___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.10.0.11364 |___|_| User: mhah@a134.dcsc.fysik.dtu.dk Date: Wed Jun 4 07:46:18 2014 Arch: x86_64 Pid: 2245 Dir: /home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw ase: /home/niflheim/mhah/ase/ase (version 3.9.0.3505) numpy: /home/opt/el6/dl160g6/numpy-1.7.1-dl160g6-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/dl160g6/scipy-0.12.0-dl160g6-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 16 Memory estimate --------------- Process memory now: 48.66 MiB Calculator 95.93 MiB Density 13.61 MiB Arrays 2.47 MiB Localized functions 10.22 MiB Mixer 0.93 MiB Hamiltonian 4.11 MiB Arrays 1.62 MiB XC 0.00 MiB Poisson 1.85 MiB vbar 0.65 MiB Wavefunctions 78.20 MiB C [qnM] 47.62 MiB S, T [2 x qmm] 16.00 MiB P [aqMi] 0.39 MiB TCI 0.00 MiB BasisFunctions 14.19 MiB Eigensolver 0.00 MiB Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9831 4.6644 21.2392 49 H 5.9850 5.0890 22.2283 50 H 5.2713 3.9488 21.0890 51 O 1.6384 7.4052 21.2774 52 H 4.6621 8.0360 21.3983 53 H 0.5802 6.2466 21.5958 54 O 1.5405 2.6315 21.4072 55 H -0.4756 5.1941 21.1428 56 H 1.1601 0.7457 20.7976 57 O 4.2193 7.1444 21.5396 58 H 2.6103 7.4347 20.7769 59 O 4.1399 3.0528 21.2566 60 H 3.0790 2.9581 21.1669 61 O 0.0243 5.6010 21.9119 62 H -0.7221 0.4866 23.0373 63 O 0.2899 0.2327 21.0373 64 H 0.7444 -0.6684 21.1315 65 O 5.6965 0.4623 21.6078 66 H 5.2845 1.2752 21.3124 67 H 1.8488 7.6501 22.2724 68 H 4.7508 6.6034 20.8762 69 H 4.3928 2.8283 22.2873 70 H 0.7891 3.2490 21.1841 71 H 6.5156 0.3571 20.9830 72 O 5.7625 5.2154 23.7907 73 H 6.0343 5.5730 24.7145 74 H 4.7653 5.4603 23.8144 75 O 1.7375 8.0428 23.6295 76 H 5.4466 7.7478 23.1945 77 H -1.1837 2.9623 23.0122 78 O 1.8601 1.7305 23.7119 79 H -0.1035 3.7526 22.7702 80 H 1.1191 0.9784 23.5617 81 O 3.3556 6.3686 23.9085 82 H 2.6595 6.1853 23.3324 83 O 4.2335 2.0337 23.5353 84 H 3.4073 1.4084 23.7392 85 O -0.3592 3.0882 23.4357 86 H -0.1438 -0.4436 24.8072 87 O -0.1422 0.3258 23.9473 88 H 0.9225 -0.8831 23.4713 89 O 5.1826 -1.1584 23.8605 90 H 4.9739 1.5171 23.6702 91 H 1.0973 7.2176 23.8259 92 H 3.9617 7.2050 23.5377 93 H 3.4603 5.0151 24.9330 94 H 1.6331 2.3888 22.2890 95 H 5.4756 -0.3430 23.0886 96 O 6.2457 6.6003 26.0340 97 H 7.0622 6.6278 26.3099 98 H 5.9719 5.8420 26.7822 99 O 0.9429 6.1587 25.0230 100 H 4.3384 8.4624 25.0560 101 H -0.2387 3.5586 26.6200 102 O 2.6182 1.2322 26.0703 103 H -0.0815 3.3226 25.0049 104 H 2.5316 0.2116 25.9366 105 O 3.6084 8.4086 25.8195 106 H 1.2777 6.6993 25.7038 107 O 3.6882 4.2111 25.6024 108 H 3.4874 1.4378 26.0354 109 O 0.4680 3.4682 25.8507 110 H 0.3138 -0.3269 26.8438 111 O 0.1870 -0.9536 25.8346 112 H -0.7096 -1.4719 25.9415 113 O 5.7409 1.1374 25.6220 114 H 5.4161 2.0727 25.5155 115 H 0.7920 5.3712 25.4859 116 H 2.8020 7.9852 25.3516 117 H 2.8815 4.1542 26.2583 118 H 1.7250 2.1225 24.6489 119 H 6.7353 1.1505 25.2919 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | |HO H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOHHO HO HH | | |O H O H H H | | H HH HO H | | H|H O OH O | | OHO H O H H HH H | | H H| H O O H | | HO| H O H H | | | Pt OPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:47:53 -7977.085968 3 196 iter: 2 07:49:06 -0.31 -114040.508222 4 234 iter: 3 07:50:14 +0.02 -9283.233305 346 154 iter: 4 07:51:26 -0.30 -6770.589995 71 210 iter: 5 07:52:32 -0.46 -7194.973623 6 137 iter: 6 07:53:34 -0.46 -7397.813050 8 61 iter: 7 07:54:40 -0.46 -9674.977782 41 128 iter: 8 07:55:53 -0.42 -12393.552067 357 206 iter: 9 07:57:03 -0.17 -13670.687758 4 185 iter: 10 07:58:12 -0.33 -12255.361209 7 158 iter: 11 07:59:20 -0.37 -12400.049811 18 161 iter: 12 08:00:28 -0.35 -11357.520769 37 159 iter: 13 08:01:38 -0.35 -5172.483561 112 122 iter: 14 08:02:58 -0.46 -118228.767678 31 206 iter: 15 08:04:17 +0.05 -2416.416806 84 205 iter: 16 08:05:32 -0.61 -1390.053676 9 154 iter: 17 08:06:48 -0.75 -1442.846180 10 154 iter: 18 08:08:05 -0.73 -1042.270945 4 179 iter: 19 08:09:22 -0.87 -1899.660402 39 172 iter: 20 08:10:39 -0.67 -2271.470039 30 171 iter: 21 08:11:55 -0.63 -751.399060 52 163 iter: 22 08:13:09 -1.17 -699.318619 9 137 iter: 23 08:14:22 -1.26 -703.592282 6 121 iter: 24 08:15:38 -1.28 -676.185453 6 151 iter: 25 08:16:52 -1.32 -662.532461 9 130 iter: 26 08:18:07 -1.38 -667.508989 8 155 iter: 27 08:19:16 -1.38 -699.041992 9 59 iter: 28 08:20:28 -1.26 -657.184672 3 100 iter: 29 08:21:44 -1.41 -777.461883 29 160 iter: 30 08:23:00 -1.19 -655.314166 22 164 iter: 31 08:24:13 -1.43 -668.495732 5 104 iter: 32 08:25:23 -1.37 -670.834336 3 72 iter: 33 08:26:30 -1.36 -665.901470 3 44 iter: 34 08:27:38 -1.39 -665.797836 3 43 iter: 35 08:28:55 -1.39 -830.998515 24 169 iter: 36 08:30:12 -1.15 -686.254022 9 179 iter: 37 08:31:27 -1.39 -652.360812 12 140 iter: 38 08:32:35 -1.50 -656.413947 3 47 iter: 39 08:33:48 -1.47 -649.819283 7 112 iter: 40 08:34:57 -1.51 -645.941503 3 63 iter: 41 08:36:09 -1.53 -648.372569 15 103 iter: 42 08:37:24 -1.56 -637.239216 8 144 iter: 43 08:38:38 -1.61 -631.629481 16 136 iter: 44 08:39:53 -1.73 -635.781800 17 150 iter: 45 08:41:05 -1.68 -632.156739 4 106 iter: 46 08:42:20 -1.81 -634.926611 6 138 iter: 47 08:43:32 -1.77 -630.539261 3 108 iter: 48 08:44:44 -2.05 -630.564391 4 98 iter: 49 08:45:55 -2.08 -629.738405 6 93 iter: 50 08:47:05 -2.34 -629.672730 5 80 iter: 51 08:48:14 -2.41 -629.489251 4 58 iter: 52 08:49:23 -2.45 -629.388647 4 63 iter: 53 08:50:31 -2.55 -629.278541 3 42 iter: 54 08:51:41 -2.68 -629.252495 4 72 iter: 55 08:52:53 -2.73 -629.292707 3 91 iter: 56 08:54:03 -2.66 -629.249599 4 85 iter: 57 08:55:14 -2.87 -629.233580 4 83 iter: 58 08:56:23 -3.09 -629.243286 3 65 iter: 59 08:57:30 -3.01 -629.247005 3 32 iter: 60 08:58:37 -2.95 -629.229700 3 29 iter: 61 08:59:44 -3.13 -629.226055 3 26 iter: 62 09:00:50 -3.25 -629.223225 2 17 iter: 63 09:01:56 -3.55 -629.225279 3 23 iter: 64 09:03:03 -3.46 -629.224088 3 30 iter: 65 09:04:09 -3.48 -629.223843 3 24 iter: 66 09:05:16 -3.62 -629.222869 3 29 iter: 67 09:06:22 -3.85 -629.223044 2 22 iter: 68 09:07:29 -3.82 -629.223006 2 24 iter: 69 09:08:34 -3.93 -629.222822 2 15 iter: 70 09:09:40 -4.32 -629.222766 2 7 ------------------------------------ Converged After 70 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +107.303330 Potential: -245.265358 External: +0.000000 XC: -525.433292 Entropy (-ST): -2.826686 Local: +35.585897 ------------------------- Free Energy: -630.636109 Zero Kelvin: -629.222766 Fermi Level: -3.38895 Dipole Moment: [-47.16972221 -30.33819478 1.93521507] Dipole-corrected work function: 1.453738, 5.324168 Forces in eV/Ang: 0 Pt -0.00138 -0.01633 -0.82192 1 Pt 0.01629 -0.01149 -0.75952 2 Pt -0.01032 -0.00612 -0.79673 3 Pt -0.00959 -0.01237 -0.81275 4 Pt -0.00241 -0.01537 -0.79453 5 Pt 0.01145 -0.01319 -0.76766 6 Pt 0.00309 0.00857 -0.81267 7 Pt 0.00512 -0.00888 -0.76449 8 Pt -0.00568 -0.01084 -0.80563 9 Pt -0.00467 -0.01553 -0.79591 10 Pt -0.00159 -0.02760 -0.84156 11 Pt 0.00382 -0.01226 -0.76659 12 Pt -0.01936 0.01003 0.34805 13 Pt 0.01271 0.01380 0.29373 14 Pt 0.02519 -0.00272 0.35561 15 Pt 0.02038 0.01099 0.33933 16 Pt 0.00220 -0.00235 0.32352 17 Pt -0.00660 0.02348 0.28109 18 Pt -0.01147 -0.00548 0.30199 19 Pt 0.01929 0.03277 0.33574 20 Pt 0.00059 -0.01633 0.32246 21 Pt 0.01360 0.03278 0.26942 22 Pt 0.02425 -0.01704 0.31472 23 Pt -0.02747 -0.00729 0.34967 24 Pt 0.02656 -0.02527 -0.37963 25 Pt 0.05710 0.04400 -0.29062 26 Pt -0.06621 0.01161 -0.29813 27 Pt -0.00163 -0.01560 -0.36819 28 Pt 0.07897 0.03366 -0.26739 29 Pt -0.01666 0.02324 -0.36596 30 Pt 0.04984 0.00737 -0.29744 31 Pt -0.03189 0.04400 -0.35982 32 Pt -0.02849 -0.03296 -0.38093 33 Pt -0.06607 -0.01686 -0.33884 34 Pt 0.02232 -0.02723 -0.41022 35 Pt 0.11438 0.08827 -0.20168 36 Pt -0.38637 -0.05966 -0.09928 37 Pt 0.29665 0.09754 0.55360 38 Pt -0.17309 -0.12752 0.28038 39 Pt 0.06246 0.09025 -0.01392 40 Pt 0.09622 -0.18263 0.35734 41 Pt 0.01705 0.08915 0.53535 42 Pt 0.10300 -0.06144 0.48226 43 Pt -0.16274 0.06645 0.49650 44 Pt 0.16323 0.29917 0.43378 45 Pt -0.22357 -0.22226 -0.13483 46 Pt -0.03428 0.11117 -0.02234 47 Pt -0.01690 -0.00955 0.64654 48 O 0.74225 0.66871 1.84290 49 H -0.13110 -0.84606 -1.65662 50 H -0.44951 0.54341 0.45948 51 O 0.72306 0.83300 -1.35846 52 H -0.85985 -0.39594 -0.19909 53 H 3.26606 3.22906 -2.47329 54 O 0.51536 1.75597 -4.99251 55 H 0.57345 0.77594 0.38676 56 H -1.60503 0.31323 0.80200 57 O -0.39658 1.02090 -0.51105 58 H -1.88721 -0.22154 1.94286 59 O -0.60959 -0.67291 1.39156 60 H 0.96102 0.17602 0.93503 61 O -4.46351 -4.49214 2.39917 62 H 1.77137 -0.92760 2.46969 63 O 0.58719 -0.26556 -0.32920 64 H -0.84224 -0.48337 -0.11962 65 O 2.81488 -1.86504 -0.30345 66 H -1.62317 1.34360 -0.29877 67 H 0.75463 0.09188 -0.91174 68 H -0.20831 -0.39411 0.05242 69 H -1.97735 -0.39858 -1.58914 70 H 0.91892 -0.17177 0.74277 71 H -0.60058 0.11139 0.09613 72 O -2.09625 0.37269 1.83954 73 H 0.44192 -0.02136 -1.42587 74 H 0.51356 -0.31102 -0.69474 75 O -2.45698 0.66352 -1.60949 76 H 0.00382 -0.73486 0.80591 77 H -3.50401 -0.95964 -0.94109 78 O -1.47432 -0.70808 0.49825 79 H 1.70978 1.70263 -0.40409 80 H 0.09575 1.64072 1.00542 81 O 5.70707 1.55579 0.90552 82 H -1.98319 -0.65619 -2.21556 83 O -4.06856 1.30375 1.48152 84 H 0.89223 1.31891 -0.11423 85 O 1.79974 0.33234 0.29008 86 H -0.41883 1.05784 -0.79560 87 O -2.86068 0.54160 -3.84994 88 H 1.96452 -0.61518 0.86690 89 O 2.61745 2.38346 -4.43022 90 H 3.97274 -2.45857 0.15163 91 H 1.67773 1.26658 0.15263 92 H -2.33907 -2.50206 0.15321 93 H -0.33705 -1.87026 1.35738 94 H -0.41155 -0.97997 4.88395 95 H -0.66066 -1.51788 2.53792 96 O -8.70991 -1.80835 0.26114 97 H 9.36857 0.25580 2.76719 98 H -0.31960 0.59952 -1.12346 99 O 0.57638 0.83245 -1.61346 100 H -0.95516 -0.08636 0.63533 101 H 2.01387 0.06933 -2.29640 102 O -6.83791 -2.49601 2.53713 103 H 0.74599 -0.06604 0.33664 104 H 1.20727 1.39624 0.29286 105 O 0.21594 -0.64144 0.36651 106 H 0.50384 1.74757 1.42566 107 O -3.31584 1.23841 0.94437 108 H 4.87763 0.89724 0.11405 109 O -0.58318 -0.08332 1.88910 110 H -1.06310 -0.57364 -1.49829 111 O -0.18137 -0.89796 3.00151 112 H 1.54120 0.75364 0.18262 113 O 1.59475 0.16774 -0.36771 114 H -0.38202 0.15043 0.44617 115 H -0.58352 -3.92016 1.15237 116 H 1.24300 0.43840 -0.32266 117 H 2.17645 0.39113 -1.82623 118 H 0.74844 -1.11068 -1.22374 119 H -2.31657 0.03413 0.46258 120 O -1.37577 0.25855 0.58354 121 H -0.26413 -0.51865 0.79853 122 H 1.01302 1.44594 -0.51211 123 O 0.16407 0.10992 1.43334 124 H -0.40124 0.18356 -0.21994 125 H 0.16986 -1.40636 -0.01502 126 O 1.96701 0.44926 0.56148 127 H 0.09605 1.11045 0.59019 128 H -0.53422 -0.21490 -0.24139 129 O -1.68375 -0.91675 0.51600 130 H 2.78142 0.11280 -1.69170 131 O 1.02225 -0.37994 1.52889 132 H -2.27292 0.03934 -1.73899 133 O 0.55251 0.50026 0.41521 134 H 0.39275 -0.09327 -0.58490 135 O 1.01137 0.54937 1.73297 136 H 0.51040 0.22287 -0.35563 137 O -0.27172 -0.64078 -0.07858 138 H -0.52073 0.03905 -0.96936 139 H -2.19225 -0.26282 0.98839 140 H -0.86660 0.54637 -0.73413 141 H 2.29774 -0.08310 0.78462 142 H -0.96076 -0.68572 -0.63815 143 H -0.52717 0.63971 -0.51597 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9750 4.6710 21.2428 49 H 5.9957 5.1224 22.2614 50 H 5.2368 3.9555 21.0958 51 O 1.6402 7.4083 21.2726 52 H 4.6646 8.0059 21.3858 53 H 0.5748 6.2722 21.6246 54 O 1.5485 2.6341 21.4120 55 H -0.4771 5.2327 21.1632 56 H 1.2004 0.7918 20.8093 57 O 4.2269 7.1505 21.5309 58 H 2.5960 7.4003 20.7647 59 O 4.1359 3.0578 21.2517 60 H 3.0823 2.9511 21.1737 61 O 0.0195 5.6083 21.9127 62 H -0.7430 0.4300 23.0093 63 O 0.2920 0.2358 21.0321 64 H 0.7160 -0.6465 21.1148 65 O 5.7069 0.4588 21.6084 66 H 5.2375 1.2844 21.2797 67 H 1.8477 7.6958 22.2889 68 H 4.7381 6.6122 20.9434 69 H 4.3362 2.8144 22.2646 70 H 0.8092 3.2526 21.1585 71 H 6.5439 0.3733 20.9787 72 O 5.7618 5.2200 23.7942 73 H 6.0415 5.5884 24.7227 74 H 4.8084 5.4820 23.7856 75 O 1.7460 8.0465 23.6340 76 H 5.4311 7.7704 23.2373 77 H -1.1477 2.9236 23.0329 78 O 1.8614 1.7203 23.7119 79 H -0.1114 3.7844 22.7352 80 H 1.0705 0.9613 23.5580 81 O 3.3449 6.3578 23.9048 82 H 2.6956 6.1922 23.2848 83 O 4.2398 2.0323 23.5422 84 H 3.4578 1.4097 23.7349 85 O -0.3633 3.0683 23.4239 86 H -0.1791 -0.4519 24.8262 87 O -0.1461 0.3278 23.9553 88 H 0.9414 -0.8544 23.4489 89 O 5.1802 -1.1648 23.8506 90 H 4.9590 1.5351 23.6702 91 H 1.1158 7.2629 23.8100 92 H 3.9514 7.1708 23.5649 93 H 3.4500 5.0175 24.9714 94 H 1.6749 2.4115 22.2686 95 H 5.4768 -0.3480 23.1444 96 O 6.2365 6.5913 26.0417 97 H 7.1265 6.6578 26.3154 98 H 6.0089 5.8551 26.7905 99 O 0.9407 6.1507 25.0177 100 H 4.2943 8.4584 25.0343 101 H -0.2505 3.5480 26.5920 102 O 2.6319 1.2314 26.0647 103 H -0.0593 3.3166 25.0291 104 H 2.5446 0.1641 25.9689 105 O 3.6104 8.3942 25.8223 106 H 1.2303 6.6740 25.6485 107 O 3.6832 4.2267 25.6072 108 H 3.4846 1.4303 26.0738 109 O 0.4543 3.4657 25.8608 110 H 0.2963 -0.3174 26.7868 111 O 0.1833 -0.9598 25.8327 112 H -0.6767 -1.4306 25.9466 113 O 5.7482 1.1540 25.6283 114 H 5.3997 2.0851 25.5294 115 H 0.7458 5.3527 25.4857 116 H 2.8288 7.9724 25.3519 117 H 2.9264 4.1699 26.2690 118 H 1.7459 2.1339 24.5901 119 H 6.7108 1.1787 25.2886 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | HH H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | O HOHHO O HH | | |O H O H H H | | H HH HO H | | HH O OH | | OHO H O H H HH OH | | H H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:14:55 -633.763142 11 90 iter: 2 09:16:10 -1.95 -729.515181 17 157 iter: 3 09:17:25 -1.35 -634.983257 16 149 iter: 4 09:18:37 -1.95 -629.587137 3 116 iter: 5 09:19:47 -2.47 -629.420320 3 82 iter: 6 09:20:58 -2.56 -629.291180 6 91 iter: 7 09:22:07 -2.54 -629.266525 5 75 iter: 8 09:23:17 -2.51 -629.070634 3 76 iter: 9 09:24:27 -2.81 -629.062558 3 79 iter: 10 09:25:33 -2.86 -629.034329 3 38 iter: 11 09:26:41 -3.08 -629.029978 3 53 iter: 12 09:27:48 -3.21 -629.032973 3 30 iter: 13 09:28:57 -3.17 -629.048998 3 64 iter: 14 09:30:05 -3.01 -629.029773 3 57 iter: 15 09:31:11 -3.29 -629.026871 3 34 iter: 16 09:32:18 -3.58 -629.027460 2 39 iter: 17 09:33:23 -3.51 -629.026738 2 9 iter: 18 09:34:29 -3.63 -629.027342 3 18 iter: 19 09:35:35 -3.59 -629.025864 2 20 iter: 20 09:36:39 -3.93 -629.025947 2 11 iter: 21 09:37:45 -3.93 -629.026361 2 23 iter: 22 09:38:50 -3.79 -629.026070 2 13 iter: 23 09:39:55 -4.17 -629.026099 2 13 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +126.828769 Potential: -259.543132 External: +0.000000 XC: -530.636617 Entropy (-ST): -2.827108 Local: +35.738435 ------------------------- Free Energy: -630.439653 Zero Kelvin: -629.026099 Fermi Level: -3.38743 Dipole Moment: [-46.87383865 -30.36209031 1.93174824] Dipole-corrected work function: 1.455678, 5.319175 Forces in eV/Ang: 0 Pt -0.00154 -0.01613 -0.81661 1 Pt 0.01627 -0.01161 -0.75553 2 Pt -0.01012 -0.00483 -0.79258 3 Pt -0.00913 -0.01222 -0.81016 4 Pt -0.00296 -0.01582 -0.78999 5 Pt 0.01107 -0.01347 -0.76354 6 Pt 0.00371 0.00894 -0.80771 7 Pt 0.00434 -0.00956 -0.75924 8 Pt -0.00563 -0.01162 -0.80287 9 Pt -0.00435 -0.01603 -0.79258 10 Pt -0.00153 -0.02694 -0.83657 11 Pt 0.00408 -0.01241 -0.76287 12 Pt -0.01887 0.00969 0.35126 13 Pt 0.01341 0.00923 0.29815 14 Pt 0.02459 -0.00344 0.35748 15 Pt 0.01978 0.01111 0.34136 16 Pt 0.00109 -0.00305 0.33027 17 Pt -0.00598 0.02296 0.28488 18 Pt -0.01120 -0.00208 0.30403 19 Pt 0.02068 0.03418 0.33880 20 Pt -0.00062 -0.01506 0.32739 21 Pt 0.01332 0.03241 0.27309 22 Pt 0.02405 -0.01470 0.31874 23 Pt -0.02496 -0.00819 0.35117 24 Pt 0.02373 -0.02244 -0.38535 25 Pt 0.05589 0.04144 -0.29825 26 Pt -0.06484 0.01292 -0.29775 27 Pt -0.00273 -0.01378 -0.37049 28 Pt 0.08206 0.03617 -0.26535 29 Pt -0.01815 0.02219 -0.36719 30 Pt 0.05237 0.00510 -0.29699 31 Pt -0.03432 0.04483 -0.35752 32 Pt -0.02734 -0.03440 -0.38061 33 Pt -0.06551 -0.01643 -0.34337 34 Pt 0.02173 -0.02719 -0.40513 35 Pt 0.11607 0.08875 -0.19715 36 Pt -0.36938 -0.03195 -0.11155 37 Pt 0.28549 0.11119 0.60259 38 Pt -0.17517 -0.13122 0.32764 39 Pt 0.06574 0.07815 -0.02961 40 Pt 0.08887 -0.20485 0.29862 41 Pt 0.01740 0.09454 0.56127 42 Pt 0.10818 -0.06881 0.50119 43 Pt -0.16389 0.07077 0.51283 44 Pt 0.17977 0.29876 0.51917 45 Pt -0.23367 -0.20680 -0.11090 46 Pt -0.04853 0.11914 -0.05281 47 Pt -0.02423 -0.00939 0.66187 48 O 0.74396 0.72527 2.15909 49 H 0.10477 -1.48913 -2.66141 50 H 0.80591 0.94862 0.45488 51 O 0.64092 0.82204 -0.53344 52 H -0.18511 0.82317 -0.64045 53 H 3.27614 3.21235 -2.61148 54 O 0.07925 1.97791 -6.87719 55 H 0.01582 0.06720 -0.19151 56 H -1.64250 -0.69233 0.75366 57 O -2.43490 1.23833 1.67484 58 H -2.12878 -0.18326 1.73861 59 O -0.69504 -0.78594 1.43674 60 H 0.70493 0.31117 0.62516 61 O -3.54783 -4.00376 3.17142 62 H 2.45088 -0.78512 3.05112 63 O 0.80253 1.43671 -0.41465 64 H 0.34803 -1.57274 -0.35963 65 O 1.80794 -0.08560 -1.15178 66 H 0.60669 -0.47359 0.20031 67 H 0.76000 0.11140 -1.19191 68 H 1.64257 -1.99251 -1.33577 69 H -0.37417 -0.23068 -1.53236 70 H 1.19847 -0.11734 0.90041 71 H -1.04031 0.35857 0.29117 72 O -0.61862 0.20306 1.87602 73 H 0.11314 -0.24701 -1.41424 74 H -0.26695 -0.25879 -0.62635 75 O -1.82793 1.81586 -2.09242 76 H 0.47842 -2.81400 -0.94929 77 H -5.64840 -1.31872 -2.71574 78 O -1.71934 -1.82357 -1.36728 79 H 0.90840 0.04693 1.57772 80 H 1.69917 2.12188 1.10322 81 O 6.21499 1.45995 1.54182 82 H -3.14890 -0.86251 -3.61888 83 O -5.35834 3.05298 0.74866 84 H -1.00175 0.74785 0.16871 85 O 5.51060 2.50938 0.25444 86 H -0.12416 1.31663 -1.31311 87 O -3.47660 0.10102 -4.08492 88 H 2.31728 -0.78901 0.73638 89 O 1.85374 4.33590 -1.66947 90 H 6.04718 -3.72771 0.39194 91 H 0.44726 0.12519 0.04493 92 H -1.85714 -2.40839 0.23441 93 H -0.16075 -1.40279 0.89650 94 H -0.36733 -1.18354 6.46942 95 H -0.57659 -1.46185 1.20029 96 O -2.47887 -1.30915 1.99871 97 H 2.58732 -0.01771 0.73913 98 H 0.29955 0.25120 -0.66706 99 O -1.33839 -3.37209 -4.90283 100 H -0.63964 0.09629 1.13580 101 H 1.16863 0.23887 -1.23508 102 O -8.89152 -3.92751 2.11948 103 H -0.46325 -0.24716 -0.70409 104 H 1.00339 2.93373 -0.33312 105 O 0.37801 -0.38576 0.44174 106 H 2.88122 4.90624 6.10839 107 O -2.21756 0.82887 0.52756 108 H 6.52473 1.12339 -0.10214 109 O 0.57875 0.04033 1.82013 110 H -0.54403 -0.65294 -0.78400 111 O 1.28583 0.02345 2.67119 112 H -0.63599 -0.11357 0.37785 113 O 0.53280 0.30158 -0.35267 114 H 0.04598 -0.04618 0.50585 115 H -1.33501 -2.69600 0.58798 116 H 0.11647 0.21589 -0.42254 117 H 0.59660 0.21467 -0.82668 118 H 0.03838 -0.43755 -0.03061 119 H -1.52378 0.01159 0.31437 120 O -1.42022 0.20247 0.65795 121 H -0.24708 -0.56011 0.77290 122 H 1.04431 1.47980 -0.48152 123 O 0.20667 0.09299 1.39944 124 H -0.39956 0.17843 -0.21106 125 H 0.17739 -1.41598 -0.00188 126 O 1.98452 0.44639 0.53381 127 H 0.08553 1.10119 0.57329 128 H -0.54202 -0.23230 -0.24012 129 O -1.68480 -0.87962 0.47915 130 H 2.75584 0.09660 -1.68816 131 O 1.02020 -0.39859 1.51795 132 H -2.28856 0.03578 -1.73448 133 O 0.56580 0.53702 0.39993 134 H 0.51799 -0.09497 -0.51223 135 O 0.83523 0.57959 1.67577 136 H 0.48527 0.31463 -0.45456 137 O -0.34141 -0.64694 -0.14379 138 H -0.51630 0.03877 -0.96516 139 H -2.20225 -0.25031 0.97964 140 H -0.83289 0.50608 -0.67414 141 H 2.30067 -0.07846 0.77792 142 H -0.94023 -0.69249 -0.62671 143 H -0.53225 0.64242 -0.46665 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9674 4.6780 21.2476 49 H 6.0072 5.1415 22.2685 50 H 5.2104 3.9715 21.1065 51 O 1.6424 7.4118 21.2676 52 H 4.6653 7.9842 21.3670 53 H 0.6006 6.3283 21.6278 54 O 1.5564 2.6379 21.4126 55 H -0.4785 5.2717 21.1813 56 H 1.2247 0.8310 20.8278 57 O 4.2330 7.1573 21.5232 58 H 2.5615 7.3647 20.7689 59 O 4.1316 3.0624 21.2477 60 H 3.0923 2.9474 21.1861 61 O 0.0125 5.6132 21.9153 62 H -0.7403 0.3668 23.0103 63 O 0.2945 0.2398 21.0268 64 H 0.6912 -0.6396 21.0945 65 O 5.7183 0.4553 21.6084 66 H 5.1967 1.2893 21.2488 67 H 1.8539 7.7424 22.2934 68 H 4.7411 6.6022 20.9969 69 H 4.2766 2.7988 22.2272 70 H 0.8405 3.2552 21.1414 71 H 6.5620 0.3929 20.9769 72 O 5.7607 5.2247 23.7988 73 H 6.0498 5.6016 24.7169 74 H 4.8485 5.5013 23.7507 75 O 1.7533 8.0512 23.6371 76 H 5.4202 7.7661 23.2702 77 H -1.1659 2.8729 23.0271 78 O 1.8616 1.7091 23.7110 79 H -0.1106 3.8166 22.7152 80 H 1.0387 0.9648 23.5645 81 O 3.3381 6.3479 23.9020 82 H 2.7014 6.1911 23.2030 83 O 4.2428 2.0327 23.5494 84 H 3.4982 1.4183 23.7319 85 O -0.3641 3.0502 23.4123 86 H -0.2152 -0.4474 24.8321 87 O -0.1521 0.3299 23.9606 88 H 0.9823 -0.8333 23.4334 89 O 5.1790 -1.1685 23.8398 90 H 5.0019 1.5177 23.6736 91 H 1.1384 7.3091 23.7943 92 H 3.9236 7.1143 23.5936 93 H 3.4382 5.0068 25.0176 94 H 1.7127 2.4229 22.3097 95 H 5.4725 -0.3667 23.2107 96 O 6.2259 6.5817 26.0505 97 H 7.2147 6.6875 26.3276 98 H 6.0483 5.8707 26.7920 99 O 0.9377 6.1408 25.0096 100 H 4.2446 8.4556 25.0232 101 H -0.2511 3.5401 26.5522 102 O 2.6401 1.2282 26.0603 103 H -0.0418 3.3086 25.0460 104 H 2.5670 0.1452 25.9973 105 O 3.6126 8.3797 25.8254 106 H 1.2109 6.6959 25.6516 107 O 3.6769 4.2427 25.6123 108 H 3.5438 1.4339 26.1103 109 O 0.4410 3.4632 25.8718 110 H 0.2738 -0.3141 26.7225 111 O 0.1804 -0.9659 25.8323 112 H -0.6501 -1.3906 25.9548 113 O 5.7558 1.1706 25.6343 114 H 5.3838 2.0972 25.5474 115 H 0.6873 5.3091 25.4907 116 H 2.8564 7.9620 25.3478 117 H 2.9766 4.1877 26.2713 118 H 1.7670 2.1413 24.5312 119 H 6.6720 1.2069 25.2878 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | O HOHHO O HH | | |O H O H H H | | H HH HO H | | HH O OH | | OHO H O H H HH OH | | H H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:45:09 -630.695704 7 85 iter: 2 09:46:20 -2.48 -630.736023 4 90 iter: 3 09:47:32 -2.40 -633.179644 3 114 iter: 4 09:48:44 -2.03 -630.433521 3 110 iter: 5 09:49:51 -2.58 -630.288309 5 51 iter: 6 09:50:57 -2.73 -630.252564 3 24 iter: 7 09:52:04 -2.85 -630.237003 3 31 iter: 8 09:53:11 -2.95 -630.228991 3 40 iter: 9 09:54:20 -3.06 -630.265949 3 69 iter: 10 09:55:30 -2.85 -630.268022 2 77 iter: 11 09:56:37 -2.87 -630.224378 3 51 iter: 12 09:57:43 -3.26 -630.222437 2 22 iter: 13 09:58:48 -3.34 -630.221438 2 16 iter: 14 09:59:54 -3.43 -630.219855 3 20 iter: 15 10:01:01 -3.61 -630.219677 2 32 iter: 16 10:02:07 -3.60 -630.222588 2 35 iter: 17 10:03:13 -3.39 -630.219523 3 29 iter: 18 10:04:18 -3.79 -630.219435 2 9 iter: 19 10:05:23 -3.84 -630.219246 2 10 iter: 20 10:06:28 -3.94 -630.219022 2 11 iter: 21 10:07:33 -4.04 -630.218969 3 11 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +132.426185 Potential: -264.414990 External: +0.000000 XC: -532.471334 Entropy (-ST): -2.827272 Local: +35.654805 ------------------------- Free Energy: -631.632605 Zero Kelvin: -630.218969 Fermi Level: -3.39727 Dipole Moment: [-46.56227285 -30.40394661 1.92665491] Dipole-corrected work function: 1.470617, 5.323927 Forces in eV/Ang: 0 Pt -0.00129 -0.01516 -0.82443 1 Pt 0.01548 -0.01103 -0.76375 2 Pt -0.00941 -0.00389 -0.80107 3 Pt -0.00912 -0.01142 -0.81899 4 Pt -0.00334 -0.01419 -0.79758 5 Pt 0.01127 -0.01217 -0.77194 6 Pt 0.00349 0.00791 -0.81644 7 Pt 0.00428 -0.01080 -0.76711 8 Pt -0.00559 -0.01233 -0.81104 9 Pt -0.00381 -0.01654 -0.80118 10 Pt -0.00178 -0.02813 -0.84536 11 Pt 0.00413 -0.01351 -0.77173 12 Pt -0.01907 0.01365 0.33601 13 Pt 0.01432 0.00893 0.28846 14 Pt 0.02422 -0.00157 0.34425 15 Pt 0.01967 0.01297 0.32618 16 Pt 0.00031 -0.00274 0.32080 17 Pt -0.00565 0.02236 0.27374 18 Pt -0.01167 -0.00387 0.29250 19 Pt 0.02151 0.03303 0.32257 20 Pt -0.00146 -0.01830 0.31611 21 Pt 0.01280 0.03108 0.26262 22 Pt 0.02544 -0.01364 0.30728 23 Pt -0.02445 -0.00940 0.33750 24 Pt 0.02461 -0.01874 -0.39040 25 Pt 0.05443 0.04297 -0.30654 26 Pt -0.06672 0.01514 -0.30063 27 Pt -0.00428 -0.01459 -0.37286 28 Pt 0.08370 0.03525 -0.26985 29 Pt -0.01821 0.02255 -0.37110 30 Pt 0.05345 -0.00045 -0.30294 31 Pt -0.03402 0.04342 -0.35855 32 Pt -0.02877 -0.03676 -0.38277 33 Pt -0.06607 -0.01465 -0.35174 34 Pt 0.02260 -0.02910 -0.40085 35 Pt 0.11911 0.09133 -0.19463 36 Pt -0.36105 -0.01149 -0.15779 37 Pt 0.28270 0.11365 0.57115 38 Pt -0.18122 -0.13913 0.31292 39 Pt 0.06872 0.07812 -0.06471 40 Pt 0.08469 -0.21829 0.19789 41 Pt 0.01761 0.10313 0.51078 42 Pt 0.10882 -0.06859 0.45890 43 Pt -0.16242 0.07804 0.47379 44 Pt 0.18889 0.29643 0.51586 45 Pt -0.24656 -0.19619 -0.22424 46 Pt -0.04846 0.11154 -0.06576 47 Pt -0.02820 -0.00991 0.63835 48 O 0.88032 0.75919 2.10538 49 H 0.21459 -1.60598 -2.69141 50 H 0.82943 1.24332 0.43463 51 O 0.03794 0.90111 0.51828 52 H 0.48353 2.22615 -1.09604 53 H 0.53364 0.35674 -1.53624 54 O 0.65497 0.66751 -3.95721 55 H -0.68830 -0.44720 -1.37058 56 H -2.38416 -1.06412 0.29232 57 O -4.02542 1.08501 3.07283 58 H -1.92143 0.16356 1.45895 59 O -0.56980 -0.73896 1.14113 60 H 0.21617 0.40667 0.11385 61 O -0.48384 -1.08290 3.31686 62 H 2.33613 -0.30234 2.97725 63 O 0.72106 2.32562 -0.19157 64 H 1.31166 -2.04691 -0.33147 65 O 0.78478 1.08507 -1.72288 66 H 0.85758 -1.61593 -0.02352 67 H 0.77384 -0.26471 -1.39860 68 H 2.53286 -3.26143 -2.64781 69 H -0.46650 -0.18266 -0.12132 70 H 0.21407 0.31148 0.49511 71 H -1.67874 0.44040 0.36399 72 O 0.99949 -0.22545 1.67565 73 H -0.20767 -0.31671 -1.40237 74 H -1.27605 0.13173 0.22653 75 O -0.46873 3.21861 -2.53929 76 H 0.95677 -4.14766 -3.00591 77 H -4.52933 -1.21353 -2.17008 78 O -1.65588 -3.01127 -3.74046 79 H 0.35170 -1.05441 2.56924 80 H 1.21872 2.26302 1.25934 81 O 3.30208 -0.15005 -0.08015 82 H -1.05480 -0.40542 -0.73743 83 O -1.76713 1.96532 0.75147 84 H -1.70020 -0.14571 0.51106 85 O 4.52706 3.19370 -1.19115 86 H 1.07484 1.46774 -1.65095 87 O -3.77062 -0.28959 -3.81009 88 H 1.22709 -0.55905 0.53824 89 O 1.04436 5.22620 0.85483 90 H 2.69828 -1.75405 -0.17233 91 H -0.97895 -1.36019 0.23585 92 H -0.64576 -0.79677 0.34512 93 H -0.03728 -0.35082 0.68705 94 H 0.14053 -0.38932 4.63968 95 H -0.40309 -1.20552 1.34026 96 O 2.53936 -0.25112 2.74016 97 H -1.49710 -0.69801 -0.80501 98 H -0.68776 -0.12532 -0.15871 99 O -1.13260 -4.05980 -2.66352 100 H -0.64878 0.27716 1.00028 101 H -0.14857 0.45454 0.95854 102 O -4.72948 -3.15436 1.96132 103 H -1.26805 -0.37301 -1.89286 104 H 0.66646 3.18399 -0.13134 105 O 0.44877 -0.14637 0.79361 106 H 2.44148 3.40081 4.72550 107 O -0.37975 -0.07969 -0.03726 108 H 3.48129 0.13894 -0.38770 109 O 2.14533 0.08889 0.84154 110 H -0.40177 -0.56347 -0.86912 111 O 3.11494 1.04251 2.01911 112 H -2.19744 -1.37594 0.54032 113 O -1.26342 0.37404 -0.04799 114 H 0.58461 -0.27434 0.23789 115 H 0.55805 -0.23250 -0.24106 116 H -0.13311 -0.10467 -0.61545 117 H -1.10009 0.09928 0.62618 118 H -0.86113 0.79366 2.49778 119 H 0.98306 0.31369 -0.15980 120 O -1.48032 0.09408 0.72499 121 H -0.22263 -0.59879 0.73779 122 H 1.08361 1.53582 -0.43501 123 O 0.25459 0.06714 1.38790 124 H -0.39636 0.17083 -0.20267 125 H 0.18594 -1.42782 0.01139 126 O 2.00705 0.45665 0.48719 127 H 0.07056 1.09716 0.55870 128 H -0.55844 -0.26356 -0.23792 129 O -1.70408 -0.85020 0.45409 130 H 2.74221 0.08389 -1.67959 131 O 1.01103 -0.41161 1.50636 132 H -2.31107 0.03360 -1.72679 133 O 0.57249 0.54853 0.38394 134 H 0.67571 -0.10469 -0.43173 135 O 0.62376 0.61961 1.70538 136 H 0.44428 0.41745 -0.54773 137 O -0.42171 -0.63408 -0.21831 138 H -0.50975 0.03612 -0.95325 139 H -2.21268 -0.23551 0.97078 140 H -0.78835 0.46119 -0.62026 141 H 2.30842 -0.07236 0.76899 142 H -0.92186 -0.69102 -0.58124 143 H -0.52646 0.62051 -0.40336 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9604 4.6853 21.2536 49 H 6.0206 5.1454 22.2493 50 H 5.1922 3.9992 21.1206 51 O 1.6445 7.4158 21.2630 52 H 4.6706 7.9843 21.3375 