157 0.20788 0.01720 96 Pt 0.00774 -0.11131 0.00539 97 Pt -0.22995 0.08319 -0.36086 98 Pt -0.22593 -0.06378 -0.13565 99 Pt -0.15234 0.02830 0.24994 100 Pt 0.08630 0.23006 0.21896 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.7142 0.4850 11.6773 89 Pt -3.3643 3.1124 11.6283 90 Pt -0.0466 2.1912 14.3868 91 Pt -0.7905 3.2299 12.0634 92 Pt 3.4848 -0.2348 11.6548 93 Pt 0.0237 -0.2423 13.4744 94 Pt 2.5470 -0.2436 14.2182 95 Pt 3.1921 6.0104 11.6267 96 Pt 3.4807 3.0798 11.6806 97 Pt 1.4474 1.4288 12.0053 98 Pt 1.1845 4.2761 15.3809 99 Pt 2.5669 2.3171 14.2903 100 Pt 1.4352 4.4832 12.8429 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | Pt | | | | | Pt| Pt | | | | | |Pt Pt | | Pt O Pt Ti O O Ti O | | Ti| Ti Pt | | O PtTi O O PtTi O | | Pt | O Ti O | | OOi Ti OO OOi TPt 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:07:38 -588.79440 5 13 iter: 2 12:08:03 -1.6 -569.64811 5 12 iter: 3 12:08:26 -2.0 -566.83293 2 6 iter: 4 12:08:47 -2.1 -566.26707 3 3 iter: 5 12:09:09 -2.2 -566.55378 3 5 iter: 6 12:09:31 -2.0 -565.22717 3 4 iter: 7 12:09:52 -2.4 -565.19226 3 3 iter: 8 12:10:14 -2.4 -565.30368 3 3 iter: 9 12:10:35 -2.3 -565.05304 3 3 iter: 10 12:10:57 -2.6 -565.01458 3 3 iter: 11 12:11:17 -2.8 -564.99524 2 2 iter: 12 12:11:39 -2.9 -564.98937 3 3 iter: 13 12:12:00 -3.1 -564.99369 3 2 iter: 14 12:12:20 -3.1 -564.98993 3 2 iter: 15 12:12:41 -3.3 -564.98575 2 2 iter: 16 12:13:03 -3.4 -564.99352 3 2 iter: 17 12:13:23 -3.5 -564.98866 3 2 iter: 18 12:13:44 -3.7 -564.98619 2 2 iter: 19 12:14:05 -3.8 -564.98541 2 1 iter: 20 12:14:26 -3.8 -564.98959 2 2 iter: 21 12:14:46 -4.0 -564.98444 2 1 iter: 22 12:15:07 -4.1 -564.98961 2 2 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -148.45714 Potential: +94.03816 External: +0.00000 XC: -524.43479 Entropy (-ST): -1.95894 Local: +14.84363 ------------------------- Free Energy: -565.96908 Zero Kelvin: -564.98961 Fermi Level: -4.37919 Total Charge: 0.000000 electrons Dipole Moment: [-60.69248836 -14.1152059 1.32407776] Forces in eV/Ang: 0 Ti -0.19710 -0.46548 1.07579 1 Ti -0.00970 0.37261 -4.32972 2 O -0.00001 -0.11603 -1.12674 3 O -0.06726 -0.04034 3.99068 4 O -0.39480 0.01038 -0.74460 5 O 0.39206 0.01119 -0.66186 6 Ti -0.05438 -0.07630 -0.94104 7 Ti -0.38229 1.13804 2.97219 8 O 0.03378 0.01073 -1.41282 9 O -1.61908 -0.64277 1.28789 10 O 1.90297 -0.40690 1.29431 11 Ti -0.50844 0.33593 -0.84766 12 Ti -0.00441 0.01335 -4.43431 13 O 0.00532 0.00167 -1.03077 14 O 0.02385 -0.02138 4.04487 15 O -0.49778 0.00945 -0.66098 16 O 0.50135 0.02260 -0.74777 17 Ti 0.07327 -0.04998 -1.15926 18 Ti 0.65925 1.16699 4.23496 19 O -0.05608 0.03748 -1.65127 20 O -2.19203 -1.15408 0.82786 21 O 2.63935 -0.12165 2.09554 22 Ti 0.29088 0.56199 0.67351 23 Ti -0.00826 0.14182 -4.06383 24 O 0.00846 0.07225 -1.17533 25 O -0.09763 0.00278 3.93146 26 O -0.33303 0.00176 -0.74867 27 O 0.33392 0.00285 -0.69551 28 Ti -0.06007 0.00210 -0.73423 29 Ti 0.50312 -0.11601 4.48088 30 O 0.04367 -0.00589 -1.30444 31 O -1.43114 0.07065 0.81963 32 O 2.08564 -0.17130 0.10444 33 Ti -0.43124 -0.01189 -0.67524 34 Ti 0.00832 0.02096 -4.39873 35 O -0.00374 -0.00261 -1.04461 36 O 0.03013 0.00089 3.97894 37 O -0.48573 0.01117 -0.68199 38 O 0.46812 0.00416 -0.74193 39 Ti 0.06022 0.03282 -1.11158 40 Ti 0.17550 0.00506 4.28070 41 O -0.05344 0.10609 -1.75917 42 O -2.51228 0.52493 -0.85336 43 O 2.08781 -0.38548 1.45150 44 Ti 0.70515 -0.64097 -0.59744 45 Ti -0.03008 -0.46537 -4.22296 46 O -0.00126 0.11773 -1.06168 47 O -0.01775 0.11552 4.13974 48 O -0.35356 0.01189 -0.74965 49 O 0.38585 0.01246 -0.68863 50 Ti -0.03712 0.07438 -0.90785 51 Ti -0.40230 0.00442 3.73162 52 O 0.08639 0.09723 -1.45267 53 O -1.39680 0.11466 0.97831 54 O 1.77707 0.05868 0.55015 55 Ti -0.44368 -0.40727 -1.07294 56 Ti 0.01114 -0.01602 -4.39818 57 O 0.00562 -0.00210 -1.02633 58 O 0.01142 0.02961 4.04319 59 O -0.49350 -0.01157 -0.67114 60 O 0.47860 0.00290 -0.74499 61 Ti 0.05033 0.04015 -1.14577 62 Ti 0.18035 -0.70543 3.07982 63 O -0.06834 0.10992 -1.63458 64 O -2.50048 0.88579 0.65677 65 O 1.89455 0.52438 1.34762 66 Ti 0.35900 0.42637 -1.20382 67 Ti -0.01950 -0.05660 -4.49707 68 O 0.00035 -0.06597 -1.04017 69 O -0.01557 -0.06446 4.13548 70 O -0.40926 -0.02371 -0.74573 71 O 0.42431 -0.01114 -0.66962 72 Ti -0.02890 -0.01340 -0.62031 73 Ti -0.28556 -1.11248 2.87353 74 O 0.11638 -0.05854 -1.03205 75 O -1.88067 0.42588 1.54661 76 O 1.77610 0.46305 1.25515 77 Ti -0.55501 0.08421 -1.33236 78 Ti 0.00759 -0.01683 -4.43006 79 O -0.00336 0.00223 -1.01395 80 O 0.05924 -0.00802 4.08803 81 O -0.49604 -0.01230 -0.67299 82 O 0.49374 -0.01867 -0.76868 83 Ti 0.03445 -0.01920 -1.24629 84 Ti 0.02335 0.06864 3.12829 85 O -0.05817 -0.24534 -2.19078 86 O -2.77017 0.04134 2.18458 87 O 2.80284 0.03229 2.22764 88 Pt -0.09574 -0.10297 -0.13698 89 Pt 0.15236 -0.18454 0.01383 90 Pt -0.00418 -0.09676 0.05893 91 Pt 0.26176 -0.39907 0.38515 92 Pt -0.05301 0.16461 0.16908 93 Pt -0.40705 -0.02439 0.00670 94 Pt 0.17621 -0.20812 -0.30378 95 Pt 0.34297 0.16312 -0.05795 96 Pt -0.01281 -0.13605 -0.18398 97 Pt -0.44302 -0.09154 -0.44155 98 Pt -0.30984 0.17813 0.23438 99 Pt 0.11016 -0.18723 0.27613 100 Pt -0.01028 0.23214 -0.15560 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -1.8848 0.3006 11.5583 89 Pt -3.4471 3.0612 11.6106 90 Pt -0.1526 2.1267 14.4193 91 Pt -0.8787 3.0843 12.1055 92 Pt 3.4956 -0.1946 11.6536 93 Pt -0.2268 -0.2603 13.4342 94 Pt 2.2879 -0.3146 14.1120 95 Pt 3.0640 6.0275 11.6233 96 Pt 3.3945 3.0822 11.7024 97 Pt 1.3450 1.3799 11.9529 98 Pt 1.0706 4.2441 15.3900 99 Pt 2.4350 2.2294 14.3157 100 Pt 1.3151 4.4429 12.8366 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt | | | | Pt| Pt | | | | | Pt Pt | | Pt O Pt Ti O O Ti O | | Ti| Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti O | | OOi Ti OO OOi TPt 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:16:12 -584.07948 6 15 iter: 2 12:16:36 -1.7 -569.35507 5 11 iter: 3 12:16:58 -1.9 -567.51332 3 5 iter: 4 12:17:22 -2.1 -567.14799 3 8 iter: 5 12:17:43 -1.9 -565.79720 3 4 iter: 6 12:18:04 -2.2 -565.45698 2 3 iter: 7 12:18:26 -2.3 -565.33996 2 3 iter: 8 12:18:47 -2.5 -565.27428 3 3 iter: 9 12:19:08 -2.5 -565.24779 3 3 iter: 10 12:19:29 -2.8 -565.21138 3 3 iter: 11 12:19:50 -2.9 -565.18458 3 3 iter: 12 12:20:11 -3.0 -565.19002 3 2 iter: 13 12:20:32 -3.1 -565.18557 2 2 iter: 14 12:20:52 -3.2 -565.18555 3 2 iter: 15 12:21:13 -3.3 -565.18186 3 2 iter: 16 12:21:34 -3.4 -565.18199 3 2 iter: 17 12:21:55 -3.5 -565.18371 3 2 iter: 18 12:22:15 -3.7 -565.18528 2 2 iter: 19 12:22:36 -3.8 -565.18706 2 2 iter: 20 12:22:57 -4.0 -565.18698 1 1 iter: 21 12:23:17 -4.1 -565.18777 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.93803 Potential: +96.99747 External: +0.00000 XC: -524.09361 Entropy (-ST): -1.95207 Local: +14.82244 ------------------------- Free Energy: -566.16381 Zero Kelvin: -565.18777 Fermi Level: -4.38037 Total Charge: 0.000000 electrons Dipole Moment: [-35.77511096 -14.47704332 1.3131194 ] Forces in eV/Ang: 0 Ti -0.36545 -0.44003 1.04160 1 Ti -0.00334 0.35106 -4.31424 2 O -0.00559 -0.10921 -1.12380 3 O -0.03087 -0.03292 3.99939 4 O -0.38999 0.00799 -0.74375 5 O 0.38559 0.01829 -0.66845 6 Ti -0.05772 -0.07720 -0.96419 7 Ti -0.35813 1.11822 3.11536 8 O 0.03296 0.00629 -1.44020 9 O -1.65128 -0.65255 1.28451 10 O 1.96108 -0.38593 1.31886 11 Ti -0.44314 0.34518 -0.81045 12 Ti -0.00671 0.01753 -4.43301 13 O 0.00547 0.00034 -1.03202 14 O 0.02006 -0.02325 4.03872 15 O -0.49863 0.01232 -0.66869 16 O 0.50128 0.01588 -0.74264 17 Ti 0.07291 -0.05184 -1.12441 18 Ti 0.72187 1.40844 4.37144 19 O -0.06879 0.02286 -1.62146 20 O -1.96358 -1.43044 0.45152 21 O 2.59334 -0.14051 2.05842 22 Ti 0.02692 0.61404 0.85864 23 Ti -0.00600 0.12443 -4.07450 24 O 0.00984 0.07032 -1.16923 25 O -0.07510 -0.01804 3.92078 26 O -0.33142 0.00714 -0.74548 27 O 0.32983 -0.00517 -0.70329 28 Ti -0.06221 -0.00126 -0.74956 29 Ti 0.56388 -0.00869 4.45900 30 O 0.04954 -0.01485 -1.27261 31 O -1.45432 0.12493 0.83738 32 O 2.18422 -0.13930 0.01092 33 Ti -0.39216 -0.04850 -0.67976 34 Ti 0.00446 0.02234 -4.39482 35 O -0.00409 -0.00249 -1.04435 36 O 0.02982 0.00322 3.97374 37 O -0.48427 0.00158 -0.68927 38 O 0.46847 0.00752 -0.73910 39 Ti 0.06206 0.05178 -1.06745 40 Ti 0.03745 -0.04840 4.01757 41 O -0.04052 0.13672 -1.73736 42 O -2.26347 0.57355 -1.02543 43 O 2.01432 -0.40028 1.38165 44 Ti 0.79136 -0.61082 -0.57728 45 Ti -0.03526 -0.44158 -4.22502 46 O 0.00211 0.10769 -1.06132 47 O -0.02626 0.10742 4.13182 48 O -0.35329 0.00780 -0.74778 49 O 0.38878 0.01329 -0.69474 50 Ti -0.03947 0.07180 -0.90685 51 Ti -0.37944 0.01005 3.90636 52 O 0.07675 0.08342 -1.45841 53 O -1.48651 0.13705 1.07215 54 O 1.62401 -0.00405 0.48682 55 Ti -0.42604 -0.40293 -1.11398 56 Ti 0.01009 -0.02269 -4.39751 57 O 0.00572 0.00003 -1.02443 58 O 0.01162 0.03191 4.05249 59 O -0.49296 -0.01526 -0.67298 60 O 0.48138 0.00340 -0.74559 61 Ti 0.05416 0.03989 -1.15026 62 Ti 0.21459 -0.73315 3.14055 63 O -0.07437 0.08686 -1.64203 64 O -2.47201 0.79478 0.80492 65 O 1.88140 0.56260 1.32207 66 Ti 0.32653 0.44293 -1.15154 67 Ti -0.02238 -0.03789 -4.48085 68 O 0.00138 -0.06488 -1.04324 69 O -0.01051 -0.06411 4.09567 70 O -0.40194 -0.02198 -0.74356 71 O 0.41867 -0.01063 -0.67493 72 Ti -0.03111 -0.00878 -0.65513 73 Ti -0.25720 -1.12102 2.91190 74 O 0.10261 0.05167 -1.01468 75 O -1.93766 0.38400 1.60674 76 O 1.67344 0.52382 1.12400 77 Ti -0.52372 0.10927 -1.34265 78 Ti 0.00732 -0.01626 -4.43429 79 O -0.00340 0.00136 -1.01305 80 O 0.05569 -0.01041 4.09536 81 O -0.49517 -0.00895 -0.67617 82 O 0.49538 -0.01453 -0.76431 83 Ti 0.03591 -0.03185 -1.21336 84 Ti 0.03488 0.04876 3.11136 85 O -0.06572 -0.26575 -2.09343 86 O -2.77506 0.03570 2.18277 87 O 2.79355 0.02199 2.22992 88 Pt -0.52472 -0.07388 0.02113 89 Pt 0.33216 0.03211 0.09078 90 Pt 0.06345 0.07826 0.31762 91 Pt 0.12313 -0.26353 0.03329 92 Pt -0.17455 0.07262 0.06376 93 Pt -0.17828 -0.01101 0.01040 94 Pt 0.44937 -0.26685 -0.22368 95 Pt 0.50038 -0.05332 0.01444 96 Pt -0.14444 -0.20617 -0.15099 97 Pt -0.47516 -0.17479 -0.21770 98 Pt -0.22973 -0.06959 -0.08402 99 Pt 0.04118 0.06727 0.13679 100 Pt 0.00908 0.10998 -0.11028 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -2.1358 0.1072 11.4401 89 Pt -3.5166 3.0247 11.5982 90 Pt -0.2590 2.0644 14.4803 91 Pt -0.9641 2.9124 12.1535 92 Pt 3.4730 -0.1567 11.6513 93 Pt -0.5059 -0.2746 13.3874 94 Pt 2.0456 -0.3981 13.9999 95 Pt 2.9907 6.0078 11.6276 96 Pt 3.2782 3.0487 11.7199 97 Pt 1.2111 1.3103 11.9238 98 Pt 0.9360 4.1880 15.3812 99 Pt 2.3066 2.1499 14.3527 100 Pt 1.1850 4.3922 12.8251 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt | | | | Pt| Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O PtTi O O Pt Ti PtO | | Pt | O Ti O | | OOi Ti OO OOi Pt 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:24:20 -566.26393 3 6 iter: 2 12:24:41 -2.3 -565.68371 2 4 iter: 3 12:25:03 -2.3 -565.50175 3 3 iter: 4 12:25:24 -2.6 -565.43563 2 2 iter: 5 12:25:45 -2.7 -565.42746 2 2 iter: 6 12:26:06 -2.7 -565.40866 3 3 iter: 7 12:26:28 -2.8 -565.41476 2 3 iter: 8 12:26:49 -3.0 -565.40922 3 3 iter: 9 12:27:10 -3.1 -565.39985 2 2 iter: 10 12:27:31 -3.3 -565.40770 2 2 iter: 11 12:27:52 -3.4 -565.40229 2 2 iter: 12 12:28:13 -3.5 -565.39914 2 2 iter: 13 12:28:34 -3.6 -565.40143 2 2 iter: 14 12:28:55 -3.8 -565.39994 1 2 iter: 15 12:29:16 -4.0 -565.39948 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -154.73116 Potential: +99.28186 External: +0.00000 XC: -523.73633 Entropy (-ST): -1.92762 Local: +14.74995 ------------------------- Free Energy: -566.36329 Zero Kelvin: -565.39948 Fermi Level: -4.38682 Total Charge: -0.000000 electrons Dipole Moment: [-28.48316237 -7.70780335 1.28708813] Forces in eV/Ang: 0 Ti -0.74240 -0.20751 1.10151 1 Ti 0.00239 0.32005 -4.30126 2 O -0.01222 -0.10239 -1.12083 3 O 0.02202 -0.02458 3.98542 4 O -0.38660 0.00552 -0.74286 5 O 0.38084 0.02597 -0.67929 6 Ti -0.05866 -0.07971 -0.96765 7 Ti -0.33008 1.09657 3.20838 8 O 0.03693 -0.01923 -1.48457 9 O -1.70811 -0.63403 1.31424 10 O 2.00905 -0.43375 1.31342 11 Ti -0.32725 0.34474 -0.79342 12 Ti -0.01077 0.02218 -4.43035 13 O 0.00568 -0.00055 -1.03284 14 O 0.01640 -0.02380 4.03553 15 O -0.49991 0.01918 -0.67866 16 O 0.50373 0.01055 -0.73808 17 Ti 0.06674 -0.05403 -1.05409 18 Ti 0.36847 1.45404 4.09433 19 O -0.08399 0.01366 -1.60815 20 O -1.57987 -1.67925 0.06256 21 O 2.51928 -0.18747 1.97531 22 Ti -0.31544 0.43041 1.01308 23 Ti -0.00886 0.11528 -4.08117 24 O 0.01155 0.06954 -1.16187 25 O -0.03541 -0.01605 3.89781 26 O -0.33217 0.01142 -0.74374 27 O 0.32935 -0.01461 -0.71390 28 Ti -0.06520 -0.00346 -0.75580 29 Ti 0.50947 0.11279 4.36926 30 O 0.05682 -0.02997 -1.25468 31 O -1.48000 0.15019 0.88057 32 O 2.27866 -0.04885 -0.15152 33 Ti -0.33870 -0.10125 -0.70117 34 Ti -0.00027 0.02205 -4.39186 35 O -0.00422 -0.00206 -1.04319 36 O 0.02805 0.00774 3.97260 37 O -0.48490 -0.01700 -0.69747 38 O 0.47139 0.01030 -0.73799 39 Ti 0.07231 0.07956 -1.00586 40 Ti 0.02146 -0.12964 3.84149 41 O -0.01615 0.18409 -1.73053 42 O -1.76877 0.76605 -1.16531 43 O 1.89858 -0.37481 1.29128 44 Ti 0.84427 -0.61256 -0.54439 45 Ti -0.04243 -0.41799 -4.22448 46 O 0.00602 0.09633 -1.05978 47 O -0.03265 0.09823 4.12304 48 O -0.35067 0.00358 -0.74513 49 O 0.38872 0.01369 -0.70345 50 Ti -0.04284 0.07242 -0.92325 51 Ti -0.36767 -0.00589 4.10451 52 O 0.07010 0.06810 -1.49875 53 O -1.56602 0.12082 1.14998 54 O 1.52397 -0.00092 0.40840 55 Ti -0.41252 -0.39589 -1.13570 56 Ti 0.01114 -0.03018 -4.40031 57 O 0.00491 0.00236 -1.02204 58 O 0.01124 0.03264 4.06370 59 O -0.49546 -0.01926 -0.67696 60 O 0.48345 0.00119 -0.74392 61 Ti 0.06349 0.04055 -1.15024 62 Ti 0.26327 -0.77943 3.19027 63 O -0.07433 0.08218 -1.65123 64 O -2.43615 0.71819 0.92749 65 O 1.87116 0.58918 1.31370 66 Ti 0.28705 0.50010 -1.07643 67 Ti -0.02722 -0.01643 -4.46297 68 O 0.00346 -0.06227 -1.04624 69 O -0.00741 -0.06488 4.04654 70 O -0.39411 -0.02061 -0.74006 71 O 0.41326 -0.01049 -0.68406 72 Ti -0.03569 -0.00462 -0.69470 73 Ti -0.26611 -1.16591 3.09160 74 O 0.08855 0.09928 -1.01998 75 O -1.99471 0.35362 1.64802 76 O 1.66525 0.53651 1.05947 77 Ti -0.45462 0.15660 -1.35197 78 Ti 0.00935 -0.01484 -4.44062 79 O -0.00312 -0.00017 -1.01217 80 O 0.04841 -0.01537 4.10356 81 O -0.49601 0.00037 -0.68274 82 O 0.49610 -0.01133 -0.75678 83 Ti 0.03979 -0.05379 -1.16326 84 Ti 0.04632 -0.00317 3.10910 85 O -0.02978 -0.30565 -1.93505 86 O -2.77838 0.02544 2.18098 87 O 2.78106 0.01181 2.23327 88 Pt -0.88442 -0.21036 0.72623 89 Pt 0.47609 0.20177 0.13804 90 Pt -0.10417 -0.18491 0.35346 91 Pt -0.14213 0.08365 -0.29302 92 Pt -0.24496 0.01955 0.05758 93 Pt 0.19289 0.16642 0.07265 94 Pt 0.43292 -0.05306 -0.22098 95 Pt 0.49177 -0.20108 -0.00032 96 Pt -0.14579 -0.19481 -0.11287 97 Pt -0.32593 -0.46235 0.01869 98 Pt -0.04526 0.13712 -0.04377 99 Pt 0.04815 -0.07785 -0.10936 100 Pt 0.15838 0.10009 -0.26196 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -2.5378 -0.2244 11.4262 89 Pt -3.4804 2.9437 11.5982 90 Pt -0.4005 1.9356 14.6381 91 Pt -1.0293 2.6767 12.2703 92 Pt 3.4199 -0.1012 11.6517 93 Pt -0.8501 -0.2827 13.3898 94 Pt 1.8051 -0.5132 13.8077 95 Pt 2.9503 5.9897 11.6310 96 Pt 3.1177 2.9633 11.7254 97 Pt 1.0012 1.1710 11.9247 98 Pt 0.7519 4.1415 15.3869 99 Pt 2.1396 2.0156 14.4371 100 Pt 1.0586 4.3088 12.8274 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt Pt| | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:30:20 -575.33777 6 12 iter: 2 12:30:42 -1.8 -569.76098 4 4 iter: 3 12:31:05 -1.9 -567.70373 4 8 iter: 4 12:31:27 -2.0 -566.96700 3 4 iter: 5 12:31:50 -2.2 -566.05253 3 5 iter: 6 12:32:11 -2.2 -565.83269 3 3 iter: 7 12:32:32 -2.4 -565.76142 3 3 iter: 8 12:32:54 -2.5 -565.59682 3 3 iter: 9 12:33:15 -2.6 -565.57541 3 3 iter: 10 12:33:36 -2.7 -565.48391 2 3 iter: 11 12:33:58 -2.9 -565.45191 3 3 iter: 12 12:34:19 -3.0 -565.44371 2 2 iter: 13 12:34:40 -3.1 -565.46424 3 2 iter: 14 12:35:01 -3.1 -565.44789 3 2 iter: 15 12:35:22 -3.3 -565.44690 3 2 iter: 16 12:35:43 -3.4 -565.45070 3 2 iter: 17 12:36:04 -3.6 -565.44817 2 2 iter: 18 12:36:25 -3.7 -565.45090 2 2 iter: 19 12:36:45 -3.9 -565.45134 2 1 iter: 20 12:37:06 -4.0 -565.45082 2 2 iter: 21 12:37:27 -4.1 -565.45104 2 1 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -161.13661 Potential: +104.23301 External: +0.00000 XC: -522.40901 Entropy (-ST): -1.92054 Local: +14.82185 ------------------------- Free Energy: -566.41131 Zero Kelvin: -565.45104 Fermi Level: -4.40385 Total Charge: 0.000000 electrons Dipole Moment: [-43.93914393 12.03648489 1.20271185] Forces in eV/Ang: 0 Ti -0.97253 -0.14513 0.90382 1 Ti 0.01171 0.28914 -4.26869 2 O -0.02036 -0.07778 -1.12594 3 O 0.10333 0.01344 3.94815 4 O -0.38994 0.00299 -0.74446 5 O 0.38029 0.03945 -0.70488 6 Ti -0.05728 -0.08585 -0.95741 7 Ti -0.31404 1.08882 3.30467 8 O 0.04861 -0.06916 -1.53538 9 O -1.80726 -0.57152 1.37448 10 O 2.06870 -0.54959 1.27441 11 Ti -0.12891 0.24813 -0.77814 12 Ti -0.01382 0.02093 -4.42040 13 O 0.00635 0.00188 -1.03460 14 O 0.00783 -0.01387 4.03498 15 O -0.50076 0.02974 -0.70046 16 O 0.50650 0.00530 -0.73550 17 Ti 0.05835 -0.07272 -0.92438 18 Ti -0.40364 0.82471 2.29315 19 O -0.07592 0.02689 -1.46658 20 O -0.92102 -1.53292 -0.11288 21 O 2.19161 -0.33244 1.73312 22 Ti -0.43877 0.20500 0.99589 23 Ti -0.00226 0.03271 -4.11145 24 O 0.01245 0.07688 -1.14412 25 O -0.02183 0.02132 3.95446 26 O -0.34810 0.01988 -0.74158 27 O 0.33852 -0.02059 -0.71885 28 Ti -0.06494 -0.01116 -0.75745 29 Ti 0.22567 0.26504 4.08915 30 O 0.07341 -0.03720 -1.23725 31 O -1.52249 0.14875 0.97084 32 O 2.28544 0.18434 -0.39787 33 Ti -0.30546 -0.16594 -0.75582 34 Ti -0.01015 0.01352 -4.39310 35 O -0.00299 0.00054 -1.04042 36 O 0.02730 0.01267 3.98280 37 O -0.47790 -0.02451 -0.70595 38 O 0.47767 0.01589 -0.73669 39 Ti 0.06776 0.09657 -1.01417 40 Ti 0.48265 -0.50420 3.89963 41 O -0.05972 0.09345 -1.76403 42 O -1.78610 0.36947 -0.41843 43 O 1.78246 -0.21527 1.21666 44 Ti 0.83951 -0.60149 -0.50679 45 Ti -0.03101 -0.33329 -4.26873 46 O 0.00424 0.06521 -1.05707 47 O -0.03400 0.07895 4.10359 48 O -0.36216 -0.00617 -0.73641 49 O 0.38564 -0.00750 -0.69664 50 Ti -0.03678 0.08139 -0.95294 51 Ti -0.35675 -0.00349 4.38824 52 O 0.06285 0.01906 -1.55263 53 O -1.67504 0.07859 1.23584 54 O 1.43531 -0.02301 0.37527 55 Ti -0.42550 -0.34529 -1.15980 56 Ti 0.01187 -0.03700 -4.41181 57 O 0.00322 -0.00008 -1.01871 58 O 0.01280 0.02663 4.08689 59 O -0.49323 -0.02478 -0.67403 60 O 0.48173 -0.00027 -0.74105 61 Ti 0.05543 0.06452 -1.16056 62 Ti 0.31045 -0.82982 3.38852 63 O -0.06057 0.07062 -1.69321 64 O -2.35838 0.62532 1.05525 65 O 1.97436 0.54533 1.42273 66 Ti 0.16835 0.62431 -1.03599 67 Ti -0.02939 0.01808 -4.43501 68 O 0.00666 -0.06045 -1.04866 69 O -0.00712 -0.07806 3.99889 70 O -0.39576 -0.02145 -0.73775 71 O 0.41615 -0.01333 -0.70053 72 Ti -0.03911 0.00460 -0.73240 73 Ti -0.28653 -1.21678 3.27412 74 O 0.07787 0.12642 -1.02476 75 O -2.03696 0.31743 1.66254 76 O 1.68377 0.54949 1.01791 77 Ti -0.30189 0.26567 -1.33721 78 Ti 0.01704 0.00022 -4.44499 79 O -0.00270 -0.00268 -1.01405 80 O 0.03115 -0.02606 4.09920 81 O -0.49828 0.00334 -0.69985 82 O 0.49341 -0.01433 -0.74639 83 Ti 0.03720 -0.07318 -1.04209 84 Ti 0.05578 -0.13385 3.05329 85 O -0.00217 -0.49878 -1.64890 86 O -2.77683 0.00679 2.17146 87 O 2.76490 -0.00763 2.23492 88 Pt -0.93393 1.11477 1.76189 89 Pt 0.00502 0.43575 0.10239 90 Pt -0.12123 0.09842 0.39810 91 Pt -0.42076 0.87444 -0.46777 92 Pt -0.14641 -0.01859 -0.06782 93 Pt 0.63224 0.20564 -0.14864 94 Pt 0.29351 -0.04001 0.22204 95 Pt 0.38781 -0.40552 -0.02565 96 Pt -0.11045 -0.11995 0.05959 97 Pt 0.45869 -0.91798 -0.02741 98 Pt 0.14842 -0.12123 -0.22764 99 Pt -0.14762 0.00147 -0.37905 100 Pt 0.36010 -0.00801 -0.32366 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -2.3201 -0.0447 11.4337 89 Pt -3.5000 2.9876 11.5982 90 Pt -0.3238 2.0054 14.5526 91 Pt -0.9940 2.8044 12.2070 92 Pt 3.4487 -0.1313 11.6515 93 Pt -0.6637 -0.2783 13.3885 94 Pt 1.9354 -0.4509 13.9118 95 Pt 2.9722 5.9995 11.6291 96 Pt 3.2047 3.0096 11.7224 97 Pt 1.1149 1.2465 11.9242 98 Pt 0.8516 4.1667 15.3838 99 Pt 2.2301 2.0884 14.3914 100 Pt 1.1271 4.3540 12.8262 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt| | | | | Pt| Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O PtTi O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:38:28 -566.20239 3 6 iter: 2 12:38:50 -2.3 -566.02034 3 3 iter: 3 12:39:11 -2.4 -565.59916 3 3 iter: 4 12:39:32 -2.6 -565.59674 3 2 iter: 5 12:39:53 -2.8 -565.57197 3 2 iter: 6 12:40:15 -2.8 -565.57292 3 3 iter: 7 12:40:36 -2.9 -565.55900 3 3 iter: 8 12:40:57 -3.0 -565.56453 3 3 iter: 9 12:41:19 -3.2 -565.55131 2 3 iter: 10 12:41:40 -3.3 -565.55502 2 2 iter: 11 12:42:01 -3.5 -565.55332 2 2 iter: 12 12:42:22 -3.6 -565.55629 2 2 iter: 13 12:42:43 -3.7 -565.55398 2 2 iter: 14 12:43:04 -3.8 -565.55532 2 2 iter: 15 12:43:25 -4.0 -565.55457 2 2 iter: 16 12:43:46 -4.1 -565.55496 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -159.75834 Potential: +103.35286 External: +0.00000 XC: -522.93592 Entropy (-ST): -1.91836 Local: +14.74562 ------------------------- Free Energy: -566.51414 Zero Kelvin: -565.55496 Fermi Level: -4.39578 Total Charge: 0.000000 electrons Dipole Moment: [-33.62371867 1.93707351 1.24733945] Forces in eV/Ang: 0 Ti -0.98909 -0.06769 1.11879 1 Ti 0.00648 0.29942 -4.28724 2 O -0.01567 -0.09086 -1.12171 3 O 0.06575 -0.01171 3.95998 4 O -0.38753 0.00462 -0.74319 5 O 0.38204 0.03128 -0.68996 6 Ti -0.05914 -0.08239 -0.96284 7 Ti -0.32702 1.09142 3.24926 8 O 0.04270 -0.04933 -1.50726 9 O -1.74993 -0.60752 1.34299 10 O 2.04177 -0.49499 1.29836 11 Ti -0.23520 0.31600 -0.78474 12 Ti -0.01150 0.02365 -4.42849 13 O 0.00564 -0.00022 -1.03346 14 O 0.01281 -0.02038 4.03644 15 O -0.50211 0.02470 -0.68600 16 O 0.50596 0.00751 -0.73671 17 Ti 0.05995 -0.06004 -1.00158 18 Ti 0.01032 1.34311 3.64451 19 O -0.08568 0.01893 -1.58728 20 O -1.28603 -1.67357 -0.06403 21 O 2.39276 -0.25254 1.87602 22 Ti -0.46730 0.26267 1.03146 23 Ti -0.00839 0.08018 -4.09620 24 O 0.01208 0.07247 -1.15377 25 O -0.01739 0.00328 3.91918 26 O -0.33879 0.01506 -0.74253 27 O 0.33647 -0.01760 -0.71681 28 Ti -0.06716 -0.00669 -0.75585 29 Ti 0.37314 0.18937 4.24622 30 O 0.06383 -0.03245 -1.24872 31 O -1.49327 0.14951 0.91904 32 O 2.30904 0.06154 -0.26407 33 Ti -0.32225 -0.13588 -0.73015 34 Ti -0.00173 0.01802 -4.39277 35 O -0.00398 -0.00039 -1.04164 36 O 0.02719 0.01135 3.97734 37 O -0.48457 -0.02452 -0.70018 38 O 0.47430 0.01282 -0.73758 39 Ti 0.07128 0.09160 -0.98867 40 Ti 0.30710 -0.39076 3.97438 41 O -0.03221 0.17290 -1.77652 42 O -1.62634 0.67586 -0.86860 43 O 1.82265 -0.29892 1.25700 44 Ti 0.84814 -0.61309 -0.53333 45 Ti -0.03854 -0.37947 -4.24416 46 O 0.00622 0.08132 -1.05766 47 O -0.03358 0.08844 4.11702 48 O -0.35433 -0.00036 -0.74171 49 O 0.38896 0.00799 -0.70378 50 Ti -0.04222 0.07614 -0.93623 51 Ti -0.36173 -0.00973 4.23769 52 O 0.06668 0.04594 -1.52070 53 O -1.61184 0.10244 1.18770 54 O 1.48529 0.00019 0.39468 55 Ti -0.42359 -0.37523 -1.14538 56 Ti 0.01343 -0.03491 -4.40609 57 O 0.00399 0.00243 -1.02008 58 O 0.01228 0.03035 4.07478 59 O -0.49712 -0.01922 -0.67795 60 O 0.48350 0.00068 -0.74290 61 Ti 0.06192 0.04750 -1.15313 62 Ti 0.29292 -0.82107 3.27433 63 O -0.06918 0.08235 -1.67303 64 O -2.39600 0.67976 0.98883 65 O 1.91957 0.56876 1.36749 66 Ti 0.23705 0.56356 -1.04189 67 Ti -0.02799 0.00485 -4.44892 68 O 0.00499 -0.06170 -1.04762 69 O -0.00548 -0.07078 4.01432 70 O -0.39347 -0.02119 -0.73900 71 O 0.41413 -0.01457 -0.69195 72 Ti -0.03875 -0.00032 -0.71363 73 Ti -0.28324 -1.18504 3.17237 74 O 0.08366 0.11499 -1.01842 75 O -2.01214 0.33917 1.65647 76 O 1.67543 0.53416 1.03685 77 Ti -0.39226 0.19660 -1.34660 78 Ti 0.01241 -0.00888 -4.44498 79 O -0.00297 -0.00190 -1.01267 80 O 0.04104 -0.02044 4.10325 81 O -0.49741 0.00236 -0.69040 82 O 0.49591 -0.01288 -0.75185 83 Ti 0.03815 -0.06559 -1.11064 84 Ti 0.04834 -0.06294 3.09755 85 O 0.00053 -0.39683 -1.84943 86 O -2.77823 0.01535 2.17899 87 O 2.77639 0.00423 2.23463 88 Pt -1.04594 0.14238 0.82093 89 Pt 0.28538 0.30209 0.10896 90 Pt -0.05108 -0.06543 0.39903 91 Pt -0.20045 0.40832 -0.48854 92 Pt -0.21715 -0.00785 -0.02059 93 Pt 0.44392 0.20335 0.02452 94 Pt 0.36008 -0.03582 -0.05920 95 Pt 0.44206 -0.30823 0.00315 96 Pt -0.13706 -0.12705 -0.04386 97 Pt -0.07970 -0.65639 0.06972 98 Pt 0.05212 0.01257 -0.11525 99 Pt -0.07695 -0.01183 -0.18731 100 Pt 0.27883 0.05370 -0.30355 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -2.5425 -0.0919 11.5446 89 Pt -3.4188 2.9708 11.6200 90 Pt -0.3167 1.9661 14.6582 91 Pt -0.9472 2.7420 12.2538 92 Pt 3.3980 -0.1238 11.6544 93 Pt -0.7062 -0.2531 13.3987 94 Pt 2.0032 -0.4863 13.8337 95 Pt 3.1277 5.9832 11.6348 96 Pt 3.1700 2.9361 11.7022 97 Pt 1.0423 1.1597 11.9316 98 Pt 0.7809 4.1765 15.3616 99 Pt 2.2200 2.0542 14.4143 100 Pt 1.1586 4.3503 12.8049 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt| | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:44:47 -566.21897 3 5 iter: 2 12:45:09 -2.4 -565.98777 3 3 iter: 3 12:45:30 -2.5 -566.01974 3 2 iter: 4 12:45:51 -2.6 -565.95806 3 2 iter: 5 12:46:12 -2.7 -565.92344 3 3 iter: 6 12:46:34 -2.7 -565.91595 2 3 iter: 7 12:46:55 -2.9 -565.93088 2 3 iter: 8 12:47:16 -3.0 -565.89278 2 2 iter: 9 12:47:37 -3.2 -565.89630 2 2 iter: 10 12:47:58 -3.4 -565.90247 2 2 iter: 11 12:48:19 -3.5 -565.89351 2 2 iter: 12 12:48:40 -3.6 -565.90330 2 2 iter: 13 12:49:01 -3.7 -565.90131 2 2 iter: 14 12:49:22 -3.9 -565.89657 2 2 iter: 15 12:49:42 -3.9 -565.89711 2 1 iter: 16 12:50:03 -4.1 -565.90343 2 2 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -172.06779 Potential: +113.54488 External: +0.00000 XC: -521.18916 Entropy (-ST): -1.90393 Local: +14.76061 ------------------------- Free Energy: -566.85539 Zero Kelvin: -565.90343 Fermi Level: -4.41239 Total Charge: 0.000000 electrons Dipole Moment: [-36.6838031 3.09003052 1.18393263] Forces in eV/Ang: 0 Ti -1.01672 -0.06139 0.95968 1 Ti 0.00531 0.32823 -4.28278 2 O -0.01869 -0.09116 -1.12707 3 O 0.09991 -0.00500 3.92941 4 O -0.39150 0.00024 -0.74446 5 O 0.38501 0.03322 -0.69358 6 Ti -0.05481 -0.08309 -0.92562 7 Ti -0.31693 1.13369 3.26106 8 O 0.04249 -0.10224 -1.51530 9 O -1.77779 -0.57179 1.37500 10 O 2.04273 -0.57859 1.25279 11 Ti -0.14718 0.28710 -0.77553 12 Ti -0.01446 0.01682 -4.42346 13 O 0.00642 0.00110 -1.03286 14 O 0.01193 -0.01721 4.04090 15 O -0.49774 0.02371 -0.68943 16 O 0.50467 0.00564 -0.73860 17 Ti 0.06474 -0.06052 -0.97851 18 Ti 0.21628 1.50028 3.70504 19 O -0.07955 0.01731 -1.55259 20 O -1.27411 -1.31957 0.31477 21 O 2.23704 -0.32655 1.74739 22 Ti -0.49553 0.10804 0.95816 23 Ti -0.00640 0.04996 -4.09217 24 O 0.01477 0.07991 -1.14947 25 O -0.03168 0.02853 3.94158 26 O -0.34918 0.01697 -0.74365 27 O 0.34061 -0.02267 -0.71846 28 Ti -0.06187 -0.00959 -0.73559 29 Ti 0.23409 0.20435 3.92458 30 O 0.06792 -0.00965 -1.25031 31 O -1.48192 0.11392 0.95427 32 O 2.30576 0.20541 -0.39190 33 Ti -0.32807 -0.15942 -0.74541 34 Ti -0.00575 0.01896 -4.39332 35 O -0.00320 -0.00058 -1.04124 36 O 0.02769 0.01231 3.97752 37 O -0.48248 -0.02336 -0.70246 38 O 0.47716 0.01461 -0.74126 39 Ti 0.06693 0.09281 -0.97795 40 Ti 0.58584 -0.58123 4.29903 41 O -0.06396 0.14486 -1.79332 42 O -1.66927 0.33520 -0.47482 43 O 1.78357 -0.17817 1.24592 44 Ti 0.70827 -0.62503 -0.59489 45 Ti -0.03739 -0.36989 -4.25964 46 O 0.00352 0.08095 -1.05508 47 O -0.02242 0.09099 4.12275 48 O -0.36201 -0.00206 -0.73912 49 O 0.39119 0.00147 -0.70166 50 Ti -0.03130 0.08101 -0.95708 51 Ti -0.27150 -0.01488 4.24106 52 O 0.06614 0.02121 -1.54663 53 O -1.58587 0.04815 1.13404 54 O 1.58637 0.09289 0.52580 55 Ti -0.46351 -0.36110 -1.11466 56 Ti 0.01710 -0.03632 -4.40739 57 O 0.00260 0.00131 -1.01955 58 O 0.01407 0.02710 4.07932 59 O -0.49837 -0.01411 -0.68002 60 O 0.47801 0.00118 -0.74256 61 Ti 0.05041 0.04806 -1.15162 62 Ti 0.31857 -0.92675 3.40998 63 O -0.06236 0.11005 -1.67721 64 O -2.31637 0.69126 0.98903 65 O 1.98573 0.52029 1.44141 66 Ti 0.16043 0.64032 -1.10650 67 Ti -0.02671 -0.00405 -4.46103 68 O 0.00641 -0.06533 -1.04356 69 O -0.00658 -0.08267 4.05096 70 O -0.40077 -0.01832 -0.73681 71 O 0.42104 -0.00968 -0.69298 72 Ti -0.03485 0.00133 -0.71946 73 Ti -0.27426 -1.17676 3.19795 74 O 0.08317 0.04656 -1.02040 75 O -1.97383 0.36273 1.58327 76 O 1.79993 0.45805 1.19576 77 Ti -0.34387 0.23758 -1.30498 78 Ti 0.01857 -0.00178 -4.44253 79 O -0.00255 -0.00226 -1.01439 80 O 0.03545 -0.02208 4.09134 81 O -0.49717 -0.00116 -0.69438 82 O 0.48885 -0.01773 -0.74914 83 Ti 0.03447 -0.06615 -1.09623 84 Ti 0.04432 -0.06237 3.09463 85 O -0.02803 -0.43926 -1.78272 86 O -2.76587 0.00604 2.16810 87 O 2.77614 -0.00472 2.22549 88 Pt -1.14769 0.20907 0.25284 89 Pt -0.06222 0.36140 -0.07479 90 Pt -0.21454 -0.06722 0.00720 91 Pt -0.26216 0.73014 -0.21066 92 Pt 0.30939 -0.06383 -0.49217 93 Pt 0.50506 0.01692 -0.17804 94 Pt -0.21850 -0.01964 0.57457 95 Pt 0.05369 -0.35180 -0.00515 96 Pt -0.15122 -0.06065 0.23175 97 Pt 0.27924 -0.70392 0.02068 98 Pt 0.28579 0.06537 -0.23318 99 Pt -0.18764 0.11978 -0.35206 100 Pt 0.32733 -0.04271 -0.24030 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.6271 -0.2849 11.5934 89 Pt -3.5319 3.0627 11.6506 90 Pt -0.5845 1.8566 14.7548 91 Pt -1.1414 2.4929 12.2521 92 Pt 3.2844 -0.1301 11.6452 93 Pt -1.1756 -0.2501 13.1718 94 Pt 1.7428 -0.6875 13.6813 95 Pt 3.2668 5.8703 11.6528 96 Pt 2.9056 2.7421 11.7042 97 Pt 0.7341 0.8186 11.8977 98 Pt 0.5213 4.1021 15.2665 99 Pt 1.9684 1.8814 14.3732 100 Pt 0.8800 4.2320 12.6317 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt Pt | | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | PtTi | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:51:07 -570.27768 5 10 iter: 2 12:51:29 -1.9 -566.88479 4 6 iter: 3 12:51:51 -2.0 -566.50220 3 4 iter: 4 12:52:14 -2.2 -565.96574 4 6 iter: 5 12:52:35 -2.2 -565.81637 3 3 iter: 6 12:52:56 -2.3 -565.77031 3 3 iter: 7 12:53:18 -2.4 -565.60805 3 3 iter: 8 12:53:39 -2.5 -565.61938 2 3 iter: 9 12:54:00 -2.7 -565.59816 3 3 iter: 10 12:54:22 -2.9 -565.58351 3 3 iter: 11 12:54:43 -3.0 -565.58191 3 2 iter: 12 12:55:04 -3.1 -565.58313 3 2 iter: 13 12:55:25 -3.2 -565.58077 2 2 iter: 14 12:55:46 -3.3 -565.58123 2 2 iter: 15 12:56:07 -3.5 -565.58159 2 2 iter: 16 12:56:27 -3.7 -565.58293 2 2 iter: 17 12:56:48 -3.9 -565.57916 2 1 iter: 18 12:57:09 -4.0 -565.58372 2 2 iter: 19 12:57:30 -4.1 -565.58305 2 1 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -188.21284 Potential: +127.67784 External: +0.00000 XC: -518.80715 Entropy (-ST): -1.97807 Local: +14.74814 ------------------------- Free Energy: -566.57208 Zero Kelvin: -565.58305 Fermi Level: -4.42650 Total Charge: 0.000000 electrons Dipole Moment: [-71.70119868 6.02967598 1.14167997] Forces in eV/Ang: 0 Ti -0.53800 -0.51276 0.05367 1 Ti 0.01256 0.53521 -4.20355 2 O -0.02346 -0.08560 -1.17573 3 O 0.11702 0.04586 3.78972 4 O -0.37852 -0.01393 -0.75524 5 O 0.36917 0.00422 -0.69634 6 Ti -0.06229 -0.08417 -0.86690 7 Ti -0.30395 1.08030 3.19871 8 O 0.03714 -0.16151 -1.51922 9 O -1.82828 -0.53388 1.39435 10 O 2.00082 -0.85149 1.02680 11 Ti -0.00801 0.21796 -0.52924 12 Ti -0.01227 0.01324 -4.39996 13 O 0.00378 0.00518 -1.04019 14 O 0.01722 -0.00490 3.99277 15 O -0.48005 0.02145 -0.68703 16 O 0.49433 0.00121 -0.74054 17 Ti 0.07231 -0.06387 -1.02995 18 Ti 0.51977 0.57012 2.57084 19 O -0.07777 0.05707 -1.42472 20 O -2.12176 -0.49971 1.31951 21 O 1.64298 -0.65123 1.01589 22 Ti -0.07300 0.04718 1.06266 23 Ti 0.01718 -0.15538 -4.02034 24 O 0.01572 0.12450 -1.14681 25 O -0.06499 0.07014 3.99214 26 O -0.34283 0.02642 -0.75355 27 O 0.30428 0.00331 -0.71830 28 Ti -0.05974 -0.01927 -0.69770 29 Ti -0.03155 0.28128 3.38803 30 O 0.09519 -0.02634 -1.20216 31 O -1.52370 0.12639 1.08239 32 O 2.07774 0.37148 -0.69932 33 Ti -0.27527 -0.19780 -0.73123 34 Ti -0.02208 0.00484 -4.37878 35 O -0.00088 0.00661 -1.04336 36 O 0.02869 0.01477 3.95961 37 O -0.45178 -0.00413 -0.69673 38 O 0.48194 0.01978 -0.75025 39 Ti 0.06488 0.05154 -1.10528 40 Ti 0.24014 -0.18976 4.37728 41 O -0.05952 -0.06640 -1.55684 42 O -2.74752 -0.25692 0.14083 43 O 1.62288 0.08270 0.86943 44 Ti 0.54327 -0.69001 -0.45111 45 Ti -0.02419 -0.35215 -4.30250 46 O -0.00397 0.08403 -1.06223 47 O -0.01133 0.09406 4.11021 48 O -0.36995 -0.01201 -0.72380 49 O 0.38054 -0.01225 -0.67607 50 Ti -0.01800 0.08657 -1.03933 51 Ti -0.23510 -0.05626 4.46462 52 O 0.05862 -0.04410 -1.65157 53 O -1.64731 -0.09841 1.13549 54 O 1.68121 0.19427 0.45642 55 Ti -0.49521 -0.33596 -1.07358 56 Ti 0.01099 -0.04796 -4.40980 57 O 0.00033 -0.00436 -1.01947 58 O 0.01554 0.02463 4.08601 59 O -0.48165 -0.02443 -0.66964 60 O 0.46782 -0.00246 -0.73552 61 Ti 0.03177 0.06130 -1.16128 62 Ti 0.35767 -0.84097 3.51468 63 O -0.05023 0.08221 -1.72069 64 O -2.35989 0.61158 1.01208 65 O 1.93362 0.52569 1.37673 66 Ti 0.34427 0.54605 -1.25432 67 Ti -0.01535 -0.03063 -4.50486 68 O 0.00786 -0.10798 -1.03969 69 O -0.03438 -0.10538 4.18305 70 O -0.40708 -0.00925 -0.72581 71 O 0.41254 0.00020 -0.67924 72 Ti -0.03700 0.01002 -0.75290 73 Ti -0.12339 -1.33890 3.60264 74 O 0.06565 -0.05625 -1.04432 75 O -2.03521 0.33673 1.50696 76 O 1.93725 0.46415 1.41205 77 Ti -0.24230 0.36510 -1.19302 78 Ti 0.02082 0.02933 -4.43361 79 O -0.00303 -0.00739 -1.02217 80 O 0.02071 -0.03487 4.03961 81 O -0.48402 0.00019 -0.69789 82 O 0.47379 -0.02021 -0.73775 83 Ti 0.03294 -0.04501 -1.12027 84 Ti 0.01317 -0.06936 3.20639 85 O -0.04470 -0.16321 -1.58860 86 O -2.76302 0.01231 2.14549 87 O 2.74654 -0.03634 2.20634 88 Pt 1.01518 0.72702 1.09073 89 Pt -0.22404 0.19372 -0.45951 90 Pt 0.00574 -0.38790 -0.69636 91 Pt 0.35129 0.79467 0.32721 92 Pt 0.46014 0.09926 -0.24335 93 Pt -0.81452 -0.10334 0.11118 94 Pt -0.26097 -0.29480 1.23178 95 Pt -0.42657 -0.22923 -0.23320 96 Pt 0.01816 0.30043 0.71535 97 Pt 1.09468 0.64945 -0.08585 98 Pt 0.53958 -0.20776 -0.74353 99 Pt -0.49180 0.13706 -0.50830 100 Pt 0.30894 -0.10803 -0.18872 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -2.9844 -0.1705 11.5645 89 Pt -3.4649 3.0083 11.6325 90 Pt -0.4258 1.9215 14.6976 91 Pt -1.0263 2.6405 12.2531 92 Pt 3.3517 -0.1264 11.6507 93 Pt -0.8974 -0.2519 13.3063 94 Pt 1.8971 -0.5683 13.7716 95 Pt 3.1844 5.9372 11.6421 96 Pt 3.0623 2.8571 11.7030 97 Pt 0.9167 1.0207 11.9178 98 Pt 0.6751 4.1462 15.3228 99 Pt 2.1175 1.9838 14.3976 100 Pt 1.0451 4.3021 12.7343 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt Pt| | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:58:31 -568.61767 3 6 iter: 2 12:58:54 -1.9 -570.63351 4 6 iter: 3 12:59:16 -1.9 -567.03293 2 5 iter: 4 12:59:37 -2.2 -566.41126 3 3 iter: 5 12:59:58 -2.4 -566.35001 3 3 iter: 6 13:00:20 -2.5 -566.25190 3 3 iter: 7 13:00:41 -2.5 -566.17965 2 3 iter: 8 13:01:02 -2.7 -566.31330 3 3 iter: 9 13:01:24 -2.6 -566.13914 3 3 iter: 10 13:01:45 -2.7 -566.16473 2 3 iter: 11 13:02:06 -3.0 -566.15716 2 2 iter: 12 13:02:27 -3.2 -566.14667 2 2 iter: 13 13:02:48 -3.3 -566.14973 2 2 iter: 14 13:03:08 -3.4 -566.14894 2 2 iter: 15 13:03:30 -3.6 -566.14766 2 2 iter: 16 13:03:50 -3.7 -566.14657 2 2 iter: 17 13:04:11 -3.9 -566.14715 2 2 iter: 18 13:04:32 -4.0 -566.14681 2 1 iter: 19 13:04:52 -4.1 -566.14793 2 1 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -182.74651 Potential: +122.67469 External: +0.00000 XC: -519.86583 Entropy (-ST): -1.93809 Local: +14.75877 ------------------------- Free Energy: -567.11697 Zero Kelvin: -566.14793 Fermi Level: -4.41806 Total Charge: 0.000000 electrons Dipole Moment: [-49.1334597 6.32587842 1.14688301] Forces in eV/Ang: 0 Ti -0.77211 -0.29780 0.53367 1 Ti 0.01362 0.40338 -4.26419 2 O -0.02283 -0.09023 -1.14225 3 O 0.12340 0.02499 3.89041 4 O -0.39389 -0.00611 -0.74848 5 O 0.38108 0.03132 -0.69925 6 Ti -0.05527 -0.08434 -0.89779 7 Ti -0.30630 1.10286 3.24042 8 O 0.04160 -0.13341 -1.52888 9 O -1.81026 -0.54022 1.38459 10 O 2.02187 -0.66865 1.16791 11 Ti -0.05336 0.23548 -0.71962 12 Ti -0.01734 0.01199 -4.41393 13 O 0.00707 0.00265 -1.03495 14 O 0.00866 -0.01229 4.02289 15 O -0.48829 0.02348 -0.69728 16 O 0.50175 0.00318 -0.73903 17 Ti 0.07084 -0.06615 -0.97562 18 Ti 0.20071 1.04660 2.85560 19 O -0.06216 0.04598 -1.44417 20 O -1.48098 -0.83191 0.83649 21 O 1.98020 -0.45572 1.49738 22 Ti -0.34526 0.11534 0.98192 23 Ti 0.00767 -0.02363 -4.07886 24 O 0.01631 0.09445 -1.14549 25 O -0.05153 0.03892 3.97715 26 O -0.35457 0.02193 -0.74675 27 O 0.32725 -0.02381 -0.72281 28 Ti -0.05777 -0.01335 -0.72517 29 Ti 0.11779 0.25764 3.71110 30 O 0.07302 -0.02033 -1.22838 31 O -1.50839 0.10763 1.01331 32 O 2.24199 0.31285 -0.52857 33 Ti -0.28887 -0.19293 -0.73621 34 Ti -0.01769 0.01771 -4.38776 35 O -0.00161 0.00050 -1.04235 36 O 0.02687 0.01309 3.96671 37 O -0.46591 -0.01354 -0.70542 38 O 0.48022 0.01698 -0.74495 39 Ti 0.06259 0.08350 -1.00693 40 Ti 0.51003 -0.38699 4.17640 41 O -0.10186 0.07195 -1.67278 42 O -2.11600 -0.06921 -0.06410 43 O 1.69114 -0.05703 1.10718 44 Ti 0.62165 -0.64539 -0.53440 45 Ti -0.02779 -0.35232 -4.27889 46 O -0.00207 0.08218 -1.05741 47 O -0.01558 0.09305 4.10956 48 O -0.37224 -0.00719 -0.73163 49 O 0.38674 -0.01315 -0.69177 50 Ti -0.02126 0.08439 -0.99439 51 Ti -0.21604 -0.01728 4.33439 52 O 0.05689 -0.01389 -1.60094 53 O -1.63150 -0.00448 1.14219 54 O 1.59914 0.11240 0.52181 55 Ti -0.47062 -0.34579 -1.10159 56 Ti 0.01514 -0.04144 -4.40705 57 O 0.00091 -0.00120 -1.01922 58 O 0.01425 0.02512 4.08244 59 O -0.49006 -0.01648 -0.67863 60 O 0.47290 -0.00155 -0.73947 61 Ti 0.03363 0.05880 -1.15793 62 Ti 0.33569 -0.86108 3.42973 63 O -0.05483 0.09016 -1.70076 64 O -2.31030 0.65403 1.00151 65 O 1.96746 0.52544 1.42163 66 Ti 0.21630 0.59681 -1.19217 67 Ti -0.01891 -0.02947 -4.47806 68 O 0.00744 -0.07588 -1.03924 69 O -0.02076 -0.08915 4.11766 70 O -0.41062 -0.01326 -0.73206 71 O 0.42102 0.00205 -0.69172 72 Ti -0.03296 0.00465 -0.73625 73 Ti -0.21010 -1.23617 3.37552 74 O 0.07291 0.00396 -1.02892 75 O -2.00782 0.34409 1.55393 76 O 1.85713 0.47627 1.29573 77 Ti -0.26042 0.32064 -1.25284 78 Ti 0.02218 0.01144 -4.43784 79 O -0.00258 -0.00298 -1.01759 80 O 0.02640 -0.02728 4.06710 81 O -0.49176 -0.00528 -0.69886 82 O 0.48134 -0.01855 -0.74340 83 Ti 0.03384 -0.06427 -1.07985 84 Ti 0.02875 -0.09699 3.11737 85 O -0.05481 -0.36581 -1.60641 86 O -2.76066 0.01044 2.15652 87 O 2.76007 -0.02057 2.22020 88 Pt -0.26347 0.45178 0.99717 89 Pt -0.13512 0.29370 -0.24718 90 Pt -0.08423 -0.23626 -0.25203 91 Pt 0.03823 0.72276 -0.03782 92 Pt 0.40420 -0.00506 -0.44543 93 Pt 0.11403 0.04853 -0.30820 94 Pt -0.37188 -0.03282 0.80446 95 Pt -0.18172 -0.35135 -0.08042 96 Pt -0.10332 0.08177 0.41379 97 Pt 0.42858 -0.26044 -0.02045 98 Pt 0.41263 -0.04433 -0.43851 99 Pt -0.34822 0.11639 -0.36878 100 Pt 0.39065 -0.02786 -0.21695 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.1169 -0.0521 11.7029 89 Pt -3.4566 3.0954 11.6278 90 Pt -0.4159 1.9352 14.6322 91 Pt -0.9921 2.7406 12.2191 92 Pt 3.3876 -0.1418 11.6328 93 Pt -0.8285 -0.2593 13.2373 94 Pt 2.0060 -0.5708 13.8868 95 Pt 3.3285 5.9160 11.6363 96 Pt 3.0832 2.8375 11.7076 97 Pt 0.9453 0.9860 11.9058 98 Pt 0.7355 4.1636 15.2439 99 Pt 2.1414 2.0168 14.3265 100 Pt 1.0711 4.3340 12.6553 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt| | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O PtTi O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:05:54 -567.01159 3 5 iter: 2 13:06:15 -2.3 -566.51366 3 3 iter: 3 13:06:36 -2.6 -566.43605 3 2 iter: 4 13:06:57 -2.7 -566.43257 3 2 iter: 5 13:07:18 -2.8 -566.38992 3 2 iter: 6 13:07:39 -2.8 -566.40342 3 2 iter: 7 13:08:01 -2.9 -566.39499 3 3 iter: 8 13:08:22 -3.1 -566.38378 3 3 iter: 9 13:08:43 -3.2 -566.38832 2 2 iter: 10 13:09:04 -3.4 -566.38906 2 2 iter: 11 13:09:25 -3.5 -566.38846 2 2 iter: 12 13:09:46 -3.6 -566.38874 2 2 iter: 13 13:10:07 -3.7 -566.38724 2 2 iter: 14 13:10:27 -3.9 -566.38772 2 2 iter: 15 13:10:48 -4.1 -566.38677 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -194.45417 Potential: +133.07872 External: +0.00000 XC: -518.73335 Entropy (-ST): -1.97288 Local: +14.70847 ------------------------- Free Energy: -567.37321 Zero Kelvin: -566.38677 Fermi Level: -4.42062 Total Charge: 0.000000 electrons Dipole Moment: [-43.40498908 -1.86820821 1.14750673] Forces in eV/Ang: 0 Ti -0.71313 -0.25935 0.53463 1 Ti 0.00843 0.43980 -4.26981 2 O -0.02312 -0.09817 -1.14697 3 O 0.13038 0.02484 3.87655 4 O -0.39227 -0.00803 -0.74767 5 O 0.38219 0.01818 -0.68443 6 Ti -0.05376 -0.08284 -0.88503 7 Ti -0.31879 1.02531 3.08648 8 O 0.04285 -0.14733 -1.51613 9 O -1.75962 -0.56470 1.34369 10 O 2.02748 -0.69495 1.15532 11 Ti -0.14027 0.27577 -0.68321 12 Ti -0.01346 0.01153 -4.41848 13 O 0.00664 0.00153 -1.03447 14 O 0.01267 -0.01735 4.01796 15 O -0.48630 0.01454 -0.68170 16 O 0.49794 0.00262 -0.74073 17 Ti 0.07497 -0.05606 -1.05380 18 Ti 0.34169 1.32841 4.01101 19 O -0.06334 0.07804 -1.55958 20 O -1.85478 -0.63904 1.14770 21 O 2.10409 -0.40614 1.54372 22 Ti -0.34435 0.07008 0.93769 23 Ti 0.00466 -0.01872 -4.06109 24 O 0.01918 0.09870 -1.15155 25 O -0.06469 0.03939 3.98114 26 O -0.35119 0.02011 -0.74739 27 O 0.32168 -0.01279 -0.71912 28 Ti -0.05493 -0.01140 -0.71838 29 Ti 0.13635 0.28460 3.66387 30 O 0.05781 0.00153 -1.20903 31 O -1.46166 0.11990 0.97013 32 O 2.31788 0.33289 -0.51757 33 Ti -0.33323 -0.16435 -0.70584 34 Ti -0.01665 0.02325 -4.38709 35 O -0.00237 0.00002 -1.04342 36 O 0.02993 0.01135 3.95483 37 O -0.46290 -0.00070 -0.69939 38 O 0.47819 0.01693 -0.74856 39 Ti 0.06657 0.06353 -1.01065 40 Ti 0.58703 -0.46628 4.49096 41 O -0.10246 0.06903 -1.59577 42 O -2.20856 -0.18662 0.01691 43 O 1.72794 -0.07853 1.11331 44 Ti 0.49463 -0.65082 -0.52562 45 Ti -0.02902 -0.37703 -4.27324 46 O -0.00419 0.09315 -1.05963 47 O -0.00286 0.09905 4.11837 48 O -0.37047 -0.00710 -0.72959 49 O 0.38610 -0.01013 -0.69431 50 Ti -0.01586 0.08373 -1.00920 51 Ti -0.12482 -0.08712 4.23336 52 O 0.05840 -0.01885 -1.62022 53 O -1.55993 -0.05466 1.04293 54 O 1.72252 0.15336 0.61692 55 Ti -0.49768 -0.37072 -1.04344 56 Ti 0.01534 -0.04323 -4.40236 57 O 0.00148 0.00137 -1.02082 58 O 0.01345 0.02764 4.07115 59 O -0.48993 -0.01095 -0.68150 60 O 0.46960 -0.00313 -0.73898 61 Ti 0.03120 0.04924 -1.14164 62 Ti 0.36716 -0.76124 3.12021 63 O -0.05651 0.11379 -1.65456 64 O -2.28781 0.71606 0.90566 65 O 1.93272 0.52700 1.38065 66 Ti 0.27727 0.53252 -1.23029 67 Ti -0.01657 -0.04777 -4.49600 68 O 0.00837 -0.08076 -1.03687 69 O -0.02610 -0.08764 4.15912 70 O -0.41340 -0.00718 -0.72938 71 O 0.42112 0.00166 -0.68258 72 Ti -0.03035 0.00245 -0.73917 73 Ti -0.16931 -1.19141 3.38317 74 O 0.07050 -0.04656 -1.01390 75 O -1.96936 0.39414 1.48899 76 O 1.95816 0.42683 1.41622 77 Ti -0.32151 0.26795 -1.23248 78 Ti 0.02002 0.00624 -4.43836 79 O -0.00304 -0.00281 -1.01803 80 O 0.03275 -0.02306 4.06300 81 O -0.48730 -0.00547 -0.69213 82 O 0.47801 -0.01876 -0.74319 83 Ti 0.03113 -0.05005 -1.15312 84 Ti 0.01787 0.00959 3.18423 85 O -0.05112 -0.21758 -1.75954 86 O -2.74921 0.01044 2.15451 87 O 2.76862 -0.01697 2.20730 88 Pt 0.03805 -0.09028 -0.28737 89 Pt -0.03285 -0.04287 -0.03461 90 Pt 0.07706 -0.17362 -0.17553 91 Pt 0.20375 0.23447 -0.17467 92 Pt 0.03645 -0.01975 0.11715 93 Pt -0.30796 -0.21835 -0.01900 94 Pt -0.55906 0.33369 0.02262 95 Pt -0.45191 -0.26761 0.00306 96 Pt -0.04222 0.09885 0.36638 97 Pt 0.51134 0.26422 0.05137 98 Pt 0.28366 -0.13449 -0.42235 99 Pt -0.28768 0.02676 -0.23771 100 Pt 0.47449 0.19127 -0.28158 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.0779 -0.0399 11.6526 89 Pt -3.5042 3.1237 11.6161 90 Pt -0.4057 1.9333 14.5586 91 Pt -0.9785 2.7958 12.1467 92 Pt 3.4165 -0.1284 11.6383 93 Pt -0.8380 -0.2995 13.2043 94 Pt 1.9579 -0.5424 13.9197 95 Pt 3.3095 5.9138 11.6151 96 Pt 3.1036 2.8729 11.7298 97 Pt 0.9852 1.0208 11.8912 98 Pt 0.7922 4.1634 15.1833 99 Pt 2.1286 2.0415 14.2765 100 Pt 1.1030 4.3783 12.6106 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt| | | | | Pt | Pt Pt | | | | | Pt Pt | | Pt| O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:11:50 -566.74833 3 5 iter: 2 13:12:11 -2.5 -566.60391 3 3 iter: 3 13:12:32 -2.8 -566.55849 2 2 iter: 4 13:12:53 -2.9 -566.57096 3 2 iter: 5 13:13:14 -3.0 -566.55597 2 2 iter: 6 13:13:35 -3.1 -566.56226 2 2 iter: 7 13:13:56 -3.2 -566.55095 2 2 iter: 8 13:14:17 -3.3 -566.55257 2 2 iter: 9 13:14:38 -3.5 -566.55110 2 2 iter: 10 13:14:59 -3.6 -566.54888 2 2 iter: 11 13:15:20 -3.8 -566.55063 2 2 iter: 12 13:15:41 -3.9 -566.54860 2 2 iter: 13 13:16:02 -4.0 -566.55003 2 2 iter: 14 13:16:22 -4.1 -566.55083 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -189.20838 Potential: +128.55492 External: +0.00000 XC: -519.61754 Entropy (-ST): -1.95557 Local: +14.69795 ------------------------- Free Energy: -567.52861 Zero Kelvin: -566.55083 Fermi Level: -4.41156 Total Charge: 0.000000 electrons Dipole Moment: [-40.86898924 -1.07053074 1.18299349] Forces in eV/Ang: 0 Ti -0.80782 -0.29721 0.55540 1 Ti 0.00858 0.43148 -4.27693 2 O -0.02336 -0.10527 -1.14343 3 O 0.13238 0.01891 3.89230 4 O -0.39070 -0.00976 -0.74477 5 O 0.38049 0.02311 -0.68423 6 Ti -0.05231 -0.08142 -0.91521 7 Ti -0.31146 1.01810 3.16204 8 O 0.04620 -0.11593 -1.51791 9 O -1.77266 -0.56721 1.34285 10 O 2.06566 -0.66661 1.18708 11 Ti -0.12977 0.28777 -0.68520 12 Ti -0.01481 0.01319 -4.41722 13 O 0.00718 0.00056 -1.03564 14 O 0.01033 -0.01946 4.01741 15 O -0.48521 0.01828 -0.68269 16 O 0.49694 0.00283 -0.73899 17 Ti 0.07597 -0.05672 -1.05279 18 Ti 0.33217 1.25385 3.78864 19 O -0.06246 0.08517 -1.54483 20 O -1.80194 -0.68543 1.08409 21 O 2.10498 -0.41095 1.55194 22 Ti -0.37147 0.16459 0.85687 23 Ti 0.00345 0.02093 -4.05318 24 O 0.01960 0.09359 -1.15903 25 O -0.06972 0.02679 3.95884 26 O -0.34590 0.02026 -0.74539 27 O 0.31822 -0.01967 -0.72240 28 Ti -0.05649 -0.01320 -0.73213 29 Ti 0.22627 0.31748 3.83391 30 O 0.04707 -0.00007 -1.17084 31 O -1.48043 0.12505 0.95059 32 O 2.36592 0.29704 -0.45968 33 Ti -0.30382 -0.15705 -0.68414 34 Ti -0.01679 0.02507 -4.38319 35 O -0.00246 -0.00047 -1.04515 36 O 0.02797 0.01022 3.95076 37 O -0.46259 -0.00308 -0.70182 38 O 0.47531 0.01736 -0.74624 39 Ti 0.06887 0.07187 -0.99077 40 Ti 0.57794 -0.36399 4.31870 41 O -0.10737 0.08172 -1.56185 42 O -2.16158 -0.21473 -0.06025 43 O 1.70426 -0.10468 1.09148 44 Ti 0.49236 -0.64795 -0.49897 45 Ti -0.02994 -0.39775 -4.25222 46 O -0.00460 0.10018 -1.06186 47 O -0.00186 0.10298 4.12274 48 O -0.36581 -0.00312 -0.73000 49 O 0.38179 -0.01065 -0.69801 50 Ti -0.01837 0.08046 -1.00642 51 Ti -0.11005 -0.17629 4.02597 52 O 0.06024 -0.02389 -1.60679 53 O -1.55847 -0.04092 1.04129 54 O 1.74008 0.12616 0.59638 55 Ti -0.46764 -0.39689 -1.05284 56 Ti 0.01528 -0.04457 -4.39696 57 O 0.00157 0.00252 -1.02180 58 O 0.01188 0.03058 4.06819 59 O -0.48967 -0.01234 -0.68441 60 O 0.46992 -0.00228 -0.73838 61 Ti 0.03251 0.04937 -1.13676 62 Ti 0.37458 -0.68437 2.96606 63 O -0.05779 0.10890 -1.63620 64 O -2.33201 0.76478 0.85273 65 O 1.86385 0.56877 1.31661 66 Ti 0.25704 0.52849 -1.22469 67 Ti -0.01836 -0.05735 -4.49372 68 O 0.00836 -0.07693 -1.03818 69 O -0.02379 -0.08468 4.15757 70 O -0.41066 -0.00820 -0.72865 71 O 0.41921 0.00357 -0.68419 72 Ti -0.03054 0.00503 -0.74513 73 Ti -0.19380 -1.09803 3.22805 74 O 0.06999 -0.01676 -0.99903 75 O -1.97579 0.39670 1.50222 76 O 1.94783 0.43695 1.40119 77 Ti -0.31133 0.26575 -1.24489 78 Ti 0.02073 0.00280 -4.43580 79 O -0.00293 -0.00198 -1.01846 80 O 0.03255 -0.02295 4.06682 81 O -0.48712 -0.00500 -0.69408 82 O 0.47797 -0.01835 -0.74316 83 Ti 0.03160 -0.05692 -1.14579 84 Ti 0.01985 0.00371 3.18445 85 O -0.05224 -0.21246 -1.73449 86 O -2.74527 0.00945 2.15727 87 O 2.76531 -0.01230 2.21031 88 Pt -0.13556 -0.11726 0.18651 89 Pt 0.37965 -0.18163 0.11760 90 Pt -0.16425 -0.13170 -0.19884 91 Pt 0.05018 0.19740 0.07272 92 Pt -0.12451 -0.06877 0.19833 93 Pt 0.19239 0.21931 -0.26663 94 Pt -0.45787 0.25301 -0.28227 95 Pt -0.33319 -0.17204 0.29203 96 Pt 0.07822 -0.15017 0.03370 97 Pt 0.05239 -0.01397 0.20469 98 Pt 0.04790 -0.06574 -0.29101 99 Pt 0.13463 -0.09753 -0.09285 100 Pt 0.20489 0.29520 -0.34219 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.1581 -0.0609 11.6483 89 Pt -3.5022 3.1309 11.6137 90 Pt -0.4471 1.9080 14.4861 91 Pt -0.9646 2.8381 12.1006 92 Pt 3.4234 -0.1323 11.6333 93 Pt -0.8781 -0.3188 13.1347 94 Pt 1.8618 -0.5370 13.8882 95 Pt 3.2631 5.9087 11.6114 96 Pt 3.1081 2.8609 11.7450 97 Pt 0.9843 1.0106 11.8846 98 Pt 0.8229 4.1494 15.0841 99 Pt 2.1018 2.0403 14.2382 100 Pt 1.1142 4.4126 12.5460 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | Pt| | | | | Pt | Pt Pt | | | | | | Pt | | PPt O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti PtO | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:17:24 -566.80726 3 5 iter: 2 13:17:46 -2.3 -567.59278 3 5 iter: 3 13:18:07 -2.3 -566.78817 3 3 iter: 4 13:18:28 -2.8 -566.68640 2 2 iter: 5 13:18:49 -3.0 -566.68223 3 2 iter: 