53 H 0.6311 6.3873 21.6159 54 O 1.5647 2.6421 21.4108 55 H -0.4865 5.3062 21.1855 56 H 1.2259 0.8597 20.8481 57 O 4.2365 7.1647 21.5175 58 H 2.5093 7.3315 20.7863 59 O 4.1271 3.0665 21.2444 60 H 3.1041 2.9478 21.1988 61 O 0.0054 5.6174 21.9199 62 H -0.7156 0.3019 23.0391 63 O 0.2975 0.2450 21.0213 64 H 0.6792 -0.6519 21.0707 65 O 5.7301 0.4524 21.6072 66 H 5.1646 1.2790 21.2176 67 H 1.8673 7.7860 22.2841 68 H 4.7681 6.5616 21.0238 69 H 4.2135 2.7818 22.1886 70 H 0.8733 3.2610 21.1287 71 H 6.5638 0.4168 20.9780 72 O 5.7601 5.2293 23.8042 73 H 6.0559 5.6118 24.6974 74 H 4.8759 5.5218 23.7180 75 O 1.7602 8.0578 23.6386 76 H 5.4186 7.7228 23.2735 77 H -1.2269 2.8118 23.0002 78 O 1.8609 1.6962 23.7079 79 H -0.1065 3.8385 22.7194 80 H 1.0189 0.9901 23.5822 81 O 3.3333 6.3382 23.8992 82 H 2.6970 6.1864 23.1147 83 O 4.2446 2.0344 23.5569 84 H 3.5217 1.4257 23.7333 85 O -0.3622 3.0342 23.4002 86 H -0.2407 -0.4288 24.8216 87 O -0.1602 0.3318 23.9636 88 H 1.0341 -0.8175 23.4227 89 O 5.1785 -1.1690 23.8296 90 H 5.0698 1.4841 23.6747 91 H 1.1513 7.3420 23.7805 92 H 3.8900 7.0512 23.6247 93 H 3.4262 4.9931 25.0692 94 H 1.7512 2.4307 22.3937 95 H 5.4644 -0.3963 23.2882 96 O 6.2170 6.5721 26.0608 97 H 7.2873 6.7105 26.3314 98 H 6.0805 5.8852 26.7914 99 O 0.9340 6.1286 24.9999 100 H 4.1894 8.4557 25.0213 101 H -0.2531 3.5369 26.5215 102 O 2.6453 1.2233 26.0572 103 H -0.0366 3.2974 25.0440 104 H 2.5954 0.1571 26.0236 105 O 3.6151 8.3654 25.8289 106 H 1.2149 6.7501 25.6991 107 O 3.6705 4.2583 25.6172 108 H 3.6353 1.4390 26.1422 109 O 0.4293 3.4609 25.8831 110 H 0.2477 -0.3158 26.6504 111 O 0.1794 -0.9714 25.8331 112 H -0.6449 -1.3640 25.9675 113 O 5.7625 1.1872 25.6401 114 H 5.3738 2.1068 25.5670 115 H 0.6350 5.2641 25.4928 116 H 2.8823 7.9511 25.3373 117 H 3.0155 4.2064 26.2789 118 H 1.7795 2.1563 24.4964 119 H 6.6431 1.2379 25.2851 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOHHO O HH | | |O H O H H H | | H HH HO H | | HH O OH | | O O H O H H HH OH | | H H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:12:48 -632.882351 4 104 iter: 2 10:14:03 -2.09 -680.285559 7 149 iter: 3 10:15:17 -1.47 -632.569073 12 138 iter: 4 10:16:29 -2.12 -631.285616 4 111 iter: 5 10:17:39 -2.41 -630.941643 4 83 iter: 6 10:18:47 -2.71 -630.882817 3 60 iter: 7 10:19:53 -2.80 -630.865774 3 22 iter: 8 10:21:00 -2.90 -630.851552 3 46 iter: 9 10:22:10 -3.00 -630.848069 3 70 iter: 10 10:23:18 -3.13 -630.860855 3 59 iter: 11 10:24:26 -2.97 -630.837254 3 57 iter: 12 10:25:31 -3.41 -630.835975 2 19 iter: 13 10:26:38 -3.50 -630.835604 3 33 iter: 14 10:27:44 -3.59 -630.835565 2 28 iter: 15 10:28:50 -3.65 -630.835689 2 23 iter: 16 10:29:57 -3.68 -630.843591 3 40 iter: 17 10:31:04 -3.26 -630.835644 2 43 iter: 18 10:32:09 -3.78 -630.835527 2 15 iter: 19 10:33:14 -3.99 -630.835514 3 14 iter: 20 10:34:19 -4.09 -630.835618 2 8 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +129.039610 Potential: -262.324314 External: +0.000000 XC: -531.682820 Entropy (-ST): -2.826461 Local: +35.545136 ------------------------- Free Energy: -632.248849 Zero Kelvin: -630.835618 Fermi Level: -3.43164 Dipole Moment: [-46.06147361 -30.52216664 1.89399375] Dipole-corrected work function: 1.537642, 5.325630 Forces in eV/Ang: 0 Pt -0.00110 -0.01324 -0.81760 1 Pt 0.01511 -0.00941 -0.75758 2 Pt -0.00895 -0.00241 -0.79428 3 Pt -0.00860 -0.01134 -0.81108 4 Pt -0.00317 -0.01365 -0.79135 5 Pt 0.01079 -0.01162 -0.76603 6 Pt 0.00292 0.00586 -0.81128 7 Pt 0.00448 -0.01273 -0.76101 8 Pt -0.00550 -0.01391 -0.80281 9 Pt -0.00358 -0.01618 -0.79436 10 Pt -0.00228 -0.02831 -0.83929 11 Pt 0.00425 -0.01377 -0.76566 12 Pt -0.01872 0.01974 0.34047 13 Pt 0.01457 0.01239 0.30068 14 Pt 0.02356 0.00339 0.35340 15 Pt 0.01951 0.01269 0.33171 16 Pt 0.00076 -0.00355 0.33100 17 Pt -0.00556 0.01920 0.28345 18 Pt -0.01178 -0.00803 0.30418 19 Pt 0.02051 0.02988 0.32479 20 Pt -0.00154 -0.02219 0.32493 21 Pt 0.01259 0.03210 0.27265 22 Pt 0.02632 -0.01112 0.31572 23 Pt -0.02461 -0.00769 0.34505 24 Pt 0.02611 -0.01245 -0.38641 25 Pt 0.05251 0.04444 -0.30829 26 Pt -0.06835 0.01769 -0.29773 27 Pt -0.00565 -0.01701 -0.37291 28 Pt 0.08366 0.03256 -0.26951 29 Pt -0.01730 0.02073 -0.36941 30 Pt 0.05183 -0.00496 -0.30451 31 Pt -0.03078 0.04197 -0.35341 32 Pt -0.03072 -0.03658 -0.37685 33 Pt -0.06570 -0.00896 -0.35142 34 Pt 0.02377 -0.02910 -0.39267 35 Pt 0.12176 0.09639 -0.18439 36 Pt -0.35655 0.01393 -0.18226 37 Pt 0.28298 0.11407 0.58178 38 Pt -0.18734 -0.13305 0.32985 39 Pt 0.07347 0.08236 -0.00490 40 Pt 0.08595 -0.22568 0.18188 41 Pt 0.01494 0.10569 0.53133 42 Pt 0.11256 -0.06380 0.47924 43 Pt -0.16557 0.08272 0.49178 44 Pt 0.18883 0.27660 0.46851 45 Pt -0.26518 -0.19669 -0.36589 46 Pt -0.05024 0.09619 -0.01402 47 Pt -0.01650 -0.00912 0.64402 48 O 1.16548 0.80301 1.67971 49 H 0.10798 -1.51676 -2.42850 50 H 0.28119 1.16415 0.57485 51 O -1.44520 1.11511 1.88425 52 H 0.75682 2.26265 -0.82623 53 H -0.94412 -1.10617 -0.85574 54 O 1.46188 -0.70652 -0.33893 55 H -0.90551 -0.41073 -1.90213 56 H -2.43016 -0.92868 -0.02439 57 O -3.26145 -0.03508 2.26466 58 H 0.99773 -0.00694 0.68847 59 O -0.32868 -0.51040 0.46065 60 H -0.26578 0.44966 -0.54668 61 O 1.58878 0.88928 3.18572 62 H 1.31353 -0.14650 2.23390 63 O 0.75892 1.93412 0.14748 64 H 1.25558 -1.36984 0.12875 65 O -0.21953 1.67542 -2.05373 66 H 0.72103 -2.07803 0.32349 67 H 0.55654 -0.61270 -1.67497 68 H 1.01242 -2.37779 -0.99586 69 H 0.78313 -0.43375 1.54793 70 H -1.05765 0.84199 0.04122 71 H -1.53270 0.24508 0.25517 72 O 1.93577 -0.73085 1.17335 73 H -0.33839 -0.19095 -1.19151 74 H -2.93890 0.59385 0.27281 75 O 0.88672 4.15026 -2.82853 76 H 0.47601 -2.35359 -2.13895 77 H -0.69842 0.07410 -0.10346 78 O -1.52356 -3.25584 -4.70497 79 H 0.02920 -1.29762 2.52277 80 H 0.60546 2.14680 1.54043 81 O -0.19215 -2.77340 -1.43530 82 H 0.66861 -0.00449 1.36628 83 O 1.93129 0.57835 0.76016 84 H -1.43682 -0.88461 0.74923 85 O 0.96358 2.45727 -3.05340 86 H 1.18665 1.32513 -1.92855 87 O -3.67467 -0.48639 -3.06979 88 H 0.88897 -0.22331 0.39707 89 O 0.75562 2.28735 1.81934 90 H -0.57321 0.66781 -0.73487 91 H -1.72243 -2.15714 0.61997 92 H 0.41835 1.23186 -0.71049 93 H -0.19788 1.48873 -1.73946 94 H -0.98313 0.25754 0.33644 95 H 0.06610 0.10499 -1.00473 96 O 4.79678 0.73468 2.56309 97 H -2.98003 -1.00252 -1.32749 98 H -1.23355 -0.60395 0.48446 99 O -0.06648 -1.74517 1.43615 100 H 1.49661 0.50823 0.34313 101 H -1.67648 0.63953 1.97323 102 O -0.35424 -1.77184 2.20868 103 H -1.21995 -0.27417 -1.72381 104 H 1.03013 2.68118 0.40946 105 O 0.18914 -0.01321 1.41217 106 H 0.56277 -0.02415 0.01839 107 O 1.48118 -1.68888 -0.12440 108 H -1.74155 -0.75972 0.02082 109 O 3.12405 -0.08865 -1.14495 110 H -0.72344 -0.07113 0.25039 111 O 3.88199 1.18858 1.18464 112 H -3.14181 -2.17116 0.46695 113 O -2.70989 0.29253 0.35782 114 H 0.82803 -0.27866 -0.29040 115 H 0.12633 0.90894 -0.70033 116 H -0.20431 -0.39794 -0.75669 117 H -1.36013 0.08399 2.18135 118 H -1.13405 1.60745 3.81506 119 H 2.36471 0.49034 -0.63318 120 O -1.54100 -0.01571 0.79998 121 H -0.19806 -0.62687 0.70743 122 H 1.12074 1.59760 -0.39045 123 O 0.30137 0.03592 1.39748 124 H -0.39231 0.15951 -0.19476 125 H 0.18952 -1.43444 0.01946 126 O 2.04888 0.45527 0.44848 127 H 0.05615 1.10119 0.54986 128 H -0.58221 -0.30465 -0.23324 129 O -1.72394 -0.81817 0.45216 130 H 2.72971 0.07450 -1.66903 131 O 1.00198 -0.42447 1.49853 132 H -2.33341 0.03509 -1.71859 133 O 0.57579 0.55105 0.38669 134 H 0.85985 -0.12050 -0.35320 135 O 0.40396 0.64707 1.87924 136 H 0.38769 0.52688 -0.63285 137 O -0.52423 -0.60957 -0.28574 138 H -0.49835 0.02548 -0.93738 139 H -2.22600 -0.22059 0.96062 140 H -0.73994 0.42082 -0.57730 141 H 2.31871 -0.06996 0.75966 142 H -0.92122 -0.67326 -0.51221 143 H -0.51126 0.58325 -0.32922 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9543 4.6931 21.2604 49 H 6.0349 5.1348 22.2069 50 H 5.1771 4.0377 21.1395 51 O 1.6458 7.4204 21.2595 52 H 4.6831 8.0059 21.3001 53 H 0.6522 6.4350 21.5955 54 O 1.5737 2.6458 21.4088 55 H -0.5028 5.3363 21.1711 56 H 1.2041 0.8793 20.8675 57 O 4.2381 7.1719 21.5132 58 H 2.4674 7.2988 20.8095 59 O 4.1224 3.0702 21.2414 60 H 3.1134 2.9526 21.2056 61 O -0.0007 5.6221 21.9262 62 H -0.6786 0.2367 23.0881 63 O 0.3008 0.2514 21.0160 64 H 0.6794 -0.6770 21.0481 65 O 5.7415 0.4507 21.6048 66 H 5.1399 1.2492 21.1895 67 H 1.8858 7.8232 22.2585 68 H 4.8043 6.4991 21.0404 69 H 4.1588 2.7611 22.1648 70 H 0.8956 3.2748 21.1161 71 H 6.5511 0.4426 20.9811 72 O 5.7608 5.2333 23.8102 73 H 6.0587 5.6201 24.6664 74 H 4.8750 5.5476 23.6878 75 O 1.7675 8.0668 23.6384 76 H 5.4216 7.6578 23.2560 77 H -1.2936 2.7523 22.9723 78 O 1.8592 1.6817 23.7020 79 H -0.1022 3.8478 22.7470 80 H 1.0052 1.0354 23.6139 81 O 3.3285 6.3269 23.8956 82 H 2.6992 6.1818 23.0403 83 O 4.2476 2.0363 23.5648 84 H 3.5314 1.4247 23.7412 85 O -0.3598 3.0200 23.3864 86 H -0.2544 -0.3977 24.7926 87 O -0.1704 0.3333 23.9646 88 H 1.0937 -0.8040 23.4155 89 O 5.1784 -1.1681 23.8206 90 H 5.1312 1.4575 23.6683 91 H 1.1477 7.3540 23.7724 92 H 3.8610 7.0010 23.6480 93 H 3.4126 4.9938 25.1029 94 H 1.7799 2.4409 22.4792 95 H 5.4572 -0.4244 23.3544 96 O 6.2111 6.5631 26.0725 97 H 7.3306 6.7237 26.3221 98 H 6.1006 5.8938 26.7949 99 O 0.9304 6.1156 24.9912 100 H 4.1494 8.4607 25.0221 101 H -0.2709 3.5399 26.5096 102 O 2.6503 1.2173 26.0554 103 H -0.0430 3.2839 25.0253 104 H 2.6332 0.1944 26.0528 105 O 3.6176 8.3513 25.8331 106 H 1.2243 6.8034 25.7455 107 O 3.6651 4.2728 25.6220 108 H 3.7089 1.4369 26.1732 109 O 0.4196 3.4585 25.8935 110 H 0.2153 -0.3182 26.5813 111 O 0.1808 -0.9760 25.8346 112 H -0.6695 -1.3584 25.9839 113 O 5.7674 1.2037 25.6460 114 H 5.3718 2.1136 25.5830 115 H 0.5848 5.2285 25.4878 116 H 2.9060 7.9367 25.3194 117 H 3.0410 4.2257 26.3067 118 H 1.7812 2.1865 24.4978 119 H 6.6372 1.2732 25.2758 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOHHO O HH | | |O H O H H H | | H HH O H | | HH O OH | | O HHO H H HH OH O | | H H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 10:39:39 -1156.711267 17 171 iter: 2 10:40:58 -0.83 -22991.457176 168 210 iter: 3 10:42:16 -0.16 -4471.542954 114 203 iter: 4 10:43:26 -0.42 -4172.561970 7 83 iter: 5 10:44:39 -0.43 -3540.926688 6 123 iter: 6 10:45:53 -0.47 -3381.183627 15 130 iter: 7 10:47:11 -0.47 -43613.918484 92 195 iter: 8 10:48:29 -0.04 -2527.343620 75 197 iter: 9 10:49:47 -0.69 -4743.194077 29 189 iter: 10 10:51:03 -0.48 -2340.899612 19 168 iter: 11 10:52:17 -0.69 -1856.226281 23 150 iter: 12 10:53:34 -0.73 -2899.055013 48 188 iter: 13 10:54:51 -0.54 -11491.327823 172 183 iter: 14 10:56:08 -0.20 -1002.170279 140 175 iter: 15 10:57:23 -1.00 -933.653488 21 152 iter: 16 10:58:34 -0.99 -976.619119 5 105 iter: 17 10:59:44 -0.96 -663.168170 2 83 iter: 18 11:00:59 -1.48 -673.858358 12 150 iter: 19 11:02:15 -1.45 -657.329707 31 164 iter: 20 11:03:28 -1.51 -703.021629 34 125 iter: 21 11:04:41 -1.34 -643.164204 16 126 iter: 22 11:05:54 -1.69 -637.585191 11 136 iter: 23 11:07:05 -1.83 -633.383382 9 102 iter: 24 11:08:18 -1.94 -641.148766 9 128 iter: 25 11:09:30 -1.71 -633.446263 10 106 iter: 26 11:10:42 -1.92 -632.329775 6 103 iter: 27 11:11:55 -2.04 -637.364960 5 130 iter: 28 11:13:03 -1.79 -632.831981 6 50 iter: 29 11:14:14 -1.99 -631.386189 6 103 iter: 30 11:15:27 -2.18 -630.916812 11 126 iter: 31 11:16:39 -2.36 -630.763263 5 107 iter: 32 11:17:48 -2.42 -630.722980 5 78 iter: 33 11:19:02 -2.46 -630.671281 11 128 iter: 34 11:20:13 -2.52 -630.590181 4 97 iter: 35 11:21:23 -2.59 -630.515476 4 84 iter: 36 11:22:31 -2.84 -630.498847 4 57 iter: 37 11:23:38 -2.89 -630.506254 4 40 iter: 38 11:24:48 -2.84 -630.482668 4 77 iter: 39 11:25:56 -3.02 -630.492726 2 63 iter: 40 11:27:03 -2.95 -630.479679 3 33 iter: 41 11:28:11 -3.19 -630.483151 3 58 iter: 42 11:29:20 -3.14 -630.474035 3 60 iter: 43 11:30:28 -3.42 -630.472574 3 53 iter: 44 11:31:36 -3.54 -630.473162 3 58 iter: 45 11:32:43 -3.57 -630.472526 3 44 iter: 46 11:33:48 -3.78 -630.473093 2 9 iter: 47 11:34:54 -3.71 -630.472510 3 22 iter: 48 11:35:59 -3.88 -630.472777 3 20 iter: 49 11:37:06 -3.95 -630.472956 3 24 iter: 50 11:38:12 -3.96 -630.472787 3 26 iter: 51 11:39:17 -4.10 -630.472787 2 13 ------------------------------------ Converged After 51 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +124.128186 Potential: -259.032904 External: +0.000000 XC: -529.558187 Entropy (-ST): -2.825954 Local: +35.403094 ------------------------- Free Energy: -631.885764 Zero Kelvin: -630.472787 Fermi Level: -3.52248 Dipole Moment: [-45.43414404 -30.55130358 1.81799387] Dipole-corrected work function: 1.704490, 5.340478 Forces in eV/Ang: 0 Pt -0.00124 -0.01582 -0.82437 1 Pt 0.01531 -0.01174 -0.76429 2 Pt -0.00871 -0.00536 -0.80127 3 Pt -0.00786 -0.00934 -0.81450 4 Pt -0.00265 -0.01220 -0.79925 5 Pt 0.01009 -0.01019 -0.77156 6 Pt 0.00301 0.00805 -0.81881 7 Pt 0.00412 -0.01065 -0.76707 8 Pt -0.00549 -0.01145 -0.80628 9 Pt -0.00365 -0.01761 -0.80041 10 Pt -0.00262 -0.02979 -0.84765 11 Pt 0.00407 -0.01516 -0.77127 12 Pt -0.01957 0.02060 0.33757 13 Pt 0.01509 0.01282 0.30372 14 Pt 0.02365 0.00459 0.35439 15 Pt 0.01910 0.01773 0.32768 16 Pt 0.00216 0.00005 0.33069 17 Pt -0.00549 0.02115 0.28481 18 Pt -0.01210 -0.00948 0.30874 19 Pt 0.01917 0.03089 0.32119 20 Pt -0.00010 -0.02200 0.32714 21 Pt 0.01303 0.02874 0.27421 22 Pt 0.02688 -0.01530 0.31696 23 Pt -0.02588 -0.01131 0.34653 24 Pt 0.03043 -0.00668 -0.38228 25 Pt 0.04801 0.04605 -0.30989 26 Pt -0.06913 0.02047 -0.29704 27 Pt -0.00707 -0.01605 -0.37416 28 Pt 0.08074 0.03570 -0.27637 29 Pt -0.01407 0.02393 -0.37344 30 Pt 0.04887 -0.00819 -0.31298 31 Pt -0.02481 0.04075 -0.35726 32 Pt -0.03249 -0.03617 -0.38211 33 Pt -0.06524 -0.00845 -0.35653 34 Pt 0.02423 -0.03803 -0.39124 