6 13:19:10 -3.0 -566.71166 3 2 iter: 7 13:19:31 -3.1 -566.69959 3 2 iter: 8 13:19:52 -3.2 -566.67406 2 2 iter: 9 13:20:13 -3.2 -566.69066 2 2 iter: 10 13:20:34 -3.5 -566.69322 2 2 iter: 11 13:20:55 -3.7 -566.68595 2 2 iter: 12 13:21:16 -3.8 -566.68822 2 2 iter: 13 13:21:37 -3.9 -566.68777 2 2 iter: 14 13:21:57 -4.1 -566.68860 2 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -177.20064 Potential: +117.72548 External: +0.00000 XC: -520.95565 Entropy (-ST): -1.96561 Local: +14.72502 ------------------------- Free Energy: -567.67140 Zero Kelvin: -566.68860 Fermi Level: -4.40285 Total Charge: 0.000000 electrons Dipole Moment: [-40.70038864 1.61146589 1.21688032] Forces in eV/Ang: 0 Ti -0.81186 -0.35700 0.50368 1 Ti 0.00842 0.43935 -4.27758 2 O -0.02393 -0.11039 -1.14563 3 O 0.13406 0.01690 3.89790 4 O -0.38824 -0.01092 -0.74504 5 O 0.37847 0.02111 -0.68427 6 Ti -0.05434 -0.08093 -0.92359 7 Ti -0.31854 0.94917 3.10563 8 O 0.04980 -0.10628 -1.51041 9 O -1.77587 -0.56820 1.33638 10 O 2.06576 -0.67242 1.17949 11 Ti -0.12792 0.27439 -0.66490 12 Ti -0.01427 0.01459 -4.41641 13 O 0.00699 0.00147 -1.03670 14 O 0.00925 -0.01799 4.00928 15 O -0.48601 0.01838 -0.68237 16 O 0.49750 0.00455 -0.73895 17 Ti 0.07822 -0.05788 -1.05901 18 Ti 0.31927 1.14655 3.65073 19 O -0.06387 0.08633 -1.53558 20 O -1.86124 -0.63969 1.12682 21 O 2.08015 -0.42132 1.51705 22 Ti -0.31459 0.18359 0.73622 23 Ti 0.00415 0.03921 -4.03948 24 O 0.02030 0.09399 -1.16484 25 O -0.08191 0.02512 3.94802 26 O -0.34006 0.02042 -0.74615 27 O 0.31147 -0.01684 -0.72294 28 Ti -0.06027 -0.01561 -0.74461 29 Ti 0.26515 0.37802 3.86566 30 O 0.04175 -0.00703 -1.14841 31 O -1.48394 0.12547 0.93974 32 O 2.36080 0.29832 -0.42362 33 Ti -0.29924 -0.16216 -0.68098 34 Ti -0.01793 0.02134 -4.38338 35 O -0.00251 0.00072 -1.04534 36 O 0.02752 0.01080 3.95103 37 O -0.46155 -0.00066 -0.70101 38 O 0.47580 0.01736 -0.74518 39 Ti 0.07264 0.06885 -1.00633 40 Ti 0.56732 -0.30389 4.25241 41 O -0.10290 0.05365 -1.53278 42 O -2.25445 -0.30570 -0.02783 43 O 1.71148 -0.10075 1.08468 44 Ti 0.47934 -0.62077 -0.45437 45 Ti -0.02874 -0.41687 -4.24026 46 O -0.00604 0.10611 -1.06494 47 O -0.00001 0.10488 4.12781 48 O -0.36148 -0.00158 -0.72838 49 O 0.37656 -0.01185 -0.69708 50 Ti -0.02208 0.07929 -1.01698 51 Ti -0.08065 -0.22884 3.99745 52 O 0.05835 -0.03987 -1.60426 53 O -1.60162 -0.01735 1.07406 54 O 1.75704 0.08629 0.58120 55 Ti -0.43707 -0.39373 -1.07642 56 Ti 0.01479 -0.04519 -4.39943 57 O 0.00128 0.00144 -1.02158 58 O 0.01079 0.03130 4.07006 59 O -0.48953 -0.01546 -0.68343 60 O 0.47075 -0.00385 -0.73621 61 Ti 0.03428 0.05150 -1.13704 62 Ti 0.36184 -0.64539 2.90808 63 O -0.05702 0.10261 -1.63658 64 O -2.36471 0.80465 0.80928 65 O 1.85593 0.57285 1.31046 66 Ti 0.28498 0.50424 -1.22409 67 Ti -0.01897 -0.06464 -4.49676 68 O 0.00879 -0.07794 -1.03899 69 O -0.02573 -0.08337 4.16276 70 O -0.40825 -0.00877 -0.72739 71 O 0.41719 0.00369 -0.68372 72 Ti -0.03319 0.00760 -0.75065 73 Ti -0.20802 -1.05484 3.17811 74 O 0.06856 -0.00824 -0.98248 75 O -2.01713 0.36557 1.54086 76 O 1.92112 0.46020 1.37503 77 Ti -0.29071 0.28590 -1.24141 78 Ti 0.02166 0.00568 -4.43766 79 O -0.00311 -0.00291 -1.01872 80 O 0.03125 -0.02559 4.06435 81 O -0.48806 -0.00415 -0.69490 82 O 0.47908 -0.01702 -0.74161 83 Ti 0.03271 -0.05641 -1.14660 84 Ti 0.01737 0.00404 3.19416 85 O -0.04925 -0.18253 -1.71853 86 O -2.74170 0.00336 2.15655 87 O 2.76041 -0.01690 2.21134 88 Pt 0.02441 -0.06781 0.26809 89 Pt 0.34649 -0.23366 0.16081 90 Pt -0.02211 0.03629 0.01574 91 Pt 0.02641 0.16503 0.16745 92 Pt -0.11229 -0.05083 0.27423 93 Pt 0.00692 0.14189 -0.29792 94 Pt -0.30549 -0.00257 -0.13526 95 Pt -0.08159 -0.07811 0.33998 96 Pt 0.10891 -0.18277 -0.11644 97 Pt 0.03224 0.20085 -0.11047 98 Pt -0.22712 0.03075 0.00374 99 Pt 0.30117 -0.28726 0.00824 100 Pt 0.07092 0.37754 -0.50926 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2720 -0.0943 11.6544 89 Pt -3.4725 3.1060 11.6280 90 Pt -0.4638 1.8725 14.3923 91 Pt -0.9147 2.9287 12.0442 92 Pt 3.4426 -0.1321 11.6396 93 Pt -0.9349 -0.3389 12.9912 94 Pt 1.7169 -0.5426 13.8343 95 Pt 3.2737 5.9312 11.6069 96 Pt 3.1534 2.8410 11.7542 97 Pt 0.9968 1.0215 11.8310 98 Pt 0.8360 4.1558 14.9085 99 Pt 2.0986 2.0299 14.1567 100 Pt 1.1617 4.5232 12.4017 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt Pt| | | | | Pt | Pt Pt | | | | | | Pt | | PPt O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti Pt | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:22:59 -567.06739 3 5 iter: 2 13:23:20 -2.5 -566.92430 3 3 iter: 3 13:23:41 -2.7 -566.95105 3 2 iter: 4 13:24:03 -2.8 -566.90706 2 2 iter: 5 13:24:24 -2.9 -566.90780 2 2 iter: 6 13:24:45 -2.9 -566.89853 3 3 iter: 7 13:25:07 -3.0 -566.90484 3 3 iter: 8 13:25:28 -3.2 -566.88758 2 2 iter: 9 13:25:49 -3.4 -566.89074 2 2 iter: 10 13:26:10 -3.6 -566.89133 2 2 iter: 11 13:26:31 -3.7 -566.88798 2 2 iter: 12 13:26:52 -3.8 -566.89006 2 2 iter: 13 13:27:13 -3.9 -566.88913 2 2 iter: 14 13:27:34 -4.0 -566.88777 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -166.68813 Potential: +108.24733 External: +0.00000 XC: -522.19895 Entropy (-ST): -1.96366 Local: +14.73381 ------------------------- Free Energy: -567.86960 Zero Kelvin: -566.88777 Fermi Level: -4.40002 Total Charge: 0.000000 electrons Dipole Moment: [-40.26022477 4.98087999 1.24287502] Forces in eV/Ang: 0 Ti -0.98766 -0.57021 0.39359 1 Ti 0.00562 0.45729 -4.27164 2 O -0.02362 -0.11622 -1.14893 3 O 0.14417 0.02294 3.91086 4 O -0.38117 -0.01380 -0.74404 5 O 0.37499 0.01536 -0.68577 6 Ti -0.05421 -0.08034 -0.93613 7 Ti -0.31426 0.89033 3.12679 8 O 0.04633 -0.09077 -1.48371 9 O -1.77913 -0.56863 1.32894 10 O 2.08629 -0.66792 1.17517 11 Ti -0.16690 0.27331 -0.64451 12 Ti -0.01174 0.01920 -4.41260 13 O 0.00668 0.00223 -1.03819 14 O 0.00858 -0.01724 4.00019 15 O -0.48657 0.01656 -0.68175 16 O 0.49457 0.00655 -0.73931 17 Ti 0.08025 -0.05788 -1.05747 18 Ti 0.33314 1.01833 3.51575 19 O -0.07546 0.06143 -1.53075 20 O -1.96193 -0.58420 1.15989 21 O 2.05608 -0.42086 1.47634 22 Ti -0.37445 0.14446 0.53851 23 Ti 0.00080 0.05390 -4.02076 24 O 0.02068 0.09403 -1.17286 25 O -0.08293 0.03466 3.95130 26 O -0.32996 0.02043 -0.74377 27 O 0.30224 -0.01067 -0.72316 28 Ti -0.06317 -0.01834 -0.77741 29 Ti 0.46588 0.42922 3.91115 30 O 0.01466 0.00072 -1.12504 31 O -1.47388 0.09977 0.89427 32 O 2.42069 0.34726 -0.46071 33 Ti -0.32062 -0.14920 -0.67301 34 Ti -0.01890 0.01389 -4.38188 35 O -0.00248 0.00316 -1.04524 36 O 0.02841 0.01144 3.95704 37 O -0.45980 0.00168 -0.69817 38 O 0.47392 0.01782 -0.74273 39 Ti 0.07846 0.06147 -1.03915 40 Ti 0.59313 -0.18379 4.23494 41 O -0.08980 0.00828 -1.52173 42 O -2.35743 -0.39075 0.00842 43 O 1.73528 -0.10765 1.09564 44 Ti 0.41235 -0.50827 -0.35104 45 Ti -0.02963 -0.43533 -4.22833 46 O -0.00769 0.11470 -1.07068 47 O 0.00928 0.10013 4.13936 48 O -0.35243 0.00037 -0.72481 49 O 0.36773 -0.01153 -0.69276 50 Ti -0.02662 0.07867 -1.02527 51 Ti 0.02968 -0.33350 3.99958 52 O 0.05659 -0.05205 -1.60027 53 O -1.62851 0.01049 1.07062 54 O 1.89853 0.06598 0.60492 55 Ti -0.40859 -0.39950 -1.09162 56 Ti 0.01399 -0.04541 -4.40237 57 O 0.00144 0.00005 -1.02161 58 O 0.01084 0.03244 4.07176 59 O -0.48816 -0.01870 -0.67953 60 O 0.46979 -0.00593 -0.73215 61 Ti 0.03845 0.05216 -1.14521 62 Ti 0.29633 -0.71788 3.09470 63 O -0.05295 0.09734 -1.66059 64 O -2.41655 0.85001 0.74246 65 O 1.89285 0.55696 1.33570 66 Ti 0.30454 0.47758 -1.20899 67 Ti -0.02065 -0.07878 -4.49776 68 O 0.00973 -0.07917 -1.04068 69 O -0.02620 -0.08181 4.17549 70 O -0.40308 -0.00710 -0.72482 71 O 0.41255 0.00377 -0.68142 72 Ti -0.03727 0.01176 -0.75762 73 Ti -0.24145 -0.93894 3.06664 74 O 0.06340 -0.01457 -0.96726 75 O -2.03634 0.34715 1.56090 76 O 1.91985 0.45546 1.35935 77 Ti -0.28257 0.29049 -1.23916 78 Ti 0.02163 0.00945 -4.43824 79 O -0.00347 -0.00484 -1.01878 80 O 0.03064 -0.02814 4.06542 81 O -0.48813 -0.00215 -0.69398 82 O 0.48021 -0.01548 -0.73872 83 Ti 0.03436 -0.05233 -1.15015 84 Ti 0.01646 -0.00495 3.21151 85 O -0.04383 -0.14411 -1.70244 86 O -2.72971 -0.01186 2.14829 87 O 2.75668 -0.01701 2.20885 88 Pt 0.11301 -0.02426 0.24897 89 Pt 0.27531 -0.15918 -0.01228 90 Pt 0.02813 0.05738 -0.03055 91 Pt -0.04135 0.17624 0.42341 92 Pt -0.16909 -0.06791 0.25514 93 Pt -0.00316 0.23742 -0.30567 94 Pt -0.20438 -0.15381 -0.04788 95 Pt 0.30130 0.12806 0.32574 96 Pt 0.00672 -0.02215 -0.27709 97 Pt 0.05010 0.28165 -0.09677 98 Pt -0.28468 0.02257 0.01827 99 Pt 0.38079 -0.32170 0.19765 100 Pt -0.22023 0.16529 -0.45543 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3965 -0.1308 11.6611 89 Pt -3.4400 3.0788 11.6436 90 Pt -0.4821 1.8338 14.2897 91 Pt -0.8601 3.0277 11.9825 92 Pt 3.4636 -0.1319 11.6465 93 Pt -0.9970 -0.3608 12.8343 94 Pt 1.5585 -0.5488 13.7753 95 Pt 3.2853 5.9558 11.6020 96 Pt 3.2030 2.8192 11.7642 97 Pt 1.0104 1.0335 11.7723 98 Pt 0.8503 4.1628 14.7163 99 Pt 2.0951 2.0186 14.0676 100 Pt 1.2137 4.6442 12.2439 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | | Pt Pt | | Pt| | | | | | Pt O Pt Ti O O TiPt O | | Ti| Ti | | O Pt Ti O O Pt Ti Pt | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:28:36 -567.15968 3 5 iter: 2 13:28:57 -2.5 -566.96618 3 3 iter: 3 13:29:18 -2.7 -567.01149 3 2 iter: 4 13:29:39 -2.7 -566.95891 3 2 iter: 5 13:30:01 -2.8 -566.94074 3 3 iter: 6 13:30:22 -2.8 -566.93359 3 3 iter: 7 13:30:44 -3.0 -566.94609 3 3 iter: 8 13:31:05 -3.1 -566.91836 2 3 iter: 9 13:31:26 -3.3 -566.92528 2 2 iter: 10 13:31:47 -3.5 -566.92548 2 2 iter: 11 13:32:08 -3.6 -566.91995 2 2 iter: 12 13:32:29 -3.7 -566.92404 2 2 iter: 13 13:32:50 -3.9 -566.92161 2 2 iter: 14 13:33:11 -4.0 -566.92199 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.37845 Potential: +96.34275 External: +0.00000 XC: -523.67292 Entropy (-ST): -1.94631 Local: +14.75980 ------------------------- Free Energy: -567.89514 Zero Kelvin: -566.92199 Fermi Level: -4.40286 Total Charge: 0.000000 electrons Dipole Moment: [-39.71372484 8.42784862 1.25377885] Forces in eV/Ang: 0 Ti -1.21632 -0.81810 0.30915 1 Ti 0.00277 0.48628 -4.26207 2 O -0.02232 -0.12258 -1.15453 3 O 0.15257 0.02803 3.91180 4 O -0.37132 -0.01611 -0.74327 5 O 0.36792 0.00911 -0.68765 6 Ti -0.05615 -0.08107 -0.94767 7 Ti -0.31843 0.85091 3.15538 8 O 0.04549 -0.07426 -1.46378 9 O -1.78200 -0.57102 1.32176 10 O 2.10786 -0.67152 1.16341 11 Ti -0.19617 0.27703 -0.62442 12 Ti -0.01017 0.02514 -4.40999 13 O 0.00636 0.00310 -1.03960 14 O 0.00728 -0.01668 3.98960 15 O -0.48723 0.01535 -0.68096 16 O 0.49310 0.00814 -0.74062 17 Ti 0.08362 -0.05719 -1.05135 18 Ti 0.33749 0.92635 3.42525 19 O -0.09062 0.02914 -1.52666 20 O -2.08367 -0.55182 1.17150 21 O 2.00434 -0.43371 1.41509 22 Ti -0.47705 0.00860 0.26790 23 Ti -0.00301 0.06254 -3.99551 24 O 0.01916 0.09502 -1.18164 25 O -0.06327 0.05910 3.96133 26 O -0.31636 0.02055 -0.74046 27 O 0.29074 -0.00394 -0.72402 28 Ti -0.06749 -0.01956 -0.81452 29 Ti 0.68645 0.47480 3.98654 30 O -0.01660 0.00915 -1.10901 31 O -1.46256 0.06393 0.84028 32 O 2.49034 0.42379 -0.57729 33 Ti -0.33093 -0.14460 -0.65899 34 Ti -0.01885 0.00487 -4.38147 35 O -0.00232 0.00520 -1.04492 36 O 0.02822 0.01175 3.96528 37 O -0.46002 0.00273 -0.69521 38 O 0.47269 0.01891 -0.73935 39 Ti 0.08624 0.05449 -1.06588 40 Ti 0.61614 -0.08096 4.30102 41 O -0.07967 -0.02574 -1.52498 42 O -2.45451 -0.44120 0.02179 43 O 1.73378 -0.10671 1.09239 44 Ti 0.36415 -0.33848 -0.19297 45 Ti -0.03030 -0.45168 -4.21579 46 O -0.00858 0.12476 -1.07895 47 O 0.01721 0.08810 4.14644 48 O -0.34017 0.00087 -0.72070 49 O 0.35637 -0.01031 -0.68749 50 Ti -0.03256 0.07909 -1.02844 51 Ti 0.19033 -0.48190 4.00670 52 O 0.05449 -0.05825 -1.60249 53 O -1.65380 0.05014 1.06029 54 O 2.07916 0.07788 0.54884 55 Ti -0.37756 -0.40920 -1.10655 56 Ti 0.01369 -0.04338 -4.40620 57 O 0.00151 -0.00142 -1.02150 58 O 0.01163 0.03360 4.07334 59 O -0.48832 -0.02072 -0.67629 60 O 0.46962 -0.00892 -0.72758 61 Ti 0.04430 0.05195 -1.15478 62 Ti 0.22527 -0.80574 3.29367 63 O -0.04730 0.09524 -1.67695 64 O -2.48105 0.88288 0.67298 65 O 1.92657 0.54020 1.35822 66 Ti 0.32437 0.45905 -1.18497 67 Ti -0.02175 -0.09928 -4.49775 68 O 0.01044 -0.08230 -1.04294 69 O -0.02612 -0.08186 4.19209 70 O -0.39591 -0.00509 -0.72289 71 O 0.40443 0.00351 -0.67895 72 Ti -0.04344 0.01498 -0.75993 73 Ti -0.27568 -0.84168 2.94518 74 O 0.06201 -0.02789 -0.95138 75 O -2.04408 0.33077 1.57876 76 O 1.92071 0.44736 1.32845 77 Ti -0.26886 0.30283 -1.24070 78 Ti 0.01977 0.01127 -4.44000 79 O -0.00347 -0.00649 -1.01839 80 O 0.03022 -0.03046 4.06853 81 O -0.48849 -0.00016 -0.69301 82 O 0.48302 -0.01381 -0.73671 83 Ti 0.03818 -0.04844 -1.15300 84 Ti 0.01695 -0.01166 3.22308 85 O -0.04087 -0.12021 -1.68930 86 O -2.71687 -0.03074 2.13341 87 O 2.75134 -0.01626 2.20501 88 Pt 0.39766 0.04599 0.13226 89 Pt 0.24297 -0.10645 -0.20503 90 Pt 0.02872 0.05951 -0.12696 91 Pt -0.17816 0.20745 0.80640 92 Pt -0.24830 -0.08300 0.22679 93 Pt -0.08196 0.36690 -0.30107 94 Pt -0.03456 -0.23460 0.06665 95 Pt 1.10441 0.60170 0.21017 96 Pt -0.04283 0.22013 -0.57264 97 Pt 0.08844 0.31576 -0.05849 98 Pt -0.34331 0.07309 0.02862 99 Pt 0.43229 -0.41129 0.51618 100 Pt -0.99466 -0.37708 -0.21075 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3382 -0.1137 11.6580 89 Pt -3.4552 3.0915 11.6363 90 Pt -0.4735 1.8519 14.3378 91 Pt -0.8857 2.9813 12.0114 92 Pt 3.4538 -0.1320 11.6433 93 Pt -0.9679 -0.3506 12.9078 94 Pt 1.6327 -0.5459 13.8029 95 Pt 3.2798 5.9443 11.6043 96 Pt 3.1798 2.8294 11.7595 97 Pt 1.0040 1.0279 11.7998 98 Pt 0.8436 4.1595 14.8063 99 Pt 2.0968 2.0239 14.1093 100 Pt 1.1893 4.5875 12.3178 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | | Pt Pt | | Pt | | | | Pt | | Pt O Pt Ti O O Ti O | | Ti| Ti | | O Pt Ti O O Pt Ti Pt | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:34:13 -567.01510 3 5 iter: 2 13:34:34 -2.7 -566.96891 3 2 iter: 3 13:34:55 -2.9 -566.93253 2 2 iter: 4 13:35:16 -3.0 -566.94121 3 2 iter: 5 13:35:37 -3.1 -566.94137 3 2 iter: 6 13:35:58 -3.2 -566.93949 2 2 iter: 7 13:36:19 -3.3 -566.92513 3 2 iter: 8 13:36:40 -3.4 -566.93624 2 2 iter: 9 13:37:01 -3.6 -566.93833 2 2 iter: 10 13:37:22 -3.8 -566.93532 2 2 iter: 11 13:37:43 -3.9 -566.93791 2 2 iter: 12 13:38:03 -4.0 -566.93596 2 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -159.37765 Potential: +101.61506 External: +0.00000 XC: -522.96113 Entropy (-ST): -1.95628 Local: +14.76589 ------------------------- Free Energy: -567.91411 Zero Kelvin: -566.93596 Fermi Level: -4.40127 Total Charge: 0.000000 electrons Dipole Moment: [-39.97984685 6.8500932 1.25336429] Forces in eV/Ang: 0 Ti -1.10624 -0.70261 0.34114 1 Ti 0.00479 0.47339 -4.26744 2 O -0.02323 -0.12007 -1.15200 3 O 0.14915 0.02568 3.91408 4 O -0.37651 -0.01493 -0.74369 5 O 0.37125 0.01179 -0.68704 6 Ti -0.05488 -0.08058 -0.94290 7 Ti -0.31584 0.86211 3.13549 8 O 0.04555 -0.08321 -1.46913 9 O -1.78032 -0.56929 1.32538 10 O 2.09751 -0.66852 1.16964 11 Ti -0.18773 0.27593 -0.63569 12 Ti -0.01114 0.02272 -4.41182 13 O 0.00664 0.00276 -1.03873 14 O 0.00837 -0.01700 3.99500 15 O -0.48620 0.01586 -0.68127 16 O 0.49366 0.00782 -0.73991 17 Ti 0.08091 -0.05807 -1.05446 18 Ti 0.32908 0.96159 3.46226 19 O -0.08447 0.04487 -1.52996 20 O -2.02917 -0.56659 1.16580 21 O 2.03162 -0.42476 1.44394 22 Ti -0.42924 0.07448 0.41084 23 Ti 0.00021 0.06102 -4.00721 24 O 0.01989 0.09400 -1.17788 25 O -0.07504 0.04691 3.95792 26 O -0.32296 0.02041 -0.74207 27 O 0.29569 -0.00684 -0.72367 28 Ti -0.06592 -0.01899 -0.79798 29 Ti 0.58759 0.45546 3.94635 30 O -0.00296 0.00605 -1.11466 31 O -1.46757 0.07983 0.86644 32 O 2.45375 0.38399 -0.52300 33 Ti -0.32461 -0.14031 -0.66733 34 Ti -0.01949 0.00840 -4.38234 35 O -0.00228 0.00452 -1.04489 36 O 0.02847 0.01166 3.96297 37 O -0.45891 0.00248 -0.69626 38 O 0.47320 0.01850 -0.74091 39 Ti 0.08203 0.05748 -1.05667 40 Ti 0.60526 -0.12525 4.25662 41 O -0.08287 -0.01263 -1.52233 42 O -2.41073 -0.41691 0.01987 43 O 1.73845 -0.11004 1.09574 44 Ti 0.38068 -0.41141 -0.27219 45 Ti -0.02891 -0.44679 -4.22073 46 O -0.00838 0.12086 -1.07488 47 O 0.01431 0.09379 4.14674 48 O -0.34618 0.00070 -0.72223 49 O 0.36094 -0.01096 -0.68968 50 Ti -0.03012 0.07894 -1.02755 51 Ti 0.12231 -0.40602 3.99990 52 O 0.05456 -0.05517 -1.59861 53 O -1.64237 0.03098 1.06481 54 O 1.99079 0.06115 0.56608 55 Ti -0.38960 -0.40559 -1.10050 56 Ti 0.01310 -0.04445 -4.40534 57 O 0.00169 -0.00087 -1.02128 58 O 0.01119 0.03314 4.07304 59 O -0.48727 -0.02017 -0.67726 60 O 0.46976 -0.00780 -0.72942 61 Ti 0.04168 0.05207 -1.15121 62 Ti 0.25206 -0.76046 3.19741 63 O -0.04979 0.09472 -1.67319 64 O -2.44795 0.87127 0.69824 65 O 1.91241 0.54769 1.34993 66 Ti 0.31675 0.46612 -1.19837 67 Ti -0.02002 -0.09050 -4.49978 68 O 0.01002 -0.08050 -1.04181 69 O -0.02638 -0.08144 4.18578 70 O -0.39985 -0.00611 -0.72376 71 O 0.40788 0.00362 -0.67990 72 Ti -0.04047 0.01335 -0.75926 73 Ti -0.25706 -0.88510 3.00386 74 O 0.06208 -0.02250 -0.95673 75 O -2.04228 0.33868 1.57073 76 O 1.91996 0.44996 1.34440 77 Ti -0.27747 0.29163 -1.24004 78 Ti 0.01970 0.01096 -4.44006 79 O -0.00337 -0.00595 -1.01839 80 O 0.03056 -0.02953 4.06779 81 O -0.48747 -0.00101 -0.69324 82 O 0.48197 -0.01461 -0.73741 83 Ti 0.03573 -0.04982 -1.15270 84 Ti 0.01537 -0.01063 3.22234 85 O -0.04078 -0.12852 -1.69731 86 O -2.72281 -0.02286 2.14310 87 O 2.75408 -0.01627 2.20698 88 Pt 0.22216 -0.00115 0.21287 89 Pt 0.26151 -0.13050 -0.08848 90 Pt 0.01703 0.05242 -0.07397 91 Pt -0.13698 0.20867 0.57223 92 Pt -0.18553 -0.04985 0.22272 93 Pt -0.00747 0.30977 -0.28028 94 Pt -0.15172 -0.19185 0.01847 95 Pt 0.61385 0.32926 0.27970 96 Pt -0.06380 0.08226 -0.39869 97 Pt 0.08891 0.28665 -0.10448 98 Pt -0.31876 0.04627 -0.00291 99 Pt 0.42967 -0.34246 0.32108 100 Pt -0.50251 -0.02782 -0.36571 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.4324 -0.1562 11.6612 89 Pt -3.3717 3.0534 11.6363 90 Pt -0.4702 1.8124 14.2209 91 Pt -0.8320 3.1190 12.0051 92 Pt 3.4563 -0.1254 11.6682 93 Pt -1.0094 -0.3486 12.7255 94 Pt 1.4810 -0.5543 13.7704 95 Pt 3.4061 5.9955 11.6119 96 Pt 3.2233 2.8334 11.7393 97 Pt 1.0270 1.0689 11.7390 98 Pt 0.8544 4.1624 14.5928 99 Pt 2.1419 2.0089 14.0556 100 Pt 1.2237 4.7226 12.1190 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | | Pt Pt | | Pt| | | | | | Pt O PtTi O O TiPt O | | TPt Ti | | O Pt Ti O O PtTi Pt | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:39:06 -567.49774 3 6 iter: 2 13:39:27 -2.4 -567.23414 3 3 iter: 3 13:39:48 -2.5 -567.28317 2 3 iter: 4 13:40:09 -2.6 -567.21147 3 2 iter: 5 13:40:31 -2.7 -567.17932 3 3 iter: 6 13:40:52 -2.8 -567.16801 3 3 iter: 7 13:41:14 -3.0 -567.19238 3 3 iter: 8 13:41:35 -3.1 -567.16378 2 2 iter: 9 13:41:56 -3.3 -567.15542 2 2 iter: 10 13:42:17 -3.4 -567.16501 2 2 iter: 11 13:42:38 -3.5 -567.16139 2 2 iter: 12 13:42:59 -3.6 -567.15565 2 2 iter: 13 13:43:20 -3.7 -567.16429 2 2 iter: 14 13:43:41 -3.8 -567.16068 2 2 iter: 15 13:44:02 -4.0 -567.15565 2 2 iter: 16 13:44:22 -4.0 -567.15912 2 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -154.10704 Potential: +96.86239 External: +0.00000 XC: -523.70258 Entropy (-ST): -1.93868 Local: +14.75745 ------------------------- Free Energy: -568.12846 Zero Kelvin: -567.15912 Fermi Level: -4.41024 Total Charge: 0.000000 electrons Dipole Moment: [-38.78681433 9.84829807 1.2322216 ] Forces in eV/Ang: 0 Ti -1.33507 -0.92691 0.36734 1 Ti 0.00172 0.48268 -4.26135 2 O -0.01951 -0.11532 -1.15458 3 O 0.14815 0.03273 3.92410 4 O -0.37095 -0.01426 -0.73977 5 O 0.36846 0.00923 -0.68943 6 Ti -0.05373 -0.08451 -0.95439 7 Ti -0.29395 0.91103 3.32284 8 O 0.03521 -0.05987 -1.46117 9 O -1.79866 -0.55392 1.33835 10 O 2.11304 -0.64321 1.16793 11 Ti -0.21457 0.27604 -0.63906 12 Ti -0.00931 0.02375 -4.40981 13 O 0.00626 0.00461 -1.03896 14 O 0.00689 -0.01606 3.98957 15 O -0.48683 0.01597 -0.68134 16 O 0.49084 0.00779 -0.74020 17 Ti 0.08193 -0.06095 -1.03865 18 Ti 0.33399 0.86227 3.32279 19 O -0.10173 0.00190 -1.51051 20 O -2.12547 -0.56133 1.14306 21 O 1.98397 -0.42873 1.39708 22 Ti -0.71180 -0.22263 0.27569 23 Ti -0.00467 0.03887 -4.01599 24 O 0.01645 0.08824 -1.17640 25 O -0.02225 0.08169 4.02267 26 O -0.31922 0.02243 -0.73441 27 O 0.29354 0.00116 -0.72353 28 Ti -0.06251 -0.01545 -0.84366 29 Ti 0.85711 0.40629 4.03295 30 O -0.04210 0.03623 -1.12558 31 O -1.47477 0.03366 0.82795 32 O 2.51077 0.47020 -0.76378 33 Ti -0.36080 -0.13273 -0.67363 34 Ti -0.01899 0.00144 -4.38527 35 O -0.00177 0.00386 -1.04363 36 O 0.03004 0.01065 3.97264 37 O -0.45934 0.00312 -0.69465 38 O 0.47081 0.02195 -0.73719 39 Ti 0.08608 0.05434 -1.07619 40 Ti 0.65239 -0.07432 4.23475 41 O -0.07708 -0.03990 -1.52521 42 O -2.38761 -0.33915 0.05809 43 O 1.74856 -0.08937 1.12179 44 Ti 0.31038 -0.13521 -0.01542 45 Ti -0.02979 -0.40435 -4.23184 46 O -0.00915 0.12005 -1.08595 47 O 0.02823 0.06571 4.13893 48 O -0.34162 -0.00799 -0.71637 49 O 0.35584 -0.01448 -0.68367 50 Ti -0.02920 0.08548 -1.01806 51 Ti 0.35603 -0.44103 4.11812 52 O 0.05421 -0.02913 -1.62091 53 O -1.62011 0.02339 0.98555 54 O 2.23864 0.14100 0.46765 55 Ti -0.42288 -0.39375 -1.07342 56 Ti 0.01173 -0.03623 -4.40821 57 O 0.00207 -0.00292 -1.02221 58 O 0.01606 0.03113 4.06902 59 O -0.48779 -0.02240 -0.67531 60 O 0.46868 -0.01479 -0.72598 61 Ti 0.04546 0.05538 -1.15882 62 Ti 0.19313 -0.78875 3.25932 63 O -0.04275 0.09098 -1.68002 64 O -2.47863 0.81906 0.65225 65 O 1.99909 0.49708 1.41458 66 Ti 0.30723 0.45938 -1.16387 67 Ti -0.01955 -0.11962 -4.48541 68 O 0.01040 -0.07780 -1.04365 69 O -0.02330 -0.07829 4.20255 70 O -0.39679 0.00142 -0.72254 71 O 0.40142 0.00376 -0.67958 72 Ti -0.04275 0.01083 -0.76939 73 Ti -0.27241 -0.83444 3.01706 74 O 0.06091 -0.05432 -0.97570 75 O -1.95261 0.37769 1.49862 76 O 1.99618 0.40094 1.33916 77 Ti -0.28336 0.27905 -1.24134 78 Ti 0.01621 0.00971 -4.43790 79 O -0.00317 -0.00547 -1.01835 80 O 0.03183 -0.02706 4.06741 81 O -0.48729 0.00062 -0.69197 82 O 0.48336 -0.01293 -0.73565 83 Ti 0.03870 -0.04928 -1.15251 84 Ti 0.01980 -0.01878 3.23194 85 O -0.04100 -0.11195 -1.68512 86 O -2.69896 -0.04894 2.11759 87 O 2.75499 -0.01136 2.20305 88 Pt 0.41739 0.12911 0.07670 89 Pt -0.16713 -0.08476 -0.09266 90 Pt 0.16464 -0.08696 -0.11625 91 Pt -0.16037 0.24298 0.57824 92 Pt -0.26580 -0.15038 0.03379 93 Pt -0.08904 0.26838 -0.26260 94 Pt -0.00126 -0.00475 -0.04953 95 Pt 0.56721 0.33767 0.08993 96 Pt -0.08582 0.25625 -0.33728 97 Pt 0.18420 0.34536 0.32788 98 Pt -0.22968 0.14254 -0.12807 99 Pt 0.26934 -0.40680 0.35581 100 Pt -0.58808 -0.21076 -0.12105 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3686 -0.1409 11.6389 89 Pt -3.2817 3.0029 11.6451 90 Pt -0.4198 1.7939 14.0778 91 Pt -0.7927 3.3190 12.0405 92 Pt 3.4202 -0.1372 11.7042 93 Pt -0.9800 -0.3263 12.5356 94 Pt 1.3841 -0.5302 13.7625 95 Pt 3.5621 6.0595 11.6341 96 Pt 3.2797 2.8759 11.6921 97 Pt 1.0907 1.1755 11.7155 98 Pt 0.8848 4.1833 14.3858 99 Pt 2.2557 1.9914 14.0480 100 Pt 1.2505 4.8643 11.9307 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt | | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O PtTi O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:45:25 -567.93008 3 6 iter: 2 13:45:47 -2.3 -567.55392 3 3 iter: 3 13:46:09 -2.5 -567.51109 3 3 iter: 4 13:46:30 -2.6 -567.46085 3 2 iter: 5 13:46:52 -2.7 -567.49979 3 3 iter: 6 13:47:14 -2.7 -567.43869 3 3 iter: 7 13:47:36 -2.8 -567.42011 3 3 iter: 8 13:47:58 -3.0 -567.41569 3 3 iter: 9 13:48:19 -3.2 -567.40944 2 2 iter: 10 13:48:40 -3.4 -567.40847 2 2 iter: 11 13:49:02 -3.5 -567.40735 2 2 iter: 12 13:49:23 -3.6 -567.40834 2 2 iter: 13 13:49:45 -3.7 -567.40807 2 2 iter: 14 13:50:06 -3.9 -567.40842 2 2 iter: 15 13:50:27 -4.0 -567.40828 2 2 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -147.16523 Potential: +90.42004 External: +0.00000 XC: -524.48493 Entropy (-ST): -1.90670 Local: +14.77519 ------------------------- Free Energy: -568.36163 Zero Kelvin: -567.40828 Fermi Level: -4.42590 Total Charge: 0.000000 electrons Dipole Moment: [-35.36144616 10.41894921 1.18127729] Forces in eV/Ang: 0 Ti -1.39800 -0.90261 0.72750 1 Ti 0.00038 0.45710 -4.27771 2 O -0.01299 -0.10902 -1.15128 3 O 0.12199 0.02320 3.95802 4 O -0.36897 -0.00977 -0.73311 5 O 0.36547 0.01399 -0.69074 6 Ti -0.05251 -0.08779 -0.95979 7 Ti -0.25436 1.01111 3.54946 8 O 0.01803 -0.02139 -1.45505 9 O -1.80542 -0.52297 1.36104 10 O 2.08964 -0.56999 1.17859 11 Ti -0.25438 0.26165 -0.69785 12 Ti -0.01188 0.01613 -4.41173 13 O 0.00671 0.00697 -1.03645 14 O 0.00793 -0.01503 3.99915 15 O -0.48571 0.01893 -0.68297 16 O 0.49099 0.01132 -0.73870 17 Ti 0.08153 -0.06361 -1.01831 18 Ti 0.29268 0.77008 3.09840 19 O -0.11055 -0.04710 -1.49051 20 O -2.15009 -0.63281 1.02965 21 O 2.02512 -0.39643 1.44622 22 Ti -1.07663 -0.54430 0.44194 23 Ti -0.00645 0.03927 -4.05245 24 O 0.01213 0.06579 -1.16974 25 O 0.03901 0.10123 4.07594 26 O -0.32152 0.02221 -0.72728 27 O 0.29546 0.00030 -0.72232 28 Ti -0.05822 -0.00455 -0.87508 29 Ti 1.11618 0.21981 4.15413 30 O -0.06776 0.05777 -1.16554 31 O -1.50197 -0.01842 0.81552 32 O 2.51592 0.41356 -0.99087 33 Ti -0.40346 -0.11229 -0.68994 34 Ti -0.01858 0.00062 -4.39410 35 O -0.00128 0.00008 -1.04161 36 O 0.03304 0.00779 3.98490 37 O -0.46125 0.00004 -0.69518 38 O 0.46966 0.02332 -0.73384 39 Ti 0.08737 0.05993 -1.07376 40 Ti 0.75914 0.09107 4.05193 41 O -0.08657 -0.03790 -1.53268 42 O -2.13469 -0.15148 0.08545 43 O 1.78266 -0.08665 1.19285 44 Ti 0.19591 0.26012 0.20517 45 Ti -0.03018 -0.31912 -4.22958 46 O -0.00992 0.11640 -1.09952 47 O 0.04702 0.03145 4.11046 48 O -0.33549 -0.02003 -0.71419 49 O 0.34720 -0.02110 -0.68001 50 Ti -0.03134 0.08981 -0.99316 51 Ti 0.60179 -0.30265 4.26009 52 O 0.05439 0.04162 -1.60509 53 O -1.55470 -0.02031 0.86517 54 O 2.44390 0.16239 0.06032 55 Ti -0.51631 -0.36145 -1.00753 56 Ti 0.01002 -0.02302 -4.40945 57 O 0.00253 -0.00480 -1.02341 58 O 0.02245 0.02737 4.05926 59 O -0.48852 -0.02320 -0.67447 60 O 0.46918 -0.02362 -0.72592 61 Ti 0.05069 0.05716 -1.17154 62 Ti 0.15889 -0.86728 3.42678 63 O -0.04225 0.08913 -1.70711 64 O -2.51035 0.73868 0.58825 65 O 2.09640 0.43393 1.48826 66 Ti 0.29329 0.44309 -1.11811 67 Ti -0.01586 -0.18076 -4.45149 68 O 0.00952 -0.06107 -1.04482 69 O -0.01873 -0.06443 4.21373 70 O -0.39116 0.01055 -0.72341 71 O 0.39055 0.00743 -0.68127 72 Ti -0.04403 0.00063 -0.77645 73 Ti -0.24916 -0.88084 3.19717 74 O 0.06211 -0.08221 -1.02737 75 O -1.76611 0.47803 1.34205 76 O 2.08508 0.40177 1.28350 77 Ti -0.33072 0.23203 -1.24379 78 Ti 0.01063 0.00522 -4.43257 79 O -0.00213 -0.00204 -1.01800 80 O 0.03686 -0.01997 4.06300 81 O -0.48629 0.00190 -0.68896 82 O 0.48442 -0.01146 -0.73624 83 Ti 0.04189 -0.05620 -1.14866 84 Ti 0.04011 -0.04487 3.23149 85 O -0.04278 -0.11158 -1.66313 86 O -2.67641 -0.06349 2.08914 87 O 2.76489 -0.00087 2.20257 88 Pt -0.23848 0.11313 0.12846 89 Pt -0.65806 0.01283 -0.17013 90 Pt 0.20624 -0.26955 -0.12493 91 Pt -0.29173 0.13961 0.31906 92 Pt -0.13263 -0.28741 -0.29201 93 Pt 0.36687 0.11928 -0.22166 94 Pt 0.16292 0.05151 0.00051 95 Pt -0.05008 0.11686 -0.24851 96 Pt -0.11452 0.26203 0.06539 97 Pt -0.05621 0.50030 0.35512 98 Pt -0.01044 -0.00615 -0.10686 99 Pt 0.06424 -0.05835 0.18140 100 Pt -0.01434 -0.07042 0.15293 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3511 -0.0827 11.6342 89 Pt -3.3226 2.9990 11.6432 90 Pt -0.3710 1.7893 13.9884 91 Pt -0.8254 3.4294 12.0680 92 Pt 3.3751 -0.1685 11.7128 93 Pt -0.9166 -0.3114 12.4209 94 Pt 1.3872 -0.5044 13.7798 95 Pt 3.6219 6.0826 11.6384 96 Pt 3.2878 2.9125 11.6692 97 Pt 1.1125 1.2590 11.7082 98 Pt 0.8968 4.1867 14.2990 99 Pt 2.3355 1.9840 14.0517 100 Pt 1.2631 4.9297 11.8676 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O PtTi O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:51:31 -567.76083 3 5 iter: 2 13:51:52 -2.6 -567.59569 3 3 iter: 3 13:52:14 -2.6 -567.62424 2 2 iter: 4 13:52:35 -2.8 -567.60711 3 2 iter: 5 13:52:57 -2.9 -567.57251 2 2 iter: 6 13:53:19 -2.9 -567.57554 3 3 iter: 7 13:53:41 -3.1 -567.59717 2 3 iter: 8 13:54:02 -3.2 -567.58521 2 2 iter: 9 13:54:23 -3.4 -567.57372 2 2 iter: 10 13:54:45 -3.5 -567.57517 2 2 iter: 11 13:55:06 -3.7 -567.57405 2 2 iter: 12 13:55:28 -3.8 -567.57434 2 2 iter: 13 13:55:49 -3.9 -567.57511 2 2 iter: 14 13:56:11 -4.1 -567.57355 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -147.97060 Potential: +91.04921 External: +0.00000 XC: -524.47432 Entropy (-ST): -1.88670 Local: +14.76551 ------------------------- Free Energy: -568.51690 Zero Kelvin: -567.57355 Fermi Level: -4.43218 Total Charge: 0.000000 electrons Dipole Moment: [-34.77262925 8.51015337 1.16019607] Forces in eV/Ang: 0 Ti -1.35274 -0.82585 0.90640 1 Ti -0.00016 0.44381 -4.28911 2 O -0.00816 -0.10657 -1.15057 3 O 0.09671 0.01101 3.99318 4 O -0.36859 -0.00674 -0.73166 5 O 0.36262 0.01471 -0.68764 6 Ti -0.05236 -0.09099 -0.95068 7 Ti -0.24010 1.06366 3.57791 8 O 0.00474 0.00261 -1.45208 9 O -1.78009 -0.52218 1.35505 10 O 2.02910 -0.53781 1.15566 11 Ti -0.25760 0.24106 -0.70855 12 Ti -0.01529 0.01258 -4.41097 13 O 0.00675 0.00771 -1.03589 14 O 0.00970 -0.01393 4.00159 15 O -0.48275 0.02146 -0.68139 16 O 0.49231 0.01354 -0.73961 17 Ti 0.08006 -0.06254 -1.02676 18 Ti 0.22841 0.83231 3.25681 19 O -0.10852 -0.04207 -1.51054 20 O -2.21440 -0.65442 0.98911 21 O 2.05004 -0.39837 1.46159 22 Ti -1.21393 -0.52714 0.71762 23 Ti -0.00776 0.03955 -4.07148 24 O 0.00955 0.05349 -1.16505 25 O 0.06584 0.09010 4.08628 26 O -0.32225 0.02148 -0.72639 27 O 0.29637 -0.00012 -0.72082 28 Ti -0.05594 0.00250 -0.87354 29 Ti 1.20351 0.08318 4.27664 30 O -0.07147 0.07588 -1.18033 31 O -1.53141 -0.02003 0.83238 32 O 2.55900 0.27482 -1.13922 33 Ti -0.39909 -0.10918 -0.69036 34 Ti -0.01781 0.00062 -4.39575 35 O -0.00159 -0.00091 -1.04150 36 O 0.03372 0.00777 3.98594 37 O -0.46169 -0.00080 -0.69491 38 O 0.46895 0.02329 -0.73449 39 Ti 0.08669 0.06240 -1.06490 40 Ti 0.77295 0.11952 3.92936 41 O -0.08917 -0.01384 -1.52754 42 O -2.06621 -0.03591 0.09737 43 O 1.75527 -0.09067 1.17539 44 Ti 0.13449 0.42210 0.25135 45 Ti -0.03181 -0.27293 -4.22088 46 O -0.00983 0.11232 -1.10552 47 O 0.05477 0.01913 4.08421 48 O -0.33178 -0.02431 -0.71628 49 O 0.34325 -0.02225 -0.68113 50 Ti -0.03321 0.09192 -0.97575 51 Ti 0.65688 -0.24912 4.20321 52 O 0.05236 0.09913 -1.58414 53 O -1.53179 -0.04932 0.82690 54 O 2.47203 0.12121 -0.17926 55 Ti -0.54599 -0.35324 -0.97295 56 Ti 0.00918 -0.01904 -4.40915 57 O 0.00306 -0.00577 -1.02393 58 O 0.02231 0.02642 4.05379 59 O -0.48769 -0.02407 -0.67563 60 O 0.46984 -0.02652 -0.72744 61 Ti 0.05318 0.05555 -1.17506 62 Ti 0.13137 -0.86258 3.43609 63 O -0.04451 0.07875 -1.70248 64 O -2.54772 0.68189 0.58226 65 O 2.08475 0.44027 1.46167 66 Ti 0.33307 0.41824 -1.09079 67 Ti -0.01321 -0.21240 -4.43242 68 O 0.00817 -0.05245 -1.04583 69 O -0.01979 -0.05635 4.21495 70 O -0.38741 0.01382 -0.72740 71 O 0.38410 0.00936 -0.68011 72 Ti -0.04386 -0.00502 -0.76549 73 Ti -0.24434 -0.88472 3.20953 74 O 0.06640 -0.12711 -1.03834 75 O -1.69454 0.52199 1.27327 76 O 2.11612 0.43703 1.24631 77 Ti -0.36356 0.23337 -1.23979 78 Ti 0.00691 0.00553 -4.42965 79 O -0.00139 -0.00098 -1.01843 80 O 0.04057 -0.01966 4.05631 81 O -0.48515 0.00220 -0.68721 82 O 0.48485 -0.01218 -0.73914 83 Ti 0.04351 -0.05859 -1.16001 84 Ti 0.05304 -0.03666 3.23613 85 O -0.03882 -0.10036 -1.67548 86 O -2.67655 -0.05637 2.07709 87 O 2.76970 0.00122 2.20008 88 Pt -0.14056 -0.09353 0.11575 89 Pt -0.31632 0.05568 -0.13086 90 Pt 0.16864 -0.28903 -0.12230 91 Pt -0.44419 0.15374 0.13625 92 Pt -0.05439 -0.21998 -0.35846 93 Pt 0.18992 -0.07637 -0.18849 94 Pt 0.07888 -0.01523 -0.08334 95 Pt -0.24789 0.05783 -0.27742 96 Pt -0.01465 0.18561 0.22375 97 Pt -0.02380 0.66267 0.30081 98 Pt 0.09873 -0.11040 0.02128 99 Pt -0.01073 0.13986 0.08637 100 Pt -0.00557 -0.13437 0.23688 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3282 -0.0063 11.6281 89 Pt -3.3764 2.9939 11.6407 90 Pt -0.3070 1.7833 13.8709 91 Pt -0.8684 3.5744 12.1042 92 Pt 3.3159 -0.2095 11.7240 93 Pt -0.8334 -0.2919 12.2702 94 Pt 1.3914 -0.4704 13.8026 95 Pt 3.7005 6.1131 11.6440 96 Pt 3.2985 2.9607 11.6390 97 Pt 1.1411 1.3687 11.6985 98 Pt 0.9127 4.1911 14.1849 99 Pt 2.4403 1.9742 14.0565 100 Pt 1.2797 5.0157 11.7848 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO Pti O O TiPt O | | TPt Ti Pt | | O PtTi O O PtTi O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:57:14 -567.93058 3 5 iter: 2 13:57:36 -2.5 -567.68463 3 3 iter: 3 13:57:57 -2.5 -567.68886 2 2 iter: 4 13:58:19 -2.7 -567.66044 3 3 iter: 5 13:58:41 -2.8 -567.62815 2 2 iter: 6 13:59:03 -2.8 -567.61195 2 3 iter: 7 13:59:25 -2.9 -567.62473 2 3 iter: 8 13:59:46 -3.1 -567.62400 2 3 iter: 9 14:00:08 -3.3 -567.61435 2 2 iter: 10 14:00:29 -3.4 -567.61335 2 2 iter: 11 14:00:51 -3.5 -567.61562 2 2 iter: 12 14:01:12 -3.7 -567.61341 2 2 iter: 13 14:01:34 -3.9 -567.61570 2 2 iter: 14 14:01:55 -4.0 -567.61500 2 2 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -146.44747 Potential: +89.72636 External: +0.00000 XC: -524.74051 Entropy (-ST): -1.84997 Local: +14.77160 ------------------------- Free Energy: -568.53999 Zero Kelvin: -567.61500 Fermi Level: -4.43930 Total Charge: 0.000000 electrons Dipole Moment: [-34.80510239 5.04413317 1.14905414] Forces in eV/Ang: 0 Ti -1.20186 -0.68204 0.89073 1 Ti -0.00093 0.43913 -4.29925 2 O -0.00156 -0.10732 -1.15402 3 O 0.06439 -0.01100 4.03091 4 O -0.36162 -0.00269 -0.73065 5 O 0.35387 0.01511 -0.68350 6 Ti -0.05713 -0.09410 -0.93635 7 Ti -0.24029 1.14103 3.60831 8 O -0.00540 0.03914 -1.44075 9 O -1.74419 -0.52174 1.34606 10 O 1.96580 -0.53125 1.09572 11 Ti -0.25072 0.21328 -0.71767 12 Ti -0.01836 0.00819 -4.40895 13 O 0.00686 0.00850 -1.03543 14 O 0.01180 -0.01208 4.00522 15 O -0.48017 0.02434 -0.67971 16 O 0.49451 0.01591 -0.74154 17 Ti 0.08178 -0.06037 -1.03455 18 Ti 0.14971 0.89994 3.41111 19 O -0.10497 -0.03974 -1.52567 20 O -2.29677 -0.67801 0.93106 21 O 2.08709 -0.39961 1.48035 22 Ti -1.40573 -0.40496 1.03987 23 Ti -0.01034 0.04083 -4.08024 24 O 0.00552 0.03726 -1.16230 25 O 0.10181 0.06419 4.07690 26 O -0.31503 0.01955 -0.72676 27 O 0.29071 -0.00079 -0.72107 28 Ti -0.05903 0.01022 -0.86855 29 Ti 1.24593 -0.11306 4.40256 30 O -0.07519 0.09188 -1.19591 31 O -1.56932 -0.02204 0.85684 32 O 2.67657 0.08014 -1.35527 33 Ti -0.37494 -0.10681 -0.69474 34 Ti -0.01576 0.00069 -4.39618 35 O -0.00203 -0.00200 -1.04163 36 O 0.03296 0.00761 3.98783 37 O -0.46344 -0.00234 -0.69517 38 O 0.46863 0.02323 -0.73560 39 Ti 0.09090 0.06695 -1.04432 40 Ti 0.78552 0.15935 3.73186 41 O -0.09493 0.01958 -1.50670 42 O -2.01028 0.11838 0.09263 43 O 1.70502 -0.08709 1.14253 44 Ti -0.03619 0.63100 0.21766 45 Ti -0.03530 -0.21389 -4.19171 46 O -0.00978 0.10936 -1.11577 47 O 0.07079 0.01182 4.04349 48 O -0.31904 -0.02873 -0.72078 49 O 0.33134 -0.02402 -0.68575 50 Ti -0.04092 0.09404 -0.95673 51 Ti 0.70919 -0.14485 4.08236 52 O 0.05153 0.17111 -1.53404 53 O -1.50347 -0.09034 0.78086 54 O 2.49982 -0.00666 -0.58858 55 Ti -0.57380 -0.34817 -0.92493 56 Ti 0.01090 -0.01429 -4.40743 57 O 0.00358 -0.00723 -1.02471 58 O 0.01993 0.02546 4.04755 59 O -0.48784 -0.02521 -0.67825 60 O 0.47031 -0.02905 -0.72909 61 Ti 0.06099 0.05206 -1.17390 62 Ti 0.13503 -0.86931 3.46092 63 O -0.05347 0.07984 -1.69154 64 O -2.60826 0.63964 0.52483 65 O 2.04660 0.45924 1.41930 66 Ti 0.40670 0.37929 -1.05543 67 Ti -0.01055 -0.26412 -4.40050 68 O 0.00709 -0.04132 -1.04826 69 O -0.02352 -0.04540 4.21712 70 O -0.37591 0.01672 -0.73293 71 O 0.37024 0.01321 -0.67958 72 Ti -0.04761 -0.01077 -0.75031 73 Ti -0.25970 -0.89588 3.21687 74 O 0.07576 -0.20207 -1.05177 75 O -1.60339 0.58289 1.17720 76 O 2.16174 0.53166 1.18060 77 Ti -0.40092 0.24289 -1.23336 78 Ti 0.00453 0.00604 -4.42473 79 O -0.00088 0.00055 -1.01909 80 O 0.04523 -0.01989 4.04853 81 O -0.48536 0.00360 -0.68582 82 O 0.48547 -0.01374 -0.74281 83 Ti 0.04856 -0.06210 -1.17317 84 Ti 0.07382 -0.02715 3.23029 85 O -0.03448 -0.08850 -1.67970 86 O -2.67977 -0.03977 2.05857 87 O 2.77371 0.00304 2.19680 88 Pt 0.00899 -0.40422 0.15888 89 Pt 0.14583 0.19203 -0.08960 90 Pt 0.00981 -0.16963 0.07877 91 Pt -0.59074 -0.00689 0.01949 92 Pt 0.04568 -0.11966 -0.44937 93 Pt -0.12180 -0.32069 0.13068 94 Pt -0.02764 -0.07492 -0.20574 95 Pt -0.53027 -0.05082 -0.32695 96 Pt 0.16782 0.14131 0.47685 97 Pt 0.04863 0.67750 0.16346 98 Pt 0.24156 -0.27684 0.12955 99 Pt -0.14310 0.33059 -0.04717 100 Pt 0.07752 -0.15795 0.53347 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3391 -0.0428 11.6310 89 Pt -3.3507 2.9963 11.6419 90 Pt -0.3376 1.7862 13.9271 91 Pt -0.8479 3.5051 12.0869 92 Pt 3.3442 -0.1899 11.7187 93 Pt -0.8732 -0.3012 12.3422 94 Pt 1.3894 -0.4866 13.7917 95 Pt 3.6630 6.0985 11.6413 96 Pt 3.2934 2.9377 11.6534 97 Pt 1.1274 1.3163 11.7031 98 Pt 0.9051 4.1890 14.2394 99 Pt 2.3902 1.9789 14.0542 100 Pt 1.2718 4.9746 11.8244 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O PtTi O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:02:58 -567.66543 3 5 iter: 2 14:03:20 -2.7 -567.67830 3 2 iter: 3 14:03:41 -2.9 -567.63101 2 2 iter: 4 14:04:03 -2.9 -567.63653 3 2 iter: 5 14:04:24 -3.1 -567.63202 3 2 iter: 6 14:04:46 -3.1 -567.63357 2 2 iter: 7 14:05:08 -3.3 -567.62159 2 3 iter: 8 14:05:29 -3.5 -567.63105 2 2 iter: 9 14:05:50 -3.6 -567.62957 2 2 iter: 10 14:06:12 -3.7 -567.62898 2 2 iter: 11 14:06:33 -3.8 -567.63105 2 2 iter: 12 14:06:55 -4.0 -567.62882 2 2 iter: 13 14:07:16 -4.1 -567.62897 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -148.00377 Potential: +91.05348 External: +0.00000 XC: -524.52820 Entropy (-ST): -1.86934 Local: +14.78418 ------------------------- Free Energy: -568.56364 Zero Kelvin: -567.62897 Fermi Level: -4.43674 Total Charge: 0.000000 electrons Dipole Moment: [-34.67673998 6.79646493 1.15165431] Forces in eV/Ang: 0 Ti -1.28755 -0.75173 0.93603 1 Ti -0.00084 0.44077 -4.29534 2 O -0.00472 -0.10614 -1.15138 3 O 0.07824 -0.00050 4.01588 4 O -0.36525 -0.00448 -0.73110 5 O 0.35798 0.01498 -0.68513 6 Ti -0.05482 -0.09232 -0.94190 7 Ti -0.23385 1.10555 3.60122 8 O -0.00194 0.02066 -1.44781 9 O -1.76154 -0.52189 1.35077 10 O 1.99151 -0.52908 1.13070 11 Ti -0.26228 0.21874 -0.71255 12 Ti -0.01707 0.00916 -4.41010 13 O 0.00683 0.00803 -1.03555 14 O 0.01127 -0.01305 4.00293 15 O -0.48124 0.02309 -0.68024 16 O 0.49382 0.01501 -0.74071 17 Ti 0.08071 -0.06108 -1.03155 18 Ti 0.17243 0.86692 3.33523 19 O -0.10671 -0.04208 -1.51934 20 O -2.25768 -0.66915 0.95534 21 O 2.07040 -0.40092 1.47074 22 Ti -1.30936 -0.48523 0.89426 23 Ti -0.00882 0.03970 -4.07873 24 O 0.00744 0.04450 -1.16403 25 O 0.08511 0.07838 4.08477 26 O -0.31915 0.02012 -0.72634 27 O 0.29366 -0.00065 -0.72074 28 Ti -0.05655 0.00759 -0.87431 29 Ti 1.23587 -0.02090 4.34849 30 O -0.07394 0.08600 -1.18693 31 O -1.55049 -0.01788 0.84403 32 O 2.61354 0.16566 -1.25132 33 Ti -0.39375 -0.11747 -0.69399 34 Ti -0.01671 0.00164 -4.39692 35 O -0.00178 -0.00220 -1.04155 36 O 0.03363 0.00757 3.98758 37 O -0.46244 -0.00169 -0.69496 38 O 0.46893 0.02284 -0.73499 39 Ti 0.08754 0.06459 -1.05230 40 Ti 0.78359 0.14432 3.83220 41 O -0.09229 0.00439 -1.52037 42 O -2.03234 0.04324 0.09975 43 O 1.73125 -0.08740 1.16028 44 Ti 0.05635 0.52988 0.24808 45 Ti -0.03245 -0.23783 -4.20560 46 O -0.00998 0.11054 -1.11057 47 O 0.06279 0.01393 4.06344 48 O -0.32601 -0.02726 -0.71856 49 O 0.33732 -0.02333 -0.68357 50 Ti -0.03601 0.09321 -0.96309 51 Ti 0.68298 -0.19939 4.15199 52 O 0.05184 0.13923 -1.55999 53 O -1.51643 -0.07191 0.80269 54 O 2.48573 0.06090 -0.38236 55 Ti -0.55424 -0.34522 -0.94968 56 Ti 0.00920 -0.01548 -4.40870 57 O 0.00349 -0.00647 -1.02440 58 O 0.02108 0.02592 4.05152 59 O -0.48715 -0.02471 -0.67693 60 O 0.47029 -0.02824 -0.72837 61 Ti 0.05553 0.05350 -1.17640 62 Ti 0.12543 -0.86939 3.44725 63 O -0.04852 0.07815 -1.69950 64 O -2.57780 0.65944 0.55856 65 O 2.06745 0.45047 1.44116 66 Ti 0.37225 0.39290 -1.07521 67 Ti -0.01087 -0.24190 -4.41464 68 O 0.00741 -0.04656 -1.04767 69 O -0.02173 -0.05029 4.21802 70 O -0.38223 0.01633 -0.73068 71 O 0.37692 0.01160 -0.67974 72 Ti -0.04524 -0.00952 -0.75589 73 Ti -0.24487 -0.88812 3.20860 74 O 0.07035 -0.16594 -1.04448 75 O -1.64711 0.55209 1.22371 76 O 2.13923 0.48320 1.21500 77 Ti -0.37908 0.25066 -1.23727 78 Ti 0.00468 0.00496 -4.42688 79 O -0.00097 0.00054 -1.01874 80 O 0.04314 -0.01951 4.05188 81 O -0.48459 0.00291 -0.68628 82 O 0.48538 -0.01248 -0.74131 83 Ti 0.04561 -0.06024 -1.16914 84 Ti 0.06218 -0.02903 3.23886 85 O -0.03535 -0.09128 -1.68030 86 O -2.67734 -0.04711 2.06892 87 O 2.77155 -0.00008 2.19829 88 Pt -0.07596 -0.23954 0.13845 89 Pt -0.07765 0.11214 -0.10277 90 Pt 0.10867 -0.24045 -0.06312 91 Pt -0.51102 0.09710 0.08471 92 Pt 0.00581 -0.19948 -0.39758 93 Pt 0.04030 -0.18485 -0.03727 94 Pt 0.02256 -0.04173 -0.11616 95 Pt -0.38560 0.02051 -0.30399 96 Pt 0.06321 0.15947 0.32714 97 Pt -0.00401 0.69320 0.23898 98 Pt 0.12675 -0.16462 0.04679 99 Pt -0.05746 0.19533 0.01395 100 Pt 0.00158 -0.14841 0.34706 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2436 0.0014 11.6319 89 Pt -3.4415 2.9983 11.6232 90 Pt -0.3173 1.7814 13.9006 91 Pt -1.0131 3.5595 12.1788 92 Pt 3.2565 -0.2477 11.6991 93 Pt -0.8040 -0.2847 12.3214 94 Pt 1.4057 -0.4761 13.8202 95 Pt 3.5342 6.0932 11.6444 96 Pt 3.2543 2.9961 11.6439 97 Pt 1.1114 1.4436 11.7494 98 Pt 0.8943 4.1394 14.3282 99 Pt 2.4431 1.9527 14.1397 100 Pt 1.1937 4.9216 11.9164 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | Pt | | | | | | Pt| | | Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti O | | OOi Ti OO OOiPt 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:08:23 -586.81439 8 14 iter: 2 14:08:47 -1.7 -575.21161 7 8 iter: 3 14:09:11 -1.9 -570.56940 3 9 iter: 4 14:09:33 -2.1 -569.53961 4 4 iter: 5 14:09:56 -2.2 -568.72506 3 6 iter: 6 14:10:18 -2.1 -568.26197 3 3 iter: 7 14:10:40 -2.4 -568.17216 3 3 iter: 8 14:11:02 -2.4 -567.93130 3 3 iter: 9 14:11:24 -2.6 -568.05977 3 3 iter: 10 14:11:46 -2.5 -567.79586 3 3 iter: 11 14:12:07 -2.8 -567.73877 3 3 iter: 12 14:12:29 -2.9 -567.73833 2 3 iter: 13 14:12:51 -3.1 -567.73740 2 2 iter: 14 14:13:12 -3.2 -567.72901 3 2 iter: 15 14:13:34 -3.3 -567.73830 2 2 iter: 16 14:13:55 -3.4 -567.73825 2 2 iter: 17 14:14:16 -3.5 -567.73180 2 2 iter: 18 14:14:38 -3.7 -567.73453 2 2 iter: 19 14:14:59 -3.8 -567.73629 2 2 iter: 20 14:15:21 -3.9 -567.73350 2 2 iter: 21 14:15:42 -4.1 -567.73639 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.72064 Potential: +95.93430 External: +0.00000 XC: -523.83886 Entropy (-ST): -1.86753 Local: +14.82257 ------------------------- Free Energy: -568.67015 Zero Kelvin: -567.73639 Fermi Level: -4.43143 Total Charge: 0.000000 electrons Dipole Moment: [-38.50100977 6.58003635 1.14908597] Forces in eV/Ang: 0 Ti -1.06890 -0.54952 0.94530 1 Ti -0.00269 0.38970 -4.31745 2 O 0.00038 -0.10181 -1.14373 3 O 0.05692 -0.01058 4.07661 4 O -0.37636 0.00187 -0.73687 5 O 0.36767 0.01837 -0.68196 6 Ti -0.05069 -0.09252 -0.92502 7 Ti -0.22703 1.12493 3.37186 8 O -0.00937 0.04546 -1.41629 9 O -1.71847 -0.52094 1.34589 10 O 1.84861 -0.53286 1.05729 11 Ti -0.27526 0.17727 -0.75618 12 Ti -0.01509 0.01301 -4.40839 13 O 0.00583 0.00774 -1.03533 14 O 0.01459 -0.00978 4.00804 15 O -0.48244 0.02287 -0.68016 16 O 0.49456 0.01447 -0.74499 17 Ti 0.07626 -0.05966 -1.04022 18 Ti 0.17491 0.94046 3.43752 19 O -0.10017 -0.02907 -1.51455 20 O -2.23128 -0.67769 0.92323 21 O 2.13179 -0.37303 1.54822 22 Ti -1.36980 -0.14933 1.34008 23 Ti -0.01495 0.05644 -4.11889 24 O 0.00399 0.03361 -1.15553 25 O 0.10194 0.02761 4.06728 26 O -0.32905 0.01651 -0.72809 27 O 0.30797 -0.00375 -0.71927 28 Ti -0.05343 0.01190 -0.85730 29 Ti 1.06152 -0.16518 4.51584 30 O -0.04656 0.11395 -1.18875 31 O -1.61064 0.00706 0.92250 32 O 2.67581 -0.03921 -0.89403 33 Ti -0.35403 -0.12407 -0.71150 34 Ti -0.01175 -0.00095 -4.39620 35 O -0.00251 -0.00043 -1.04156 36 O 0.02988 0.01035 3.99211 37 O -0.46477 -0.00193 -0.69571 38 O 0.46642 0.01851 -0.73865 39 Ti 0.08208 0.06589 -1.03497 40 Ti 0.81237 0.07328 3.60777 41 O -0.10023 0.03574 -1.51675 42 O -2.00106 0.11713 0.10908 43 O 1.72422 -0.11601 1.16950 44 Ti 0.17926 0.32070 0.30879 45 Ti -0.03543 -0.21506 -4.21140 46 O -0.00809 0.09909 -1.10707 47 O 0.05185 0.02227 4.05166 48 O -0.33381 -0.02400 -0.72418 49 O 0.34809 -0.02150 -0.68692 50 Ti -0.03824 0.09573 -0.94001 51 Ti 0.54420 -0.15899 3.86565 52 O 0.03326 0.17524 -1.52503 53 O -1.58133 -0.03784 0.91436 54 O 2.34338 0.15614 -0.08972 55 Ti -0.50729 -0.32075 -1.01624 56 Ti 0.01348 -0.01919 -4.41350 57 O 0.00259 -0.00710 -1.02288 58 O 0.02100 0.02472 4.06415 59 O -0.48820 -0.02389 -0.67820 60 O 0.47145 -0.02605 -0.73093 61 Ti 0.05303 0.05199 -1.17666 62 Ti 0.14104 -0.74167 3.31050 63 O -0.04952 0.04844 -1.68398 64 O -2.57656 0.61583 0.62785 65 O 2.03282 0.47722 1.39281 66 Ti 0.42699 0.40456 -1.05685 67 Ti -0.01094 -0.22494 -4.40760 68 O 0.00662 -0.03791 -1.04985 69 O -0.02445 -0.04724 4.19466 70 O -0.38875 0.01099 -0.74214 71 O 0.38372 0.01042 -0.67972 72 Ti -0.04223 -0.01418 -0.70059 73 Ti -0.26664 -0.89081 3.02517 74 O 0.07695 -0.22503 -0.99645 75 O -1.75377 0.46133 1.34696 76 O 2.05681 0.44407 1.22255 77 Ti -0.39787 0.28841 -1.25131 78 Ti 0.00471 0.01109 -4.43045 79 O -0.00072 -0.00197 -1.01863 80 O 0.04449 -0.02405 4.05807 81 O -0.48537 -0.00038 -0.68547 82 O 0.48741 -0.01392 -0.74861 83 Ti 0.04191 -0.05945 -1.16934 84 Ti 0.07424 -0.02233 3.24084 85 O -0.03482 -0.10116 -1.69738 86 O -2.70109 -0.02767 2.06876 87 O 2.76752 -0.00890 2.20004 88 Pt -0.48624 -0.35349 0.08929 89 Pt -0.26802 0.03608 0.06387 90 Pt -0.02553 0.02226 0.28755 91 Pt 0.19364 -0.00080 -0.26300 92 Pt -0.01993 0.18421 -0.19871 93 Pt 0.11585 -0.36338 -0.01129 94 Pt -0.00385 -0.11114 -0.17884 95 Pt -0.07584 0.02112 -0.22156 96 Pt 0.28972 -0.06236 0.60240 97 Pt 0.08876 0.43495 -0.49098 98 Pt 0.11917 -0.26803 0.03925 99 Pt -0.06428 0.39498 -0.28007 100 Pt -0.28857 -0.07786 -0.08903 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3633 -0.0444 11.6394 89 Pt -3.5230 3.0116 11.6208 90 Pt -0.3627 1.7531 13.9072 91 Pt -1.0773 3.5374 12.1640 92 Pt 3.2429 -0.2404 11.6700 93 Pt -0.8796 -0.3115 12.2690 94 Pt 1.3162 -0.5053 13.7796 95 Pt 3.4809 6.0936 11.6328 96 Pt 3.2449 3.0010 11.6911 97 Pt 1.0710 1.4475 11.7118 98 Pt 0.8620 4.0994 14.3211 99 Pt 2.3867 1.9400 14.1044 100 Pt 1.1029 4.9098 11.8926 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:16:49 -586.11461 8 14 iter: 2 14:17:12 -1.7 -575.60165 6 7 iter: 3 14:17:37 -1.9 -570.69354 4 9 iter: 4 14:17:59 -2.1 -569.51111 4 4 iter: 5 14:18:21 -2.3 -568.59995 3 5 iter: 6 14:18:43 -2.3 -568.41369 3 3 iter: 7 14:19:05 -2.4 -568.16939 2 3 iter: 8 14:19:27 -2.6 -568.05812 3 3 iter: 9 14:19:49 -2.6 -568.04536 2 3 iter: 10 14:20:11 -2.7 -567.93775 3 3 iter: 11 14:20:32 -2.8 -567.86223 3 3 iter: 12 14:20:54 -3.1 -567.84689 2 2 iter: 13 14:21:15 -3.2 -567.84029 2 2 iter: 14 14:21:37 -3.3 -567.84391 2 2 iter: 15 14:21:59 -3.3 -567.83710 2 3 iter: 16 14:22:20 -3.4 -567.83997 2 2 iter: 17 14:22:42 -3.5 -567.83993 2 2 iter: 18 14:23:03 -3.7 -567.83867 2 2 iter: 19 14:23:25 -3.9 -567.83968 2 2 iter: 20 14:23:46 -4.0 -567.83957 2 2 iter: 21 14:24:07 -4.2 -567.83954 2 2 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -162.10639 Potential: +103.54145 External: +0.00000 XC: -523.14600 Entropy (-ST): -1.85909 Local: +14.80094 ------------------------- Free Energy: -568.76909 Zero Kelvin: -567.83954 Fermi Level: -4.43976 Total Charge: 0.000000 electrons Dipole Moment: [-43.49271711 10.72134955 1.13130474] Forces in eV/Ang: 0 Ti -1.13214 -0.66831 0.95469 1 Ti -0.00349 0.41169 -4.30558 2 O 0.00074 -0.10370 -1.14845 3 O 0.05992 -0.00096 4.05043 4 O -0.36720 0.00075 -0.73857 5 O 0.35955 0.01595 -0.68095 6 Ti -0.05421 -0.09105 -0.94097 7 Ti -0.21701 1.05255 3.18684 8 O -0.01716 0.06963 -1.43127 9 O -1.72252 -0.52808 1.33756 10 O 1.82117 -0.55761 1.03097 11 Ti -0.24663 0.16306 -0.73231 12 Ti -0.01326 0.01471 -4.40736 13 O 0.00522 0.00689 -1.03574 14 O 0.01303 -0.00832 4.00297 15 O -0.48326 0.02433 -0.67881 16 O 0.49425 0.01551 -0.74578 17 Ti 0.07986 -0.05885 -1.04820 18 Ti 0.13422 0.88139 3.39472 19 O -0.10155 -0.02126 -1.51896 20 O -2.31621 -0.66160 0.92015 21 O 2.05140 -0.41109 1.46248 22 Ti -1.49025 -0.02339 1.32442 23 Ti -0.01744 0.04037 -4.10932 24 O 0.00369 0.03299 -1.15626 25 O 0.11138 0.01104 4.07995 26 O -0.31712 0.01448 -0.72627 27 O 0.29805 -0.00271 -0.71811 28 Ti -0.05721 0.01243 -0.86780 29 Ti 1.12688 -0.03551 4.66950 30 O -0.05203 0.10502 -1.15934 31 O -1.64524 0.02251 0.93530 32 O 2.75392 -0.01384 -1.13016 33 Ti -0.33663 -0.12087 -0.68170 34 Ti -0.01119 0.00019 -4.39358 35 O -0.00287 0.00018 -1.04202 36 O 0.03007 0.01017 3.98687 37 O -0.46445 -0.00229 -0.69274 38 O 0.46541 0.01590 -0.73685 39 Ti 0.08661 0.06451 -1.05173 40 Ti 0.78533 0.02952 3.84701 41 O -0.10247 0.01734 -1.53590 42 O -2.21614 0.10905 0.10839 43 O 1.64982 -0.11545 1.09117 44 Ti 0.07978 0.44756 0.28271 45 