35 Pt 0.12607 0.09456 -0.18112 36 Pt -0.35275 0.01796 -0.19800 37 Pt 0.29059 0.10028 0.56546 38 Pt -0.19858 -0.14150 0.32537 39 Pt 0.07692 0.09544 0.02926 40 Pt 0.09452 -0.22193 0.21150 41 Pt 0.00693 0.11349 0.53330 42 Pt 0.10742 -0.05008 0.49835 43 Pt -0.16076 0.09474 0.49914 44 Pt 0.18455 0.26192 0.38744 45 Pt -0.28026 -0.19558 -0.49351 46 Pt -0.03841 0.07755 0.05926 47 Pt -0.00907 -0.00910 0.66099 48 O 1.47802 0.74361 0.64830 49 H -0.19225 -1.15693 -0.64896 50 H -0.32646 0.48155 0.96706 51 O -3.37177 1.52561 3.21499 52 H 0.66212 0.84939 0.01004 53 H -0.99891 -2.27639 -0.06973 54 O 1.33772 -1.09466 1.37740 55 H -0.62607 -0.29946 -1.15221 56 H -1.77973 -0.86328 0.12014 57 O -1.31123 -0.75413 0.82857 58 H 2.36418 -0.63795 -0.78113 59 O 0.08685 -0.25107 0.03819 60 H -0.67447 0.44225 -1.02099 61 O 2.22609 1.54872 2.24283 62 H -0.27712 -0.06181 1.73251 63 O 0.76978 0.73275 0.51759 64 H 0.88180 0.09857 0.43947 65 O -1.36279 1.90971 -1.93681 66 H 1.30745 -1.88282 1.13379 67 H -0.03719 -0.50308 -1.79138 68 H 0.07815 -0.13762 0.51633 69 H 0.99331 -0.76703 1.80794 70 H -0.85041 0.95067 -0.18793 71 H -0.58046 -0.03507 -0.07918 72 O 0.94338 -0.99837 -0.04797 73 H -0.20471 0.21142 0.22162 74 H -2.13086 0.49386 -0.25560 75 O 1.44454 3.51611 -2.71937 76 H -0.31838 -0.03447 -0.20463 77 H 2.41207 0.86001 1.39696 78 O -1.32002 -1.62087 -3.02284 79 H -0.16252 -1.24757 1.50877 80 H 0.15702 1.23722 1.43180 81 O -3.21680 -5.62915 -1.85376 82 H 1.41611 0.17625 2.02396 83 O 3.60202 -0.27908 0.56473 84 H -1.04656 -1.14001 0.79220 85 O -1.39259 1.40971 -3.74931 86 H 0.83303 0.74707 -1.40479 87 O -3.11567 -0.22061 -1.62041 88 H 0.80523 0.17461 0.22845 89 O 0.25772 -2.97782 2.53627 90 H -2.45202 1.72359 -0.93760 91 H -1.73080 -1.97247 0.71856 92 H 2.31839 4.48483 -2.22345 93 H -0.44564 2.70775 -2.38159 94 H -1.95042 0.23920 -0.59727 95 H 1.01128 2.91864 -1.94167 96 O 5.81628 1.60507 1.94802 97 H -3.65451 -1.08475 -1.08675 98 H -0.82770 -1.00967 1.08794 99 O 0.33225 -0.30901 3.45468 100 H 1.40413 0.65007 -0.24730 101 H -2.67121 0.66887 2.05859 102 O 1.80719 -0.16132 2.39063 103 H -0.71725 0.02335 -0.45016 104 H 1.40416 0.97417 0.35512 105 O -0.14051 0.06590 1.80374 106 H -0.60508 -2.51581 -1.89352 107 O 2.15732 -2.92475 0.34205 108 H -3.87232 -1.02259 0.11752 109 O 2.89961 -0.32181 -2.84080 110 H -0.46514 0.85132 1.39296 111 O 2.50754 -0.24854 0.24557 112 H -2.65414 -1.62963 0.13206 113 O -2.75822 0.03916 0.25144 114 H 0.71894 -0.02574 -0.62032 115 H 0.96877 1.76731 -0.97685 116 H -0.73907 -0.59548 -0.51182 117 H -1.69975 0.18821 2.60633 118 H -0.85941 0.97066 2.18327 119 H 2.35491 0.18220 -0.54796 120 O -1.58620 -0.11028 0.84940 121 H -0.18420 -0.63050 0.69359 122 H 1.15023 1.64406 -0.35533 123 O 0.34404 0.00514 1.41968 124 H -0.38529 0.14808 -0.18500 125 H 0.18819 -1.42337 0.01858 126 O 2.11059 0.43969 0.41180 127 H 0.04344 1.11344 0.54740 128 H -0.61194 -0.35216 -0.22178 129 O -1.74345 -0.79515 0.46990 130 H 2.71704 0.06487 -1.65878 131 O 0.98988 -0.44576 1.49536 132 H -2.35503 0.04012 -1.70717 133 O 0.58544 0.54576 0.39135 134 H 1.03094 -0.14058 -0.28538 135 O 0.21969 0.68541 2.03121 136 H 0.33570 0.61045 -0.71097 137 O -0.62156 -0.58129 -0.34922 138 H -0.48822 0.01767 -0.91954 139 H -2.23800 -0.21108 0.96063 140 H -0.70437 0.39373 -0.55891 141 H 2.32784 -0.06892 0.75824 142 H -0.93423 -0.64270 -0.43334 143 H -0.49053 0.54236 -0.26067 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9491 4.7011 21.2675 49 H 6.0475 5.1135 22.1582 50 H 5.1593 4.0804 21.1666 51 O 1.6451 7.4259 21.2579 52 H 4.7019 8.0354 21.2626 53 H 0.6638 6.4604 21.5740 54 O 1.5834 2.6488 21.4077 55 H -0.5246 5.3633 21.1452 56 H 1.1659 0.8905 20.8870 57 O 4.2388 7.1786 21.5094 58 H 2.4489 7.2606 20.8242 59 O 4.1178 3.0737 21.2384 60 H 3.1163 2.9617 21.2019 61 O -0.0053 5.6276 21.9338 62 H -0.6445 0.1718 23.1523 63 O 0.3046 0.2581 21.0111 64 H 0.6882 -0.7008 21.0293 65 O 5.7519 0.4501 21.6013 66 H 5.1283 1.2020 21.1718 67 H 1.9040 7.8552 22.2154 68 H 4.8412 6.4362 21.0609 69 H 4.1146 2.7335 22.1579 70 H 0.9098 3.2976 21.1012 71 H 6.5334 0.4679 20.9826 72 O 5.7621 5.2367 23.8161 73 H 6.0599 5.6304 24.6371 74 H 4.8542 5.5780 23.6550 75 O 1.7757 8.0778 23.6365 76 H 5.4218 7.5935 23.2360 77 H -1.3361 2.7019 22.9573 78 O 1.8568 1.6663 23.6944 79 H -0.0991 3.8453 22.7878 80 H 0.9934 1.0920 23.6581 81 O 3.3219 6.3124 23.8908 82 H 2.7150 6.1790 22.9855 83 O 4.2528 2.0381 23.5728 84 H 3.5313 1.4129 23.7559 85 O -0.3581 3.0068 23.3705 86 H -0.2597 -0.3599 24.7498 87 O -0.1823 0.3347 23.9646 88 H 1.1604 -0.7889 23.4098 89 O 5.1784 -1.1690 23.8132 90 H 5.1688 1.4477 23.6524 91 H 1.1280 7.3471 23.7704 92 H 3.8547 6.9941 23.6492 93 H 3.3952 5.0204 25.1128 94 H 1.7899 2.4534 22.5571 95 H 5.4599 -0.4242 23.4006 96 O 6.2088 6.5551 26.0851 97 H 7.3389 6.7264 26.3018 98 H 6.1129 5.8927 26.8080 99 O 0.9271 6.1026 24.9846 100 H 4.1235 8.4719 25.0199 101 H -0.3136 3.5493 26.5166 102 O 2.6563 1.2113 26.0550 103 H -0.0558 3.2708 25.0018 104 H 2.6842 0.2406 26.0843 105 O 3.6201 8.3374 25.8383 106 H 1.2280 6.8320 25.7725 107 O 3.6611 4.2853 25.6269 108 H 3.7450 1.4252 26.2043 109 O 0.4118 3.4560 25.9020 110 H 0.1791 -0.3123 26.5256 111 O 0.1836 -0.9806 25.8362 112 H -0.7188 -1.3682 26.0007 113 O 5.7707 1.2201 25.6519 114 H 5.3770 2.1202 25.5922 115 H 0.5447 5.2103 25.4728 116 H 2.9226 7.9168 25.2961 117 H 3.0503 4.2466 26.3582 118 H 1.7749 2.2256 24.5193 119 H 6.6540 1.3099 25.2608 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOHHO O HH | | |O H O H H H | | |H HH O H | | HH O OH | | H O HH OH H H OH O | | H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 11:44:31 -635.927906 10 102 iter: 2 11:45:47 -1.86 -770.799494 3 157 iter: 3 11:47:01 -1.30 -653.042572 10 147 iter: 4 11:48:15 -1.68 -631.131480 9 134 iter: 5 11:49:26 -2.22 -630.546900 3 105 iter: 6 11:50:38 -2.36 -630.236612 4 98 iter: 7 11:51:49 -2.60 -630.532471 6 103 iter: 8 11:52:59 -2.37 -630.066902 4 80 iter: 9 11:54:09 -2.71 -630.019477 4 78 iter: 10 11:55:18 -2.92 -630.003952 3 74 iter: 11 11:56:25 -3.12 -630.001197 3 45 iter: 12 11:57:32 -3.19 -629.999016 3 35 iter: 13 11:58:40 -3.29 -630.007398 3 57 iter: 14 11:59:48 -3.12 -629.999896 2 55 iter: 15 12:00:55 -3.29 -629.996643 3 36 iter: 16 12:02:02 -3.57 -629.996269 3 33 iter: 17 12:03:08 -3.63 -629.996630 3 24 iter: 18 12:04:13 -3.65 -629.996167 3 13 iter: 19 12:05:18 -3.74 -629.995858 2 9 iter: 20 12:06:25 -3.81 -629.996756 2 34 iter: 21 12:07:30 -3.61 -629.995663 2 22 iter: 22 12:08:35 -3.99 -629.995025 2 10 iter: 23 12:09:40 -4.10 -629.994977 2 10 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +112.753676 Potential: -250.223096 External: +0.000000 XC: -526.200771 Entropy (-ST): -2.825307 Local: +35.087868 ------------------------- Free Energy: -631.407631 Zero Kelvin: -629.994977 Fermi Level: -3.61670 Dipole Moment: [-44.84203913 -30.26370087 1.73089023] Dipole-corrected work function: 1.885807, 5.347587 Forces in eV/Ang: 0 Pt -0.00129 -0.01751 -0.81954 1 Pt 0.01555 -0.01314 -0.75774 2 Pt -0.00865 -0.00758 -0.79489 3 Pt -0.00737 -0.01022 -0.80620 4 Pt -0.00198 -0.01398 -0.79499 5 Pt 0.00957 -0.01151 -0.76535 6 Pt 0.00308 0.00953 -0.81427 7 Pt 0.00388 -0.00922 -0.76091 8 Pt -0.00525 -0.00985 -0.79778 9 Pt -0.00389 -0.01607 -0.79345 10 Pt -0.00271 -0.02843 -0.84277 11 Pt 0.00367 -0.01369 -0.76458 12 Pt -0.02043 0.02048 0.34099 13 Pt 0.01524 0.01328 0.31136 14 Pt 0.02386 0.00501 0.36096 15 Pt 0.01886 0.01783 0.32903 16 Pt 0.00411 -0.00108 0.33392 17 Pt -0.00584 0.01942 0.28870 18 Pt -0.01180 -0.01001 0.31750 19 Pt 0.01776 0.03299 0.32270 20 Pt 0.00174 -0.01985 0.33217 21 Pt 0.01341 0.03071 0.27898 22 Pt 0.02730 -0.01526 0.32145 23 Pt -0.02734 -0.01019 0.35456 24 Pt 0.03390 -0.00515 -0.37824 25 Pt 0.04657 0.04384 -0.30700 26 Pt -0.07157 0.02002 -0.29224 27 Pt -0.00753 -0.01699 -0.37338 28 Pt 0.07743 0.03459 -0.28012 29 Pt -0.01152 0.02423 -0.37405 30 Pt 0.04670 -0.00510 -0.31358 31 Pt -0.02053 0.04418 -0.35638 32 Pt -0.03218 -0.03202 -0.38317 33 Pt -0.06453 -0.00535 -0.35904 34 Pt 0.02285 -0.04246 -0.38725 35 Pt 0.13175 0.09451 -0.17599 36 Pt -0.35389 0.02222 -0.21505 37 Pt 0.30303 0.08766 0.52719 38 Pt -0.20370 -0.15149 0.28821 39 Pt 0.07862 0.11342 0.07431 40 Pt 0.10158 -0.21045 0.25639 41 Pt 0.00275 0.11678 0.52214 42 Pt 0.10001 -0.03869 0.53602 43 Pt -0.15808 0.10279 0.49910 44 Pt 0.18116 0.24121 0.28534 45 Pt -0.28335 -0.19319 -0.59462 46 Pt -0.03036 0.06123 0.13646 47 Pt -0.00223 -0.00993 0.67304 48 O 1.58463 0.31962 -1.20959 49 H -0.36086 -0.20121 0.60953 50 H -0.71524 0.17565 1.35164 51 O -4.23651 1.79460 3.48599 52 H 0.47214 -0.46197 -0.28259 53 H -0.94002 -2.64890 0.83283 54 O 0.53479 -0.69582 1.83743 55 H -0.38474 -0.13673 -0.28735 56 H -1.94598 -0.67438 0.52883 57 O 0.29152 -0.78996 -0.11208 58 H 2.80778 -0.77615 -1.73704 59 O 0.49147 -0.22030 0.33555 60 H -1.03737 0.40986 -1.05685 61 O 1.91505 1.51280 0.90361 62 H -1.03964 -0.34236 -2.02666 63 O 0.41118 -0.55351 0.83404 64 H 0.53573 1.18090 0.30729 65 O -2.24618 1.73349 -1.42030 66 H 1.51487 -1.62985 1.30193 67 H -0.54609 -0.68561 -0.60642 68 H -0.20612 1.08189 1.01776 69 H 0.59566 -0.91453 1.43682 70 H 0.00482 0.40743 -0.06186 71 H 0.56893 -0.04862 -0.55275 72 O -1.06603 -0.99948 -1.65827 73 H 0.01700 0.80183 1.98135 74 H 0.12156 -0.27081 0.03848 75 O 1.25160 1.44983 -2.25462 76 H -0.69993 2.22492 1.16902 77 H 2.69600 1.45142 1.65531 78 O -1.01677 0.74341 -0.70891 79 H -0.23069 -0.93698 0.65305 80 H -0.34021 0.72528 0.04785 81 O -3.14012 -5.37786 -2.69424 82 H 1.73004 0.19488 3.29946 83 O 3.53264 -1.01998 0.26982 84 H -0.30335 -0.80427 0.45592 85 O -2.31511 0.51936 -3.25216 86 H 0.56007 0.20201 -0.22258 87 O -2.01442 0.82655 0.65243 88 H -0.55894 0.78882 -0.01364 89 O -0.12059 -6.17293 2.76354 90 H -3.79236 1.98968 -0.76055 91 H -0.80804 -0.76493 0.52448 92 H 2.21701 4.38505 -2.02095 93 H -0.46402 2.03976 -1.60120 94 H -2.00412 -0.09533 -1.17586 95 H 1.81490 4.24057 -3.76587 96 O 5.93529 1.88648 1.49711 97 H -3.95447 -1.13153 -0.61126 98 H -0.43113 -1.15899 1.32936 99 O 0.38098 0.28388 3.83296 100 H 1.39281 0.66337 -0.39465 101 H -1.45207 0.43462 1.14874 102 O 2.63059 1.80111 2.40238 103 H -0.02712 0.28023 0.46932 104 H -0.10191 -1.21785 -0.34527 105 O -0.52553 -0.14586 1.53818 106 H -1.07105 -3.20215 -2.02739 107 O 0.96345 -2.51286 0.86948 108 H -4.81353 -0.94599 -0.65877 109 O 1.01688 -0.38987 -3.03422 110 H 0.73112 1.74597 2.48874 111 O 0.21466 -2.17214 -0.33718 112 H 0.28160 -0.48827 -0.11695 113 O -1.46804 -0.26257 -0.41862 114 H 0.38462 0.36068 -0.68781 115 H 1.79852 2.20514 -1.21531 116 H -1.12731 -0.64975 0.34734 117 H -0.85927 0.29333 0.47337 118 H -0.34212 -0.62520 -0.15124 119 H 1.50641 0.07950 -0.07466 120 O -1.60793 -0.16552 0.87939 121 H -0.18888 -0.61619 0.68870 122 H 1.16737 1.66664 -0.34215 123 O 0.38547 -0.02966 1.41012 124 H -0.38443 0.13119 -0.18123 125 H 0.18915 -1.39808 0.01135 126 O 2.15775 0.43165 0.35831 127 H 0.03323 1.12860 0.54084 128 H -0.63568 -0.38937 -0.21939 129 O -1.72886 -0.80090 0.49072 130 H 2.69647 0.06414 -1.65509 131 O 0.97687 -0.44229 1.45873 132 H -2.36987 0.04501 -1.69455 133 O 0.58189 0.50428 0.39751 134 H 1.17177 -0.15628 -0.24306 135 O 0.07953 0.73606 2.17765 136 H 0.29976 0.66886 -0.78971 137 O -0.70631 -0.55371 -0.42002 138 H -0.47218 0.00436 -0.90891 139 H -2.24192 -0.20189 0.95666 140 H -0.68020 0.38028 -0.56093 141 H 2.33193 -0.07658 0.75500 142 H -0.96441 -0.61396 -0.35610 143 H -0.46373 0.51332 -0.19941 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9450 4.7093 21.2738 49 H 6.0570 5.0905 22.1151 50 H 5.1355 4.1243 21.2056 51 O 1.6418 7.4324 21.2584 52 H 4.7256 8.0603 21.2220 53 H 0.6669 6.4605 21.5599 54 O 1.5933 2.6513 21.4075 55 H -0.5493 5.3887 21.1161 56 H 1.1102 0.8953 20.9107 57 O 4.2398 7.1848 21.5055 58 H 2.4578 7.2154 20.8216 59 O 4.1136 3.0770 21.2356 60 H 3.1100 2.9746 21.1875 61 O -0.0087 5.6340 21.9418 62 H -0.6201 0.1045 23.1957 63 O 0.3087 0.2644 21.0066 64 H 0.7026 -0.7130 21.0128 65 O 5.7610 0.4505 21.5969 66 H 5.1318 1.1398 21.1660 67 H 1.9174 7.8805 22.1664 68 H 4.8762 6.3844 21.0902 69 H 4.0771 2.6976 22.1639 70 H 0.9245 3.3241 21.0851 71 H 6.5217 0.4925 20.9781 72 O 5.7627 5.2395 23.8209 73 H 6.0618 5.6483 24.6263 74 H 4.8352 5.6055 23.6221 75 O 1.7845 8.0895 23.6333 76 H 5.4159 7.5511 23.2267 77 H -1.3519 2.6660 22.9576 78 O 1.8539 1.6516 23.6863 79 H -0.0977 3.8339 22.8338 80 H 0.9791 1.1550 23.7015 81 O 3.3135 6.2949 23.8844 82 H 2.7477 6.1782 22.9619 83 O 4.2600 2.0393 23.5808 84 H 3.5288 1.3936 23.7741 85 O -0.3579 2.9941 23.3528 86 H -0.2591 -0.3204 24.7046 87 O -0.1953 0.3366 23.9650 88 H 1.2217 -0.7664 23.4033 89 O 5.1785 -1.1736 23.8075 90 H 5.1705 1.4571 23.6287 91 H 1.1014 7.3332 23.7728 92 H 3.8701 7.0291 23.6304 93 H 3.3741 5.0663 25.1066 94 H 1.7813 2.4649 22.6223 95 H 5.4805 -0.3836 23.4098 96 O 6.2101 6.5484 26.0985 97 H 7.3099 6.7185 26.2752 98 H 6.1215 5.8808 26.8330 99 O 0.9240 6.0898 24.9804 100 H 4.1117 8.4894 25.0132 101 H -0.3691 3.5629 26.5339 102 O 2.6638 1.2065 26.0561 103 H -0.0683 3.2607 24.9823 104 H 2.7342 0.2748 26.1115 105 O 3.6222 8.3235 25.8443 106 H 1.2221 6.8300 25.7793 107 O 3.6577 4.2962 25.6322 108 H 3.7354 1.4047 26.2280 109 O 0.4047 3.4533 25.9086 110 H 0.1509 -0.2898 26.4935 111 O 0.1866 -0.9866 25.8375 112 H -0.7643 -1.3825 26.0155 113 O 5.7731 1.2361 25.6575 114 H 5.3863 2.1303 25.5940 115 H 0.5227 5.2134 25.4457 116 H 2.9288 7.8911 25.2756 117 H 3.0518 4.2702 26.4129 118 H 1.7660 2.2585 24.5384 119 H 6.6856 1.3470 25.2445 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOHHO O HH | | |O H O H H H | | |H H O H | | HH O OH | | H OH HH OH H H OHO | | H H O O H | | HO| H O H H | | | Pt HOPt Pt | |O