Ti -0.03606 -0.19734 -4.19594 46 O -0.00842 0.09873 -1.11470 47 O 0.05813 0.00959 4.03055 48 O -0.32402 -0.02288 -0.72185 49 O 0.33906 -0.02082 -0.68493 50 Ti -0.04397 0.09511 -0.94501 51 Ti 0.54026 -0.26467 4.03051 52 O 0.03345 0.16913 -1.54079 53 O -1.59594 -0.01745 0.94415 54 O 2.38783 0.10711 -0.13728 55 Ti -0.50138 -0.32191 -1.03215 56 Ti 0.01441 -0.02270 -4.41381 57 O 0.00200 -0.00654 -1.02212 58 O 0.02214 0.02592 4.06810 59 O -0.48913 -0.02566 -0.67595 60 O 0.47136 -0.02500 -0.72905 61 Ti 0.05742 0.05213 -1.18176 62 Ti 0.15266 -0.70509 3.33979 63 O -0.05102 0.03121 -1.69545 64 O -2.62829 0.56637 0.59460 65 O 1.98717 0.51161 1.32975 66 Ti 0.46613 0.37323 -1.04333 67 Ti -0.01181 -0.24686 -4.39235 68 O 0.00628 -0.03829 -1.05055 69 O -0.02664 -0.04510 4.19889 70 O -0.38034 0.01134 -0.74425 71 O 0.37448 0.01187 -0.67809 72 Ti -0.04716 -0.01541 -0.68133 73 Ti -0.27726 -0.86939 2.91428 74 O 0.07522 -0.20568 -0.95073 75 O -1.77506 0.44190 1.36591 76 O 2.01191 0.47841 1.18831 77 Ti -0.39204 0.30358 -1.24752 78 Ti 0.00501 0.01190 -4.43158 79 O -0.00108 -0.00197 -1.01844 80 O 0.04343 -0.02570 4.05768 81 O -0.48683 0.00094 -0.68606 82 O 0.48911 -0.01107 -0.75017 83 Ti 0.04594 -0.06037 -1.17053 84 Ti 0.08359 -0.03538 3.26774 85 O -0.03164 -0.08116 -1.68965 86 O -2.70271 -0.02027 2.05232 87 O 2.76269 -0.01355 2.19400 88 Pt -0.00812 -0.19524 -0.11983 89 Pt -0.08087 -0.07651 0.02588 90 Pt -0.07496 -0.08546 -0.26798 91 Pt 0.16455 -0.20500 -0.04473 92 Pt -0.04788 0.25607 0.10171 93 Pt 0.18368 0.02913 0.17507 94 Pt 0.11202 0.04785 -0.24231 95 Pt -0.15665 -0.16880 -0.04775 96 Pt 0.12890 -0.05238 0.08049 97 Pt -0.05213 0.35988 0.19041 98 Pt 0.01399 -0.08376 -0.06169 99 Pt -0.00286 0.13154 -0.20432 100 Pt 0.14742 -0.09140 0.06603 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3182 -0.0841 11.6251 89 Pt -3.5305 3.0034 11.6167 90 Pt -0.3549 1.7519 13.9147 91 Pt -1.0424 3.5205 12.1511 92 Pt 3.2788 -0.1948 11.6504 93 Pt -0.8348 -0.3280 12.3238 94 Pt 1.3553 -0.4983 13.7459 95 Pt 3.4753 6.0871 11.6168 96 Pt 3.2813 2.9893 11.7201 97 Pt 1.0736 1.4581 11.7104 98 Pt 0.8716 4.0945 14.3387 99 Pt 2.3957 1.9722 14.0801 100 Pt 1.1465 4.9071 11.9229 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:25:11 -567.87864 3 5 iter: 2 14:25:33 -2.6 -568.10933 3 3 iter: 3 14:25:54 -2.6 -567.90366 3 2 iter: 4 14:26:16 -3.0 -567.86982 2 2 iter: 5 14:26:37 -3.1 -567.87863 3 2 iter: 6 14:26:59 -3.2 -567.88554 2 2 iter: 7 14:27:20 -3.2 -567.86368 2 2 iter: 8 14:27:42 -3.3 -567.86345 2 2 iter: 9 14:28:03 -3.5 -567.87313 2 2 iter: 10 14:28:24 -3.7 -567.87090 2 2 iter: 11 14:28:46 -3.8 -567.86729 2 2 iter: 12 14:29:07 -4.0 -567.86777 2 2 iter: 13 14:29:29 -4.1 -567.86699 2 2 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -156.43768 Potential: +98.44513 External: +0.00000 XC: -523.71997 Entropy (-ST): -1.86389 Local: +14.77747 ------------------------- Free Energy: -568.79894 Zero Kelvin: -567.86699 Fermi Level: -4.43274 Total Charge: 0.000000 electrons Dipole Moment: [-40.64706563 11.96757112 1.1466866 ] Forces in eV/Ang: 0 Ti -1.17488 -0.68396 0.97706 1 Ti -0.00206 0.40425 -4.31201 2 O -0.00074 -0.10602 -1.14495 3 O 0.06679 0.00126 4.06135 4 O -0.37272 0.00088 -0.73779 5 O 0.36446 0.01776 -0.68369 6 Ti -0.05115 -0.09048 -0.95191 7 Ti -0.21069 1.03057 3.15114 8 O -0.01717 0.07127 -1.45244 9 O -1.72714 -0.55204 1.32689 10 O 1.88175 -0.53617 1.07940 11 Ti -0.26624 0.18622 -0.72151 12 Ti -0.01390 0.01544 -4.40875 13 O 0.00576 0.00597 -1.03608 14 O 0.01188 -0.01061 3.99865 15 O -0.48248 0.02472 -0.68171 16 O 0.49309 0.01620 -0.74589 17 Ti 0.07730 -0.06101 -1.03559 18 Ti 0.16946 0.81615 3.19075 19 O -0.09776 -0.02621 -1.48823 20 O -2.23154 -0.66330 0.90174 21 O 2.05254 -0.39878 1.47390 22 Ti -1.43601 -0.01573 1.25423 23 Ti -0.01382 0.05860 -4.11046 24 O 0.00410 0.03617 -1.15815 25 O 0.10381 0.01451 4.07325 26 O -0.32279 0.01228 -0.72556 27 O 0.30138 -0.00561 -0.71907 28 Ti -0.05535 0.01327 -0.86216 29 Ti 1.15230 0.06999 4.58599 30 O -0.05365 0.12348 -1.13743 31 O -1.59665 0.03308 0.88953 32 O 2.76091 -0.00345 -1.12441 33 Ti -0.34958 -0.13103 -0.65232 34 Ti -0.01411 0.00308 -4.39237 35 O -0.00262 -0.00050 -1.04286 36 O 0.03154 0.00947 3.97908 37 O -0.46204 -0.00289 -0.69459 38 O 0.46580 0.01467 -0.73619 39 Ti 0.08252 0.06673 -1.06073 40 Ti 0.77431 0.06127 3.85259 41 O -0.10127 0.00200 -1.54337 42 O -2.18594 0.06226 0.12842 43 O 1.67117 -0.14912 1.09464 44 Ti 0.18696 0.36085 0.31838 45 Ti -0.03263 -0.22430 -4.20297 46 O -0.00821 0.10154 -1.10969 47 O 0.04939 0.01736 4.04972 48 O -0.33066 -0.02162 -0.72190 49 O 0.34430 -0.02035 -0.68393 50 Ti -0.04040 0.09251 -0.94684 51 Ti 0.48664 -0.37031 4.05009 52 O 0.04562 0.14598 -1.56311 53 O -1.58158 -0.00032 0.93765 54 O 2.37957 0.09631 -0.05769 55 Ti -0.48158 -0.34239 -1.03699 56 Ti 0.01116 -0.02435 -4.41097 57 O 0.00263 -0.00545 -1.02225 58 O 0.02198 0.02801 4.06422 59 O -0.48618 -0.02644 -0.67488 60 O 0.47157 -0.02360 -0.72944 61 Ti 0.05240 0.05388 -1.18360 62 Ti 0.12594 -0.72764 3.38437 63 O -0.04723 0.02996 -1.70614 64 O -2.60953 0.57315 0.64590 65 O 1.98022 0.53357 1.31682 66 Ti 0.42852 0.38296 -1.04819 67 Ti -0.01159 -0.23001 -4.40605 68 O 0.00652 -0.04050 -1.05012 69 O -0.02463 -0.04758 4.19555 70 O -0.38742 0.01072 -0.74237 71 O 0.38126 0.01133 -0.67908 72 Ti -0.04313 -0.01542 -0.68232 73 Ti -0.29034 -0.80412 2.78134 74 O 0.07315 -0.18491 -0.92935 75 O -1.79242 0.43895 1.38405 76 O 2.00631 0.46076 1.19988 77 Ti -0.38108 0.30818 -1.24731 78 Ti 0.00355 0.00902 -4.43183 79 O -0.00104 -0.00122 -1.01804 80 O 0.04262 -0.02557 4.05763 81 O -0.48455 0.00023 -0.68769 82 O 0.48994 -0.00831 -0.75045 83 Ti 0.04244 -0.06180 -1.15947 84 Ti 0.07067 -0.05515 3.27091 85 O -0.03238 -0.09519 -1.66907 86 O -2.70074 -0.02859 2.06398 87 O 2.76517 -0.01343 2.19463 88 Pt -0.03177 -0.06887 0.22610 89 Pt 0.22974 -0.00853 0.07938 90 Pt -0.06850 -0.01735 -0.09015 91 Pt -0.13564 -0.13313 -0.18388 92 Pt -0.09938 0.14160 0.22345 93 Pt -0.24051 -0.06172 -0.33303 94 Pt 0.40086 -0.01418 0.05657 95 Pt 0.10904 -0.05993 0.14064 96 Pt 0.02431 0.03435 -0.29569 97 Pt 0.01588 0.44916 0.06175 98 Pt -0.04237 0.04315 0.02851 99 Pt 0.08332 -0.07790 0.01147 100 Pt -0.19609 -0.21062 -0.06569 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3256 -0.0891 11.6236 89 Pt -3.5374 3.0045 11.6194 90 Pt -0.3530 1.7418 13.8701 91 Pt -1.0636 3.5482 12.1369 92 Pt 3.2654 -0.1740 11.6600 93 Pt -0.8308 -0.3406 12.2775 94 Pt 1.3789 -0.4869 13.7523 95 Pt 3.4859 6.0781 11.6147 96 Pt 3.2918 2.9965 11.7066 97 Pt 1.0750 1.4999 11.7193 98 Pt 0.8757 4.0860 14.3244 99 Pt 2.4143 1.9775 14.0710 100 Pt 1.1379 4.9110 11.9033 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:30:32 -567.98069 3 5 iter: 2 14:30:54 -2.9 -567.90819 3 2 iter: 3 14:31:15 -2.9 -567.91806 2 2 iter: 4 14:31:37 -3.2 -567.91492 2 2 iter: 5 14:31:58 -3.3 -567.91279 2 2 iter: 6 14:32:20 -3.3 -567.90717 2 2 iter: 7 14:32:41 -3.5 -567.91546 2 2 iter: 8 14:33:03 -3.6 -567.90971 2 2 iter: 9 14:33:24 -3.8 -567.90870 2 2 iter: 10 14:33:46 -3.9 -567.91046 2 2 iter: 11 14:34:07 -4.1 -567.90831 2 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -155.66633 Potential: +97.76379 External: +0.00000 XC: -523.83855 Entropy (-ST): -1.85296 Local: +14.75926 ------------------------- Free Energy: -568.83479 Zero Kelvin: -567.90831 Fermi Level: -4.43404 Total Charge: 0.000000 electrons Dipole Moment: [-40.81284196 11.56701461 1.14626666] Forces in eV/Ang: 0 Ti -1.10358 -0.58035 1.00346 1 Ti -0.00348 0.41020 -4.31535 2 O 0.00099 -0.10902 -1.14753 3 O 0.05993 -0.00791 4.05856 4 O -0.36893 0.00164 -0.73617 5 O 0.36217 0.01756 -0.68286 6 Ti -0.05213 -0.09039 -0.95817 7 Ti -0.20943 1.11425 3.29384 8 O -0.01725 0.07776 -1.46537 9 O -1.74644 -0.54570 1.34392 10 O 1.90683 -0.54217 1.07797 11 Ti -0.25925 0.18809 -0.72226 12 Ti -0.01310 0.01570 -4.40967 13 O 0.00560 0.00531 -1.03616 14 O 0.01144 -0.01191 4.00031 15 O -0.48240 0.02527 -0.68161 16 O 0.49214 0.01667 -0.74467 17 Ti 0.07807 -0.06046 -1.03626 18 Ti 0.15048 0.80069 3.16403 19 O -0.09734 -0.02907 -1.48502 20 O -2.25535 -0.68195 0.89001 21 O 2.04002 -0.40467 1.46135 22 Ti -1.46471 -0.04218 1.25728 23 Ti -0.01521 0.06495 -4.10396 24 O 0.00322 0.03384 -1.16006 25 O 0.10884 0.01188 4.06713 26 O -0.31985 0.01165 -0.72637 27 O 0.29806 -0.00599 -0.71903 28 Ti -0.05656 0.01381 -0.84647 29 Ti 1.10668 0.00956 4.55890 30 O -0.05009 0.13773 -1.15556 31 O -1.57930 0.02786 0.88418 32 O 2.77907 -0.04764 -1.06007 33 Ti -0.35478 -0.13219 -0.65286 34 Ti -0.01378 0.00507 -4.39128 35 O -0.00257 -0.00076 -1.04326 36 O 0.03196 0.00974 3.97760 37 O -0.46197 -0.00351 -0.69419 38 O 0.46597 0.01469 -0.73652 39 Ti 0.08389 0.06691 -1.06238 40 Ti 0.78528 0.06040 3.87315 41 O -0.10343 0.00479 -1.54153 42 O -2.20772 0.07925 0.11790 43 O 1.66564 -0.14000 1.09297 44 Ti 0.14069 0.42219 0.30067 45 Ti -0.03396 -0.22761 -4.19379 46 O -0.00826 0.10420 -1.11151 47 O 0.05276 0.01446 4.04694 48 O -0.32689 -0.02167 -0.72375 49 O 0.34052 -0.02022 -0.68381 50 Ti -0.04164 0.09353 -0.94345 51 Ti 0.50360 -0.36143 3.96068 52 O 0.04663 0.15350 -1.56490 53 O -1.55896 -0.00345 0.91810 54 O 2.39720 0.11116 -0.09837 55 Ti -0.49295 -0.34177 -1.02916 56 Ti 0.01171 -0.02550 -4.40951 57 O 0.00249 -0.00478 -1.02240 58 O 0.02230 0.02848 4.06316 59 O -0.48612 -0.02687 -0.67472 60 O 0.47157 -0.02319 -0.73060 61 Ti 0.05434 0.05351 -1.18368 62 Ti 0.11020 -0.71635 3.39782 63 O -0.04761 0.02512 -1.70739 64 O -2.62522 0.58712 0.60788 65 O 1.98216 0.53302 1.31142 66 Ti 0.43232 0.37584 -1.03630 67 Ti -0.01256 -0.23854 -4.40474 68 O 0.00645 -0.04047 -1.05059 69 O -0.02454 -0.04576 4.19949 70 O -0.38401 0.01045 -0.74183 71 O 0.37825 0.01240 -0.67895 72 Ti -0.04356 -0.01703 -0.69125 73 Ti -0.28669 -0.81656 2.82266 74 O 0.07344 -0.19159 -0.95667 75 O -1.78295 0.44804 1.37251 76 O 2.01755 0.46762 1.19961 77 Ti -0.37393 0.30387 -1.24700 78 Ti 0.00398 0.00765 -4.43200 79 O -0.00105 -0.00084 -1.01813 80 O 0.04181 -0.02480 4.05803 81 O -0.48488 0.00101 -0.68757 82 O 0.48963 -0.00892 -0.75005 83 Ti 0.04376 -0.06306 -1.15794 84 Ti 0.07327 -0.06002 3.26985 85 O -0.03169 -0.09284 -1.66095 86 O -2.69787 -0.02800 2.05832 87 O 2.76457 -0.01179 2.19311 88 Pt -0.00785 -0.03873 0.19343 89 Pt 0.12130 -0.05012 0.03648 90 Pt -0.22597 0.06018 0.08772 91 Pt 0.01447 -0.19372 -0.03236 92 Pt -0.03052 0.07607 0.05060 93 Pt 0.11892 0.02569 -0.04710 94 Pt 0.07580 -0.02067 -0.12820 95 Pt 0.01360 -0.02532 0.13254 96 Pt 0.09821 0.05140 -0.11293 97 Pt -0.05598 0.25111 -0.35977 98 Pt -0.07764 0.02910 -0.05246 99 Pt 0.13918 -0.01766 0.05862 100 Pt -0.10657 -0.20733 0.10409 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.3246 -0.0969 11.6406 89 Pt -3.5631 2.9938 11.6171 90 Pt -0.3781 1.7364 13.8847 91 Pt -1.1104 3.5005 12.1346 92 Pt 3.2519 -0.1517 11.6533 93 Pt -0.8208 -0.3355 12.2753 94 Pt 1.4375 -0.4807 13.7256 95 Pt 3.4550 6.0613 11.6236 96 Pt 3.3027 3.0122 11.6843 97 Pt 1.0556 1.5387 11.7014 98 Pt 0.8391 4.0725 14.3706 99 Pt 2.4151 1.9796 14.0720 100 Pt 1.1023 4.8450 11.9485 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:35:09 -568.14487 3 5 iter: 2 14:35:31 -2.7 -567.94474 3 3 iter: 3 14:35:52 -2.7 -567.95345 3 2 iter: 4 14:36:13 -3.0 -567.96642 2 2 iter: 5 14:36:34 -3.1 -567.95359 3 2 iter: 6 14:36:56 -3.2 -567.94387 2 2 iter: 7 14:37:17 -3.2 -567.94773 2 2 iter: 8 14:37:38 -3.4 -567.95100 2 2 iter: 9 14:37:59 -3.6 -567.94804 2 2 iter: 10 14:38:20 -3.8 -567.94910 2 2 iter: 11 14:38:41 -4.0 -567.94841 2 1 iter: 12 14:39:02 -4.0 -567.94837 2 2 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -158.94573 Potential: +100.78257 External: +0.00000 XC: -523.63386 Entropy (-ST): -1.84613 Local: +14.77172 ------------------------- Free Energy: -568.87143 Zero Kelvin: -567.94837 Fermi Level: -4.43173 Total Charge: 0.000000 electrons Dipole Moment: [-42.07426468 10.60287118 1.1545388 ] Forces in eV/Ang: 0 Ti -1.12851 -0.58126 0.99686 1 Ti -0.00464 0.41696 -4.31506 2 O 0.00157 -0.11188 -1.14751 3 O 0.06190 -0.00863 4.05967 4 O -0.37047 0.00390 -0.73558 5 O 0.36556 0.01581 -0.68238 6 Ti -0.05198 -0.09056 -0.96078 7 Ti -0.20860 1.14335 3.30657 8 O -0.02018 0.08612 -1.46020 9 O -1.76156 -0.54722 1.35856 10 O 1.91280 -0.54401 1.08322 11 Ti -0.25973 0.19523 -0.72454 12 Ti -0.01048 0.01730 -4.41046 13 O 0.00504 0.00454 -1.03632 14 O 0.01181 -0.01300 4.00041 15 O -0.48255 0.02346 -0.68146 16 O 0.48982 0.01766 -0.74303 17 Ti 0.07699 -0.05828 -1.03801 18 Ti 0.14214 0.84984 3.27041 19 O -0.09575 -0.02569 -1.48845 20 O -2.24762 -0.67364 0.89308 21 O 2.03985 -0.40137 1.46528 22 Ti -1.53003 0.08515 1.17101 23 Ti -0.01765 0.06723 -4.09849 24 O 0.00271 0.04072 -1.16100 25 O 0.11012 0.00242 4.07316 26 O -0.32174 0.01087 -0.72800 27 O 0.30049 -0.00568 -0.71884 28 Ti -0.05615 0.01389 -0.82432 29 Ti 1.11903 -0.03599 4.41281 30 O -0.04406 0.13636 -1.17573 31 O -1.56358 0.02701 0.87914 32 O 2.80321 -0.06224 -1.18638 33 Ti -0.37322 -0.12931 -0.64537 34 Ti -0.01210 0.00655 -4.38977 35 O -0.00257 -0.00077 -1.04365 36 O 0.03226 0.01026 3.97367 37 O -0.46198 -0.00282 -0.69333 38 O 0.46531 0.01412 -0.73817 39 Ti 0.08192 0.06324 -1.06606 40 Ti 0.79632 -0.01933 3.92024 41 O -0.10313 0.00623 -1.55896 42 O -2.25529 0.05061 0.08140 43 O 1.65884 -0.14778 1.08747 44 Ti 0.20887 0.32082 0.28764 45 Ti -0.03448 -0.25977 -4.20133 46 O -0.00727 0.10511 -1.10562 47 O 0.04406 0.01876 4.07451 48 O -0.33195 -0.02011 -0.72605 49 O 0.34590 -0.01707 -0.68284 50 Ti -0.03933 0.09440 -0.93996 51 Ti 0.46349 -0.25587 3.86551 52 O 0.04821 0.15164 -1.56046 53 O -1.53192 0.01582 0.91649 54 O 2.32626 0.15735 0.05720 55 Ti -0.50128 -0.34668 -1.03445 56 Ti 0.01187 -0.02664 -4.40801 57 O 0.00241 -0.00390 -1.02244 58 O 0.02327 0.02959 4.06341 59 O -0.48505 -0.02583 -0.67392 60 O 0.47202 -0.02165 -0.73309 61 Ti 0.05060 0.05176 -1.18723 62 Ti 0.08973 -0.70087 3.41161 63 O -0.04451 0.01200 -1.71154 64 O -2.60532 0.57731 0.64147 65 O 1.99024 0.53770 1.30593 66 Ti 0.43217 0.38518 -1.03798 67 Ti -0.01280 -0.21297 -4.42057 68 O 0.00621 -0.04755 -1.05076 69 O -0.02425 -0.04929 4.19721 70 O -0.38864 0.00658 -0.74073 71 O 0.38410 0.01064 -0.67713 72 Ti -0.04024 -0.01829 -0.69344 73 Ti -0.25629 -0.88600 2.93408 74 O 0.06910 -0.18741 -0.97816 75 O -1.81915 0.43077 1.40156 76 O 1.98268 0.43792 1.22997 77 Ti -0.36202 0.30056 -1.25150 78 Ti 0.00390 0.00556 -4.43290 79 O -0.00122 -0.00085 -1.01796 80 O 0.04020 -0.02454 4.06283 81 O -0.48355 0.00019 -0.68680 82 O 0.48838 -0.00974 -0.75040 83 Ti 0.04049 -0.05955 -1.16038 84 Ti 0.06112 -0.06122 3.27433 85 O -0.02934 -0.09396 -1.67251 86 O -2.69930 -0.03446 2.06642 87 O 2.76565 -0.01051 2.19171 88 Pt 0.04807 -0.05974 0.00564 89 Pt -0.06067 -0.06693 0.02838 90 Pt 0.09718 -0.00462 -0.03354 91 Pt 0.19487 -0.08721 -0.11301 92 Pt 0.02900 0.07115 0.07635 93 Pt 0.15586 -0.01252 0.01971 94 Pt -0.16100 0.02798 -0.16314 95 Pt -0.06172 -0.05312 0.02271 96 Pt 0.06893 -0.06649 0.16419 97 Pt -0.01056 0.22470 0.26141 98 Pt 0.01769 -0.10161 0.02349 99 Pt -0.03936 0.08941 -0.09427 100 Pt 0.03529 -0.06162 -0.26706 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2933 -0.1129 11.6422 89 Pt -3.5646 2.9699 11.6160 90 Pt -0.3770 1.7233 13.8460 91 Pt -1.1119 3.5280 12.1138 92 Pt 3.2551 -0.1202 11.6493 93 Pt -0.7824 -0.3455 12.2283 94 Pt 1.4365 -0.4653 13.6872 95 Pt 3.4532 6.0615 11.6241 96 Pt 3.3479 3.0242 11.6814 97 Pt 1.0621 1.6072 11.6877 98 Pt 0.8399 4.0587 14.3406 99 Pt 2.4458 1.9972 14.0506 100 Pt 1.1086 4.8449 11.9179 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:40:05 -568.03599 3 5 iter: 2 14:40:26 -2.9 -567.97554 3 2 iter: 3 14:40:48 -3.0 -567.99460 2 2 iter: 4 14:41:09 -3.1 -567.98940 3 2 iter: 5 14:41:31 -3.2 -567.97712 3 2 iter: 6 14:41:52 -3.3 -567.98222 3 2 iter: 7 14:42:14 -3.4 -567.99190 3 2 iter: 8 14:42:35 -3.5 -567.98122 2 2 iter: 9 14:42:56 -3.7 -567.97860 2 2 iter: 10 14:43:18 -3.9 -567.97928 2 2 iter: 11 14:43:39 -4.0 -567.97911 2 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.80722 Potential: +96.29187 External: +0.00000 XC: -524.32439 Entropy (-ST): -1.82783 Local: +14.77454 ------------------------- Free Energy: -568.89302 Zero Kelvin: -567.97911 Fermi Level: -4.43094 Total Charge: 0.000000 electrons Dipole Moment: [-40.69065775 10.05173076 1.16051701] Forces in eV/Ang: 0 Ti -1.07702 -0.50135 0.93964 1 Ti -0.00573 0.43132 -4.31391 2 O 0.00298 -0.11739 -1.15127 3 O 0.05845 -0.01848 4.05501 4 O -0.36531 0.00409 -0.73429 5 O 0.36152 0.01578 -0.68335 6 Ti -0.05421 -0.08853 -0.97340 7 Ti -0.21032 1.17792 3.35801 8 O -0.02151 0.10244 -1.46773 9 O -1.77063 -0.55180 1.36205 10 O 1.96591 -0.55014 1.08316 11 Ti -0.27143 0.19920 -0.72445 12 Ti -0.00993 0.01856 -4.41198 13 O 0.00514 0.00328 -1.03632 14 O 0.01149 -0.01505 3.99868 15 O -0.48400 0.02347 -0.68307 16 O 0.48990 0.01871 -0.74212 17 Ti 0.08011 -0.05776 -1.02786 18 Ti 0.12353 0.84633 3.22599 19 O -0.09512 -0.03923 -1.46932 20 O -2.23988 -0.70515 0.84548 21 O 2.04603 -0.39331 1.47524 22 Ti -1.64775 0.10776 1.05093 23 Ti -0.01860 0.07805 -4.08045 24 O 0.00163 0.04097 -1.16488 25 O 0.11858 0.00107 4.06524 26 O -0.31675 0.00839 -0.72865 27 O 0.29512 -0.00709 -0.72082 28 Ti -0.05805 0.01650 -0.81484 29 Ti 1.12545 -0.04534 4.34310 30 O -0.04698 0.15519 -1.17047 31 O -1.53642 0.01863 0.84999 32 O 2.86166 -0.09045 -1.29853 33 Ti -0.38416 -0.13404 -0.62589 34 Ti -0.01306 0.00934 -4.38842 35 O -0.00213 -0.00157 -1.04402 36 O 0.03207 0.00967 3.96955 37 O -0.46345 -0.00370 -0.69420 38 O 0.46671 0.01306 -0.73768 39 Ti 0.08500 0.06352 -1.06832 40 Ti 0.82589 -0.04298 3.91260 41 O -0.10735 0.00693 -1.57082 42 O -2.24711 0.06967 0.04837 43 O 1.65762 -0.15619 1.09197 44 Ti 0.15907 0.41497 0.26191 45 Ti -0.03426 -0.27854 -4.18913 46 O -0.00713 0.11040 -1.10704 47 O 0.04643 0.01472 4.07739 48 O -0.32769 -0.01948 -0.72799 49 O 0.34062 -0.01606 -0.68321 50 Ti -0.04154 0.09153 -0.93397 51 Ti 0.47773 -0.26414 3.80847 52 O 0.05814 0.15223 -1.55444 53 O -1.50651 0.03811 0.89226 54 O 2.38909 0.16870 -0.01907 55 Ti -0.50770 -0.34941 -1.02927 56 Ti 0.01051 -0.02716 -4.40545 57 O 0.00251 -0.00259 -1.02255 58 O 0.02437 0.03097 4.05934 59 O -0.48543 -0.02587 -0.67362 60 O 0.47301 -0.02115 -0.73432 61 Ti 0.05323 0.05078 -1.19174 62 Ti 0.06844 -0.72445 3.49232 63 O -0.04503 0.01022 -1.71844 64 O -2.61643 0.58920 0.60398 65 O 1.99999 0.54381 1.30517 66 Ti 0.43710 0.37837 -1.01887 67 Ti -0.01368 -0.21739 -4.42276 68 O 0.00641 -0.05134 -1.05184 69 O -0.02410 -0.04901 4.19866 70 O -0.38554 0.00616 -0.73961 71 O 0.38097 0.01161 -0.67719 72 Ti -0.04125 -0.01999 -0.70083 73 Ti -0.26086 -0.88268 2.93523 74 O 0.06868 -0.18519 -0.98613 75 O -1.81576 0.43309 1.40416 76 O 1.97847 0.44031 1.22011 77 Ti -0.36190 0.29908 -1.25192 78 Ti 0.00256 0.00100 -4.43276 79 O -0.00097 0.00043 -1.01748 80 O 0.03990 -0.02332 4.06342 81 O -0.48455 0.00075 -0.68680 82 O 0.49085 -0.00718 -0.75088 83 Ti 0.04327 -0.06015 -1.15698 84 Ti 0.06230 -0.07583 3.27516 85 O -0.02836 -0.10262 -1.66226 86 O -2.69187 -0.04399 2.06001 87 O 2.76800 -0.00838 2.18972 88 Pt -0.06576 -0.01593 -0.01484 89 Pt -0.01351 0.00146 0.04783 90 Pt 0.00631 0.12433 0.05367 91 Pt 0.02047 -0.19780 0.02976 92 Pt 0.02428 -0.00881 0.07507 93 Pt 0.03066 -0.02788 0.05201 94 Pt -0.00843 0.03730 -0.02310 95 Pt 0.01221 0.00232 0.02742 96 Pt 0.05384 -0.05765 0.13003 97 Pt 0.07292 0.04530 0.32400 98 Pt -0.01199 -0.03672 0.02420 99 Pt -0.06735 -0.01828 -0.07412 100 Pt 0.05001 -0.07067 -0.05495 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2980 -0.1293 11.6472 89 Pt -3.5622 2.9663 11.6223 90 Pt -0.3931 1.7278 13.8770 91 Pt -1.1054 3.4767 12.1021 92 Pt 3.2634 -0.0890 11.6569 93 Pt -0.7836 -0.3589 12.2603 94 Pt 1.4584 -0.4674 13.6810 95 Pt 3.4489 6.0378 11.6222 96 Pt 3.3578 3.0059 11.6998 97 Pt 1.0539 1.6042 11.7175 98 Pt 0.8345 4.0494 14.3784 99 Pt 2.4283 2.0073 14.0503 100 Pt 1.1038 4.8093 11.9332 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pti | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:44:42 -568.01602 3 5 iter: 2 14:45:04 -2.9 -567.98686 3 2 iter: 3 14:45:25 -3.1 -567.98235 3 2 iter: 4 14:45:46 -3.2 -567.97661 2 2 iter: 5 14:46:08 -3.2 -567.98415 3 2 iter: 6 14:46:29 -3.4 -567.97614 2 2 iter: 7 14:46:51 -3.4 -567.97311 3 2 iter: 8 14:47:12 -3.6 -567.97853 2 2 iter: 9 14:47:34 -3.7 -567.97920 2 2 iter: 10 14:47:55 -4.0 -567.97882 2 1 iter: 11 14:48:16 -4.0 -567.97892 2 2 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.29121 Potential: +95.75461 External: +0.00000 XC: -524.30471 Entropy (-ST): -1.84473 Local: +14.78476 ------------------------- Free Energy: -568.90129 Zero Kelvin: -567.97892 Fermi Level: -4.42459 Total Charge: -0.000000 electrons Dipole Moment: [-40.56073748 9.17807149 1.18216675] Forces in eV/Ang: 0 Ti -1.07455 -0.46078 1.02104 1 Ti -0.00473 0.42113 -4.31638 2 O 0.00198 -0.11530 -1.14891 3 O 0.05852 -0.02092 4.06042 4 O -0.36999 0.00410 -0.73236 5 O 0.36656 0.01531 -0.68367 6 Ti -0.05258 -0.08695 -0.98344 7 Ti -0.20592 1.20952 3.45161 8 O -0.02099 0.09347 -1.48625 9 O -1.80360 -0.54606 1.38339 10 O 2.00512 -0.53243 1.11899 11 Ti -0.26287 0.21436 -0.72976 12 Ti -0.00965 0.02095 -4.41194 13 O 0.00522 0.00241 -1.03669 14 O 0.01083 -0.01728 4.00023 15 O -0.48256 0.02232 -0.68334 16 O 0.48825 0.01821 -0.74006 17 Ti 0.07744 -0.05636 -1.02716 18 Ti 0.13797 0.84943 3.22366 19 O -0.09179 -0.03146 -1.46799 20 O -2.22462 -0.69723 0.84389 21 O 2.03388 -0.39407 1.47059 22 Ti -1.53136 -0.01363 1.00374 23 Ti -0.01627 0.08107 -4.08629 24 O 0.00210 0.04289 -1.16472 25 O 0.10814 0.00999 4.08436 26 O -0.32348 0.00827 -0.72792 27 O 0.30017 -0.00770 -0.71946 28 Ti -0.05707 0.01308 -0.80912 29 Ti 1.06026 -0.00213 4.31482 30 O -0.04444 0.16233 -1.17288 31 O -1.51052 0.01741 0.84233 32 O 2.77434 -0.06733 -1.02548 33 Ti -0.39589 -0.14196 -0.62697 34 Ti -0.01370 0.01012 -4.38589 35 O -0.00189 -0.00113 -1.04447 36 O 0.03282 0.01095 3.96833 37 O -0.46151 -0.00390 -0.69383 38 O 0.46665 0.01370 -0.73724 39 Ti 0.08178 0.06167 -1.07428 40 Ti 0.80051 -0.06800 3.97101 41 O -0.10414 0.00201 -1.57958 42 O -2.24379 0.02816 0.05855 43 O 1.66942 -0.15609 1.09771 44 Ti 0.19141 0.37936 0.25182 45 Ti -0.03274 -0.28696 -4.20009 46 O -0.00722 0.10882 -1.10392 47 O 0.04341 0.01418 4.09468 48 O -0.33444 -0.01827 -0.72623 49 O 0.34694 -0.01480 -0.68134 50 Ti -0.03867 0.09095 -0.94762 51 Ti 0.48537 -0.30221 3.87477 52 O 0.05833 0.12020 -1.58296 53 O -1.50415 0.03678 0.88843 54 O 2.37278 0.15730 0.04538 55 Ti -0.50763 -0.35012 -1.03434 56 Ti 0.00953 -0.02941 -4.40370 57 O 0.00270 -0.00146 -1.02289 58 O 0.02465 0.03143 4.06160 59 O -0.48367 -0.02489 -0.67270 60 O 0.47266 -0.01899 -0.73354 61 Ti 0.04983 0.04987 -1.19329 62 Ti 0.04203 -0.73605 3.51305 63 O -0.04077 0.00368 -1.72612 64 O -2.60342 0.58651 0.64158 65 O 2.01823 0.53820 1.31938 66 Ti 0.40874 0.38323 -1.02503 67 Ti -0.01340 -0.20049 -4.42966 68 O 0.00619 -0.05306 -1.05146 69 O -0.02253 -0.05012 4.19627 70 O -0.39126 0.00429 -0.73578 71 O 0.38659 0.01077 -0.67691 72 Ti -0.03883 -0.01856 -0.71794 73 Ti -0.24771 -0.90302 3.00794 74 O 0.06395 -0.16498 -1.00764 75 O -1.83661 0.42920 1.41835 76 O 1.98298 0.42034 1.24584 77 Ti -0.34230 0.29128 -1.26035 78 Ti 0.00249 -0.00044 -4.43358 79 O -0.00104 -0.00016 -1.01758 80 O 0.03799 -0.02288 4.06880 81 O -0.48276 0.00076 -0.68663 82 O 0.48988 -0.00713 -0.74792 83 Ti 0.04059 -0.05871 -1.15357 84 Ti 0.05300 -0.07722 3.27511 85 O -0.02890 -0.10883 -1.66419 86 O -2.68868 -0.05417 2.06733 87 O 2.76665 -0.00795 2.19164 88 Pt 0.04784 0.03288 -0.01922 89 Pt -0.10029 -0.01942 -0.02706 90 Pt 0.01004 -0.08944 0.12946 91 Pt -0.00144 -0.04035 -0.05527 92 Pt 0.00186 -0.09554 -0.02954 93 Pt 0.00473 0.09834 -0.05331 94 Pt -0.06607 -0.02397 0.03918 95 Pt -0.01484 0.01821 0.03277 96 Pt 0.05804 0.05816 -0.08795 97 Pt 0.04865 0.03688 -0.22601 98 Pt -0.03661 0.11072 -0.10443 99 Pt 0.08128 -0.11409 0.10738 100 Pt 0.08184 -0.04151 -0.03792 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2962 -0.1230 11.6453 89 Pt -3.5631 2.9677 11.6199 90 Pt -0.3869 1.7260 13.8651 91 Pt -1.1079 3.4963 12.1066 92 Pt 3.2602 -0.1009 11.6540 93 Pt -0.7832 -0.3538 12.2481 94 Pt 1.4500 -0.4666 13.6834 95 Pt 3.4505 6.0469 11.6230 96 Pt 3.3540 3.0129 11.6928 97 Pt 1.0570 1.6054 11.7062 98 Pt 0.8366 4.0530 14.3640 99 Pt 2.4350 2.0034 14.0504 100 Pt 1.1056 4.8229 11.9274 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:49:19 -568.08310 3 4 iter: 