Ht | PPt Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:14:56 -640.946152 10 116 iter: 2 12:16:12 -1.74 -874.986079 8 166 iter: 3 12:17:27 -1.11 -684.801348 11 151 iter: 4 12:18:41 -1.52 -636.047421 14 143 iter: 5 12:19:54 -1.93 -630.603395 6 123 iter: 6 12:21:05 -2.40 -630.388656 4 89 iter: 7 12:22:16 -2.63 -630.290070 7 101 iter: 8 12:23:25 -2.59 -630.166608 4 71 iter: 9 12:24:36 -2.83 -630.160214 4 93 iter: 10 12:25:43 -2.83 -630.141972 3 43 iter: 11 12:26:52 -2.90 -630.124286 3 66 iter: 12 12:28:00 -3.11 -630.130733 3 55 iter: 13 12:29:05 -3.06 -630.120255 3 24 iter: 14 12:30:12 -3.27 -630.120222 3 30 iter: 15 12:31:18 -3.33 -630.117560 2 31 iter: 16 12:32:24 -3.58 -630.118068 3 20 iter: 17 12:33:30 -3.53 -630.117378 3 31 iter: 18 12:34:35 -3.76 -630.117446 2 13 iter: 19 12:35:41 -3.80 -630.117005 3 16 iter: 20 12:36:46 -3.83 -630.116974 2 15 iter: 21 12:37:51 -3.88 -630.116495 2 14 iter: 22 12:38:56 -4.09 -630.116296 2 11 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +99.306009 Potential: -240.428061 External: +0.000000 XC: -522.432950 Entropy (-ST): -2.825744 Local: +34.851577 ------------------------- Free Energy: -631.529168 Zero Kelvin: -630.116296 Fermi Level: -3.70082 Dipole Moment: [-44.36658208 -29.48403873 1.65897233] Dipole-corrected work function: 2.041847, 5.359791 Forces in eV/Ang: 0 Pt -0.00131 -0.01759 -0.82315 1 Pt 0.01573 -0.01274 -0.75942 2 Pt -0.00867 -0.00810 -0.79690 3 Pt -0.00731 -0.01063 -0.80713 4 Pt -0.00133 -0.01515 -0.79884 5 Pt 0.00956 -0.01239 -0.76709 6 Pt 0.00314 0.00968 -0.81781 7 Pt 0.00395 -0.00858 -0.76332 8 Pt -0.00519 -0.00919 -0.79862 9 Pt -0.00406 -0.01486 -0.79493 10 Pt -0.00247 -0.02723 -0.84668 11 Pt 0.00285 -0.01235 -0.76634 12 Pt -0.02187 0.02137 0.34184 13 Pt 0.01530 0.01523 0.31534 14 Pt 0.02458 0.00662 0.36380 15 Pt 0.01871 0.01643 0.32761 16 Pt 0.00573 -0.00420 0.33320 17 Pt -0.00619 0.01794 0.28739 18 Pt -0.01139 -0.01298 0.32175 19 Pt 0.01720 0.03204 0.32205 20 Pt 0.00337 -0.01978 0.33284 21 Pt 0.01413 0.03279 0.27797 22 Pt 0.02704 -0.01587 0.32038 23 Pt -0.02852 -0.00951 0.35991 24 Pt 0.03581 -0.00359 -0.37567 25 Pt 0.04723 0.04349 -0.30185 26 Pt -0.07436 0.02053 -0.28530 27 Pt -0.00881 -0.01980 -0.37017 28 Pt 0.07445 0.03044 -0.28081 29 Pt -0.00965 0.02238 -0.37257 30 Pt 0.04654 -0.00299 -0.31076 31 Pt -0.01807 0.04648 -0.35393 32 Pt -0.03135 -0.03173 -0.38163 33 Pt -0.06494 -0.00135 -0.35952 34 Pt 0.02121 -0.04503 -0.38224 35 Pt 0.13740 0.09593 -0.17112 36 Pt -0.35828 0.02643 -0.23975 37 Pt 0.31450 0.08095 0.50506 38 Pt -0.20438 -0.16066 0.26028 39 Pt 0.07781 0.12636 0.11534 40 Pt 0.10929 -0.19250 0.33314 41 Pt -0.00210 0.11739 0.52381 42 Pt 0.08985 -0.03408 0.56505 43 Pt -0.15218 0.10838 0.50559 44 Pt 0.17353 0.21240 0.21560 45 Pt -0.27288 -0.18628 -0.61038 46 Pt -0.02734 0.05086 0.18945 47 Pt 0.00075 -0.00827 0.67781 48 O 1.33189 -0.61648 -3.84561 49 H -0.10475 1.28329 3.02288 50 H -0.43771 -0.13079 0.60036 51 O -3.21205 1.44837 2.25082 52 H -0.15120 -1.30357 -0.25255 53 H -0.95302 -2.63348 1.29940 54 O -0.44034 -0.10220 1.80937 55 H -0.06782 0.20094 0.30047 56 H -0.85541 -0.01442 0.76678 57 O 1.34213 -0.60049 -0.57807 58 H 1.86414 -0.47814 -1.09753 59 O 0.65175 -0.46880 1.14831 60 H -1.27428 0.41617 -0.68102 61 O 1.34093 1.28754 -0.30454 62 H -1.69839 -1.27162 -3.65280 63 O -0.59716 -1.80534 1.15491 64 H 0.11662 1.69329 -0.04280 65 O -2.32784 1.04300 -0.72545 66 H 0.72996 -0.77443 0.95473 67 H -0.60613 -0.79522 -0.27103 68 H -1.48311 2.16521 0.52128 69 H 1.68761 -0.37436 0.73341 70 H 0.89380 -0.27630 0.38297 71 H 1.16495 0.11207 -0.90428 72 O -2.27847 -0.77941 -2.40523 73 H -0.04808 1.15209 2.32085 74 H 1.42771 -0.94831 1.14510 75 O 0.87086 -0.47842 -1.72943 76 H -0.62905 2.68200 1.48046 77 H 3.28383 1.93822 1.58030 78 O -0.49773 2.57690 0.68943 79 H -0.18309 -0.32987 0.76044 80 H -0.69586 -0.27763 0.07698 81 O -0.43842 -2.21908 -3.71817 82 H 2.23867 0.09828 3.47094 83 O 2.59523 -1.54148 -0.01309 84 H 0.52097 -0.06650 -0.18623 85 O -2.62964 -0.50031 -2.18506 86 H 0.42335 -0.80407 0.16043 87 O -0.93077 2.70430 1.81319 88 H -0.50045 1.16280 -0.17882 89 O 0.67421 -4.47191 1.50739 90 H -3.60468 1.91496 -0.09213 91 H 0.84156 0.39882 0.22287 92 H -0.15423 1.21998 -0.36853 93 H -0.48231 0.64777 -0.49158 94 H -1.81492 -0.47377 -2.01700 95 H 1.52364 1.50064 -2.64165 96 O 5.49149 1.56087 1.36261 97 H -2.95110 -1.12724 -0.59735 98 H -0.15565 -0.97639 0.64238 99 O 0.43844 0.75111 3.51033 100 H 1.39550 0.51601 -0.01274 101 H 1.08621 0.10175 0.15134 102 O 2.46579 3.45676 2.26959 103 H 0.58881 0.39918 0.69649 104 H 0.31536 -3.22343 -0.42348 105 O -0.89675 -0.30840 0.59902 106 H -1.01403 -3.34080 -2.09648 107 O -0.60294 -1.06155 0.86896 108 H -4.51796 -0.54594 -1.09170 109 O -1.18302 -0.36656 -2.54319 110 H 0.87061 1.52824 1.87085 111 O -1.20201 -2.84292 -0.03396 112 H 2.18993 0.41200 -0.17195 113 O 0.17152 -0.42055 -1.26167 114 H -0.09287 0.68625 -0.66852 115 H 1.25703 1.95248 -0.86027 116 H -0.89117 -0.43122 1.14373 117 H 0.16004 0.21413 0.01141 118 H 0.22632 -1.63224 -1.81963 119 H -0.39748 0.12342 0.31754 120 O -1.60290 -0.17992 0.90628 121 H -0.20735 -0.58318 0.69697 122 H 1.17284 1.65391 -0.34894 123 O 0.40492 -0.05208 1.43143 124 H -0.38175 0.12015 -0.17589 125 H 0.18595 -1.36697 0.00572 126 O 2.20497 0.41231 0.33519 127 H 0.02402 1.13726 0.53409 128 H -0.65382 -0.41371 -0.21428 129 O -1.71120 -0.81787 0.54149 130 H 2.67656 0.06362 -1.65116 131 O 0.97895 -0.43953 1.46161 132 H -2.38044 0.05401 -1.68175 133 O 0.57791 0.47276 0.41601 134 H 1.25591 -0.16698 -0.22221 135 O 0.00491 0.79807 2.28792 136 H 0.28334 0.69204 -0.86127 137 O -0.76523 -0.53528 -0.45323 138 H -0.46150 -0.00199 -0.90424 139 H -2.24088 -0.20163 0.95960 140 H -0.66728 0.37616 -0.57927 141 H 2.32985 -0.08221 0.75736 142 H -0.99993 -0.58265 -0.30292 143 H -0.43871 0.50036 -0.16844 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9417 4.7171 21.2776 49 H 6.0658 5.0802 22.1006 50 H 5.1080 4.1668 21.2493 51 O 1.6367 7.4398 21.2602 52 H 4.7480 8.0727 21.1789 53 H 0.6612 6.4356 21.5578 54 O 1.6029 2.6538 21.4085 55 H -0.5741 5.4160 21.0896 56 H 1.0471 0.9000 20.9408 57 O 4.2416 7.1906 21.5012 58 H 2.4847 7.1663 20.8079 59 O 4.1098 3.0801 21.2335 60 H 3.0918 2.9915 21.1661 61 O -0.0112 5.6411 21.9495 62 H -0.6118 0.0258 23.2034 63 O 0.3123 0.2696 21.0029 64 H 0.7183 -0.7087 20.9955 65 O 5.7686 0.4516 21.5920 66 H 5.1425 1.0710 21.1688 67 H 1.9252 7.8981 22.1147 68 H 4.8971 6.3538 21.1237 69 H 4.0563 2.6585 22.1764 70 H 0.9479 3.3478 21.0722 71 H 6.5217 0.5182 20.9645 72 O 5.7619 5.2418 23.8241 73 H 6.0635 5.6772 24.6372 74 H 4.8304 5.6239 23.5998 75 O 1.7938 8.1009 23.6290 76 H 5.4044 7.5348 23.2309 77 H -1.3360 2.6490 22.9723 78 O 1.8507 1.6385 23.6787 79 H -0.0978 3.8197 22.8859 80 H 0.9586 1.2149 23.7447 81 O 3.3049 6.2762 23.8759 82 H 2.8017 6.1785 22.9710 83 O 4.2687 2.0395 23.5888 84 H 3.5317 1.3741 23.7897 85 O -0.3592 2.9812 23.3339 86 H -0.2541 -0.2889 24.6609 87 O -0.2087 0.3401 23.9664 88 H 1.2779 -0.7329 23.3946 89 O 5.1789 -1.1808 23.8027 90 H 5.1381 1.4847 23.6038 91 H 1.0833 7.3233 23.7767 92 H 3.8842 7.0756 23.6077 93 H 3.3490 5.1179 25.0953 94 H 1.7559 2.4720 22.6671 95 H 5.5156 -0.3289 23.3931 96 O 6.2147 6.5427 26.1125 97 H 7.2535 6.7000 26.2426 98 H 6.1288 5.8597 26.8632 99 O 0.9213 6.0777 24.9783 100 H 4.1137 8.5118 25.0059 101 H -0.4134 3.5774 26.5518 102 O 2.6728 1.2038 26.0584 103 H -0.0747 3.2546 24.9690 104 H 2.7870 0.2780 26.1338 105 O 3.6238 8.3097 25.8506 106 H 1.2069 6.7964 25.7654 107 O 3.6540 4.3063 25.6379 108 H 3.6832 1.3794 26.2405 109 O 0.3970 3.4505 25.9136 110 H 0.1315 -0.2528 26.4789 111 O 0.1888 -0.9941 25.8387 112 H -0.7882 -1.3925 26.0279 113 O 5.7756 1.2517 25.6622 114 H 5.3949 2.1469 25.5889 115 H 0.5132 5.2352 25.4100 116 H 2.9268 7.8617 25.2657 117 H 3.0552 4.2957 26.4666 118 H 1.7596 2.2756 24.5394 119 H 6.7133 1.3851 25.2308 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOH O O HH | | |O H O H H | | |H HH O H H | | HH O OH | | H OH HH OH H H OHO | | H H H O O H | | H O H O H | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 12:44:12 -635.997557 7 110 iter: 2 12:45:28 -1.92 -738.541348 13 161 iter: 3 12:46:43 -1.39 -637.881324 12 151 iter: 4 12:47:56 -1.90 -630.969578 6 120 iter: 5 12:49:07 -2.46 -630.782531 5 95 iter: 6 12:50:15 -2.56 -630.856608 4 57 iter: 7 12:51:26 -2.45 -630.752929 3 95 iter: 8 12:52:36 -2.57 -630.579061 3 84 iter: 9 12:53:42 -2.88 -630.566203 3 25 iter: 10 12:54:49 -3.01 -630.562856 3 36 iter: 11 12:55:55 -3.12 -630.557402 3 34 iter: 12 12:57:02 -3.26 -630.554111 3 27 iter: 13 12:58:07 -3.42 -630.553196 3 20 iter: 14 12:59:13 -3.51 -630.551983 3 19 iter: 15 13:00:18 -3.69 -630.551691 3 18 iter: 16 13:01:24 -3.78 -630.553109 2 23 iter: 17 13:02:30 -3.54 -630.552060 3 29 iter: 18 13:03:36 -3.72 -630.551727 3 17 iter: 19 13:04:41 -3.98 -630.551914 2 9 iter: 20 13:05:46 -3.98 -630.551737 3 13 iter: 21 13:06:51 -4.22 -630.551764 2 11 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +91.719378 Potential: -235.095234 External: +0.000000 XC: -520.509549 Entropy (-ST): -2.826163 Local: +34.746723 ------------------------- Free Energy: -631.964845 Zero Kelvin: -630.551764 Fermi Level: -3.74238 Dipole Moment: [-44.02569688 -27.90022006 1.6203544 ] Dipole-corrected work function: 2.122025, 5.362734 Forces in eV/Ang: 0 Pt -0.00128 -0.01896 -0.82008 1 Pt 0.01586 -0.01332 -0.75427 2 Pt -0.00879 -0.00925 -0.79252 3 Pt -0.00741 -0.01002 -0.80263 4 Pt -0.00104 -0.01503 -0.79564 5 Pt 0.00990 -0.01243 -0.76240 6 Pt 0.00352 0.00985 -0.81352 7 Pt 0.00398 -0.00783 -0.75895 8 Pt -0.00529 -0.00828 -0.79370 9 Pt -0.00405 -0.01594 -0.78959 10 Pt -0.00218 -0.02792 -0.84363 11 Pt 0.00190 -0.01298 -0.76127 12 Pt -0.02341 0.02182 0.33459 13 Pt 0.01518 0.01667 0.30909 14 Pt 0.02550 0.00768 0.35626 15 Pt 0.01834 0.01854 0.31847 16 Pt 0.00690 -0.00441 0.32402 17 Pt -0.00634 0.02043 0.27587 18 Pt -0.01096 -0.01508 0.31578 19 Pt 0.01704 0.03130 0.31466 20 Pt 0.00487 -0.01871 0.32522 21 Pt 0.01483 0.03187 0.26667 22 Pt 0.02660 -0.01889 0.30945 23 Pt -0.02928 -0.01190 0.35691 24 Pt 0.03706 -0.00245 -0.38322 25 Pt 0.04962 0.04663 -0.30295 26 Pt -0.07823 0.02229 -0.28532 27 Pt -0.01035 -0.02098 -0.37320 28 Pt 0.07361 0.02927 -0.28647 29 Pt -0.00911 0.02358 -0.37818 30 Pt 0.04941 -0.00180 -0.31385 31 Pt -0.01753 0.04842 -0.35877 32 Pt -0.03165 -0.03516 -0.38753 33 Pt -0.06684 -0.00083 -0.36664 34 Pt 0.02005 -0.04996 -0.38506 35 Pt 0.14390 0.09580 -0.17542 36 Pt -0.36121 0.03192 -0.29093 37 Pt 0.32315 0.08011 0.45843 38 Pt -0.20240 -0.17195 0.21272 39 Pt 0.07096 0.13316 0.10382 40 Pt 0.11722 -0.17114 0.40327 41 Pt -0.00507 0.11737 0.49931 42 Pt 0.07817 -0.03073 0.56287 43 Pt -0.14711 0.11587 0.48239 44 Pt 0.16782 0.18864 0.17099 45 Pt -0.25574 -0.17777 -0.59131 46 Pt -0.02653 0.04313 0.18677 47 Pt 0.00180 -0.00812 0.65519 48 O 0.92389 -1.06914 -5.14303 49 H 0.18074 2.03188 4.81098 50 H 0.14970 -0.73502 0.07355 51 O -1.63666 0.45840 0.22236 52 H -1.09153 -1.82346 0.90091 53 H -1.00830 -2.28770 1.43589 54 O -1.13916 0.26292 1.79556 55 H 0.83376 0.58049 1.31235 56 H 1.32816 1.22668 0.23386 57 O 1.86474 -0.45148 -0.67693 58 H 0.76097 -0.17493 0.23412 59 O 0.45247 -0.80803 1.94048 60 H -1.19810 0.48550 -0.27587 61 O 0.74390 0.93337 -1.14250 62 H -1.18682 -0.88931 -2.96038 63 O -2.32894 -3.22226 1.45601 64 H -0.35009 1.84907 -0.40107 65 O -1.20191 -0.24609 0.03127 66 H -0.91374 0.45132 0.19718 67 H -0.29293 -0.49206 0.07547 68 H -2.09448 2.15670 0.47118 69 H 1.81592 0.19064 0.07518 70 H 1.28613 -0.46603 0.79936 71 H 1.23588 0.11382 -0.71847 72 O -2.31184 -0.23272 -1.82563 73 H -0.46074 0.84613 1.47723 74 H 1.76602 -1.10059 1.50728 75 O 0.37524 -1.55539 -1.28788 76 H -0.21268 2.63544 1.29602 77 H 2.66022 1.87451 1.25911 78 O -0.18786 3.47601 1.18407 79 H -0.00062 0.60841 -0.98505 80 H -0.64697 -0.63775 0.18760 81 O 1.97408 0.33877 -3.53562 82 H 0.57684 -0.15422 2.46107 83 O 1.02525 -1.39786 -0.34544 84 H 1.14270 0.66858 -0.61233 85 O -2.45680 -1.54509 -0.52847 86 H 0.47410 -2.70464 2.58719 87 O -1.31869 4.33112 -0.47629 88 H -1.62518 1.28546 -0.10268 89 O 1.59975 -1.47849 0.39561 90 H -1.98095 1.17973 0.35711 91 H 1.86639 1.15719 -0.07449 92 H -1.54649 -0.94745 0.86049 93 H -0.41492 -1.25043 0.32884 94 H -0.97624 -0.70603 -2.23045 95 H 0.01891 -1.14839 -1.06873 96 O 4.02685 0.75256 1.27979 97 H -2.78935 -0.98156 -1.02633 98 H 0.01988 -0.65561 -0.60494 99 O 0.55611 1.32963 2.59324 100 H 0.89306 0.37178 0.58575 101 H 1.02525 -0.10165 -0.52195 102 O 1.23175 2.95709 2.04301 103 H 0.88053 0.43831 0.84140 104 H 0.01295 -3.48286 -0.00339 105 O -0.99452 -0.38551 -0.55995 106 H -0.66065 -3.02623 -1.96423 107 O -1.80983 0.40242 0.75640 108 H -1.80691 0.38182 -0.87027 109 O -2.60746 -0.33387 -2.28857 110 H 0.44234 0.50842 1.09246 111 O -1.78972 -2.22852 0.89737 112 H 2.18725 0.85584 -0.09075 113 O 1.25444 -0.24815 -1.87792 114 H -0.49256 0.76724 -0.60826 115 H 0.57288 0.92862 0.41892 116 H -0.29717 0.13787 1.49050 117 H 0.78368 0.16651 -1.78562 118 H 0.70628 -1.78735 -2.16213 119 H -2.18670 -0.36345 0.48935 120 O -1.57176 -0.14978 0.91945 121 H -0.23344 -0.54166 0.71032 122 H 1.16959 1.60993 -0.36948 123 O 0.41387 -0.07025 1.43443 124 H -0.37791 0.11501 -0.17092 125 H 0.18187 -1.33435 0.00033 126 O 2.23516 0.40079 0.31746 127 H 0.01917 1.13861 0.52790 128 H -0.66357 -0.42579 -0.21098 129 O -1.68609 -0.85339 0.59110 130 H 2.65670 0.06460 -1.64812 131 O 0.98732 -0.42793 1.46418 132 H -2.38361 0.06015 -1.67330 133 O 0.56510 0.44876 0.41974 134 H 1.29848 -0.17228 -0.21655 135 O -0.03750 0.86827 2.35456 136 H 0.27976 0.69514 -0.92779 137 O -0.80126 -0.53044 -0.47633 138 H -0.45404 -0.00252 -0.90769 139 H -2.23605 -0.20343 0.96107 140 H -0.65915 0.37650 -0.59289 141 H 2.32269 -0.08716 0.75873 142 H -1.02705 -0.55522 -0.27673 143 H -0.41311 0.50152 -0.15353 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9391 4.7241 21.2783 49 H 6.0766 5.0895 22.1315 50 H 5.0827 4.2019 21.2928 51 O 1.6307 7.4473 21.2621 52 H 4.7602 8.0677 21.1443 53 H 0.6464 6.3895 21.5689 54 O 1.6118 2.6564 21.4104 55 H -0.5903 5.4488 21.0753 56 H 0.9979 0.9166 20.9723 57 O 4.2445 7.1960 21.4966 58 H 2.5190 7.1163 20.7961 59 O 4.1064 3.0826 21.2325 60 H 3.0629 3.0131 21.1418 61 O -0.0132 5.6487 21.9564 62 H -0.6144 -0.0602 23.1823 63 O 0.3146 0.2728 21.0000 64 H 0.7310 -0.6867 20.9741 65 O 5.7754 0.4525 21.5872 66 H 5.1449 1.0075 21.1728 67 H 1.9306 7.9110 22.0637 68 H 4.8982 6.3443 21.1606 69 H 4.0535 2.6220 22.1888 70 H 0.9836 3.3671 21.0666 71 H 6.5338 0.5448 20.9437 72 O 5.7599 5.2439 23.8262 73 H 6.0613 5.7140 24.6614 74 H 4.8428 5.6318 23.5916 75 O 1.8032 8.1112 23.6239 76 H 5.3914 7.5440 23.2470 77 H -1.2946 2.6502 22.9983 78 O 1.8475 1.6277 23.6718 79 H -0.0974 3.8116 22.9276 80 H 0.9327 1.2683 23.7886 81 O 3.2976 6.2579 23.8652 82 H 2.8611 6.1776 23.0029 83 O 4.2780 2.0389 23.5964 84 H 3.5458 1.3614 23.7987 85 O -0.3620 2.9675 23.3149 86 H -0.2443 -0.2832 24.6417 87 O -0.2227 0.3462 23.9675 88 H 1.3184 -0.6873 23.3845 89 O 5.1804 -1.1888 23.7981 90 H 5.0876 1.5235 23.5820 91 H 1.0836 7.3247 23.7793 92 H 3.8839 7.1127 23.5929 93 H 3.3206 5.1574 25.0867 94 H 1.7218 2.4724 22.6895 95 H 5.5510 -0.2856 23.3659 96 O 6.2217 6.5376 26.1270 97 H 7.1716 6.6726 26.2000 98 H 6.1367 5.8329 26.8867 99 O 0.9190 6.0665 24.9777 100 H 4.1245 8.5378 25.0037 101 H -0.4471 3.5910 26.5640 102 O 2.6824 1.2029 26.0619 103 H -0.0722 3.2529 24.9634 104 H 2.8399 0.2483 26.1552 105 O 3.6248 8.2958 25.8564 106 H 1.1860 6.7344 25.7324 107 O 3.6494 4.3166 25.6439 108 H 3.6148 1.3582 26.2441 109 O 0.3879 3.4474 25.9171 110 H 0.1170 -0.2111 26.4744 111 O 0.1900 -1.0030 25.8404 112 H -0.7905 -1.3941 26.0388 113 O 5.7788 1.2670 25.6658 114 H 5.3993 2.1709 25.5775 115 H 0.5097 5.2658 25.3782 116 H 2.9225 7.8341 25.2695 117 H 3.0664 4.3228 26.5022 118 H 1.7605 2.2757 24.5193 119 H 6.7204 1.4195 25.2214 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H| | H| H H H | | O HOH O O HH H | | |O H O H H | | |H HH O H H | | HH O OH | | H OH H HOH H HH OHO | | H H H O O H | | H O H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:12:08 -683.067518 15 136 iter: 2 13:13:24 -1.44 -2095.464010 11 179 iter: 3 13:14:40 -0.58 -875.766262 14 160 iter: 4 13:15:56 -1.15 -670.959514 26 159 iter: 5 13:17:07 -1.54 -640.386353 4 90 iter: 6 13:18:21 -1.87 -670.003946 5 147 iter: 7 13:19:36 -1.57 -635.179695 5 144 iter: 8 13:20:48 -2.15 -637.288326 6 110 iter: 9 13:21:59 -1.92 -631.553256 13 107 iter: 10 13:23:11 -2.34 -631.166469 5 107 iter: 11 13:24:21 -2.44 -631.586865 3 78 iter: 12 13:25:28 -2.30 -630.923806 3 32 iter: 13 13:26:35 -2.61 -631.137397 4 44 iter: 14 13:27:45 -2.48 -630.790163 3 78 iter: 15 13:28:52 -2.89 -630.781454 3 32 iter: 16 13:30:00 -2.95 -630.760256 4 66 iter: 17 13:31:07 -3.19 -630.760947 3 33 iter: 18 13:32:14 -3.21 -630.754907 3 44 iter: 19 13:33:21 -3.38 -630.753685 3 39 iter: 20 13:34:27 -3.49 -630.754794 3 21 iter: 21 13:35:34 -3.42 -630.752484 2 30 iter: 22 13:36:38 -3.66 -630.751722 2 10 iter: 23 13:37:44 -3.71 -630.751114 3 21 iter: 24 13:38:50 -3.90 -630.750893 3 19 iter: 25 13:39:55 -3.90 -630.750658 2 10 iter: 26 13:41:00 -3.99 -630.750691 3 16 iter: 27 13:42:05 -4.01 -630.751081 2 17 ------------------------------------ Converged After 27 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +94.694910 Potential: -237.491657 External: +0.000000 XC: -521.270367 Entropy (-ST): -2.827522 Local: +34.729793 ------------------------- Free Energy: -632.164842 Zero Kelvin: -630.751081 Fermi Level: -3.73698 Dipole Moment: [-43.95292073 -25.2981922 1.63015911] Dipole-corrected work function: 2.106822, 5.367140 Forces in eV/Ang: 0 Pt -0.00109 -0.02053 -0.84805 1 Pt 0.01565 -0.01380 -0.77941 2 Pt -0.00892 -0.00993 -0.81776 3 Pt -0.00773 -0.01259 -0.82979 4 Pt -0.00113 -0.01815 -0.82308 5 Pt 0.01059 -0.01541 -0.78773 6 Pt 0.00382 0.01023 -0.83974 7 Pt 0.00400 -0.00693 -0.78580 8 Pt -0.00540 -0.00733 -0.82226 9 Pt -0.00410 -0.01400 -0.81643 10 Pt -0.00151 -0.02472 -0.87166 11 Pt 0.00117 -0.01042 -0.78787 12 Pt -0.02556 0.02012 0.33093 13 Pt 0.01556 0.01526 0.30424 14 Pt 0.02631 0.00559 0.34942 15 Pt 0.01793 0.01477 0.31191 16 Pt 0.00711 -0.01077 0.31815 17 Pt -0.00613 0.01669 0.26575 18 Pt -0.01047 -0.01383 0.30947 19 Pt 0.01759 0.03262 0.31054 20 Pt 0.00561 -0.01573 0.31964 21 Pt 0.01540 0.03645 0.25806 22 Pt 0.02603 -0.01598 0.30082 23 Pt -0.02967 -0.00885 0.35526 24 Pt 0.03514 -0.00488 -0.40153 25 Pt 0.05393 0.04305 -0.30902 26 Pt -0.08197 0.01930 -0.29151 27 Pt -0.01047 -0.02339 -0.37911 28 Pt 0.07385 0.02613 -0.29380 29 Pt -0.01066 0.02060 -0.38713 30 Pt 0.05382 0.00452 -0.31632 31 Pt -0.01960 0.05287 -0.36834 32 Pt -0.03061 -0.03518 -0.39732 33 Pt -0.06655 0.00053 -0.37920 34 Pt 0.01851 -0.04874 -0.39354 35 Pt 0.14715 0.09587 -0.18743 36 Pt -0.36505 0.04882 -0.32593 37 Pt 0.32590 0.08618 0.46701 38 Pt -0.19649 -0.17680 0.22434 39 Pt 0.05862 0.12839 0.10727 40 Pt 0.12130 -0.15391 0.50954 41 Pt -0.00326 0.11274 0.52758 42 Pt 0.06561 -0.03092 0.60530 43 Pt -0.14629 0.11987 0.50983 44 Pt 0.16903 0.17071 0.22103 45 Pt -0.22852 -0.16297 -0.47813 46 Pt -0.03217 0.04248 0.20066 47 Pt 0.00040 -0.00918 0.67889 48 O 0.92523 -0.18689 -3.13886 49 H -0.00530 1.18634 2.50924 50 H 0.08539 -0.66959 0.76173 51 O -0.65328 -0.85049 -1.89601 52 H -1.47085 -1.90246 0.65272 53 H -1.01543 -1.27192 1.20801 54 O -1.34482 0.31099 1.90115 55 H 1.54750 0.49748 2.04712 56 H 1.82105 2.22331 -0.44564 57 O 1.90017 -0.45428 -0.46907 58 H -0.75879 0.85811 1.17701 59 O 0.03637 -1.06903 2.40444 60 H -0.16234 0.55780 -0.29190 61 O 0.05743 0.30737 -1.28255 62 H 0.22188 0.02695 -1.12703 63 O -3.80625 -4.07176 1.53230 64 H -0.52254 1.60932 -0.48183 65 O 0.73645 -1.57872 0.61276 66 H -2.52982 1.94589 -0.75214 67 H 0.22961 0.20102 1.93600 68 H -2.01360 2.05376 1.08642 69 H 1.62411 0.30992 -0.48910 70 H 0.27189 -0.28324 0.88873 71 H 0.79274 -0.15939 0.18143 72 O -1.56195 0.34903 -0.58726 73 H -0.86346 -0.10862 -0.11902 74 H 1.54884 -0.95698 1.37134 75 O -0.27577 -1.26644 -1.11046 76 H 0.42149 2.12672 0.54591 77 H 2.10306 1.52553 0.12923 78 O -0.37125 3.61232 1.16434 79 H 0.13464 1.31694 -1.22342 80 H -0.55070 -1.16390 -0.99055 81 O 4.06014 1.95456 -1.39296 82 H -0.64460 -0.49659 -0.63896 83 O -1.53063 -0.06363 -0.63547 84 H 1.30061 1.00351 -0.67812 85 O -1.37423 -1.88369 1.14869 86 H 0.81034 -3.41061 3.85116 87 O -2.67822 3.81686 -3.65665 88 H -0.25110 0.75100 0.30173 89 O 1.95974 0.77380 0.21592 90 H 1.40467 -0.73292 0.07671 91 H 2.02304 1.61656 -0.30938 92 H -2.16160 -1.74111 1.22509 93 H 0.34754 -1.97131 0.72683 94 H 0.03501 -0.79390 -1.84205 95 H -1.48163 -3.09934 0.28205 96 O 0.17867 -0.29780 0.79930 97 H 1.96924 -0.24445 -0.27105 98 H 0.06760 -0.22012 -0.95471 99 O 0.72485 1.74028 0.92428 100 H 0.26198 0.26291 1.11724 101 H 1.97837 -0.16920 -1.10614 102 O -1.35720 0.23208 1.66355 103 H 0.77706 0.42925 0.95261 104 H -1.18230 -1.91036 0.23140 105 O -0.87311 -0.28181 -1.41581 106 H -0.40872 -1.73079 -1.73543 107 O -2.22082 1.25767 0.45857 108 H 0.43284 1.53305 -0.28040 109 O -3.47336 -0.28363 -2.04485 110 H 0.11950 -0.42463 0.26685 111 O -1.93070 -1.15110 1.79606 112 H 2.24044 0.93933 -0.03114 113 O 1.38969 0.23774 -2.14576 114 H -0.59876 0.54649 -0.39730 115 H -0.23467 -0.47920 0.91102 116 H 0.20907 0.61543 1.59980 117 H 0.68677 0.32225 -2.30563 118 H 0.93225 -1.62016 -1.44846 119 H -2.53054 -0.69455 0.45802 120 O -1.54865 -0.10961 0.92410 121 H -0.25085 -0.49969 0.71986 122 H 1.16372 1.55294 -0.39569 123 O 0.41133 -0.07555 1.43267 124 H -0.37087 0.11126 -0.16602 125 H 0.17258 -1.31011 -0.00710 126 O 2.25031 0.38836 0.31296 127 H 0.01567 1.13076 0.51855 128 H -0.66741 -0.42371 -0.21218 129 O -1.65918 -0.88401 0.63196 130 H 2.63678 0.06171 -1.64679 131 O 1.00287 -0.41342 1.47404 132 H -2.38683 0.06670 -1.67551 133 O 0.56617 0.44305 0.42490 134 H 1.31101 -0.17324 -0.21676 135 O -0.06891 0.92650 2.37826 136 H 0.28628 0.68447 -0.98600 137 O -0.81978 -0.53275 -0.49475 138 H -0.45225 0.00491 -0.91537 139 H -2.23182 -0.20908 0.97033 140 H -0.65203 0.37017 -0.59473 141 H 2.31474 -0.08643 0.76769 142 H -1.03945 -0.53628 -0.27465 143 H -0.39276 0.51067 -0.15209 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9370 4.7310 21.2771 49 H 6.0878 5.1102 22.1854 50 H 5.0590 4.2305 21.3424 51 O 1.6244 7.4543 21.2628 52 H 4.7587 8.0449 21.1158 53 H 0.6226 6.3318 21.5908 54 O 1.6197 2.6592 21.4135 55 H -0.5910 5.4860 21.0802 56 H 0.9670 0.9542 20.9987 57 O 4.2485 7.2011 21.4917 58 H 2.5462 7.0751 20.7951 59 O 4.1031 3.0845 21.2329 60 H 3.0333 3.0398 21.1145 61 O -0.0152 5.6564 21.9624 62 H -0.6144 -0.1449 23.1502 63 O 0.3146 0.2736 20.9981 64 H 0.7390 -0.6495 20.9478 65 O 5.7826 0.4525 21.5828 66 H 5.1236 0.9634 21.1692 67 H 1.9386 7.9258 22.0312 68 H 4.8807 6.3546 21.2071 69 H 4.0667 2.5889 22.1960 70 H 1.0221 3.3836 21.0690 71 H 6.5538 0.5697 20.9243 72 O 5.7569 5.2462 23.8279 73 H 6.0513 5.7495 24.6838 74 H 4.8704 5.6307 23.5961 75 O 1.8124 8.1207 23.6182 76 H 5.3831 7.5735 23.2675 77 H -1.2330 2.6661 23.0247 78 O 1.8441 1.6192 23.6657 79 H -0.0953 3.8163 22.9566 80 H 0.9022 1.3101 23.8221 81 O 3.2929 6.2410 23.8538 82 H 2.9142 6.1720 23.0278 83 O 4.2863 2.0383 23.6035 84 H 3.5727 1.3585 23.8008 85 O -0.3655 2.9529 23.2967 86 H -0.2263 -0.3099 24.6589 87 O -0.2381 0.3545 23.9663 88 H 1.3566 -0.6349 23.3768 89 O 5.1830 -1.1962 23.7938 90 H 5.0516 1.5550 23.5607 91 H 1.1038 7.3417 23.7785 92 H 3.8635 7.1330 23.5895 93 H 3.2964 5.1777 25.0845 94 H 1.6890 2.4654 22.6938 95 H 5.5725 -0.2721 23.3412 96 O 6.2287 6.5323 26.1419 97 H 7.1098 6.6433 26.1549 98 H 6.1457 5.8045 26.9005 99 O 0.9171 6.0565 24.9777 100 H 4.1383 8.5660 25.0116 101 H -0.4610 3.6030 26.5650 102 O 2.6912 1.2022 26.0664 103 H -0.0618 3.2555 24.9664 104 H 2.8814 0.2009 26.1782 105 O 3.6253 8.2818 25.8613 106 H 1.1620 6.6569 25.6828 107 O 3.6434 4.3275 25.6502 108 H 3.5518 1.3519 26.2444 109 O 0.3768 3.4442 25.9193 110 H 0.1043 -0.1738 26.4719 111 O 0.1900 -1.0124 25.8432 112 H -0.7710 -1.3866 26.0487 113 O 5.7829 1.2823 25.6679 114 H 5.3984 2.1999 25.5619 115 H 0.5046 5.2917 25.3550 116 H 2.9207 7.8128 25.2880 117 H 3.0846 4.3528 26.5150 118 H 1.7708 2.2605 24.4851 119 H 6.7039 1.4471 25.2159 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | O HOH O O HH H | | |O H O H H | | |H HH O H H | | HH O OH | | H O| H HOH H HH OHO | | H H H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:47:22 -642.350235 5 121 iter: 2 13:48:38 -1.79 -866.031090 17 168 iter: 3 13:49:54 -1.08 -641.493087 26 156 iter: 4 13:51:07 -1.84 -631.330324 7 130 iter: 5 13:52:18 -2.33 -631.007129 4 82 iter: 6 13:53:25 -2.55 -630.888541 3 45 iter: 7 13:54:34 -2.57 -630.641779 6 54 iter: 8 13:55:44 -2.64 -630.514620 5 79 iter: 9 13:56:54 -2.83 -630.460865 5 86 iter: 10 13:58:04 -2.83 -630.481115 5 70 iter: 11 13:59:15 -2.71 -630.411478 4 90 iter: 12 14:00:22 -2.99 -630.406101 3 37 iter: 13 14:01:31 -3.01 -630.398463 3 58 iter: 14 14:02:37 -3.19 -630.397187 3 26 iter: 15 14:03:46 -3.29 -630.399768 4 58 iter: 16 14:04:52 -3.31 -630.400062 3 28 iter: 17 14:06:00 -3.38 -630.403946 2 49 iter: 18 14:07:08 -3.22 -630.396519 3 46 iter: 19 14:08:15 -3.51 -630.397448 3 33 iter: 20 14:09:23 -3.36 -630.395024 3 50 iter: 21 14:10:31 -3.56 -630.393761 3 51 iter: 22 14:11:37 -3.87 -630.393697 2 10 iter: 23 14:12:43 -4.02 -630.393863 3 21 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +106.087575 Potential: -245.285928 External: +0.000000 XC: -524.677804 Entropy (-ST): -2.827953 Local: +34.896270 ------------------------- Free Energy: -631.807840 Zero Kelvin: -630.393863 Fermi Level: -3.65334 Dipole Moment: [-44.11658173 -23.15380377 1.69693333] Dipole-corrected work function: 1.956409, 5.350276 Forces in eV/Ang: 0 Pt -0.00115 -0.02232 -0.81829 1 Pt 0.01584 -0.01455 -0.75030 2 Pt -0.00922 -0.01071 -0.78790 3 Pt -0.00783 -0.01093 -0.80141 4 Pt -0.00172 -0.01724 -0.79299 5 Pt 0.01126 -0.01438 -0.75857 6 Pt 0.00418 0.01099 -0.80837 7 Pt 0.00332 -0.00576 -0.75621 8 Pt -0.00507 -0.00615 -0.79308 9 Pt -0.00382 -0.01650 -0.78645 10 Pt -0.00095 -0.02527 -0.84112 11 Pt 0.00036 -0.01179 -0.75878 12 Pt -0.02650 0.02028 0.34604 13 Pt 0.01534 0.01571 0.31655 14 Pt 0.02638 0.00598 0.36039 15 Pt 0.01681 0.01762 0.32571 16 Pt 0.00755 -0.00800 0.33281 17 Pt -0.00615 0.02093 0.27478 18 Pt -0.00938 -0.01144 0.32185 19 Pt 0.01820 0.03277 0.32608 20 Pt 0.00471 -0.01339 0.33490 21 Pt 0.01611 0.03473 0.26925 22 Pt 0.02443 -0.01774 0.31240 23 Pt -0.02819 -0.01217 0.37255 24 Pt 0.03123 -0.00078 -0.39369 25 Pt 0.05724 0.04495 -0.29076 26 Pt -0.08293 0.02118 -0.27594 27 Pt -0.01120 -0.01802 -0.36455 28 Pt 0.07481 0.03112 -0.27701 29 Pt -0.01274 0.02443 -0.37199 30 Pt 0.05807 0.00654 -0.29498 31 Pt -0.02283 0.05416 -0.35580 32 Pt -0.02913 -0.03728 -0.38241 33 Pt -0.06665 -0.00173 -0.36340 34 Pt 0.01886 -0.05056 -0.37698 35 Pt 0.14744 0.09276 -0.17283 36 Pt -0.37546 0.06860 -0.39352 37 Pt 0.32788 0.08841 0.46798 38 Pt -0.19116 -0.18244 0.22423 39 Pt 0.04352 0.12589 0.06756 40 Pt 0.12411 -0.13513 0.58351 41 Pt 0.00163 0.11403 0.54076 42 Pt 0.06372 -0.03735 0.59309 43 Pt -0.14826 0.12670 0.51986 44 Pt 0.17070 0.15869 0.29846 45 Pt -0.19988 -0.14943 -0.35133 46 Pt -0.04162 0.03429 0.15742 47 Pt -0.00353 -0.01256 0.67940 48 O 0.97377 0.78476 -0.38245 49 H -0.21182 -0.05679 0.94400 50 H -0.30895 -0.45776 -0.28625 51 O -0.17828 -1.74049 -2.99464 52 H -1.22853 -1.68618 -0.02391 53 H -0.34088 -0.26769 0.15323 54 O -1.39279 0.15707 2.05138 55 H 1.39277 0.00230 1.84286 56 H 2.41914 2.21723 -0.20644 57 O 1.44575 -0.52748 0.06099 58 H -2.30221 1.03579 1.51559 59 O -0.24116 -1.19527 2.54237 60 H 1.30443 0.40322 -0.41855 61 O -0.96613 -0.82524 -0.51179 62 H 1.24905 1.08521 0.51846 63 O -4.04044 -3.15420 1.54766 64 H -0.26095 0.52472 0.07751 65 O 1.68234 -1.67015 0.47052 66 H -2.19649 1.97490 -0.98136 67 H 0.69846 0.77431 1.87756 68 H -1.33976 1.82506 0.25317 69 H 1.33992 0.72572 -0.96824 70 H -0.23573 -0.02688 0.70002 71 H -0.24897 -0.33216 1.04003 72 O -0.30177 0.50642 0.50324 73 H -0.84716 -0.62552 -1.29045 74 H -0.01012 -0.56148 1.11549 75 O -0.73745 -0.33755 -1.04890 76 H 0.96109 1.20167 -0.70395 77 H -1.31121 0.56376 -1.42084 78 O -0.87662 3.11534 0.68733 79 H 0.05680 1.20413 -0.60211 80 H -0.98807 -1.28421 -0.94678 81 O 5.74738 2.81234 1.99825 82 H -2.14475 -0.86703 -4.39889 83 O -4.00669 1.92760 -0.70153 84 H 0.35274 0.81206 -0.57380 85 O 1.77773 -0.76316 2.75592 86 H 1.18994 -1.69273 2.04108 87 O -3.16926 1.19853 -3.87606 88 H -0.15838 -0.64162 0.73833 89 O 1.77840 2.52029 0.86420 90 H 3.56819 -2.44595 -0.65697 91 H 1.27770 1.81580 -0.43206 92 H -2.43643 -2.20702 1.34039 93 H 1.24862 -2.12840 0.85773 94 H -0.32673 -0.72195 -1.83625 95 H -1.51225 -3.64893 0.69148 96 O -5.11633 -1.27805 0.48897 97 H 5.81827 0.72661 0.17331 98 H 0.06178 0.29749 -0.87963 99 O 0.48567 0.94909 -2.10315 100 H -0.04749 -0.08382 1.47184 101 H 2.46031 -0.13712 -1.23214 102 O -5.53271 -2.77434 0.90699 103 H 0.29640 0.37637 0.97115 104 H -0.54649 -0.17532 -0.00530 105 O -0.54879 0.03389 -1.65337 106 H -0.08524 0.52098 1.23826 107 O -1.98094 1.59935 0.01536 108 H 6.37660 2.63751 0.70448 109 O -3.76864 -0.24512 -1.80318 110 H 0.01973 -1.55707 -0.23105 111 O -1.54799 -0.04618 2.17258 112 H 2.31965 0.61136 0.03049 113 O 0.78450 0.95827 -2.11651 114 H -0.41837 -0.13535 0.06529 115 H -1.17027 -1.77982 0.93838 116 H 0.34780 0.61583 1.23111 117 H 0.24704 0.40528 -1.81294 118 H 0.80657 -1.20271 -0.75831 119 H -1.83057 -0.58422 0.22052 120 O -1.51272 -0.07396 0.91526 121 H -0.25734 -0.46791 0.71873 122 H 1.15577 1.50002 -0.41636 123 O 0.40451 -0.08374 1.42658 124 H -0.36707 0.11148 -0.16400 125 H 0.16940 -1.29348 -0.01063 126 O 2.23879 0.40012 0.32027 127 H 0.02096 1.11710 0.50960 128 H -0.66109 -0.41673 -0.21915 129 O -1.63613 -0.92366 0.67373 130 H 2.62181 0.06457 -1.64363 131 O 1.01418 -0.38868 1.48457 132 H -2.38994 0.06492 -1.68113 133 O 0.55364 0.43934 0.41625 134 H 1.30088 -0.17101 -0.21780 135 O -0.08841 0.97250 2.34210 136 H 0.30256 0.66720 -1.02517 137 O -0.81856 -0.54111 -0.50296 138 H -0.45461 0.01526 -0.92778 139 H -2.22471 -0.20759 0.96854 140 H -0.63806 0.36229 -0.57483 141 H 2.30671 -0.09093 0.76669 142 H -1.03382 -0.53594 -0.29008 143 H -0.38295 0.52744 -0.15395 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9356 4.7383 21.2756 49 H 6.0975 5.1303 22.2476 50 H 5.0333 4.2546 21.3886 51 O 1.6180 7.4601 21.2616 52 H 4.7462 8.0063 21.0869 53 H 0.5965 6.2723 21.6136 54 O 1.6268 2.6621 21.4177 55 H -0.5777 5.5231 21.1022 56 H 0.9601 1.0129 21.0226 57 O 4.2535 7.2059 21.4869 58 H 2.5519 7.0443 20.8082 59 O 4.0997 3.0856 21.2349 60 H 3.0170 3.0704 21.0831 61 O -0.0177 5.6635 21.9680 62 H -0.6018 -0.2184 23.1229 63 O 0.3122 0.2724 20.9970 64 H 0.7451 -0.6075 20.9221 65 O 5.7908 0.4515 21.5787 66 H 5.0823 0.9386 21.1559 67 H 1.9539 7.9480 22.0165 68 H 4.8512 6.3824 21.2552 69 H 4.0932 2.5632 22.1935 70 H 1.0588 3.3998 21.0776 71 H 6.5720 0.5915 20.9146 72 O 5.7538 5.2488 23.8299 73 H 6.0341 5.7789 24.6933 74 H 4.8984 5.6243 23.6108 75 O 1.8211 8.1298 23.6119 76 H 5.3847 7.6143 23.2808 77 H -1.1838 2.6874 23.0370 78 O 1.8402 1.6127 23.6600 79 H -0.0919 3.8325 22.9794 80 H 0.8633 1.3395 23.8459 81 O 3.2917 6.2259 23.8437 82 H 2.9470 6.1584 23.0103 83 O 4.2922 2.0388 23.6101 84 H 3.6034 1.3635 23.7969 85 O -0.3678 2.9379 23.2803 86 H -0.1964 -0.3524 24.6950 87 O -0.2553 0.3635 23.9628 88 H 1.3937 -0.5889 23.3759 89 O 5.1867 -1.2021 23.7899 90 H 5.0506 1.5631 23.5329 91 H 1.1366 7.3760 23.7731 92 H 3.8207 7.1323 23.5984 93 H 3.2849 5.1778 25.0902 94 H 1.6540 2.4518 22.6801 95 H 5.5800 -0.2933 23.3229 96 O 6.2327 6.5263 26.1569 97 H 7.1047 6.6214 26.1113 98 H 6.1558 5.7792 26.9054 99 O 0.9156 6.0471 24.9763 100 H 4.1521 8.5934 25.0332 101 H -0.4507 3.6137 26.5539 102 O 2.6966 1.1998 26.0713 103 H -0.0480 3.2618 24.9782 104 H 2.9180 0.1523 26.2005 105 O 3.6256 8.2680 25.8652 106 H 1.1380 6.5851 25.6451 107 O 3.6364 4.3394 25.6564 108 H 3.5507 1.3710 26.2511 109 O 0.3636 3.4410 25.9203 110 H 0.0925 -0.1516 26.4669 111 O 0.1892 -1.0217 25.8472 112 H -0.7288 -1.3732 26.0585 113 O 5.7874 1.2981 25.6688 114 H 5.3941 2.2276 25.5467 115 H 0.4890 5.3005 25.3405 116 H 2.9229 7.7977 25.3178 117 H 3.1056 4.3865 26.5100 118 H 1.7893 2.2341 24.4436 119 H 6.6707 1.4690 25.2123 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | OH OH O O HH H | | |O H O H H H | | |H HH O H | | HH O OH | | H O| HHOH H HH OHO | | H H H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:17:58 -630.902578 9 104 iter: 2 14:19:11 -2.33 -638.129395 6 128 iter: 3 14:20:24 -1.87 -630.601554 4 123 iter: 4 14:21:31 -2.47 -630.399276 3 40 iter: 5 14:22:40 -2.56 -630.218527 6 79 iter: 6 14:23:50 -2.69 -630.175856 4 73 iter: 7 14:24:56 -2.83 -630.174824 3 39 iter: 8 14:26:07 -2.81 -630.248997 2 85 iter: 9 14:27:17 -2.70 -630.184593 3 81 iter: 10 14:28:25 -2.80 -630.140062 3 66 iter: 11 14:29:31 -3.16 -630.137352 3 15 iter: 12 14:30:38 -3.24 -630.133019 3 35 iter: 13 14:31:43 -3.48 -630.132286 3 24 iter: 14 14:32:50 -3.62 -630.133605 3 29 iter: 15 14:33:57 -3.47 -630.149043 3 53 iter: 16 14:35:05 -3.13 -630.132439 3 50 iter: 17 14:36:10 -3.68 -630.131638 3 15 iter: 18 14:37:15 -3.90 -630.131448 3 14 iter: 19 14:38:21 -4.01 -630.131338 2 16 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +118.202375 Potential: -253.993361 External: +0.000000 XC: -527.918279 Entropy (-ST): -2.828393 Local: +34.992123 ------------------------- Free Energy: -631.545535 Zero Kelvin: -630.131338 Fermi Level: -3.57120 Dipole Moment: [-44.46906191 -22.47231974 1.77054785] Dipole-corrected work function: 1.800652, 5.341748 Forces in eV/Ang: 0 Pt -0.00101 -0.02085 -0.82069 1 Pt 0.01551 -0.01255 -0.75300 2 Pt -0.00929 -0.00857 -0.79047 3 Pt -0.00795 -0.01309 -0.80606 4 Pt -0.00251 -0.01971 -0.79536 5 Pt 0.01194 -0.01675 -0.76167 6 Pt 0.00435 0.00856 -0.81048 7 Pt 0.00300 -0.00800 -0.75951 8 Pt -0.00513 -0.00859 -0.79872 9 Pt -0.00315 -0.01566 -0.79066 10 Pt -0.00068 -0.02300 -0.84466 11 Pt -0.00031 -0.01021 -0.76231 12 Pt -0.02768 0.02279 0.34636 13 Pt 0.01567 0.01735 0.31490 14 Pt 0.02628 0.00673 0.35629 15 Pt 0.01599 0.01292 0.32370 16 Pt 0.00697 -0.01323 0.33288 17 Pt -0.00600 0.01560 0.26952 18 Pt -0.00908 -0.01130 0.31701 19 Pt 0.01913 0.03151 0.32460 20 Pt 0.00354 -0.01478 0.33510 21 Pt 0.01637 0.04032 0.26646 22 Pt 0.02421 -0.01094 0.30903 23 Pt -0.02782 -0.00770 0.37159 24 Pt 0.02813 0.00060 -0.40050 25 Pt 0.05960 0.04495 -0.28885 26 Pt -0.08321 0.02025 -0.27713 27 Pt -0.01222 -0.02124 -0.36261 28 Pt 0.07610 0.02726 -0.27403 29 Pt -0.01490 0.01999 -0.37017 30 Pt 0.06300 0.00866 -0.28659 31 Pt -0.02613 0.05606 -0.35538 32 Pt -0.02946 -0.03783 -0.37976 33 Pt -0.06730 0.00221 -0.36227 34 Pt 0.02102 -0.04661 -0.37138 35 Pt 0.14615 0.09736 -0.17342 36 Pt -0.38069 0.09503 -0.43551 37 Pt 0.32469 0.09319 0.46102 38 Pt -0.19109 -0.18041 0.23307 39 Pt 0.02920 0.12042 0.02298 40 Pt 0.12742 -0.12526 0.61547 41 Pt 0.00762 0.11780 0.53897 42 Pt 0.06368 -0.04603 0.57334 43 Pt -0.15375 0.12762 0.51752 44 Pt 0.17605 0.14898 0.40716 45 Pt -0.18685 -0.13184 -0.26219 46 Pt -0.04398 0.02590 0.08031 47 Pt -0.00768 -0.01634 0.67012 48 O 0.74510 1.22987 1.62226 49 H -0.23385 -0.84689 -1.76210 50 H -0.15502 -0.39742 -0.42940 51 O 0.31207 -1.98570 -2.79898 52 H -0.41157 -1.03788 -0.12335 53 H 2.11517 2.31120 -1.30885 54 O -1.46330 -0.11768 2.17159 55 H 0.44920 -0.09538 0.95936 56 H 1.16053 0.80566 0.31579 57 O 0.42172 -0.48427 0.89043 58 H -2.74465 1.13814 1.34158 59 O -0.26255 -1.15372 2.40965 60 H 1.84793 -0.12669 0.29877 61 O -2.60439 -2.70147 1.10086 62 H 1.46781 2.33418 2.05285 63 O -3.17031 -0.44008 1.62595 64 H 0.30449 -0.57945 0.60235 65 O 0.87054 -0.64272 -0.31080 66 H -0.79339 0.83079 -0.48183 67 H 1.01346 0.78078 1.20662 68 H 0.13383 1.21456 -0.31455 69 H 0.32905 1.18329 -1.18881 70 H 0.39036 0.14772 0.33050 71 H -1.22171 -0.22330 1.34281 72 O 1.22639 0.19839 1.21606 73 H -0.27278 -0.67695 -1.60036 74 H -2.17118 -0.01227 0.64908 75 O -0.46888 0.93523 -1.10932 76 H 1.23669 -0.67336 -1.94039 77 H -6.18072 -0.84512 -2.68610 78 O -1.58513 1.98243 -0.36431 79 H -0.20550 0.47656 -0.39769 80 H -0.57661 -1.05316 -0.64998 81 O 5.57376 2.87484 2.78833 82 H -3.12227 -0.93090 -4.77673 83 O -3.68007 2.80467 -0.87616 84 H -1.01388 0.20141 -0.38270 85 O 6.34901 1.49483 4.19557 86 H 0.57493 0.03061 -0.27498 87 O -2.73892 -1.41175 -3.06560 88 H -0.85166 -1.04417 0.92049 89 O 1.20819 4.23069 2.00682 90 H 4.12739 -2.67839 -1.05309 91 H -0.06666 1.23838 -0.35607 92 H -1.12618 -2.03364 1.45509 93 H 1.42219 -2.02071 0.78926 94 H -0.67535 -0.47970 -2.12146 95 H -1.27832 -3.31429 0.44250 96 O -6.19790 -1.36639 0.44998 97 H 6.69337 0.71276 -1.09728 98 H -0.03352 0.45278 -0.79055 99 O -0.56965 -1.58526 -6.04638 100 H 0.00558 -0.60363 1.25584 101 H 1.63020 -0.00922 -0.80297 102 O -5.41049 -4.20484 0.95229 103 H -0.34162 0.26443 0.89534 104 H -1.08174 1.50622 -0.66079 105 O -0.04601 0.48831 -1.41433 106 H 0.91198 3.49827 5.44915 107 O -1.21121 1.53073 -0.71727 108 H 6.48192 2.60720 0.86532 109 O -3.35925 -0.19013 -1.67592 110 H 0.16127 -2.07189 -0.31335 111 O -0.26588 1.02715 1.97338 112 H 1.04863 -0.19246 0.19457 113 O -0.34047 1.43553 -1.79789 114 H -0.15102 -0.95729 0.53525 115 H -1.77085 -2.41693 0.87197 116 H 0.05959 0.33231 0.10705 117 H 0.04421 0.09163 -1.18522 118 H 0.69598 -0.24372 -0.46390 119 H 0.06684 -0.45645 -0.28618 120 O -1.51769 -0.07641 0.91760 121 H -0.24523 -0.45253 0.71234 122 H 1.15643 1.46833 -0.41751 123 O 0.39936 -0.08722 1.41817 124 H -0.36146 0.10935 -0.15864 125 H 0.16335 -1.29475 -0.00666 126 O 2.21733 0.41788 0.31431 127 H 0.02949 1.10249 0.50984 128 H -0.65190 -0.40418 -0.22532 129 O -1.63241 -0.94836 0.69165 130 H 2.61630 0.06408 -1.63490 131 O 1.02404 -0.36789 1.50145 132 H -2.39565 0.06108 -1.68799 133 O 0.55546 0.45311 0.39136 134 H 1.28241 -0.16812 -0.21043 135 O -0.10800 0.99072 2.26354 136 H 0.31592 0.65724 -1.03474 137 O -0.81528 -0.54882 -0.52582 138 H -0.45717 0.02682 -0.93270 139 H -2.22148 -0.20858 0.97095 140 H -0.61641 0.35003 -0.53255 141 H 2.30384 -0.09297 0.77010 142 H -1.00912 -0.54787 -0.30154 143 H -0.37534 0.54080 -0.14960 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9348 4.7462 21.2751 49 H 6.1059 5.1422 22.2924 50 H 5.0071 4.2748 21.4303 51 O 1.6120 7.4647 21.2588 52 H 4.7308 7.9582 21.0570 53 H 0.5916 6.2352 21.6237 54 O 1.6331 2.6648 21.4232 55 H -0.5593 5.5591 21.1332 56 H 0.9653 1.0789 21.0492 57 O 4.2587 7.2103 21.4826 58 H 2.5324 7.0246 20.8339 59 O 4.0963 3.0861 21.2383 60 H 3.0194 3.0995 21.0546 61 O -0.0216 5.6690 21.9743 62 H -0.5743 -0.2691 23.1152 63 O 0.3079 0.2710 20.9970 64 H 0.7551 -0.5712 20.9022 65 O 5.7995 0.4502 21.5744 66 H 5.0346 0.9219 21.1379 67 H 1.9796 7.9776 22.0133 68 H 4.8241 6.4216 21.2999 69 H 4.1237 2.5489 22.1796 70 H 1.0998 3.4174 21.0893 71 H 6.5794 0.6110 20.9177 72 O 5.7515 5.2515 23.8325 73 H 6.0153 5.8017 24.6873 74 H 4.9064 5.6179 23.6315 75 O 1.8295 8.1395 23.6050 76 H 5.3990 7.6485 23.2754 77 H -1.1929 2.7005 23.0235 78 O 1.8355 1.6073 23.6542 79 H -0.0896 3.8533 22.9980 80 H 0.8201 1.3587 23.8633 81 O 3.2939 6.2127 23.8353 82 H 2.9508 6.1360 22.9472 83 O 4.2959 2.0410 23.6161 84 H 3.6251 1.3704 23.7894 85 O -0.3663 2.9240 23.2665 86 H -0.1604 -0.3943 24.7282 87 O -0.2739 0.3716 23.9575 88 H 1.4234 -0.5532 23.3837 89 O 5.1912 -1.2054 23.7873 90 H 5.0899 1.5456 23.4952 91 H 1.1695 7.4219 23.7643 92 H 3.7684 7.1121 23.6211 93 H 3.2880 5.1586 25.1034 94 H 1.6137 2.4337 22.6461 95 H 5.5762 -0.3460 23.3088 96 O 6.2329 6.5195 26.1721 97 H 7.1644 6.6064 26.0576 98 H 6.1665 5.7585 26.9026 99 O 0.9138 6.0369 24.9714 100 H 4.1669 8.6149 25.0665 101 H -0.4239 3.6243 26.5352 102 O 2.6987 1.1950 26.0767 103 H -0.0366 3.2706 24.9984 104 H 2.9450 0.1185 26.2163 105 O 3.6258 8.2546 25.8682 106 H 1.1238 6.5472 25.6594 107 O 3.6287 4.3520 25.6621 108 H 3.6125 1.4149 26.2659 109 O 0.3485 3.4376 25.9204 110 H 0.0834 -0.1491 26.4589 111 O 0.1883 -1.0304 25.8524 112 H -0.6760 -1.3617 26.0700 113 O 5.7918 1.3146 25.6685 114 H 5.3894 2.2460 25.5366 115 H 0.4575 5.2862 25.3343 116 H 2.9266 7.7859 25.3482 117 H 3.1279 4.4209 26.4936 118 H 1.8153 2.2057 24.3978 119 H 6.6392 1.4864 25.2058 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | OH OH O O HH H | | |O H O H H H | | |H HH O H | | HH O OH | | H O| H OH H HH OHO | | H| H H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:43:35 -632.294588 4 101 iter: 2 14:44:50 -2.18 -660.881956 7 144 iter: 3 14:46:04 -1.63 -631.660084 7 137 iter: 4 14:47:15 -2.34 -631.287284 4 102 iter: 5 14:48:25 -2.46 -631.039444 4 72 iter: 6 14:49:33 -2.67 -630.987320 3 52 iter: 7 14:50:41 -2.77 -630.960060 3 61 iter: 8 14:51:48 -2.93 -630.948158 3 29 iter: 9 14:52:54 -3.07 -630.954731 3 27 iter: 10 14:54:03 -3.04 -630.985123 3 69 iter: 11 14:55:12 -2.90 -630.939821 2 58 iter: 12 14:56:16 -3.50 -630.939245 2 10 iter: 13 14:57:22 -3.58 -630.939093 2 18 iter: 14 14:58:28 -3.64 -630.939004 2 19 iter: 15 14:59:33 -3.69 -630.938689 2 12 iter: 16 15:00:38 -3.85 -630.938712 2 8 iter: 17 