2 14:49:40 -2.9 -567.96311 3 3 iter: 3 14:50:02 -2.8 -567.97670 2 2 iter: 4 14:50:24 -3.5 -567.99350 2 2 iter: 5 14:50:45 -3.5 -567.99063 2 2 iter: 6 14:51:06 -3.6 -567.98755 2 1 iter: 7 14:51:28 -3.8 -567.98186 2 2 iter: 8 14:51:49 -3.8 -567.99260 2 2 iter: 9 14:52:11 -3.8 -567.98411 2 2 iter: 10 14:52:32 -4.0 -567.98640 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -154.08287 Potential: +96.50549 External: +0.00000 XC: -524.26145 Entropy (-ST): -1.83756 Local: +14.77121 ------------------------- Free Energy: -568.90518 Zero Kelvin: -567.98640 Fermi Level: -4.42683 Total Charge: 0.000000 electrons Dipole Moment: [-40.59831249 9.53188017 1.17402409] Forces in eV/Ang: 0 Ti -1.07609 -0.47507 0.99251 1 Ti -0.00536 0.42541 -4.31566 2 O 0.00244 -0.11639 -1.14974 3 O 0.05848 -0.02031 4.05948 4 O -0.36826 0.00392 -0.73298 5 O 0.36493 0.01542 -0.68371 6 Ti -0.05289 -0.08727 -0.97958 7 Ti -0.20652 1.19862 3.41102 8 O -0.02114 0.09744 -1.48017 9 O -1.79263 -0.54831 1.37595 10 O 1.99186 -0.53970 1.10578 11 Ti -0.26508 0.20960 -0.72566 12 Ti -0.00944 0.02010 -4.41250 13 O 0.00510 0.00265 -1.03664 14 O 0.01079 -0.01660 3.99932 15 O -0.48344 0.02273 -0.68338 16 O 0.48869 0.01830 -0.74072 17 Ti 0.07824 -0.05670 -1.02731 18 Ti 0.13224 0.84747 3.22553 19 O -0.09292 -0.03538 -1.46686 20 O -2.22956 -0.70002 0.84659 21 O 2.03821 -0.39384 1.47197 22 Ti -1.57400 0.03104 1.02533 23 Ti -0.01745 0.07974 -4.08436 24 O 0.00193 0.04224 -1.16477 25 O 0.11209 0.00652 4.07695 26 O -0.32101 0.00815 -0.72813 27 O 0.29848 -0.00773 -0.72004 28 Ti -0.05716 0.01424 -0.81227 29 Ti 1.08926 -0.01572 4.33227 30 O -0.04463 0.16021 -1.17361 31 O -1.52177 0.01736 0.84477 32 O 2.80914 -0.07624 -1.10258 33 Ti -0.39059 -0.13957 -0.62535 34 Ti -0.01307 0.01009 -4.38746 35 O -0.00205 -0.00138 -1.04434 36 O 0.03245 0.01040 3.96802 37 O -0.46259 -0.00408 -0.69406 38 O 0.46657 0.01342 -0.73733 39 Ti 0.08255 0.06274 -1.07137 40 Ti 0.80953 -0.05906 3.94828 41 O -0.10531 0.00414 -1.57398 42 O -2.24469 0.04403 0.05439 43 O 1.66451 -0.15621 1.09635 44 Ti 0.17894 0.39449 0.25777 45 Ti -0.03399 -0.28448 -4.19663 46 O -0.00705 0.10968 -1.10492 47 O 0.04434 0.01403 4.08860 48 O -0.33195 -0.01865 -0.72684 49 O 0.34495 -0.01531 -0.68199 50 Ti -0.03914 0.09115 -0.94204 51 Ti 0.48522 -0.28994 3.85007 52 O 0.05785 0.13222 -1.57408 53 O -1.50543 0.03785 0.88982 54 O 2.37952 0.16397 0.02250 55 Ti -0.50608 -0.35004 -1.03132 56 Ti 0.01055 -0.02862 -4.40476 57 O 0.00250 -0.00183 -1.02285 58 O 0.02433 0.03119 4.06059 59 O -0.48469 -0.02537 -0.67309 60 O 0.47256 -0.01972 -0.73371 61 Ti 0.05083 0.05038 -1.19225 62 Ti 0.04867 -0.73117 3.50186 63 O -0.04223 0.00645 -1.71977 64 O -2.60729 0.58760 0.62462 65 O 2.01163 0.54024 1.31426 66 Ti 0.41851 0.38072 -1.02224 67 Ti -0.01405 -0.20645 -4.42785 68 O 0.00636 -0.05260 -1.05189 69 O -0.02296 -0.04986 4.19774 70 O -0.38915 0.00478 -0.73707 71 O 0.38500 0.01116 -0.67710 72 Ti -0.03920 -0.01872 -0.71053 73 Ti -0.25297 -0.89542 2.97957 74 O 0.06557 -0.17311 -1.00219 75 O -1.82958 0.43088 1.41321 76 O 1.98135 0.42649 1.23758 77 Ti -0.34730 0.29395 -1.25607 78 Ti 0.00305 -0.00012 -4.43376 79 O -0.00115 0.00008 -1.01762 80 O 0.03843 -0.02299 4.06664 81 O -0.48390 0.00082 -0.68681 82 O 0.49001 -0.00722 -0.74893 83 Ti 0.04141 -0.05928 -1.15455 84 Ti 0.05601 -0.07875 3.27138 85 O -0.02868 -0.10697 -1.65937 86 O -2.68959 -0.05015 2.06436 87 O 2.76650 -0.00792 2.19066 88 Pt -0.00244 0.01921 -0.01870 89 Pt -0.06861 -0.00447 0.01082 90 Pt 0.02234 0.01730 0.10027 91 Pt 0.02947 -0.11350 -0.03538 92 Pt 0.02955 -0.03304 0.04212 93 Pt 0.02543 0.04737 0.00066 94 Pt -0.04864 0.01855 -0.00971 95 Pt -0.00338 -0.00071 0.02879 96 Pt 0.07447 -0.01743 0.02261 97 Pt 0.04407 0.07598 0.02510 98 Pt -0.02758 0.03544 -0.03877 99 Pt -0.00099 -0.06683 0.01582 100 Pt 0.06217 -0.07435 -0.06382 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2941 -0.1234 11.6447 89 Pt -3.5693 2.9605 11.6245 90 Pt -0.3936 1.7271 13.8863 91 Pt -1.1072 3.4607 12.0925 92 Pt 3.2661 -0.0870 11.6618 93 Pt -0.7842 -0.3511 12.2520 94 Pt 1.4507 -0.4671 13.6698 95 Pt 3.4475 6.0349 11.6252 96 Pt 3.3736 3.0043 11.6982 97 Pt 1.0563 1.6139 11.7123 98 Pt 0.8264 4.0539 14.3700 99 Pt 2.4286 2.0039 14.0467 100 Pt 1.1112 4.7978 11.9253 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:53:35 -568.03041 3 5 iter: 2 14:53:57 -3.1 -567.97737 3 2 iter: 3 14:54:18 -3.2 -567.98876 2 2 iter: 4 14:54:39 -3.4 -567.98926 2 2 iter: 5 14:55:01 -3.5 -567.98810 2 2 iter: 6 14:55:22 -3.6 -567.98106 2 2 iter: 7 14:55:44 -3.6 -567.98579 2 2 iter: 8 14:56:05 -3.8 -567.98642 2 2 iter: 9 14:56:26 -4.0 -567.98460 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.61610 Potential: +95.21072 External: +0.00000 XC: -524.43276 Entropy (-ST): -1.84547 Local: +14.77627 ------------------------- Free Energy: -568.90734 Zero Kelvin: -567.98460 Fermi Level: -4.42282 Total Charge: -0.000000 electrons Dipole Moment: [-40.73754735 8.40030466 1.187334 ] Forces in eV/Ang: 0 Ti -1.07458 -0.46020 1.00448 1 Ti -0.00498 0.42459 -4.31697 2 O 0.00207 -0.11659 -1.14949 3 O 0.05867 -0.02270 4.05781 4 O -0.37028 0.00368 -0.73161 5 O 0.36753 0.01506 -0.68385 6 Ti -0.05242 -0.08554 -0.98832 7 Ti -0.21074 1.21331 3.47906 8 O -0.02072 0.09646 -1.48295 9 O -1.80833 -0.54360 1.38586 10 O 2.01480 -0.52986 1.12120 11 Ti -0.25939 0.21391 -0.72902 12 Ti -0.00943 0.02210 -4.41366 13 O 0.00513 0.00184 -1.03665 14 O 0.01068 -0.01795 3.99912 15 O -0.48339 0.02228 -0.68362 16 O 0.48866 0.01794 -0.73919 17 Ti 0.07717 -0.05563 -1.02756 18 Ti 0.13559 0.84771 3.22086 19 O -0.09122 -0.03185 -1.46801 20 O -2.22595 -0.69920 0.84002 21 O 2.03741 -0.39303 1.47418 22 Ti -1.56050 -0.02307 0.95679 23 Ti -0.01650 0.08367 -4.08212 24 O 0.00217 0.04426 -1.16494 25 O 0.10814 0.01349 4.08606 26 O -0.32365 0.00804 -0.72780 27 O 0.30099 -0.00860 -0.71996 28 Ti -0.05667 0.01267 -0.81268 29 Ti 1.06946 -0.01014 4.31054 30 O -0.04677 0.15946 -1.17160 31 O -1.50875 0.00788 0.83564 32 O 2.78023 -0.06871 -1.06358 33 Ti -0.38996 -0.14069 -0.61631 34 Ti -0.01334 0.01101 -4.38628 35 O -0.00186 -0.00135 -1.04454 36 O 0.03233 0.01079 3.96648 37 O -0.46257 -0.00456 -0.69392 38 O 0.46699 0.01388 -0.73673 39 Ti 0.08153 0.06180 -1.07354 40 Ti 0.80140 -0.05667 3.94864 41 O -0.10484 0.00386 -1.58009 42 O -2.24310 0.02874 0.03635 43 O 1.66097 -0.15995 1.09244 44 Ti 0.17803 0.40107 0.24631 45 Ti -0.03333 -0.29681 -4.20186 46 O -0.00706 0.11058 -1.10309 47 O 0.04432 0.01274 4.09851 48 O -0.33489 -0.01741 -0.72572 49 O 0.34817 -0.01384 -0.68138 50 Ti -0.03803 0.08897 -0.95340 51 Ti 0.50578 -0.29580 3.87640 52 O 0.05964 0.10987 -1.58016 53 O -1.50429 0.04533 0.88064 54 O 2.39796 0.16545 0.03957 55 Ti -0.50577 -0.34844 -1.03080 56 Ti 0.01002 -0.02972 -4.40367 57 O 0.00256 -0.00080 -1.02277 58 O 0.02458 0.03191 4.05933 59 O -0.48451 -0.02443 -0.67283 60 O 0.47258 -0.01855 -0.73305 61 Ti 0.04924 0.04889 -1.19713 62 Ti 0.03593 -0.74889 3.54398 63 O -0.04013 0.00233 -1.72688 64 O -2.60440 0.58551 0.64370 65 O 2.01891 0.53934 1.31790 66 Ti 0.40905 0.38719 -1.02095 67 Ti -0.01439 -0.19636 -4.43554 68 O 0.00631 -0.05509 -1.05125 69 O -0.02215 -0.05108 4.19538 70 O -0.39207 0.00377 -0.73421 71 O 0.38844 0.01101 -0.67645 72 Ti -0.03809 -0.01813 -0.72715 73 Ti -0.24408 -0.90926 3.04117 74 O 0.06286 -0.16284 -1.01473 75 O -1.84255 0.42754 1.42280 76 O 1.98243 0.41459 1.24908 77 Ti -0.33915 0.28805 -1.26022 78 Ti 0.00291 -0.00253 -4.43477 79 O -0.00101 0.00024 -1.01728 80 O 0.03769 -0.02240 4.06884 81 O -0.48372 0.00116 -0.68648 82 O 0.49022 -0.00659 -0.74708 83 Ti 0.04015 -0.05879 -1.15468 84 Ti 0.05043 -0.07798 3.27347 85 O -0.02862 -0.10882 -1.66014 86 O -2.68527 -0.06113 2.06711 87 O 2.76650 -0.00641 2.19178 88 Pt -0.01445 0.00447 -0.00385 89 Pt -0.07639 0.02112 -0.04595 90 Pt 0.06259 -0.08053 0.02178 91 Pt 0.03653 0.01156 -0.00005 92 Pt -0.01973 -0.07830 -0.06577 93 Pt 0.02072 0.06005 -0.00982 94 Pt -0.02780 -0.03901 0.06132 95 Pt 0.01482 0.04939 0.00014 96 Pt 0.02358 0.02783 -0.04281 97 Pt 0.07599 0.03177 -0.01878 98 Pt 0.03045 0.06337 -0.09044 99 Pt -0.01139 -0.04662 0.05553 100 Pt -0.04991 -0.09514 -0.01828 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2950 -0.1232 11.6450 89 Pt -3.5665 2.9637 11.6224 90 Pt -0.3906 1.7266 13.8768 91 Pt -1.1075 3.4766 12.0988 92 Pt 3.2635 -0.0932 11.6583 93 Pt -0.7837 -0.3523 12.2503 94 Pt 1.4504 -0.4669 13.6759 95 Pt 3.4488 6.0402 11.6242 96 Pt 3.3648 3.0081 11.6958 97 Pt 1.0566 1.6101 11.7096 98 Pt 0.8309 4.0535 14.3673 99 Pt 2.4314 2.0037 14.0483 100 Pt 1.1087 4.8090 11.9262 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:57:29 -568.00257 2 4 iter: 2 14:57:50 -3.4 -567.97780 2 2 iter: 3 14:58:11 -3.5 -567.98607 2 1 iter: 4 14:58:33 -3.7 -567.99514 2 2 iter: 5 14:58:54 -3.7 -567.99114 2 1 iter: 6 14:59:15 -3.8 -567.97675 2 2 iter: 7 14:59:37 -3.6 -567.98006 2 2 iter: 8 14:59:58 -3.8 -567.98534 2 2 iter: 9 15:00:19 -4.2 -567.98786 2 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.76603 Potential: +96.25082 External: +0.00000 XC: -524.32686 Entropy (-ST): -1.84024 Local: +14.77433 ------------------------- Free Energy: -568.90798 Zero Kelvin: -567.98786 Fermi Level: -4.42425 Total Charge: 0.000000 electrons Dipole Moment: [-40.67149141 8.90825063 1.1840042 ] Forces in eV/Ang: 0 Ti -1.07487 -0.46714 1.00082 1 Ti -0.00520 0.42515 -4.31578 2 O 0.00224 -0.11662 -1.14967 3 O 0.05844 -0.02170 4.05842 4 O -0.36948 0.00377 -0.73226 5 O 0.36660 0.01515 -0.68383 6 Ti -0.05246 -0.08595 -0.98375 7 Ti -0.20760 1.20735 3.44719 8 O -0.02083 0.09651 -1.48058 9 O -1.80182 -0.54550 1.38227 10 O 2.00501 -0.53439 1.11492 11 Ti -0.26158 0.21122 -0.72687 12 Ti -0.00936 0.02139 -4.41256 13 O 0.00513 0.00201 -1.03664 14 O 0.01069 -0.01747 3.99888 15 O -0.48351 0.02244 -0.68357 16 O 0.48868 0.01811 -0.73989 17 Ti 0.07746 -0.05611 -1.02741 18 Ti 0.13385 0.84841 3.22222 19 O -0.09163 -0.03324 -1.46657 20 O -2.22754 -0.69943 0.84302 21 O 2.03765 -0.39307 1.47330 22 Ti -1.56489 0.00034 0.98760 23 Ti -0.01690 0.08218 -4.08274 24 O 0.00202 0.04327 -1.16494 25 O 0.10979 0.01038 4.08168 26 O -0.32269 0.00783 -0.72808 27 O 0.30010 -0.00822 -0.72005 28 Ti -0.05679 0.01357 -0.81222 29 Ti 1.08066 -0.01213 4.32008 30 O -0.04557 0.15978 -1.17141 31 O -1.51414 0.01184 0.83923 32 O 2.79081 -0.07217 -1.07867 33 Ti -0.38963 -0.13998 -0.62059 34 Ti -0.01332 0.01102 -4.38619 35 O -0.00191 -0.00150 -1.04445 36 O 0.03241 0.01055 3.96692 37 O -0.46256 -0.00435 -0.69406 38 O 0.46686 0.01346 -0.73710 39 Ti 0.08162 0.06208 -1.07246 40 Ti 0.80335 -0.05868 3.94935 41 O -0.10518 0.00409 -1.57748 42 O -2.24361 0.03467 0.04428 43 O 1.66226 -0.15848 1.09418 44 Ti 0.17778 0.40103 0.25083 45 Ti -0.03338 -0.29208 -4.19951 46 O -0.00707 0.11035 -1.10389 47 O 0.04412 0.01330 4.09452 48 O -0.33390 -0.01788 -0.72631 49 O 0.34684 -0.01433 -0.68161 50 Ti -0.03831 0.08948 -0.94734 51 Ti 0.49930 -0.29281 3.86061 52 O 0.05836 0.12055 -1.57545 53 O -1.50345 0.04235 0.88404 54 O 2.38838 0.16428 0.02579 55 Ti -0.50611 -0.34821 -1.03154 56 Ti 0.00995 -0.02931 -4.40326 57 O 0.00256 -0.00106 -1.02279 58 O 0.02454 0.03170 4.05980 59 O -0.48439 -0.02476 -0.67296 60 O 0.47264 -0.01907 -0.73343 61 Ti 0.04972 0.04937 -1.19496 62 Ti 0.03922 -0.74068 3.52452 63 O -0.04087 0.00448 -1.72392 64 O -2.60550 0.58691 0.63223 65 O 2.01571 0.53954 1.31639 66 Ti 0.41360 0.38393 -1.02098 67 Ti -0.01409 -0.20056 -4.43210 68 O 0.00632 -0.05396 -1.05167 69 O -0.02246 -0.05050 4.19664 70 O -0.39097 0.00445 -0.73544 71 O 0.38709 0.01106 -0.67672 72 Ti -0.03841 -0.01854 -0.71871 73 Ti -0.24785 -0.90352 3.01142 74 O 0.06401 -0.16767 -1.00886 75 O -1.83673 0.42922 1.41934 76 O 1.98144 0.41883 1.24491 77 Ti -0.34211 0.29048 -1.25780 78 Ti 0.00280 -0.00193 -4.43351 79 O -0.00107 0.00031 -1.01738 80 O 0.03794 -0.02252 4.06771 81 O -0.48375 0.00100 -0.68667 82 O 0.49020 -0.00652 -0.74792 83 Ti 0.04064 -0.05898 -1.15442 84 Ti 0.05251 -0.07870 3.27228 85 O -0.02864 -0.10833 -1.65923 86 O -2.68736 -0.05640 2.06574 87 O 2.76619 -0.00705 2.19128 88 Pt -0.00504 0.02253 -0.01585 89 Pt -0.07639 0.00146 -0.01583 90 Pt 0.04014 -0.03241 0.05644 91 Pt 0.03995 -0.05315 -0.02619 92 Pt 0.02104 -0.04997 -0.00730 93 Pt 0.02544 0.06455 -0.01130 94 Pt -0.04246 0.00481 0.01731 95 Pt 0.00389 0.01962 0.01125 96 Pt 0.05791 0.00099 -0.02149 97 Pt 0.03880 0.06753 -0.00587 98 Pt -0.00813 0.05149 -0.05250 99 Pt 0.00674 -0.06822 0.04806 100 Pt 0.01414 -0.07807 -0.05330 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2944 -0.1234 11.6448 89 Pt -3.5685 2.9614 11.6240 90 Pt -0.3928 1.7269 13.8837 91 Pt -1.1073 3.4650 12.0942 92 Pt 3.2654 -0.0887 11.6609 93 Pt -0.7841 -0.3515 12.2516 94 Pt 1.4507 -0.4670 13.6715 95 Pt 3.4479 6.0363 11.6249 96 Pt 3.3712 3.0053 11.6976 97 Pt 1.0564 1.6128 11.7115 98 Pt 0.8276 4.0538 14.3692 99 Pt 2.4294 2.0039 14.0471 100 Pt 1.1106 4.8009 11.9256 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:01:22 -567.96867 3 4 iter: 2 15:01:43 -3.1 -568.02531 3 2 iter: 3 15:02:05 -3.2 -567.99553 2 2 iter: 4 15:02:26 -3.7 -567.98496 2 1 iter: 5 15:02:47 -3.8 -567.98128 2 1 iter: 6 15:03:08 -3.8 -567.98839 2 1 iter: 7 15:03:29 -4.0 -567.98689 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.29184 Potential: +95.82056 External: +0.00000 XC: -524.37152 Entropy (-ST): -1.84026 Local: +14.77603 ------------------------- Free Energy: -568.90702 Zero Kelvin: -567.98689 Fermi Level: -4.42395 Total Charge: 0.000000 electrons Dipole Moment: [-40.7191181 8.54131052 1.18770698] Forces in eV/Ang: 0 Ti -1.07588 -0.46008 1.00049 1 Ti -0.00563 0.42461 -4.31684 2 O 0.00219 -0.11663 -1.14942 3 O 0.05857 -0.02283 4.05959 4 O -0.36981 0.00361 -0.73182 5 O 0.36758 0.01504 -0.68395 6 Ti -0.05259 -0.08535 -0.98767 7 Ti -0.20900 1.20805 3.46586 8 O -0.02094 0.09582 -1.48202 9 O -1.80689 -0.54437 1.38426 10 O 2.01257 -0.53109 1.11881 11 Ti -0.25988 0.21584 -0.72759 12 Ti -0.00863 0.02184 -4.41305 13 O 0.00502 0.00175 -1.03654 14 O 0.01052 -0.01804 3.99933 15 O -0.48395 0.02222 -0.68369 16 O 0.48842 0.01787 -0.73943 17 Ti 0.07731 -0.05586 -1.02756 18 Ti 0.13559 0.84798 3.21609 19 O -0.09132 -0.03218 -1.46315 20 O -2.22636 -0.69971 0.83931 21 O 2.03724 -0.39328 1.47408 22 Ti -1.56258 -0.01767 0.96785 23 Ti -0.01684 0.08297 -4.08317 24 O 0.00213 0.04392 -1.16477 25 O 0.10868 0.01319 4.08548 26 O -0.32320 0.00761 -0.72786 27 O 0.30094 -0.00842 -0.72007 28 Ti -0.05666 0.01311 -0.81263 29 Ti 1.07791 -0.00853 4.31187 30 O -0.04709 0.15770 -1.17009 31 O -1.51153 0.00847 0.83816 32 O 2.78142 -0.07072 -1.08188 33 Ti -0.39139 -0.13970 -0.61637 34 Ti -0.01288 0.01124 -4.38612 35 O -0.00198 -0.00150 -1.04439 36 O 0.03226 0.01056 3.96632 37 O -0.46301 -0.00448 -0.69405 38 O 0.46685 0.01340 -0.73688 39 Ti 0.08159 0.06221 -1.07343 40 Ti 0.80208 -0.05869 3.94871 41 O -0.10469 0.00449 -1.57593 42 O -2.24321 0.03155 0.04006 43 O 1.66188 -0.16013 1.09304 44 Ti 0.18085 0.39860 0.24816 45 Ti -0.03362 -0.29457 -4.20166 46 O -0.00697 0.11045 -1.10343 47 O 0.04408 0.01294 4.09973 48 O -0.33457 -0.01747 -0.72593 49 O 0.34793 -0.01405 -0.68154 50 Ti -0.03795 0.08913 -0.95204 51 Ti 0.50579 -0.29509 3.87330 52 O 0.05931 0.11197 -1.57735 53 O -1.50453 0.04412 0.88202 54 O 2.39349 0.16588 0.04465 55 Ti -0.50573 -0.35083 -1.03141 56 Ti 0.01031 -0.02968 -4.40322 57 O 0.00244 -0.00079 -1.02268 58 O 0.02444 0.03185 4.05973 59 O -0.48476 -0.02454 -0.67299 60 O 0.47254 -0.01861 -0.73326 61 Ti 0.04934 0.04927 -1.19558 62 Ti 0.03536 -0.74489 3.53296 63 O -0.04008 0.00255 -1.72008 64 O -2.60448 0.58582 0.63957 65 O 2.01815 0.53945 1.31736 66 Ti 0.40859 0.38670 -1.02295 67 Ti -0.01488 -0.19810 -4.43418 68 O 0.00645 -0.05470 -1.05126 69 O -0.02207 -0.05096 4.19647 70 O -0.39163 0.00415 -0.73461 71 O 0.38850 0.01084 -0.67673 72 Ti -0.03812 -0.01827 -0.72418 73 Ti -0.24504 -0.90691 3.02894 74 O 0.06280 -0.16296 -1.01217 75 O -1.84060 0.42859 1.42084 76 O 1.98236 0.41626 1.24702 77 Ti -0.33850 0.28806 -1.26060 78 Ti 0.00359 -0.00250 -4.43395 79 O -0.00116 0.00031 -1.01723 80 O 0.03756 -0.02239 4.06904 81 O -0.48431 0.00095 -0.68673 82 O 0.49002 -0.00640 -0.74739 83 Ti 0.04031 -0.05861 -1.15369 84 Ti 0.05048 -0.07774 3.26605 85 O -0.02872 -0.10950 -1.65393 86 O -2.68506 -0.05983 2.06734 87 O 2.76605 -0.00587 2.19193 88 Pt -0.00729 0.01696 -0.01485 89 Pt -0.09176 0.00876 -0.03510 90 Pt 0.05370 -0.06442 0.03186 91 Pt 0.03100 -0.02936 -0.00265 92 Pt 0.01879 -0.05205 -0.03781 93 Pt 0.02453 0.07333 -0.01719 94 Pt -0.03692 -0.00099 0.03227 95 Pt 0.01191 0.02829 0.00620 96 Pt 0.06335 0.01422 -0.04521 97 Pt 0.05570 0.04422 -0.01154 98 Pt 0.00767 0.06541 -0.05628 99 Pt -0.00768 -0.05714 0.06370 100 Pt -0.02266 -0.08412 -0.04703 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2949 -0.1233 11.6449 89 Pt -3.5668 2.9634 11.6227 90 Pt -0.3909 1.7267 13.8778 91 Pt -1.1075 3.4749 12.0981 92 Pt 3.2638 -0.0926 11.6587 93 Pt -0.7838 -0.3522 12.2505 94 Pt 1.4505 -0.4669 13.6752 95 Pt 3.4487 6.0397 11.6243 96 Pt 3.3657 3.0077 11.6960 97 Pt 1.0566 1.6105 11.7098 98 Pt 0.8304 4.0535 14.3676 99 Pt 2.4312 2.0037 14.0482 100 Pt 1.1090 4.8078 11.9261 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:04:32 -568.00003 2 4 iter: 2 15:04:54 -2.6 -568.36871 3 4 iter: 3 15:05:16 -2.5 -568.03271 3 3 iter: 4 15:05:37 -3.2 -568.01080 2 1 iter: 5 15:05:58 -3.5 -567.99644 2 1 iter: 6 15:06:19 -3.9 -567.98867 2 1 iter: 7 15:06:40 -3.9 -567.98918 2 2 iter: 8 15:07:02 -4.0 -567.98330 2 2 iter: 9 15:07:23 -3.9 -567.98694 2 2 iter: 10 15:07:44 -4.2 -567.98862 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.84687 Potential: +96.32499 External: +0.00000 XC: -524.32180 Entropy (-ST): -1.83871 Local: +14.77442 ------------------------- Free Energy: -568.90798 Zero Kelvin: -567.98862 Fermi Level: -4.42542 Total Charge: 0.000000 electrons Dipole Moment: [-40.67919878 8.85673662 1.18274985] Forces in eV/Ang: 0 Ti -1.07751 -0.46423 1.00109 1 Ti -0.00532 0.42476 -4.31649 2 O 0.00225 -0.11633 -1.14947 3 O 0.05876 -0.02175 4.05870 4 O -0.36945 0.00391 -0.73211 5 O 0.36681 0.01519 -0.68386 6 Ti -0.05255 -0.08635 -0.98509 7 Ti -0.20702 1.20742 3.45097 8 O -0.02083 0.09670 -1.48060 9 O -1.80317 -0.54551 1.38300 10 O 2.00682 -0.53437 1.11594 11 Ti -0.26182 0.21455 -0.72768 12 Ti -0.00906 0.02135 -4.41292 13 O 0.00510 0.00220 -1.03668 14 O 0.01066 -0.01745 3.99922 15 O -0.48357 0.02244 -0.68359 16 O 0.48855 0.01821 -0.73976 17 Ti 0.07723 -0.05614 -1.02721 18 Ti 0.13497 0.84816 3.21969 19 O -0.09161 -0.03348 -1.46499 20 O -2.22728 -0.69967 0.84307 21 O 2.03762 -0.39366 1.47365 22 Ti -1.56503 -0.00191 0.98492 23 Ti -0.01723 0.08133 -4.08404 24 O 0.00209 0.04341 -1.16491 25 O 0.10989 0.01078 4.08213 26 O -0.32261 0.00807 -0.72791 27 O 0.30035 -0.00808 -0.72000 28 Ti -0.05671 0.01336 -0.81251 29 Ti 1.08046 -0.01170 4.31943 30 O -0.04567 0.15968 -1.17155 31 O -1.51426 0.01110 0.83868 32 O 2.79063 -0.07162 -1.07483 33 Ti -0.39057 -0.14052 -0.62048 34 Ti -0.01281 0.01057 -4.38656 35 O -0.00194 -0.00134 -1.04445 36 O 0.03238 0.01066 3.96700 37 O -0.46275 -0.00425 -0.69402 38 O 0.46672 0.01374 -0.73696 39 Ti 0.08151 0.06192 -1.07243 40 Ti 0.80405 -0.05872 3.94772 41 O -0.10509 0.00428 -1.57640 42 O -2.24334 0.03331 0.04343 43 O 1.66190 -0.15897 1.09405 44 Ti 0.17816 0.39810 0.24945 45 Ti -0.03387 -0.29133 -4.20059 46 O -0.00702 0.11003 -1.10358 47 O 0.04411 0.01318 4.09519 48 O -0.33387 -0.01798 -0.72617 49 O 0.34719 -0.01441 -0.68160 50 Ti -0.03812 0.09001 -0.94863 51 Ti 0.50004 -0.29294 3.86197 52 O 0.05845 0.11954 -1.57632 53 O -1.50374 0.04292 0.88352 54 O 2.38970 0.16473 0.02706 55 Ti -0.50617 -0.35084 -1.03183 56 Ti 0.01040 -0.02930 -4.40379 57 O 0.00252 -0.00125 -1.02281 58 O 0.02449 0.03162 4.06003 59 O -0.48463 -0.02477 -0.67296 60 O 0.47253 -0.01910 -0.73329 61 Ti 0.04942 0.04942 -1.19426 62 Ti 0.03874 -0.74109 3.52490 63 O -0.04082 0.00460 -1.72325 64 O -2.60547 0.58677 0.63365 65 O 2.01615 0.53994 1.31659 66 Ti 0.41169 0.38489 -1.02161 67 Ti -0.01427 -0.20005 -4.43247 68 O 0.00635 -0.05405 -1.05170 69 O -0.02239 -0.05061 4.19704 70 O -0.39101 0.00412 -0.73527 71 O 0.38740 0.01093 -0.67679 72 Ti -0.03835 -0.01834 -0.71899 73 Ti -0.24750 -0.90321 3.01466 74 O 0.06384 -0.16718 -1.00972 75 O -1.83774 0.42930 1.41988 76 O 1.98212 0.41860 1.24575 77 Ti -0.34139 0.29010 -1.25896 78 Ti 0.00315 -0.00149 -4.43399 79 O -0.00111 0.00015 -1.01741 80 O 0.03784 -0.02259 4.06841 81 O -0.48389 0.00090 -0.68671 82 O 0.49010 -0.00682 -0.74777 83 Ti 0.04023 -0.05896 -1.15372 84 Ti 0.05177 -0.07901 3.26993 85 O -0.02867 -0.10858 -1.65799 86 O -2.68721 -0.05618 2.06606 87 O 2.76628 -0.00655 2.19143 88 Pt -0.00768 0.02325 -0.01439 89 Pt -0.07460 0.00324 -0.01809 90 Pt 0.03653 -0.03986 0.05658 91 Pt 0.03907 -0.04502 -0.02517 92 Pt 0.02353 -0.05668 -0.01467 93 Pt 0.02342 0.06838 -0.01159 94 Pt -0.03858 0.00240 0.02966 95 Pt 0.00571 0.02260 0.01101 96 Pt 0.05674 0.00311 -0.02239 97 Pt 0.03872 0.06277 -0.01080 98 Pt -0.00424 0.05180 -0.05248 99 Pt 0.00466 -0.06997 0.05354 100 Pt 0.00471 -0.07718 -0.05111 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2969 -0.1128 11.6434 89 Pt -3.5757 2.9597 11.6248 90 Pt -0.3905 1.7260 13.8936 91 Pt -1.1088 3.4536 12.0937 92 Pt 3.2638 -0.0973 11.6633 93 Pt -0.7852 -0.3409 12.2479 94 Pt 1.4383 -0.4706 13.6721 95 Pt 3.4449 6.0364 11.6287 96 Pt 3.3785 3.0034 11.6977 97 Pt 1.0599 1.6157 11.7126 98 Pt 0.8244 4.0578 14.3606 99 Pt 2.4261 1.9945 14.0540 100 Pt 1.1107 4.7900 11.9158 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:08:47 -567.96580 2 4 iter: 2 15:09:09 -2.8 -568.13032 3 3 iter: 3 15:09:30 -2.8 -568.01433 3 2 iter: 4 15:09:52 -3.4 -567.99040 2 2 iter: 5 15:10:13 -3.5 -567.98773 1 2 iter: 6 15:10:34 -3.6 -567.99123 2 2 iter: 7 15:10:56 -3.7 -567.98967 2 2 iter: 8 15:11:17 -3.9 -567.99018 2 2 iter: 9 15:11:39 -4.0 -567.99056 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -153.41387 Potential: +95.95454 External: +0.00000 XC: -524.37886 Entropy (-ST): -1.84512 Local: +14.77019 ------------------------- Free Energy: -568.91312 Zero Kelvin: -567.99056 Fermi Level: -4.42325 Total Charge: 0.000000 electrons Dipole Moment: [-40.91954623 8.1089037 1.18898199] Forces in eV/Ang: 0 Ti -1.06713 -0.45857 0.98858 1 Ti -0.00435 0.42360 -4.31673 2 O 0.00206 -0.11596 -1.14962 3 O 0.05764 -0.02357 4.06054 4 O -0.37075 0.00376 -0.73177 5 O 0.36758 0.01482 -0.68361 6 Ti -0.05237 -0.08530 -0.98667 7 Ti -0.21181 1.20719 3.46168 8 O -0.02091 0.09813 -1.47404 9 O -1.80450 -0.54273 1.38455 10 O 2.00476 -0.53221 1.11506 11 Ti -0.25863 0.21395 -0.73022 12 Ti -0.00988 0.02268 -4.41299 13 O 0.00508 0.00176 -1.03698 14 O 0.01079 -0.01778 3.99968 15 O -0.48303 0.02214 -0.68350 16 O 0.48869 0.01775 -0.73925 17 Ti 0.07670 -0.05490 -1.02865 18 Ti 0.13533 0.85644 3.24237 19 O -0.09088 -0.03007 -1.47036 20 O -2.23271 -0.69433 0.84877 21 O 2.04071 -0.39532 1.47604 22 Ti -1.58215 -0.03832 0.95663 23 Ti -0.01648 0.08197 -4.08385 24 O 0.00202 0.04364 -1.16476 25 O 0.10884 0.01527 4.09233 26 O -0.32387 0.00781 -0.72755 27 O 0.30138 -0.00862 -0.72008 28 Ti -0.05617 0.01294 -0.81922 29 Ti 1.07976 -0.02147 4.33957 30 O -0.04891 0.15445 -1.16841 31 O -1.51697 0.00341 0.83753 32 O 2.77774 -0.06692 -1.06037 33 Ti -0.38516 -0.14123 -0.61465 34 Ti -0.01301 0.01054 -4.38576 35 O -0.00186 -0.00121 -1.04481 36 O 0.03184 0.01084 3.96737 37 O -0.46253 -0.00461 -0.69395 38 O 0.46650 0.01372 -0.73644 39 Ti 0.08120 0.06164 -1.06916 40 Ti 0.80094 -0.05108 3.92578 41 O -0.10506 0.00727 -1.57697 42 O -2.23735 0.03610 0.02990 43 O 1.65145 -0.16135 1.08560 44 Ti 0.15450 0.42450 0.23789 45 Ti -0.03352 -0.29389 -4.20361 46 O -0.00714 0.11009 -1.10321 47 O 0.04578 0.00992 4.10007 48 O -0.33517 -0.01738 -0.72505 49 O 0.34828 -0.01364 -0.68166 50 Ti -0.03779 0.08863 -0.95529 51 Ti 0.53428 -0.28316 3.89613 52 O 0.05707 0.10538 -1.57220 53 O -1.51265 0.04816 0.88052 54 O 2.41695 0.16936 0.02924 55 Ti -0.50487 -0.34723 -1.03197 56 Ti 0.01013 -0.02967 -4.40347 57 O 0.00253 -0.00084 -1.02303 58 O 0.02440 0.03182 4.06024 59 O -0.48439 -0.02415 -0.67320 60 O 0.47225 -0.01873 -0.73244 61 Ti 0.04893 0.04830 -1.19615 62 Ti 0.04233 -0.75326 3.54687 63 O -0.04050 0.00340 -1.72479 64 O -2.60485 0.58195 0.63883 65 O 2.01461 0.54155 1.31538 66 Ti 0.41540 0.38783 -1.02282 67 Ti -0.01393 -0.19685 -4.43457 68 O 0.00628 -0.05490 -1.05161 69 O -0.02266 -0.05097 4.19617 70 O -0.39226 0.00374 -0.73412 71 O 0.38838 0.01092 -0.67626 72 Ti -0.03791 -0.01795 -0.72290 73 Ti -0.24012 -0.91710 3.05520 74 O 0.06249 -0.16731 -1.01304 75 O -1.84481 0.42602 1.42483 76 O 1.97938 0.41316 1.24954 77 Ti -0.34066 0.28813 -1.26216 78 Ti 0.00257 -0.00250 -4.43436 79 O -0.00094 0.00008 -1.01753 80 O 0.03785 -0.02264 4.06997 81 O -0.48359 0.00108 -0.68638 82 O 0.49015 -0.00655 -0.74701 83 Ti 0.03969 -0.05853 -1.15586 84 Ti 0.04931 -0.07741 3.26927 85 O -0.02852 -0.10742 -1.65905 86 O -2.68334 -0.06454 2.06614 87 O 2.76660 -0.00577 2.19221 88 Pt 0.00991 -0.03743 -0.00647 89 Pt -0.01717 0.05246 -0.04347 90 Pt 0.06230 -0.04861 -0.00485 91 Pt -0.01186 0.00704 -0.00087 92 Pt -0.03028 -0.01437 -0.04803 93 Pt -0.04528 0.01627 -0.01992 94 Pt 0.02812 -0.03462 0.04760 95 Pt 0.01184 0.03791 -0.03667 96 Pt 0.01526 -0.01656 -0.01135 97 Pt 0.09479 0.03898 0.03643 98 Pt 0.05504 0.04214 -0.04565 99 Pt -0.03409 -0.00539 -0.01731 100 Pt -0.04323 -0.08342 -0.02018 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2942 -0.1090 11.6419 89 Pt -3.5832 2.9652 11.6232 90 Pt -0.3853 1.7239 13.9005 91 Pt -1.1133 3.4406 12.0900 92 Pt 3.2611 -0.0986 11.6616 93 Pt -0.7829 -0.3343 12.2448 94 Pt 1.4382 -0.4765 13.6728 95 Pt 3.4396 6.0378 11.6297 96 Pt 3.3896 2.9994 11.6990 97 Pt 1.0677 1.6222 11.7139 98 Pt 0.8268 4.0634 14.3534 99 Pt 2.4219 1.9895 14.0535 100 Pt 1.1099 4.7732 11.9061 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | Pt| Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:12:41 -567.96865 3 4 iter: 2 15:13:03 -2.7 -568.16109 3 3 iter: 3 15:13:25 -2.7 -568.02679 3 2 iter: 4 15:13:46 -3.3 -567.99860 2 2 iter: 5 15:14:08 -3.6 -567.98816 2 2 iter: 6 15:14:29 -3.6 -567.99010 2 1 iter: 7 15:14:50 -3.8 -568.00052 2 2 iter: 8 15:15:11 -3.7 -567.99005 2 2 iter: 9 15:15:33 -4.0 -567.99568 2 2 iter: 10 15:15:54 -4.0 -567.99288 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.94007 Potential: +95.59010 External: +0.00000 XC: -524.48906 Entropy (-ST): -1.84679 Local: +14.76954 ------------------------- Free Energy: -568.91628 Zero Kelvin: -567.99288 Fermi Level: -4.42127 Total Charge: 0.000000 electrons Dipole Moment: [-40.86418167 7.70055391 1.19457098] Forces in eV/Ang: 0 Ti -1.05687 -0.45294 0.98360 1 Ti -0.00446 0.42304 -4.31594 2 O 0.00204 -0.11513 -1.14984 3 O 0.05645 -0.02468 4.06012 4 O -0.37071 0.00415 -0.73195 5 O 0.36764 0.01500 -0.68316 6 Ti -0.05237 -0.08470 -0.98660 7 Ti -0.21370 1.20263 3.45143 8 O -0.02124 0.09991 -1.47191 9 O -1.80580 -0.54194 1.38721 10 O 2.00170 -0.53484 1.11147 11 Ti -0.25907 0.21517 -0.73293 12 Ti -0.00955 0.02326 -4.41314 13 O 0.00494 0.00152 -1.03730 14 O 0.01107 -0.01808 4.00008 15 O -0.48259 0.02226 -0.68316 16 O 0.48799 0.01779 -0.73923 17 Ti 0.07648 -0.05507 -1.03150 18 Ti 0.13497 0.85733 3.24327 19 O -0.09024 -0.02491 -1.47211 20 O -2.23318 -0.69358 0.84754 21 O 2.04441 -0.39492 1.47954 22 Ti -1.60450 -0.06820 0.94642 23 Ti -0.01672 0.08042 -4.08454 24 O 0.00203 0.04385 -1.16449 25 O 0.10763 0.01841 4.10083 26 O -0.32406 0.00716 -0.72752 27 O 0.30158 -0.00888 -0.71996 28 Ti -0.05565 0.01322 -0.82072 29 Ti 1.08593 -0.02738 4.32487 30 O -0.05089 0.15795 -1.16691 31 O -1.51496 -0.00110 0.83274 32 O 2.75882 -0.06131 -1.04858 33 Ti -0.38346 -0.14432 -0.61013 34 Ti -0.01287 0.01092 -4.38538 35 O -0.00181 -0.00141 -1.04522 36 O 0.03151 0.01085 3.96752 37 O -0.46198 -0.00469 -0.69387 38 O 0.46563 0.01340 -0.73616 39 Ti 0.08076 0.06205 -1.06769 40 Ti 0.79508 -0.05231 3.92295 41 O -0.10591 0.00899 -1.57475 42 O -2.23139 0.03902 0.02259 43 O 1.64820 -0.16418 1.08164 44 Ti 0.12637 0.45466 0.22310 45 Ti -0.03390 -0.29491 -4.20681 46 O -0.00718 0.10970 -1.10278 47 O 0.04764 0.00632 4.10484 48 O -0.33555 -0.01700 -0.72430 49 O 0.34887 -0.01343 -0.68167 50 Ti -0.03741 0.08785 -0.95932 51 Ti 0.56897 -0.27666 3.91802 52 O 0.05584 0.09557 -1.57002 53 O -1.52070 0.05387 0.87945 54 O 2.43781 0.17237 0.02429 55 Ti -0.50433 -0.34490 -1.03262 56 Ti 0.01021 -0.02962 -4.40296 57 O 0.00248 -0.00055 -1.02337 58 O 0.02431 0.03193 4.06081 59 O -0.48386 -0.02403 -0.67332 60 O 0.47138 -0.01831 -0.73208 61 Ti 0.04843 0.04810 -1.19532 62 Ti 0.04643 -0.74251 3.52390 63 O -0.04059 0.00322 -1.72404 64 O -2.60392 0.58213 0.63562 65 O 2.00894 0.54445 1.30970 66 Ti 0.41974 0.38953 -1.02296 67 Ti -0.01437 -0.19361 -4.43560 68 O 0.00633 -0.05580 -1.05179 69 O -0.02292 -0.05114 4.19575 70 O -0.39220 0.00335 -0.73345 71 O 0.38870 0.01075 -0.67611 72 Ti -0.03773 -0.01832 -0.72155 73 Ti -0.23785 -0.91888 3.05901 74 O 0.06166 -0.16910 -1.01475 75 O -1.84899 0.42469 1.42868 76 O 1.97250 0.40946 1.25020 77 Ti -0.34080 0.28719 -1.26517 78 Ti 0.00271 -0.00353 -4.43431 79 O -0.00094 0.00023 -1.01769 80 O 0.03771 -0.02252 4.07156 81 O -0.48308 0.00101 -0.68638 82 O 0.48946 -0.00635 -0.74669 83 Ti 0.03947 -0.05870 -1.15612 84 Ti 0.04694 -0.07536 3.26906 85 O -0.02840 -0.10723 -1.66110 86 O -2.68007 -0.07143 2.06600 87 O 2.76677 -0.00510 2.19282 88 Pt -0.00965 -0.02428 0.00107 89 Pt -0.01361 0.01633 -0.02712 90 Pt 0.04797 -0.01978 -0.05099 91 Pt 0.02236 0.00894 0.03632 92 Pt -0.01339 -0.02579 -0.01628 93 Pt -0.01139 0.00617 -0.00200 94 Pt 0.01924 -0.02731 0.02251 95 Pt 0.00921 0.00855 -0.03640 96 Pt 0.02836 0.02179 -0.02948 97 Pt 0.01875 0.00213 0.04271 98 Pt 0.05229 0.03073 -0.02610 99 Pt -0.01748 0.00306 -0.00000 100 Pt -0.03529 -0.05762 -0.02342 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2914 -0.1061 11.6426 89 Pt -3.5852 2.9714 11.6207 90 Pt -0.3726 1.7228 13.9017 91 Pt -1.1112 3.4336 12.0927 92 Pt 3.2597 -0.1049 11.6605 93 Pt -0.7751 -0.3281 12.2422 94 Pt 1.4422 -0.4831 13.6778 95 Pt 3.4410 6.0393 11.6292 96 Pt 3.4057 2.9980 11.6977 97 Pt 1.0785 1.6270 11.7162 98 Pt 0.8390 4.0735 14.3385 99 Pt 2.4214 1.9836 14.0555 100 Pt 1.1136 4.7564 11.8891 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | Pt| Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:16:57 -567.96846 3 4 iter: 2 15:17:19 -2.9 -568.09864 2 3 iter: 3 15:17:40 -2.8 -568.01682 3 2 iter: 4 15:18:02 -3.4 -567.99353 2 2 iter: 5 15:18:23 -3.6 -567.99079 2 2 iter: 6 15:18:44 -3.6 -567.99885 2 2 iter: 7 15:19:06 -3.8 -568.00132 2 2 iter: 8 15:19:27 -3.8 -567.99337 2 2 iter: 9 15:19:49 -4.0 -567.99763 2 2 iter: 10 15:20:10 -4.2 -567.99766 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.05615 Potential: +94.82678 External: +0.00000 XC: -524.61406 Entropy (-ST): -1.84617 Local: +14.76886 ------------------------- Free Energy: -568.92075 Zero Kelvin: -567.99766 Fermi Level: -4.41955 Total Charge: 0.000000 electrons Dipole Moment: [-40.32571338 7.74319966 1.20148534] Forces in eV/Ang: 0 Ti -1.04340 -0.44953 0.97760 1 Ti -0.00451 0.42276 -4.31485 2 O 0.00214 -0.11407 -1.14998 3 O 0.05512 -0.02541 4.05985 4 O -0.37130 0.00453 -0.73232 5 O 0.36802 0.01527 -0.68285 6 Ti -0.05216 -0.08421 -0.98502 7 Ti -0.21738 1.19833 3.43159 8 O -0.02149 0.10292 -1.46558 9 O -1.80169 -0.54309 1.38613 10 O 1.99611 -0.53836 1.10497 11 Ti -0.26068 0.21586 -0.73269 12 Ti -0.00959 0.02331 -4.41253 13 O 0.00485 0.00149 -1.03743 14 O 0.01153 -0.01796 3.99946 15 O -0.48218 0.02243 -0.68291 16 O 0.48753 0.01766 -0.73965 17 Ti 0.07626 -0.05536 -1.03346 18 Ti 0.13613 0.86431 3.25913 19 O -0.08965 -0.02141 -1.47292 20 O -2.23319 -0.69256 0.84860 21 O 2.04856 -0.39445 1.48240 22 Ti -1.64030 -0.11356 0.94912 23 Ti -0.01689 0.07726 -4.08599 24 O 0.00203 0.04384 -1.16379 25 O 0.10805 0.02195 4.11119 26 O -0.32472 0.00655 -0.72758 27 O 0.30200 -0.00881 -0.71994 28 Ti -0.05464 0.01369 -0.82287 29 Ti 1.08868 -0.04234 4.32662 30 O -0.05362 0.16112 -1.16407 31 O -1.51181 -0.00796 0.82508 32 O 2.74940 -0.05504 -1.03419 33 Ti -0.38393 -0.14670 -0.60326 34 Ti -0.01294 0.01106 -4.38473 35 O -0.00174 -0.00160 -1.04543 36 O 0.03133 0.01074 3.96662 37 O -0.46147 -0.00462 -0.69399 38 O 0.46487 0.01322 -0.73613 39 Ti 0.08040 0.06270 -1.06614 40 Ti 0.78938 -0.06018 3.92680 41 O -0.10633 0.01036 -1.57097 42 O -2.21788 0.04948 0.02383 43 O 1.64849 -0.16484 1.08031 44 Ti 0.08009 0.50115 0.20359 45 Ti -0.03440 -0.29346 -4.21041 46 O -0.00724 0.10920 -1.10222 47 O 0.05125 0.00152 4.10905 48 O -0.33642 -0.01669 -0.72349 49 O 0.34975 -0.01369 -0.68186 50 Ti -0.03643 0.08720 -0.96220 51 Ti 0.61887 -0.27090 3.92107 52 O 0.05434 0.08691 -1.56216 53 O -1.52419 0.05821 0.86903 54 O 2.46923 0.17659 0.00054 55 Ti -0.50534 -0.34397 -1.02872 56 Ti 0.01009 -0.02925 -4.40214 57 O 0.00248 -0.00046 -1.02356 58 O 0.02430 0.03192 4.06008 59 O -0.48352 -0.02413 -0.67366 60 O 0.47054 -0.01775 -0.73191 61 Ti 0.04805 0.04844 -1.19332 62 Ti 0.05559 -0.73178 3.49126 63 O -0.04068 0.00480 -1.71930 64 O -2.59934 0.58347 0.63119 65 O 2.00394 0.54476 1.30573 66 Ti 0.42476 0.39315 -1.02352 67 Ti -0.01503 -0.19166 -4.43597 68 O 0.00649 -0.05664 -1.05183 69 O -0.02328 -0.05125 4.19528 70 O -0.39246 0.00287 -0.73323 71 O 0.38938 0.01056 -0.67630 72 Ti -0.03702 -0.01848 -0.71776 73 Ti -0.23690 -0.91725 3.05313 74 O 0.06171 -0.17382 -1.01256 75 O -1.84689 0.42822 1.42670 76 O 1.96953 0.40423 1.25309 77 Ti -0.34288 0.28751 -1.26586 78 Ti 0.00277 -0.00419 -4.43349 79 O -0.00090 0.00042 -1.01772 80 O 0.03794 -0.02250 4.07148 81 O -0.48272 0.00094 -0.68661 82 O 0.48874 -0.00657 -0.74694 83 Ti 0.03920 -0.05893 -1.15643 84 Ti 0.04386 -0.07225 3.26711 85 O -0.02834 -0.10704 -1.66293 86 O -2.67482 -0.08013 2.06499 87 O 2.76768 -0.00438 2.19273 88 Pt 0.01952 -0.03012 -0.01154 89 Pt 0.01592 0.00979 0.00052 90 Pt 0.01936 0.00157 0.01073 91 Pt -0.04562 0.01400 0.01375 92 Pt -0.01238 0.00076 -0.00026 93 Pt -0.04985 -0.02451 -0.00932 94 Pt 0.02519 -0.02753 -0.00036 95 Pt -0.01668 -0.00567 -0.02627 96 Pt 0.01461 0.00076 -0.01455 97 Pt 0.04216 -0.01984 -0.01929 98 Pt 0.05680 0.00988 0.01758 99 Pt 0.00642 0.02703 -0.01510 100 Pt 0.00832 -0.00480 -0.01637 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2822 -0.1062 11.6410 89 Pt -3.5831 2.9769 11.6201 90 Pt -0.3606 1.7235 13.9027 91 Pt -1.1100 3.4314 12.0946 92 Pt 3.2613 -0.1096 11.6596 93 Pt -0.7692 -0.3255 12.2422 94 Pt 1.4506 -0.4878 13.6824 95 Pt 3.4410 6.0420 11.6267 96 Pt 3.4192 2.9984 11.6951 97 Pt 1.0899 1.6272 11.7152 98 Pt 0.8558 4.0831 14.3321 99 Pt 2.4244 1.9836 14.0535 100 Pt 1.1198 4.7478 11.8783 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt | | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:21:13 -567.97005 3 4 iter: 2 15:21:34 -2.8 -568.12316 3 3 iter: 3 15:21:56 -2.8 -568.02205 3 2 iter: 4 15:22:17 -3.5 -567.99943 2 2 iter: 5 15:22:38 -3.7 -567.99743 2 1 iter: 6 15:23:00 -3.7 -568.00021 2 2 iter: 7 15:23:21 -3.9 -568.00063 2 2 iter: 8 15:23:42 -4.0 -568.00204 2 2 iter: 9 15:24:04 -4.0 -567.99760 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.67651 Potential: +94.50039 External: +0.00000 XC: -524.66502 Entropy (-ST): -1.84988 Local: +14.76848 ------------------------- Free Energy: -568.92254 Zero Kelvin: -567.99760 Fermi Level: -4.41861 Total Charge: 0.000000 electrons Dipole Moment: [-39.72218277 8.01323531 1.19966979] Forces in eV/Ang: 0 Ti -1.04386 -0.45630 0.98155 1 Ti -0.00510 0.42317 -4.31471 2 O 0.00229 -0.11331 -1.15010 3 O 0.05488 -0.02495 4.05622 4 O -0.37132 0.00474 -0.73249 5 O 0.36839 0.01590 -0.68281 6 Ti -0.05202 -0.08432 -0.98433 7 Ti -0.22143 1.19389 3.42368 8 O -0.02155 0.10578 -1.46693 9 O -1.79781 -0.54442 1.38402 10 O 1.99494 -0.53937 1.10103 11 Ti -0.26367 0.21646 -0.73032 12 Ti -0.00904 0.02281 -4.41308 13 O 0.00468 0.00184 -1.03757 14 O 0.01185 -0.01770 3.99757 15 O -0.48228 0.02281 -0.68282 16 O 0.48704 0.01758 -0.73995 17 Ti 0.07631 -0.05603 -1.03466 18 Ti 0.13826 0.86142 3.24978 19 O -0.08960 -0.01944 -1.47384 20 O -2.22517 -0.69645 0.84047 21 O 2.05395 -0.39149 1.48710 22 Ti -1.66771 -0.14063 0.96990 23 Ti -0.01772 0.07453 -4.08789 24 O 0.00220 0.04410 -1.16324 25 O 0.10850 0.02457 4.11373 26 O -0.32460 0.00668 -0.72760 27 O 0.30231 -0.00895 -0.71992 28 Ti -0.05411 0.01348 -0.82484 29 Ti 1.09812 -0.05183 4.32861 30 O -0.05561 0.16315 -1.16606 31 O -1.50854 -0.01371 0.81602 32 O 2.74309 -0.05191 -1.03902 33 Ti -0.38651 -0.14786 -0.59448 34 Ti -0.01243 0.01087 -4.38571 35 O -0.00178 -0.00178 -1.04567 36 O 0.03108 0.01066 3.96444 37 O -0.46151 -0.00466 -0.69409 38 O 0.46415 0.01367 -0.73601 39 Ti 0.08030 0.06353 -1.06578 40 Ti 0.78618 -0.05727 3.93264 41 O -0.10702 0.01153 -1.57014 42 O -2.20265 0.05816 0.02450 43 O 1.65487 -0.16506 1.08485 44 Ti 0.05099 0.52919 0.19683 45 Ti -0.03576 -0.29261 -4.21388 46 O -0.00710 0.10890 -1.10179 47 O 0.05407 -0.00129 4.10976 48 O -0.33639 -0.01655 -0.72298 49 O 0.35064 -0.01417 -0.68196 50 Ti -0.03571 0.08713 -0.96298 51 Ti 0.65004 -0.27389 3.91491 52 O 0.05481 0.08226 -1.56147 53 O -1.52482 0.06322 0.86082 54 O 2.48584 0.17680 -0.01701 55 Ti -0.50562 -0.34404 -1.02347 56 Ti 0.01094 -0.02855 -4.40279 57 O 0.00234 -0.00072 -1.02377 58 O 0.02430 0.03181 4.05789 59 O -0.48386 -0.02435 -0.67378 60 O 0.46968 -0.01734 -0.73189 61 Ti 0.04782 0.04903 -1.19209 62 Ti 0.05915 -0.72328 3.47130 63 O -0.04062 0.00600 -1.71688 64 O -2.59451 0.58491 0.63150 65 O 2.00315 0.54233 1.30507 66 Ti 0.42406 0.39767 -1.02202 67 Ti -0.01655 -0.19015 -4.43730 68 O 0.00672 -0.05729 -1.05191 69 O -0.02311 -0.05150 4.19355 70 O -0.39200 0.00220 -0.73307 71 O 0.39017 0.01051 -0.67667 72 Ti -0.03643 -0.01825 -0.71586 73 Ti -0.23787 -0.90750 3.03452 74 O 0.06222 -0.17513 -1.01397 75 O -1.84459 0.43020 1.42468 76 O 1.96688 0.40241 1.25163 77 Ti -0.34391 0.28755 -1.26391 78 Ti 0.00362 -0.00427 -4.43369 79 O -0.00095 0.00060 -1.01780 80 O 0.03810 -0.02241 4.06960 81 O -0.48281 0.00087 -0.68687 82 O 0.48794 -0.00710 -0.74725 83 Ti 0.03901 -0.05951 -1.15522 84 Ti 0.04200 -0.07068 3.26504 85 O -0.02843 -0.10904 -1.66290 86 O -2.67115 -0.08508 2.06423 87 O 2.76821 -0.00375 2.19200 88 Pt -0.03678 -0.01909 0.01532 89 Pt -0.02001 -0.01076 0.00521 90 Pt 0.02636 0.03776 -0.00780 91 Pt 0.02444 0.00464 0.02824 92 Pt 0.00470 -0.00559 0.01861 93 Pt 0.01421 -0.02831 0.02021 94 Pt -0.00078 -0.00168 -0.02502 95 Pt 0.01022 -0.00100 0.01410 96 Pt 0.02773 -0.00130 0.00170 97 Pt 0.00453 -0.00794 0.00573 98 Pt 0.02506 -0.00354 -0.00189 99 Pt 0.03253 0.01031 -0.01005 100 Pt -0.03795 -0.03027 0.01464 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2718 -0.1095 11.6427 89 Pt -3.5850 2.9818 11.6203 90 Pt -0.3416 1.7258 13.9037 91 Pt -1.1085 3.4278 12.0985 92 Pt 3.2650 -0.1122 11.6580 93 Pt -0.7560 -0.3256 12.2435 94 Pt 1.4686 -0.4923 13.6833 95 Pt 3.4433 6.0420 11.6249 96 Pt 3.4415 2.9977 11.6933 97 Pt 1.1023 1.6332 11.7152 98 Pt 0.8774 4.0926 14.3265 99 Pt 2.4349 1.9850 14.0508 100 Pt 1.1255 4.7299 11.8680 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:25:07 -568.15850 3 5 iter: 2 15:25:29 -2.8 -567.97371 2 3 iter: 3 15:25:50 -2.8 -567.99226 2 2 iter: 4 15:26:12 -3.5 -568.00310 2 2 iter: 5 15:26:33 -3.6 -567.99996 2 2 iter: 6 15:26:55 -3.7 -567.99735 2 2 iter: 7 15:27:16 -3.8 -568.00184 2 2 iter: 8 15:27:38 -3.9 -568.00133 2 2 iter: 9 15:27:59 -4.1 -567.99969 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.65867 Potential: +94.49482 External: +0.00000 XC: -524.67958 Entropy (-ST): -1.84603 Local: +14.76675 ------------------------- Free Energy: -568.92271 Zero Kelvin: -567.99969 Fermi Level: -4.41733 Total Charge: 0.000000 electrons Dipole Moment: [-39.00007425 8.46601505 1.20715634] Forces in eV/Ang: 0 Ti -1.03847 -0.45932 0.98590 1 Ti -0.00483 0.42405 -4.31228 2 O 0.00231 -0.11273 -1.15024 3 O 0.05444 -0.02492 4.05440 4 O -0.37211 0.00528 -0.73289 5 O 0.36894 0.01606 -0.68276 6 Ti -0.05196 -0.08385 -0.98235 7 Ti -0.22626 1.18991 3.40466 8 O -0.02168 0.10812 -1.46026 9 O -1.79193 -0.54819 1.38114 10 O 1.99760 -0.54071 1.09824 11 Ti -0.26811 0.21685 -0.72961 12 Ti -0.00929 0.02294 -4.41189 13 O 0.00468 0.00155 -1.03760 14 O 0.01238 -0.01785 3.99715 15 O -0.48185 0.02270 -0.68272 16 O 0.48669 0.01760 -0.74049 17 Ti 0.07604 -0.05609 -1.03647 18 Ti 0.14387 0.86711 3.25805 19 O -0.08874 -0.01640 -1.47452 20 O -2.21692 -0.70041 0.83129 21 O 2.05919 -0.38825 1.49188 22 Ti -1.70629 -0.17142 0.97768 23 Ti -0.01760 0.07182 -4.08714 24 O 0.00215 0.04516 -1.16244 25 O 0.10868 0.02699 4.11993 26 O -0.32552 0.00587 -0.72790 27 O 0.30274 -0.00919 -0.71974 28 Ti -0.05344 0.01371 -0.82361 29 Ti 1.09955 -0.06209 4.31631 30 O -0.05804 0.16634 -1.16313 31 O -1.49683 -0.02175 0.80193 32 O 2.74081 -0.04857 -1.04377 33 Ti -0.39120 -0.15036 -0.58307 34 Ti -0.01280 0.01165 -4.38391 35 O -0.00160 -0.00206 -1.04591 36 O 0.03090 0.01048 3.96297 37 O -0.46082 -0.00469 -0.69412 38 O 0.46370 0.01338 -0.73617 39 Ti 0.07965 0.06375 -1.06681 40 Ti 0.78271 -0.06026 3.96471 41 O -0.10739 0.01056 -1.57219 42 O -2.18821 0.06627 0.03114 43 O 1.66156 -0.16795 1.08844 44 Ti 0.02032 0.55920 0.18239 45 Ti -0.03562 -0.29603 -4.21729 46 O -0.00719 0.10890 -1.10063 47 O 0.05656 -0.00458 4.11612 48 O -0.33793 -0.01614 -0.72246 49 O 0.35183 -0.01391 -0.68182 50 Ti -0.03450 0.08644 -0.96525 51 Ti 0.68499 -0.27146 3.90948 52 O 0.05554 0.07413 -1.55151 53 O -1.51930 0.07090 0.84548 54 O 2.50572 0.17671 -0.02859 55 Ti -0.50850 -0.34326 -1.01872 56 Ti 0.01032 -0.02845 -4.40073 57 O 0.00249 -0.00040 -1.02389 58 O 0.02454 0.03206 4.05675 59 O -0.48313 -0.02411 -0.67372 60 O 0.46911 -0.01646 -0.73204 61 Ti 0.04700 0.04906 -1.19144 62 Ti 0.06501 -0.72059 3.46439 63 O -0.04044 0.00601 -1.71858 64 O -2.58730 0.58703 0.63398 65 O 2.00148 0.54254 1.30252 66 Ti 0.42428 0.40580 -1.02177 67 Ti -0.01681 -0.18489 -4.43903 68 O 0.00684 -0.05914 -1.05163 69 O -0.02302 -0.05246 4.19220 70 O -0.39297 0.00152 -0.73281 71 O 0.39129 0.01024 -0.67679 72 Ti -0.03546 -0.01837 -0.71186 73 Ti -0.23737 -0.90436 3.02135 74 O 0.06250 -0.17709 -1.00886 75 O -1.84138 0.43417 1.42175 76 O 1.96475 0.39571 1.25554 77 Ti -0.34596 0.28837 -1.26390 78 Ti 0.00299 -0.00542 -4.43213 79 O -0.00080 0.00094 -1.01773 80 O 0.03840 -0.02225 4.06937 81 O -0.48193 0.00073 -0.68707 82 O 0.48763 -0.00711 -0.74783 83 Ti 0.03851 -0.05956 -1.15447 84 Ti 0.03807 -0.06946 3.26682 85 O -0.02875 -0.11091 -1.66670 86 O -2.66714 -0.09342 2.06409 87 O 2.77031 -0.00314 2.19105 88 Pt -0.03222 -0.00482 -0.00047 89 Pt 0.02340 -0.02272 0.00262 90 Pt 0.01699 0.04028 0.01514 91 Pt -0.03807 -0.02338 0.00214 92 Pt 0.02045 -0.00038 0.01687 93 Pt 0.01644 -0.00040 0.02387 94 Pt -0.03078 0.01868 -0.03296 95 Pt -0.01213 -0.01097 0.02893 96 Pt -0.00679 -0.00625 -0.00678 97 Pt 0.00722 -0.04726 -0.01498 98 Pt 0.00726 -0.02864 0.00578 99 Pt 0.03330 -0.00834 -0.01356 100 Pt 0.01704 0.03179 0.02451 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2770 -0.1078 11.6418 89 Pt -3.5841 2.9793 11.6202 90 Pt -0.3511 1.7246 13.9032 91 Pt -1.1092 3.4296 12.0965 92 Pt 3.2632 -0.1109 11.6588 93 Pt -0.7626 -0.3255 12.2429 94 Pt 1.4596 -0.4901 13.6829 95 Pt 3.4422 6.0420 11.6258 96 Pt 3.4304 2.9981 11.6942 97 Pt 1.0961 1.6302 11.7152 98 Pt 0.8666 4.0879 14.3293 99 Pt 2.4297 1.9843 14.0522 100 Pt 1.1227 4.7388 11.8731 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:29:02 -568.05170 3 4 iter: 2 15:29:23 -3.1 -567.98076 2 2 iter: 3 15:29:45 -3.1 -567.99339 2 2 iter: 4 15:30:06 -3.7 -568.00029 2 1 iter: 5 15:30:27 -3.9 -568.00187 2 1 iter: 6 15:30:48 -3.9 -567.99841 2 1 iter: 7 15:31:09 -4.1 -567.99541 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.97345 Potential: +94.77012 External: +0.00000 XC: -524.65462 Entropy (-ST): -1.85234 Local: +14.78870 ------------------------- Free Energy: -568.92158 Zero Kelvin: -567.99541 Fermi Level: -4.41827 Total Charge: 0.000000 electrons Dipole Moment: [-39.34951077 8.24635776 1.19707444] Forces in eV/Ang: 0 Ti -1.04629 -0.46091 0.99007 1 Ti -0.00426 0.42398 -4.31251 2 O 0.00225 -0.11291 -1.15013 3 O 0.05513 -0.02447 4.05447 4 O -0.37194 0.00511 -0.73283 5 O 0.36827 0.01583 -0.68284 6 Ti -0.05231 -0.08431 -0.98348 7 Ti -0.22077 1.19552 3.41882 8 O -0.02219 0.10591 -1.46613 9 O -1.79355 -0.54621 1.38005 10 O 1.99707 -0.54106 1.09875 11 Ti -0.27037 0.22052 -0.72848 12 Ti -0.00962 0.02284 -4.41204 13 O 0.00480 0.00161 -1.03767 14 O 0.01224 -0.01811 3.99570 15 O -0.48186 0.02254 -0.68280 16 O 0.48731 0.01762 -0.74027 17 Ti 0.07605 -0.05582 -1.03462 18 Ti 0.14639 0.86493 3.25959 19 O -0.08946 -0.01882 -1.47972 20 O -2.22101 -0.69804 0.84178 21 O 2.05858 -0.39018 1.49269 22 Ti -1.68874 -0.15305 0.97368 23 Ti -0.01729 0.07195 -4.08759 24 O 0.00212 0.04460 -1.16286 25 O 0.10868 0.02545 4.11369 26 O -0.32525 0.00622 -0.72798 27 O 0.30205 -0.00900 -0.71980 28 Ti -0.05367 0.01284 -0.82419 29 Ti 1.10058 -0.06160 4.32395 30 O -0.05629 0.16525 -1.16560 31 O -1.49966 -0.02074 0.80323 32 O 2.74131 -0.05067 -1.04528 33 Ti -0.39297 -0.14564 -0.58855 34 Ti -0.01314 0.01129 -4.38422 35 O -0.00147 -0.00187 -1.04589 36 O 0.03138 0.01065 3.96207 37 O -0.46086 -0.00458 -0.69415 38 O 0.46421 0.01366 -0.73623 39 Ti 0.07981 0.06286 -1.06665 40 Ti 0.78688 -0.05994 3.95357 41 O -0.10742 0.01133 -1.57719 42 O -2.19537 0.05831 0.03222 43 O 1.66009 -0.16846 1.08955 44 Ti 0.03000 0.54559 0.17683 45 Ti -0.03539 -0.29352 -4.21518 46 O -0.00736 0.10863 -1.10051 47 O 0.05496 -0.00274 4.10926 48 O -0.33762 -0.01637 -0.72280 49 O 0.35105 -0.01390 -0.68194 50 Ti -0.03455 0.08729 -0.96469 51 Ti 0.67291 -0.26806 3.90569 52 O 0.05479 0.07962 -1.55784 53 O -1.51667 0.06925 0.84499 54 O 2.49203 0.16958 -0.08789 55 Ti -0.51112 -0.34979 -1.01971 56 Ti 0.00992 -0.02854 -4.40128 57 O 0.00254 -0.00059 -1.02392 58 O 0.02471 0.03223 4.05536 59 O -0.48320 -0.02400 -0.67376 60 O 0.46983 -0.01686 -0.73208 61 Ti 0.04706 0.04880 -1.19281 62 Ti 0.06208 -0.72209 3.47680 63 O -0.04064 0.00427 -1.72368 64 O -2.59320 0.58667 0.64186 65 O 2.00298 0.54350 1.30175 66 Ti 0.42368 0.40408 -1.01986 67 Ti -0.01548 -0.18720 -4.43755 68 O 0.00655 -0.05815 -1.05188 69 O -0.02333 -0.05215 4.19114 70 O -0.39276 0.00187 -0.73301 71 O 0.39012 0.01036 -0.67667 72 Ti -0.03600 -0.01831 -0.71484 73 Ti -0.23603 -0.90628 3.03017 74 O 0.06204 -0.17564 -1.01101 75 O -1.84258 0.43306 1.42216 76 O 1.96482 0.39771 1.25640 77 Ti -0.34805 0.28690 -1.26260 78 Ti 0.00246 -0.00481 -4.43258 79 O -0.00078 0.00076 -1.01774 80 O 0.03845 -0.02233 4.06786 81 O -0.48177 0.00074 -0.68686 82 O 0.48823 -0.00717 -0.74764 83 Ti 0.03841 -0.05924 -1.15505 84 Ti 0.03968 -0.06950 3.27282 85 O -0.02914 -0.10867 -1.67096 86 O -2.67091 -0.08677 2.06421 87 O 2.77041 -0.00229 2.19127 88 Pt -0.04608 -0.01799 0.01192 89 Pt 0.01060 -0.01363 0.01193 90 Pt 0.01303 0.02965 0.00794 91 Pt -0.00389 -0.01026 0.01049 92 Pt 0.02441 -0.01233 0.02128 93 Pt 0.00153 -0.01364 0.01149 94 Pt -0.01023 0.01041 -0.01453 95 Pt -0.00225 -0.00537 0.02291 96 Pt -0.01050 0.00759 0.00465 97 Pt 0.02144 -0.01639 -0.00568 98 Pt 0.01882 -0.02065 0.00125 99 Pt 0.05218 -0.00041 0.01062 100 Pt -0.01664 0.00218 0.03172 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2722 -0.1093 11.6426 89 Pt -3.5850 2.9816 11.6203 90 Pt -0.3423 1.7257 13.9036 91 Pt -1.1085 3.4279 12.0984 92 Pt 3.2649 -0.1121 11.6581 93 Pt -0.7565 -0.3256 12.2434 94 Pt 1.4680 -0.4921 13.6833 95 Pt 3.4432 6.0420 11.6250 96 Pt 3.4407 2.9977 11.6934 97 Pt 1.1019 1.6330 11.7152 98 Pt 0.8766 4.0923 14.3267 99 Pt 2.4345 1.9850 14.0509 100 Pt 1.1253 4.7305 11.8684 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:32:12 -568.43616 3 4 iter: 2 15:32:34 -2.5 -568.08883 3 4 iter: 3 15:32:56 -2.4 -568.00276 3 3 iter: 4 15:33:17 -3.5 -568.00750 2 1 iter: 5 15:33:38 -3.6 -568.00271 2 1 iter: 6 15:33:59 -3.9 -567.99853 2 1 iter: 7 15:34:20 -4.0 -568.00235 2 1 iter: 8 15:34:42 -4.1 -568.00288 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.98179 Potential: +94.78639 External: +0.00000 XC: -524.65711 Entropy (-ST): -1.83941 Local: +14.76934 ------------------------- Free Energy: -568.92259 Zero Kelvin: -568.00288 Fermi Level: -4.41744 Total Charge: 0.000000 electrons Dipole Moment: [-39.0297631 8.45010867 1.20977621] Forces in eV/Ang: 0 Ti -1.04241 -0.45651 0.98180 1 Ti -0.00649 0.42363 -4.31175 2 O 0.00255 -0.11258 -1.15010 3 O 0.05498 -0.02513 4.05583 4 O -0.37115 0.00522 -0.73274 5 O 0.36975 0.01648 -0.68312 6 Ti -0.05215 -0.08397 -0.98335 7 Ti -0.22558 1.18800 3.40350 8 O -0.02170 0.10822 -1.46105 9 O -1.79261 -0.54836 1.38062 10 O 1.99914 -0.54094 1.09929 11 Ti -0.26796 0.21905 -0.73140 12 Ti -0.00727 0.02234 -4.41081 13 O 0.00445 0.00185 -1.03755 14 O 0.01220 -0.01753 3.99782 15 O -0.48266 0.02308 -0.68307 16 O 0.48576 0.01755 -0.74036 17 Ti 0.07580 -0.05656 -1.03336 18 Ti 0.14427 0.86773 3.24646 19 O -0.08859 -0.01810 -1.46473 20 O -2.21566 -0.70073 0.83186 21 O 2.05799 -0.38871 1.49248 22 Ti -1.70551 -0.16864 0.97465 23 Ti -0.01907 0.07146 -4.08703 24 O 0.00239 0.04496 -1.16252 25 O 0.10917 0.02714 4.12038 26 O -0.32468 0.00587 -0.72781 27 O 0.30351 -0.00907 -0.71999 28 Ti -0.05328 0.01333 -0.82394 29 Ti 1.10267 -0.05889 4.31103 30 O -0.05810 0.16531 -1.16161 31 O -1.49785 -0.02185 0.80244 32 O 2.74066 -0.04987 -1.04707 33 Ti -0.39281 -0.14621 -0.58459 34 Ti -0.01116 0.01156 -4.38324 35 O -0.00183 -0.00220 -1.04586 36 O 0.03067 0.01016 3.96312 37 O -0.46179 -0.00472 -0.69439 38 O 0.46301 0.01343 -0.73612 39 Ti 0.07959 0.06405 -1.06499 40 Ti 0.78470 -0.06075 3.95653 41 O -0.10683 0.01196 -1.56306 42 O -2.18715 0.06510 0.03143 43 O 1.66010 -0.16865 1.08865 44 Ti 0.02072 0.55332 0.18010 45 Ti -0.03768 -0.29447 -4.21638 46 O -0.00681 0.10860 -1.10060 47 O 0.05658 -0.00444 4.11797 48 O -0.33709 -0.01614 -0.72254 49 O 0.35264 -0.01437 -0.68211 50 Ti -0.03403 0.08696 -0.96576 51 Ti 0.68672 -0.27082 3.90719 52 O 0.05518 0.07413 -1.55349 53 O -1.51872 0.07050 0.84610 54 O 2.50340 0.17663 -0.02613 55 Ti -0.50742 -0.34773 -1.02069 56 Ti 0.01205 -0.02792 -4.39985 57 O 0.00214 -0.00083 -1.02382 58 O 0.02420 0.03176 4.05711 59 O -0.48400 -0.02447 -0.67403 60 O 0.46832 -0.01647 -0.73209 61 Ti 0.04668 0.04989 -1.18943 62 Ti 0.06154 -0.72218 3.45621 63 O -0.03996 0.00820 -1.70466 64 O -2.58588 0.58769 0.63393 65 O 2.00110 0.54239 1.30317 66 Ti 0.41987 0.40548 -1.02412 67 Ti -0.01896 -0.18559 -4.43744 68 O 0.00718 -0.05876 -1.05177 69 O -0.02257 -0.05226 4.19347 70 O -0.39185 0.00159 -0.73273 71 O 0.39246 0.01017 -0.67735 72 Ti -0.03534 -0.01841 -0.71396 73 Ti -0.23540 -0.90465 3.02399 74 O 0.06238 -0.17675 -1.01115 75 O -1.84215 0.43486 1.42172 76 O 1.96545 0.39626 1.25615 77 Ti -0.34307 0.28652 -1.26649 78 Ti 0.00548 -0.00523 -4.43061 79 O -0.00115 0.00120 -1.01762 80 O 0.03799 -0.02198 4.07024 81 O -0.48302 0.00072 -0.68759 82 O 0.48642 -0.00715 -0.74773 83 Ti 0.03802 -0.06017 -1.15148 84 Ti 0.03727 -0.06860 3.24976 85 O -0.02865 -0.11283 -1.65223 86 O -2.66533 -0.09229 2.06490 87 O 2.76840 -0.00211 2.19175 88 Pt -0.02592 -0.01224 -0.00187 89 Pt 0.01399 -0.01158 -0.00468 90 Pt 0.00581 0.03225 0.01747 91 Pt -0.03408 -0.02329 -0.00390 92 Pt 0.00720 -0.00135 0.01675 93 Pt 0.00625 -0.00439 0.02272 94 Pt -0.03151 0.03523 -0.03797 95 Pt -0.00325 -0.01356 0.02572 96 Pt 0.00845 -0.00184 -0.01761 97 Pt -0.00229 -0.04004 -0.01697 98 Pt 0.01559 -0.02125 0.01639 99 Pt 0.02326 -0.00981 -0.00061 100 Pt 0.00964 0.03447 0.01213 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2718 -0.1094 11.6427 89 Pt -3.5850 2.9818 11.6203 90 Pt -0.3416 1.7258 13.9037 91 Pt -1.1085 3.4278 12.0985 92 Pt 3.2650 -0.1122 11.6580 93 Pt -0.7560 -0.3256 12.2435 94 Pt 1.4686 -0.4922 13.6833 95 Pt 3.4433 6.0420 11.6249 96 Pt 3.4415 2.9977 11.6933 97 Pt 1.1023 1.6332 11.7152 98 Pt 0.8773 4.0926 14.3266 99 Pt 2.4349 1.9850 14.0508 100 Pt 1.1255 4.7299 11.8680 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:35:44 -568.23025 3 3 iter: 2 15:36:06 -2.4 -568.83172 3 4 iter: 3 15:36:28 -2.3 -568.08739 3 3 iter: 4 15:36:50 -3.0 -568.02296 3 2 iter: 5 15:37:11 -3.4 -568.01037 2 2 iter: 6 15:37:32 -3.8 -568.00646 2 1 iter: 7 15:37:53 -4.0 -568.00064 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.86988 Potential: +94.67345 External: +0.00000 XC: -524.65792 Entropy (-ST): -1.84404 Local: +14.77574 ------------------------- Free Energy: -568.92266 Zero Kelvin: -568.00064 Fermi Level: -4.41903 Total Charge: 0.000000 electrons Dipole Moment: [-39.00619781 8.46635018 1.20110072] Forces in eV/Ang: 0 Ti -1.04171 -0.46041 0.98881 1 Ti -0.00580 0.42305 -4.31357 2 O 0.00235 -0.11238 -1.15002 3 O 0.05462 -0.02472 4.05459 4 O -0.37190 0.00513 -0.73266 5 O 0.36906 0.01622 -0.68277 6 Ti -0.05175 -0.08357 -0.98466 7 Ti -0.22294 1.19183 3.40893 8 O -0.02220 0.10739 -1.46122 9 O -1.79167 -0.54797 1.37980 10 O 1.99862 -0.54114 1.09809 11 Ti -0.27577 0.22194 -0.72801 12 Ti -0.00850 0.02235 -4.41332 13 O 0.00469 0.00155 -1.03770 14 O 0.01252 -0.01800 3.99663 15 O -0.48218 0.02280 -0.68274 16 O 0.48655 0.01747 -0.74023 17 Ti 0.07622 -0.05659 -1.03559 18 Ti 0.14818 0.87312 3.26137 19 O -0.08880 -0.01696 -1.47460 20 O -2.21584 -0.70108 0.83354 21 O 2.06014 -0.38934 1.49345 22 Ti -1.70387 -0.16649 0.97789 23 Ti -0.01837 0.07103 -4.08948 24 O 0.00221 0.04462 -1.16258 25 O 0.10885 0.02664 4.12013 26 O -0.32552 0.00579 -0.72772 27 O 0.30291 -0.00901 -0.71952 28 Ti -0.05262 0.01257 -0.82497 29 Ti 1.10604 -0.06204 4.31736 30 O -0.05839 0.16651 -1.16341 31 O -1.49620 -0.02368 0.79955 32 O 2.73865 -0.04875 -1.04559 33 Ti -0.40066 -0.14324 -0.58131 34 Ti -0.01265 0.01182 -4.38575 35 O -0.00157 -0.00197 -1.04607 36 O 0.03116 0.01039 3.96187 37 O -0.46107 -0.00458 -0.69398 38 O 0.46351 0.01344 -0.73598 39 Ti 0.07986 0.06345 -1.06761 40 Ti 0.78428 -0.06083 3.96671 41 O -0.10730 0.01047 -1.57303 42 O -2.18701 0.06474 0.03230 43 O 1.66302 -0.17000 1.08939 44 Ti 0.01846 0.55443 0.17618 45 Ti -0.03697 -0.29264 -4.21784 46 O -0.00715 0.10818 -1.10041 47 O 0.05663 -0.00474 4.11554 48 O -0.33786 -0.01589 -0.72240 49 O 0.35198 -0.01417 -0.68184 50 Ti -0.03397 0.08690 -0.96718 51 Ti 0.69122 -0.27170 3.90990 52 O 0.05520 0.07516 -1.55318 53 O -1.51720 0.07130 0.84237 54 O 2.50297 0.17396 -0.05027 55 Ti -0.51330 -0.35270 -1.01732 56 Ti 0.01068 -0.02836 -4.40240 57 O 0.00244 -0.00050 -1.02414 58 O 0.02465 0.03226 4.05558 59 O -0.48341 -0.02416 -0.67374 60 O 0.46895 -0.01615 -0.73195 61 Ti 0.04725 0.04881 -1.19566 62 Ti 0.06204 -0.72824 3.47087 63 O -0.04036 0.00597 -1.72144 64 O -2.58692 0.58739 0.63680 65 O 2.00254 0.54358 1.30132 66 Ti 0.41975 0.40775 -1.02102 67 Ti -0.01734 -0.18640 -4.43856 68 O 0.00684 -0.05832 -1.05201 69 O -0.02297 -0.05219 4.19224 70 O -0.39244 0.00153 -0.73264 71 O 0.39114 0.01013 -0.67718 72 Ti -0.03552 -0.01832 -0.71476 73 Ti -0.23327 -0.90438 3.02453 74 O 0.06210 -0.17688 -1.00890 75 O -1.84197 0.43543 1.42103 76 O 1.96496 0.39563 1.25724 77 Ti -0.34841 0.28554 -1.26356 78 Ti 0.00354 -0.00512 -4.43319 79 O -0.00085 0.00088 -1.01787 80 O 0.03840 -0.02220 4.06919 81 O -0.48220 0.00060 -0.68735 82 O 0.48743 -0.00725 -0.74762 83 Ti 0.03865 -0.05870 -1.15736 84 Ti 0.03792 -0.06750 3.27580 85 O -0.02893 -0.11057 -1.66961 86 O -2.66682 -0.09124 2.06411 87 O 2.77042 -0.00128 2.19082 88 Pt -0.03801 -0.01354 0.00786 89 Pt 0.01066 -0.01470 0.00774 90 Pt 0.01618 0.03303 0.01591 91 Pt -0.03069 -0.01942 -0.00050 92 Pt 0.02858 -0.00723 0.01796 93 Pt 0.00657 -0.01112 0.01783 94 Pt -0.03113 0.03081 -0.02243 95 Pt -0.00522 -0.01172 0.02968 96 Pt 0.00814 0.00181 -0.01163 97 Pt 0.01186 -0.04064 -0.01717 98 Pt 0.01544 -0.02323 0.01907 99 Pt 0.03059 -0.01551 0.01840 100 Pt 0.00590 0.03339 0.02626 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2718 -0.1095 11.6427 89 Pt -3.5850 2.9818 11.6203 90 Pt -0.3416 1.7258 13.9037 91 Pt -1.1085 3.4278 12.0985 92 Pt 3.2650 -0.1122 11.6580 93 Pt -0.7560 -0.3256 12.2435 94 Pt 1.4686 -0.4923 13.6833 95 Pt 3.4433 6.0420 11.6249 96 Pt 3.4415 2.9977 11.6933 97 Pt 1.1023 1.6332 11.7152 98 Pt 0.8774 4.0926 14.3265 99 Pt 2.4349 1.9850 14.0508 100 Pt 1.1255 4.7299 11.8680 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:38:55 -568.01361 2 2 iter: 2 15:39:17 -3.4 -567.99678 2 2 iter: 3 15:39:38 -3.6 -567.99805 2 2 iter: 4 15:39:59 -4.0 -568.00059 2 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.18741 Potential: +94.97816 External: +0.00000 XC: -524.64731 Entropy (-ST): -1.84157 Local: +14.77675 ------------------------- Free Energy: -568.92138 Zero Kelvin: -568.00059 Fermi Level: -4.41794 Total Charge: 0.000000 electrons Dipole Moment: [-39.00513106 8.46767637 1.20849202] Forces in eV/Ang: 0 Ti -1.04348 -0.45756 0.98446 1 Ti -0.00349 0.42497 -4.31023 2 O 0.00228 -0.11259 -1.15022 3 O 0.05484 -0.02501 4.05457 4 O -0.37260 0.00539 -0.73313 5 O 0.36905 0.01651 -0.68324 6 Ti -0.05251 -0.08496 -0.98172 7 Ti -0.22563 1.18863 3.39767 8 O -0.02204 0.10743 -1.45681 9 O -1.79131 -0.54912 1.38024 10 O 1.99880 -0.54184 1.09892 11 Ti -0.26568 0.21847 -0.73177 12 Ti -0.00994 0.02321 -4.40925 13 O 0.00479 0.00199 -1.03741 14 O 0.01239 -0.01753 3.99663 15 O -0.48192 0.02308 -0.68319 16 O 0.48735 0.01762 -0.74069 17 Ti 0.07564 -0.05574 -1.03310 18 Ti 0.14510 0.86393 3.25009 19 O -0.08867 -0.01755 -1.47063 20 O -2.21604 -0.70057 0.83343 21 O 2.05840 -0.38862 1.49352 22 Ti -1.70976 -0.17258 0.97437 23 Ti -0.01698 0.07064 -4.08558 24 O 0.00215 0.04574 -1.16240 25 O 0.10904 0.02753 4.11807 26 O -0.32582 0.00629 -0.72813 27 O 0.30265 -0.00909 -0.72008 28 Ti -0.05375 0.01327 -0.82313 29 Ti 1.10059 -0.06283 4.30933 30 O -0.05762 0.16497 -1.16050 31 O -1.49577 -0.02226 0.80006 32 O 2.74072 -0.04972 -1.04584 33 Ti -0.38900 -0.14994 -0.58479 34 Ti -0.01296 0.01083 -4.38117 35 O -0.00150 -0.00183 -1.04572 36 O 0.03090 0.01045 3.96231 37 O -0.46102 -0.00464 -0.69450 38 O 0.46443 0.01394 -0.73636 39 Ti 0.07940 0.06350 -1.06410 40 Ti 0.78527 -0.06181 3.95935 41 O -0.10723 0.01184 -1.56880 42 O -2.18731 0.06428 0.03364 43 O 1.66007 -0.16847 1.08969 44 Ti 0.01826 0.55864 0.17603 45 Ti -0.03532 -0.29705 -4.21629 46 O -0.00716 0.10882 -1.10016 47 O 0.05620 -0.00437 4.11611 48 O -0.33855 -0.01628 -0.72268 49 O 0.35238 -0.01434 -0.68227 50 Ti -0.03398 0.08761 -0.96445 51 Ti 0.68781 -0.26683 3.90094 52 O 0.05484 0.07441 -1.54771 53 O -1.51564 0.07246 0.84260 54 O 2.50360 0.17412 -0.05473 55 Ti -0.50737 -0.34533 -1.01974 56 Ti 0.01008 -0.02849 -4.39851 57 O 0.00251 -0.00092 -1.02360 58 O 0.02450 0.03166 4.05617 59 O -0.48360 -0.02453 -0.67416 60 O 0.46979 -0.01653 -0.73224 61 Ti 0.04626 0.05092 -1.18516 62 Ti 0.06364 -0.71674 3.45780 63 O -0.04033 0.00674 -1.71074 64 O -2.58707 0.58872 0.63682 65 O 2.00046 0.54285 1.30250 66 Ti 0.42394 0.40628 -1.02268 67 Ti -0.01650 -0.18339 -4.43783 68 O 0.00682 -0.05969 -1.05154 69 O -0.02299 -0.05280 4.19196 70 O -0.39351 0.00103 -0.73298 71 O 0.39184 0.01018 -0.67731 72 Ti -0.03532 -0.01800 -0.71112 73 Ti -0.23689 -0.90452 3.01732 74 O 0.06236 -0.17615 -1.00515 75 O -1.84059 0.43491 1.42162 76 O 1.96365 0.39494 1.25728 77 Ti -0.34413 0.28835 -1.26523 78 Ti 0.00321 -0.00484 -4.42989 79 O -0.00079 0.00095 -1.01742 80 O 0.03836 -0.02219 4.06901 81 O -0.48209 0.00073 -0.68760 82 O 0.48796 -0.00759 -0.74801 83 Ti 0.03767 -0.06121 -1.14782 84 Ti 0.03699 -0.06913 3.25181 85 O -0.02900 -0.11236 -1.65893 86 O -2.66634 -0.09270 2.06513 87 O 2.76894 -0.00281 2.19182 88 Pt -0.02990 -0.01332 -0.00049 89 Pt 0.02435 -0.01196 -0.00131 90 Pt -0.00123 0.03002 0.01786 91 Pt -0.03152 -0.02764 -0.00666 92 Pt 0.01220 -0.00552 0.01861 93 Pt 0.00366 -0.00123 0.02163 94 Pt -0.02939 0.02526 -0.03722 95 Pt -0.00587 -0.01143 0.02679 96 Pt -0.00847 0.00159 -0.00963 97 Pt 0.00364 -0.03482 -0.01717 98 Pt 0.01110 -0.02399 0.01003 99 Pt 0.04471 -0.00601 -0.00501 100 Pt 0.00869 0.03860 0.01939 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2718 -0.1095 11.6427 89 Pt -3.5850 2.9818 11.6203 90 Pt -0.3416 1.7258 13.9037 91 Pt -1.1085 3.4278 12.0985 92 Pt 3.2650 -0.1122 11.6580 93 Pt -0.7560 -0.3256 12.2435 94 Pt 1.4686 -0.4923 13.6833 95 Pt 3.4433 6.0420 11.6249 96 Pt 3.4415 2.9977 11.6933 97 Pt 1.1023 1.6332 11.7152 98 Pt 0.8774 4.0926 14.3265 99 Pt 2.4349 1.9850 14.0508 100 Pt 1.1255 4.7299 11.8680 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:41:01 -568.00506 3 3 iter: 2 15:41:23 -2.6 -568.28459 3 3 iter: 3 15:41:45 -2.6 -568.04501 3 2 iter: 4 15:42:06 -3.3 -568.01207 2 2 iter: 5 15:42:27 -3.7 -568.01073 2 1 iter: 6 15:42:49 -3.8 -568.00806 2 2 iter: 7 15:43:10 -3.8 -568.00063 2 1 iter: 8 15:43:31 -4.3 -567.99557 2 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -151.79548 Potential: +94.61254 External: +0.00000 XC: -524.66336 Entropy (-ST): -1.85204 Local: +14.77674 ------------------------- Free Energy: -568.92159 Zero Kelvin: -567.99557 Fermi Level: -4.41872 Total Charge: 0.000000 electrons Dipole Moment: [-39.0031509 8.4685684 1.19474165] Forces in eV/Ang: 0 Ti -1.04083 -0.45882 0.99302 1 Ti -0.00532 0.42355 -4.31263 2 O 0.00234 -0.11248 -1.14987 3 O 0.05471 -0.02456 4.05162 4 O -0.37181 0.00515 -0.73275 5 O 0.36872 0.01603 -0.68270 6 Ti -0.05221 -0.08383 -0.98396 7 Ti -0.22338 1.19249 3.41395 8 O -0.02216 0.10800 -1.46559 9 O -1.79150 -0.54754 1.37975 10 O 1.99857 -0.54159 1.09746 11 Ti -0.27596 0.22164 -0.72613 12 Ti -0.00882 0.02231 -4.41256 13 O 0.00466 0.00176 -1.03758 14 O 0.01245 -0.01798 3.99473 15 O -0.48200 0.02264 -0.68264 16 O 0.48662 0.01746 -0.74033 17 Ti 0.07632 -0.05631 -1.03563 18 Ti 0.14858 0.87034 3.26513 19 O -0.08905 -0.01677 -1.47976 20 O -2.21657 -0.70127 0.83377 21 O 2.06060 -0.38903 1.49312 22 Ti -1.70320 -0.16725 0.98362 23 Ti -0.01809 0.07084 -4.08819 24 O 0.00217 0.04488 -1.16241 25 O 0.10875 0.02660 4.11639 26 O -0.32531 0.00603 -0.72796 27 O 0.30246 -0.00903 -0.71966 28 Ti -0.05316 0.01241 -0.82422 29 Ti 1.10407 -0.06160 4.32269 30 O -0.05809 0.16627 -1.16678 31 O -1.49570 -0.02358 0.79946 32 O 2.73908 -0.04899 -1.03931 33 Ti -0.40095 -0.14351 -0.57918 34 Ti -0.01276 0.01139 -4.38502 35 O -0.00156 -0.00196 -1.04588 36 O 0.03111 0.01050 3.96007 37 O -0.46096 -0.00450 -0.69406 38 O 0.46363 0.01370 -0.73617 39 Ti 0.07996 0.06294 -1.06755 40 Ti 0.78589 -0.06115 3.96867 41 O -0.10773 0.01068 -1.57810 42 O -2.18872 0.06426 0.03173 43 O 1.66309 -0.16955 1.08924 44 Ti 0.01954 0.55270 0.17911 45 Ti -0.03658 -0.29329 -4.21687 46 O -0.00721 0.10826 -1.10013 47 O 0.05655 -0.00471 4.11328 48 O -0.33775 -0.01608 -0.72252 49 O 0.35174 -0.01403 -0.68175 50 Ti -0.03417 0.08691 -0.96641 51 Ti 0.69070 -0.27251 3.91318 52 O 0.05542 0.07460 -1.55699 53 O -1.51712 0.07071 0.84238 54 O 2.50246 0.17559 -0.04789 55 Ti -0.51429 -0.35256 -1.01509 56 Ti 0.01044 -0.02818 -4.40175 57 O 0.00247 -0.00076 -1.02391 58 O 0.02471 0.03220 4.05371 59 O -0.48335 -0.02407 -0.67360 60 O 0.46911 -0.01634 -0.73207 61 Ti 0.04710 0.04873 -1.19547 62 Ti 0.06338 -0.72433 3.47521 63 O -0.04041 0.00545 -1.72512 64 O -2.58809 0.58745 0.63923 65 O 2.00290 0.54318 1.30090 66 Ti 0.42138 0.40860 -1.01883 67 Ti -0.01686 -0.18609 -4.43811 68 O 0.00676 -0.05859 -1.05176 69 O -0.02313 -0.05242 4.19017 70 O -0.39244 0.00146 -0.73271 71 O 0.39082 0.01011 -0.67667 72 Ti -0.03566 -0.01813 -0.71489 73 Ti -0.23362 -0.90534 3.02859 74 O 0.06220 -0.17685 -1.01268 75 O -1.84194 0.43495 1.42086 76 O 1.96477 0.39555 1.25684 77 Ti -0.34946 0.28602 -1.26158 78 Ti 0.00311 -0.00492 -4.43262 79 O -0.00082 0.00090 -1.01765 80 O 0.03844 -0.02232 4.06734 81 O -0.48186 0.00056 -0.68686 82 O 0.48748 -0.00734 -0.74771 83 Ti 0.03846 -0.05865 -1.15734 84 Ti 0.03826 -0.06851 3.27768 85 O -0.02892 -0.11014 -1.67309 86 O -2.66826 -0.09136 2.06358 87 O 2.77177 -0.00147 2.19021 88 Pt -0.03348 -0.01246 0.01019 89 Pt 0.01426 -0.01548 0.00936 90 Pt 0.01415 0.03610 0.01240 91 Pt -0.02846 -0.02072 0.00025 92 Pt 0.03162 -0.00924 0.01967 93 Pt 0.00680 -0.01322 0.02187 94 Pt -0.03173 0.02404 -0.01894 95 Pt -0.00120 -0.00970 0.03199 96 Pt 0.01294 0.00649 -0.01189 97 Pt 0.00629 -0.03975 -0.01391 98 Pt 0.01432 -0.01825 0.01903 99 Pt 0.04230 -0.01336 0.01372 100 Pt 0.00230 0.02571 0.02622 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 5.3187 -1.4855 9.5919 10 O 1.2884 -1.4855 9.5919 11 Ti 6.6071 -0.0000 9.5919 12 Ti 6.6071 -1.4855 6.2884 13 O 6.6071 0.0000 5.0000 14 O 6.6071 0.0000 7.5768 15 O 8.6222 -1.4855 6.2884 16 O 4.5919 -1.4855 6.2884 17 Ti 9.9106 0.0000 6.2884 18 Ti 9.9106 -1.4855 9.5919 19 O 9.9106 0.0000 8.3035 20 O 11.9258 -1.4855 9.5919 21 O 7.8954 -1.4855 9.5919 22 Ti 0.0000 2.9711 9.5919 23 Ti 0.0000 1.4856 6.2884 24 O 0.0000 2.9711 5.0000 25 O 0.0000 2.9711 7.5768 26 O 2.0152 1.4856 6.2884 27 O -2.0152 1.4856 6.2884 28 Ti 3.3035 2.9711 6.2884 29 Ti 3.3035 1.4856 9.5919 30 O 3.3035 2.9711 8.3035 31 O 5.3187 1.4856 9.5919 32 O 1.2884 1.4856 9.5919 33 Ti 6.6071 2.9711 9.5919 34 Ti 6.6071 1.4856 6.2884 35 O 6.6071 2.9711 5.0000 36 O 6.6071 2.9711 7.5768 37 O 8.6222 1.4856 6.2884 38 O 4.5919 1.4856 6.2884 39 Ti 9.9106 2.9711 6.2884 40 Ti 9.9106 1.4856 9.5919 41 O 9.9106 2.9711 8.3035 42 O 11.9258 1.4856 9.5919 43 O 7.8954 1.4856 9.5919 44 Ti 0.0000 5.9422 9.5919 45 Ti 0.0000 4.4566 6.2884 46 O 0.0000 5.9422 5.0000 47 O 0.0000 5.9422 7.5768 48 O 2.0152 4.4566 6.2884 49 O -2.0152 4.4566 6.2884 50 Ti 3.3035 5.9422 6.2884 51 Ti 3.3035 4.4566 9.5919 52 O 3.3035 5.9422 8.3035 53 O 5.3187 4.4566 9.5919 54 O 1.2884 4.4566 9.5919 55 Ti 6.6071 5.9422 9.5919 56 Ti 6.6071 4.4566 6.2884 57 O 6.6071 5.9422 5.0000 58 O 6.6071 5.9422 7.5768 59 O 8.6222 4.4566 6.2884 60 O 4.5919 4.4566 6.2884 61 Ti 9.9106 5.9422 6.2884 62 Ti 9.9106 4.4566 9.5919 63 O 9.9106 5.9422 8.3035 64 O 11.9258 4.4566 9.5919 65 O 7.8954 4.4566 9.5919 66 Ti 0.0000 8.9133 9.5919 67 Ti 0.0000 7.4277 6.2884 68 O 0.0000 8.9133 5.0000 69 O 0.0000 8.9133 7.5768 70 O 2.0152 7.4277 6.2884 71 O -2.0152 7.4277 6.2884 72 Ti 3.3035 8.9133 6.2884 73 Ti 3.3035 7.4277 9.5919 74 O 3.3035 8.9133 8.3035 75 O 5.3187 7.4277 9.5919 76 O 1.2884 7.4277 9.5919 77 Ti 6.6071 8.9133 9.5919 78 Ti 6.6071 7.4277 6.2884 79 O 6.6071 8.9133 5.0000 80 O 6.6071 8.9133 7.5768 81 O 8.6222 7.4277 6.2884 82 O 4.5919 7.4277 6.2884 83 Ti 9.9106 8.9133 6.2884 84 Ti 9.9106 7.4277 9.5919 85 O 9.9106 8.9133 8.3035 86 O 11.9258 7.4277 9.5919 87 O 7.8954 7.4277 9.5919 88 Pt -3.2718 -0.1095 11.6427 89 Pt -3.5850 2.9818 11.6203 90 Pt -0.3416 1.7258 13.9037 91 Pt -1.1085 3.4278 12.0985 92 Pt 3.2650 -0.1122 11.6580 93 Pt -0.7560 -0.3256 12.2435 94 Pt 1.4686 -0.4923 13.6833 95 Pt 3.4433 6.0420 11.6249 96 Pt 3.4415 2.9977 11.6933 97 Pt 1.1023 1.6332 11.7152 98 Pt 0.8774 4.0926 14.3265 99 Pt 2.4349 1.9850 14.0508 100 Pt 1.1255 4.7299 11.8680 .-------------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | Pt | | | Pt| | | Pt Pt | | Pt| | | | | | PtO PtTi O O TiPt O | | TPt Ti Pt | | O PtTi O O Pt Ti O | | Pt | O Ti 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: -7362797.132306 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 2 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: 611 Bands to Converge: Occupied States Only Number of Valence Electrons: 594 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:44:33 -568.55406 3 4 iter: 2 15:44:56 -2.4 -568.12769 3 4 iter: 3 15:45:17 -2.4 -568.00590 3 3 iter: 4 15:45:38 -3.5 -568.00854 2 1 iter: 5 15:46:00 -3.7 -568.00468 2 1 iter: 6 15:46:21 -3.9 -567.99978 2 1 iter: 7 15:46:42 -4.4 -568.00071 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -7362797.13231) ------------------------- Kinetic: -152.03776 Potential: +94.82864 External: +0.00000 XC: -524.64666 Entropy (-ST): -1.84337 Local: +14.77675 ------------------------- Free Energy: -568.92240 Zero Kelvin: -568.00071 Fermi Level: -4.41857 Total Charge: 0.000000 electrons Dipole Moment: [-39.00293525 8.46656742 1.20431452] Forces in eV/Ang: 0 Ti -1.04228 -0.46022 0.98790 1 Ti -0.00373 0.42403 -4.31180 2 O 0.00221 -0.11254 -1.15002 3 O 0.05455 -0.02488 4.05423 4 O -0.37299 0.00523 -0.73300 5 O 0.36904 0.01618 -0.68292 6 Ti -0.05198 -0.08399 -0.98308 7 Ti -0.22365 1.19134 3.40507 8 O -0.02220 0.10701 -1.45819 9 O -1.79148 -0.54848 1.38033 10 O 1.99834 -0.54142 1.09823 11 Ti -0.27073 0.22040 -0.72910 12 Ti -0.01025 0.02318 -4.41151 13 O 0.00484 0.00148 -1.03751 14 O 0.01252 -0.01799 3.99636 15 O -0.48205 0.02279 -0.68288 16 O 0.48763 0.01751 -0.74055 17 Ti 0.07597 -0.05582 -1.03527 18 Ti 0.14682 0.86793 3.25974 19 O -0.08876 -0.01687 -1.47561 20 O -2.21623 -0.70062 0.83363 21 O 2.05960 -0.38900 1.49328 22 Ti -1.70687 -0.16900 0.97703 23 Ti -0.01684 0.07098 -4.08747 24 O 0.00208 0.04513 -1.16230 25 O 0.10878 0.02694 4.11921 26 O -0.32646 0.00582 -0.72797 27 O 0.30276 -0.00911 -0.71972 28 Ti -0.05304 0.01318 -0.82408 29 Ti 1.10486 -0.06308 4.31467 30 O -0.05823 0.16585 -1.16165 31 O -1.49593 -0.02289 0.80001 32 O 2.73848 -0.04893 -1.04468 33 Ti -0.39440 -0.14799 -0.58241 34 Ti -0.01374 0.01165 -4.38339 35 O -0.00145 -0.00187 -1.04588 36 O 0.03112 0.01047 3.96188 37 O -0.46090 -0.00466 -0.69418 38 O 0.46458 0.01346 -0.73622 39 Ti 0.07965 0.06336 -1.06672 40 Ti 0.78393 -0.06110 3.96538 41 O -0.10740 0.01094 -1.57399 42 O -2.18698 0.06488 0.03259 43 O 1.66179 -0.16901 1.08940 44 Ti 0.01983 0.55647 0.17826 45 Ti -0.03507 -0.29504 -4.21715 46 O -0.00730 0.10861 -1.10019 47 O 0.05638 -0.00446 4.11525 48 O -0.33895 -0.01601 -0.72256 49 O 0.35206 -0.01408 -0.68196 50 Ti -0.03402 0.08710 -0.96583 51 Ti 0.68966 -0.26970 3.90661 52 O 0.05508 0.07509 -1.54913 53 O -1.51663 0.07197 0.84267 54 O 2.50313 0.17441 -0.05052 55 Ti -0.51122 -0.34880 -1.01756 56 Ti 0.00927 -0.02892 -4.40066 57 O 0.00261 -0.00038 -1.02384 58 O 0.02474 0.03220 4.05560 59 O -0.48336 -0.02420 -0.67386 60 O 0.47003 -0.01625 -0.73211 61 Ti 0.04697 0.04955 -1.19073 62 Ti 0.06328 -0.72143 3.46830 63 O -0.04056 0.00583 -1.72127 64 O -2.58745 0.58748 0.63721 65 O 2.00187 0.54332 1.30179 66 Ti 0.42341 0.40750 -1.02055 67 Ti -0.01576 -0.18486 -4.43846 68 O 0.00670 -0.05903 -1.05160 69 O -0.02314 -0.05245 4.19158 70 O -0.39372 0.00136 -0.73288 71 O 0.39126 0.01019 -0.67705 72 Ti -0.03544 -0.01830 -0.71225 73 Ti -0.23533 -0.90438 3.02041 74 O 0.06221 -0.17635 -1.00584 75 O -1.84089 0.43506 1.42144 76 O 1.96392 0.39525 1.25701 77 Ti -0.34765 0.28790 -1.26319 78 Ti 0.00207 -0.00518 -4.43214 79 O -0.00069 0.00080 -1.01763 80 O 0.03854 -0.02227 4.06867 81 O -0.48204 0.00070 -0.68729 82 O 0.48849 -0.00730 -0.74787 83 Ti 0.03840 -0.05989 -1.15312 84 Ti 0.03752 -0.06882 3.26876 85 O -0.02897 -0.11115 -1.66936 86 O -2.66783 -0.09199 2.06440 87 O 2.77084 -0.00224 2.19110 88 Pt -0.03695 -0.01441 0.00793 89 Pt 0.01386 -0.01437 0.00665 90 Pt 0.01136 0.03169 0.01258 91 Pt -0.03049 -0.02101 -0.00208 92 Pt 0.02853 -0.00958 0.01794 93 Pt 0.00745 -0.01193 0.01815 94 Pt -0.03194 0.02606 -0.02794 95 Pt -0.00510 -0.00878 0.03056 96 Pt 0.00540 0.00204 -0.00912 97 Pt 0.01073 -0.03885 -0.01643 98 Pt 0.01703 -0.01506 0.01906 99 Pt 0.03520 -0.01194 0.00983 100 Pt 0.00415 0.03531 0.02573 Memory usage: 441.61 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 1653.546 71.295 0.2% | Basic WFS set positions: 2.892 2.855 0.0% | Redistribute: 0.037 0.037 0.0% | Basis functions set positions: 10.033 10.033 0.0% | Calculate density matrix: 33.624 33.624 0.1% | Construct density: 114.408 114.408 0.4% | Hamiltonian: 1106.189 0.010 0.0% | Atomic: 714.048 10.328 0.0% | XC Correction: 703.720 703.720 2.3% || Communicate energies: 1.358 1.358 0.0% | Hartree integrate/restrict: 4.933 4.933 0.0% | Initialize Hamiltonian: 0.012 0.012 0.0% | Poisson: 243.722 243.722 0.8% | XC 3D grid: 141.212 141.212 0.5% | vbar: 0.894 0.894 0.0% | Redistribute: 0.862 0.862 0.0% | Symmetrize density: 0.004 0.004 0.0% | TCI: Calculate S, T, P: 313.150 313.150 1.0% | TCI: Evaluate splines: 1.088 1.088 0.0% | LCAO forces: 2717.941 25.641 0.1% | LCAO forces: atomic density: 293.857 293.857 0.9% | LCAO forces: initial: 69.129 69.129 0.2% | LCAO forces: paw correction: 307.971 307.971 1.0% | LCAO forces: potential: 649.272 649.272 2.1% || LCAO forces: tci derivative: 1372.070 1349.743 4.3% |-| comm sum: 22.327 22.327 0.1% | SCF-cycle: 26728.492 518.064 1.7% || Density: 2742.117 0.079 0.0% | Atomic density matrices: 65.577 65.577 0.2% | Mix: 273.480 273.480 0.9% | Multipole moments: 133.996 133.996 0.4% | Normalize: 1.548 1.548 0.0% | Pseudo density: 2267.438 18.397 0.1% | Calculate density matrix: 517.162 517.162 1.7% || Construct density: 1731.825 1731.825 5.5% |-| Symmetrize density: 0.055 0.055 0.0% | Hamiltonian: 14370.236 0.147 0.0% | Atomic: 10660.822 157.562 0.5% | XC Correction: 10503.260 10503.260 33.6% |------------| Communicate energies: 36.881 36.881 0.1% | Hartree integrate/restrict: 74.627 74.627 0.2% | Poisson: 1432.845 1432.845 4.6% |-| XC 3D grid: 2151.355 2151.355 6.9% |--| vbar: 13.559 13.559 0.0% | LCAO eigensolver: 9098.074 8.792 0.0% | Atomic Hamiltonian: 797.351 797.351 2.6% || Calculate projections: 774.866 774.866 2.5% || Distribute overlap matrix: 27.896 27.896 0.1% | Orbital Layouts: 5509.710 5509.710 17.7% |------| Potential matrix: 1979.458 1979.458 6.3% |--| Other: 115.195 115.195 0.4% | ============================================================ Total: 31215.174 100.0% ============================================================ date: Tue Jun 21 15:47:17 2011