15:01:43 -3.85 -630.938574 2 19 iter: 18 15:02:49 -3.85 -630.938573 2 18 iter: 19 15:03:54 -3.85 -630.938387 3 19 iter: 20 15:04:59 -3.97 -630.938153 2 10 iter: 21 15:06:04 -4.12 -630.938179 2 7 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +118.190665 Potential: -254.164971 External: +0.000000 XC: -528.419249 Entropy (-ST): -2.828955 Local: +34.869854 ------------------------- Free Energy: -632.352657 Zero Kelvin: -630.938179 Fermi Level: -3.49375 Dipole Moment: [-44.87869568 -22.30601578 1.83892632] Dipole-corrected work function: 1.654824, 5.332677 Forces in eV/Ang: 0 Pt -0.00098 -0.01953 -0.81755 1 Pt 0.01511 -0.01062 -0.75041 2 Pt -0.00915 -0.00674 -0.78730 3 Pt -0.00803 -0.00984 -0.80382 4 Pt -0.00334 -0.01653 -0.79148 5 Pt 0.01244 -0.01365 -0.75813 6 Pt 0.00404 0.00801 -0.80642 7 Pt 0.00305 -0.00869 -0.75671 8 Pt -0.00521 -0.00942 -0.79679 9 Pt -0.00233 -0.01912 -0.78895 10 Pt -0.00073 -0.02587 -0.84291 11 Pt -0.00089 -0.01307 -0.76025 12 Pt -0.02805 0.02796 0.34704 13 Pt 0.01593 0.02111 0.31411 14 Pt 0.02577 0.00972 0.35300 15 Pt 0.01488 0.01506 0.32276 16 Pt 0.00648 -0.00973 0.33523 17 Pt -0.00582 0.01715 0.26697 18 Pt -0.00860 -0.01451 0.31411 19 Pt 0.01945 0.02748 0.32452 20 Pt 0.00207 -0.02037 0.33642 21 Pt 0.01650 0.03699 0.26520 22 Pt 0.02436 -0.01174 0.30700 23 Pt -0.02736 -0.01140 0.37008 24 Pt 0.02391 0.00543 -0.40915 25 Pt 0.06163 0.05032 -0.29357 26 Pt -0.08193 0.02498 -0.28230 27 Pt -0.01421 -0.01806 -0.36626 28 Pt 0.07869 0.03016 -0.27600 29 Pt -0.01761 0.02245 -0.37164 30 Pt 0.06479 0.00341 -0.28357 31 Pt -0.03029 0.04976 -0.36145 32 Pt -0.02790 -0.04531 -0.38022 33 Pt -0.06948 0.00128 -0.36327 34 Pt 0.02328 -0.04683 -0.37158 35 Pt 0.14628 0.09680 -0.17307 36 Pt -0.37910 0.12538 -0.41659 37 Pt 0.32209 0.09750 0.49438 38 Pt -0.20048 -0.17409 0.24750 39 Pt 0.01970 0.11679 0.00429 40 Pt 0.12877 -0.12633 0.61627 41 Pt 0.01426 0.12159 0.54908 42 Pt 0.07424 -0.05434 0.57747 43 Pt -0.15917 0.12958 0.54688 44 Pt 0.17285 0.14148 0.49306 45 Pt -0.17540 -0.12507 -0.22744 46 Pt -0.05155 0.01085 0.03101 47 Pt -0.01076 -0.01971 0.66770 48 O 0.30077 1.15301 2.61393 49 H -0.09170 -1.02577 -2.10430 50 H 0.93866 -0.37871 -0.09239 51 O 0.81069 -1.54143 -1.67594 52 H 0.73559 0.63478 -0.02395 53 H 3.74068 3.36423 -1.93680 54 O -1.44557 -0.56071 2.34766 55 H -0.77531 -0.25423 0.36218 56 H -0.21623 -0.68875 0.39352 57 O -1.22171 -0.23532 2.01157 58 H -2.13586 1.27711 0.52600 59 O -0.04718 -0.93238 2.03190 60 H 2.08409 -0.43456 1.25130 61 O -3.13972 -3.60866 2.65003 62 H 0.66134 2.45527 2.47123 63 O -2.44450 2.15779 1.80429 64 H 0.89862 -1.28981 0.48175 65 O -0.63959 0.33921 -0.90681 66 H -0.28402 -0.12930 -0.16506 67 H 0.96920 0.05881 0.24447 68 H 1.11981 -0.53215 0.08226 69 H -0.68511 1.25411 -1.23801 70 H -0.37978 0.28823 -0.12013 71 H -1.42335 -0.00477 1.26125 72 O 2.06681 -0.07836 1.33255 73 H 0.30694 -0.75255 -1.45655 74 H -3.14891 0.28215 -0.04814 75 O 0.24959 2.41541 -1.09617 76 H 0.93962 -2.35624 -2.62497 77 H -6.19729 -0.71639 -2.63440 78 O -2.20234 0.32372 -1.95047 79 H -0.47571 -0.23831 -0.60521 80 H 1.20314 -1.03463 -0.71399 81 O 3.68644 1.87196 0.00921 82 H -1.79255 -0.67729 -0.98192 83 O -0.17785 1.82796 -1.46288 84 H -1.39169 -0.53909 -0.18459 85 O 6.50479 2.19553 4.01190 86 H -0.29880 0.85622 -0.70543 87 O -1.61633 -2.90441 -2.31822 88 H -0.32248 -1.37618 0.79573 89 O 0.52506 4.78952 2.97157 90 H 2.38632 -1.20269 -0.03244 91 H -0.52126 -0.06452 0.06390 92 H -0.82799 -1.18272 1.07414 93 H 1.14398 -1.57243 0.58438 94 H 0.51571 -0.17484 -2.59203 95 H -1.11789 -2.15692 -0.03731 96 O -1.34025 -0.55907 -0.41697 97 H 2.78902 -0.08077 -0.06798 98 H -0.17081 0.30407 -0.74904 99 O -1.17767 -2.48661 -6.13499 100 H 0.25547 -0.85868 0.30059 101 H -0.03422 0.24718 -0.12677 102 O -0.71941 -3.65412 1.90354 103 H -0.88536 0.08114 0.64135 104 H -1.75795 2.10119 -1.06208 105 O 0.42621 0.86116 -0.86783 106 H 1.16669 3.70961 5.91690 107 O 0.05535 0.89078 -1.60391 108 H 0.50142 1.07289 0.21317 109 O -2.21463 -0.21667 -1.68015 110 H 0.43736 -2.03188 -0.05052 111 O 1.99849 2.09358 1.18462 112 H -2.37976 -1.37173 0.51926 113 O -1.46697 1.52191 -1.24455 114 H 0.04210 -1.31592 0.73063 115 H -0.77762 -1.76343 0.37812 116 H -0.41884 -0.01461 -0.50031 117 H -0.06793 -0.00733 -0.16202 118 H 1.21831 1.36065 1.84722 119 H 1.00262 -0.39965 -0.86425 120 O -1.55826 -0.13158 0.94359 121 H -0.22018 -0.45080 0.69644 122 H 1.16431 1.46717 -0.40513 123 O 0.39903 -0.07978 1.40911 124 H -0.35738 0.10326 -0.15609 125 H 0.15596 -1.31044 -0.00093 126 O 2.18896 0.44361 0.30064 127 H 0.03927 1.09023 0.51216 128 H -0.64508 -0.39361 -0.23347 129 O -1.63942 -0.95818 0.72438 130 H 2.62619 0.06548 -1.62866 131 O 1.03054 -0.34768 1.51699 132 H -2.40344 0.05771 -1.69599 133 O 0.56603 0.45879 0.37403 134 H 1.26358 -0.16706 -0.20185 135 O -0.12310 0.97520 2.18362 136 H 0.31900 0.65738 -1.02260 137 O -0.81221 -0.54762 -0.54721 138 H -0.45585 0.03265 -0.93399 139 H -2.22277 -0.21131 0.96497 140 H -0.59450 0.33861 -0.49929 141 H 2.30703 -0.09314 0.77067 142 H -0.97519 -0.56637 -0.30496 143 H -0.36611 0.54460 -0.14804 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9341 4.7548 21.2762 49 H 6.1142 5.1444 22.3166 50 H 4.9911 4.2913 21.4705 51 O 1.6066 7.4684 21.2550 52 H 4.7235 7.9167 21.0269 53 H 0.6233 6.2307 21.6151 54 O 1.6384 2.6672 21.4300 55 H -0.5476 5.5924 21.1671 56 H 0.9693 1.1378 21.0791 57 O 4.2631 7.2146 21.4796 58 H 2.4935 7.0175 20.8642 59 O 4.0929 3.0860 21.2428 60 H 3.0425 3.1244 21.0382 61 O -0.0274 5.6723 21.9820 62 H -0.5400 -0.2958 23.1311 63 O 0.3023 0.2710 20.9980 64 H 0.7744 -0.5474 20.8869 65 O 5.8078 0.4490 21.5696 66 H 4.9855 0.9043 21.1184 67 H 2.0153 8.0076 22.0123 68 H 4.8089 6.4555 21.3447 69 H 4.1482 2.5469 22.1538 70 H 1.1377 3.4377 21.0996 71 H 6.5740 0.6304 20.9326 72 O 5.7506 5.2542 23.8359 73 H 6.0005 5.8172 24.6674 74 H 4.8852 5.6145 23.6513 75 O 1.8381 8.1506 23.5974 76 H 5.4230 7.6601 23.2449 77 H -1.2601 2.7068 22.9849 78 O 1.8295 1.6023 23.6472 79 H -0.0909 3.8717 23.0106 80 H 0.7897 1.3680 23.8736 81 O 3.2984 6.2007 23.8270 82 H 2.9384 6.1076 22.8752 83 O 4.2994 2.0444 23.6212 84 H 3.6343 1.3723 23.7800 85 O -0.3608 2.9115 23.2553 86 H -0.1266 -0.4275 24.7541 87 O -0.2933 0.3778 23.9508 88 H 1.4505 -0.5307 23.3989 89 O 5.1960 -1.2057 23.7865 90 H 5.1524 1.5170 23.4574 91 H 1.1980 7.4669 23.7560 92 H 3.7096 7.0811 23.6537 93 H 3.3029 5.1248 25.1217 94 H 1.5796 2.4142 22.5877 95 H 5.5626 -0.4186 23.2944 96 O 6.2325 6.5125 26.1868 97 H 7.2509 6.5909 26.0035 98 H 6.1764 5.7410 26.8925 99 O 0.9114 6.0253 24.9628 100 H 4.1848 8.6281 25.1021 101 H -0.3969 3.6373 26.5152 102 O 2.7005 1.1880 26.0833 103 H -0.0329 3.2803 25.0244 104 H 2.9558 0.1052 26.2217 105 O 3.6264 8.2419 25.8706 106 H 1.1218 6.5451 25.7299 107 O 3.6212 4.3651 25.6668 108 H 3.6793 1.4687 26.2824 109 O 0.3322 3.4341 25.9194 110 H 0.0793 -0.1660 26.4502 111 O 0.1886 -1.0377 25.8582 112 H -0.6455 -1.3632 26.0862 113 O 5.7953 1.3319 25.6675 114 H 5.3861 2.2518 25.5335 115 H 0.4199 5.2554 25.3316 116 H 2.9271 7.7742 25.3734 117 H 3.1501 4.4551 26.4757 118 H 1.8535 2.1906 24.3699 119 H 6.6186 1.5000 25.1910 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H H| | H|H H H H | | OH O HHOO HH H| | |O H OHH H H | | |H HH O H | | H HO OH | | H O| H OH H HH OHO | | H| H H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:11:19 -635.164718 6 106 iter: 2 15:12:34 -1.99 -711.900049 10 156 iter: 3 15:13:48 -1.45 -636.394007 10 147 iter: 4 15:15:01 -1.96 -631.805300 5 117 iter: 5 15:16:11 -2.59 -631.876692 4 88 iter: 6 15:17:20 -2.43 -631.796210 3 60 iter: 7 15:18:32 -2.47 -631.590182 3 90 iter: 8 15:19:41 -2.73 -631.541063 3 61 iter: 9 15:20:50 -2.94 -631.558662 3 55 iter: 10 15:21:59 -2.84 -631.562119 3 69 iter: 11 15:23:08 -2.85 -631.524043 3 55 iter: 12 15:24:13 -3.27 -631.523211 2 10 iter: 13 15:25:20 -3.32 -631.521209 3 30 iter: 14 15:26:26 -3.48 -631.521465 3 16 iter: 15 15:27:32 -3.48 -631.519939 3 25 iter: 16 15:28:38 -3.74 -631.519932 2 10 iter: 17 15:29:43 -3.82 -631.519964 2 11 iter: 18 15:30:49 -3.82 -631.519880 3 17 iter: 19 15:31:55 -3.94 -631.520080 2 11 iter: 20 15:33:00 -3.92 -631.520003 3 18 iter: 21 15:34:06 -4.02 -631.520068 2 12 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +111.865587 Potential: -249.947422 External: +0.000000 XC: -526.781030 Entropy (-ST): -2.828480 Local: +34.757038 ------------------------- Free Energy: -632.934308 Zero Kelvin: -631.520068 Fermi Level: -3.47070 Dipole Moment: [-45.26341424 -22.0422719 1.85936591] Dipole-corrected work function: 1.611333, 5.330065 Forces in eV/Ang: 0 Pt -0.00074 -0.02200 -0.81864 1 Pt 0.01490 -0.01261 -0.75239 2 Pt -0.00927 -0.00914 -0.78826 3 Pt -0.00817 -0.01142 -0.80751 4 Pt -0.00395 -0.01870 -0.79339 5 Pt 0.01286 -0.01516 -0.76117 6 Pt 0.00388 0.01060 -0.80832 7 Pt 0.00282 -0.00652 -0.75817 8 Pt -0.00518 -0.00733 -0.79863 9 Pt -0.00165 -0.01798 -0.79032 10 Pt -0.00104 -0.02451 -0.84457 11 Pt -0.00110 -0.01177 -0.76163 12 Pt -0.02827 0.02358 0.34598 13 Pt 0.01609 0.01530 0.31326 14 Pt 0.02555 0.00288 0.34892 15 Pt 0.01375 0.01411 0.31900 16 Pt 0.00594 -0.00861 0.33514 17 Pt -0.00542 0.01570 0.26348 18 Pt -0.00857 -0.00782 0.31178 19 Pt 0.01964 0.03449 0.32276 20 Pt 0.00106 -0.01587 0.33637 21 Pt 0.01635 0.03722 0.26511 22 Pt 0.02474 -0.00852 0.30536 23 Pt -0.02709 -0.01117 0.36794 24 Pt 0.02203 0.00160 -0.40870 25 Pt 0.06198 0.04622 -0.29114 26 Pt -0.08088 0.02027 -0.28128 27 Pt -0.01488 -0.01718 -0.36134 28 Pt 0.07830 0.03108 -0.27218 29 Pt -0.01891 0.02544 -0.36708 30 Pt 0.06589 0.00784 -0.28066 31 Pt -0.03263 0.05378 -0.36292 32 Pt -0.02803 -0.04137 -0.37692 33 Pt -0.07017 -0.00006 -0.35958 34 Pt 0.02467 -0.04866 -0.36593 35 Pt 0.14648 0.09608 -0.16843 36 Pt -0.37258 0.14938 -0.36059 37 Pt 0.32117 0.09458 0.48160 38 Pt -0.20900 -0.18040 0.23714 39 Pt 0.00894 0.11259 -0.04573 40 Pt 0.13102 -0.13513 0.55792 41 Pt 0.02053 0.12843 0.51957 42 Pt 0.07980 -0.05375 0.57268 43 Pt -0.16577 0.13631 0.53882 44 Pt 0.17247 0.14456 0.53999 45 Pt -0.17818 -0.12375 -0.26529 46 Pt -0.04804 -0.00411 -0.02794 47 Pt -0.01532 -0.01973 0.66177 48 O -0.07715 0.94412 3.09068 49 H 0.10395 -0.99012 -1.90740 50 H 1.84463 -0.26527 -1.18057 51 O 1.03187 -0.76223 -0.33344 52 H 1.51936 1.57377 -0.69208 53 H 2.11996 2.09609 -1.13076 54 O -1.54588 -0.92074 2.34401 55 H -1.72876 -0.74046 -0.19267 56 H -0.99971 -1.48015 -0.39764 57 O -2.88741 0.43280 3.00224 58 H -1.10303 1.08312 0.07632 59 O 0.36587 -0.53928 1.44684 60 H 1.71681 -0.37366 1.43068 61 O -0.82018 -2.10447 3.05531 62 H 0.19108 2.63680 1.79111 63 O -1.92306 3.33811 1.90444 64 H 1.49299 -1.64970 0.15113 65 O -2.19844 0.84839 -1.00540 66 H 2.12235 -0.67831 -0.04303 67 H -0.35272 -0.77099 -0.59392 68 H 1.90276 -2.52095 -1.06715 69 H -0.58694 1.04692 -1.39501 70 H -1.40344 0.23973 -0.33374 71 H -0.89795 0.19517 0.66767 72 O 1.35838 0.04283 0.76456 73 H 0.50968 -0.72549 -0.72651 74 H -2.33867 -0.01491 -0.46097 75 O 1.37338 3.73756 -1.10717 76 H 0.10849 -1.97138 -1.36852 77 H -0.36655 0.47340 -0.49349 78 O -2.42498 -0.86437 -2.87301 79 H -0.60212 -0.80764 -0.77750 80 H 1.33219 -1.03971 -0.85366 81 O 1.77998 -0.10014 -2.16338 82 H -0.38282 -0.54397 1.28591 83 O 3.03766 0.48412 -2.11837 84 H -1.28515 -0.88925 -0.03845 85 O 2.10732 1.64343 2.49642 86 H 0.18088 1.60671 -0.63908 87 O -0.42625 -3.53513 -1.59905 88 H 0.34592 -1.49172 0.42442 89 O 0.00106 2.57793 3.00446 90 H -1.65318 0.42101 0.39755 91 H -1.19025 -1.05577 0.51268 92 H -0.16154 0.22760 -0.12686 93 H 0.26091 -0.37846 0.03896 94 H 0.86438 0.08896 -1.32622 95 H -0.73223 -0.45791 -0.81881 96 O 2.66524 0.15077 -1.53121 97 H -2.45860 -0.72087 0.18793 98 H -0.33804 0.08712 -0.75959 99 O -0.90445 -0.71526 -1.80785 100 H 0.45839 -0.89952 0.21111 101 H -1.07183 0.58725 0.57117 102 O 2.25143 -2.75745 2.42954 103 H -1.39564 -0.20398 -0.45622 104 H -1.68812 2.32433 -1.09938 105 O 0.76016 1.11278 -0.35400 106 H -0.03897 0.70160 1.06935 107 O 1.80030 -0.61886 -2.14100 108 H -1.58887 0.20712 -0.08831 109 O -0.44948 -0.35605 -1.56435 110 H 0.60138 -1.53002 0.41793 111 O 3.58671 2.55229 0.29024 112 H -3.25757 -2.11438 0.51972 113 O -1.90970 1.22797 -0.72264 114 H 0.05199 -1.09912 0.69680 115 H 0.77456 -0.67150 -0.25340 116 H -0.66653 -0.22927 -0.35909 117 H -0.57667 0.38554 1.47662 118 H 1.98448 2.22929 3.08029 119 H 1.02006 -0.43631 -1.10466 120 O -1.61833 -0.21907 0.97764 121 H -0.18802 -0.45198 0.67711 122 H 1.17750 1.48717 -0.37989 123 O 0.40882 -0.07419 1.40758 124 H -0.35514 0.09656 -0.15468 125 H 0.14502 -1.33264 0.01216 126 O 2.17007 0.47174 0.26938 127 H 0.04635 1.08141 0.51729 128 H -0.64473 -0.39134 -0.24236 129 O -1.65238 -0.97034 0.76840 130 H 2.64947 0.07026 -1.62149 131 O 1.02908 -0.32857 1.53380 132 H -2.41106 0.05409 -1.69670 133 O 0.58237 0.45754 0.35834 134 H 1.25572 -0.16620 -0.19482 135 O -0.12413 0.93365 2.13505 136 H 0.30613 0.67632 -0.99149 137 O -0.81158 -0.54032 -0.56699 138 H -0.45242 0.03236 -0.93443 139 H -2.22777 -0.21438 0.95695 140 H -0.57872 0.33609 -0.48483 141 H 2.31428 -0.09463 0.76912 142 H -0.95200 -0.58483 -0.29191 143 H -0.35736 0.54876 -0.14603 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9335 4.7639 21.2791 49 H 6.1239 5.1374 22.3224 50 H 4.9933 4.3054 21.4991 51 O 1.6018 7.4716 21.2510 52 H 4.7312 7.8909 20.9906 53 H 0.6753 6.2464 21.5958 54 O 1.6429 2.6691 21.4382 55 H -0.5520 5.6186 21.1988 56 H 0.9642 1.1822 21.1049 57 O 4.2659 7.2191 21.4784 58 H 2.4452 7.0209 20.8949 59 O 4.0898 3.0856 21.2482 60 H 3.0822 3.1457 21.0356 61 O -0.0335 5.6743 21.9915 62 H -0.5037 -0.2968 23.1638 63 O 0.2957 0.2729 21.0002 64 H 0.8082 -0.5393 20.8733 65 O 5.8148 0.4484 21.5642 66 H 4.9577 0.8807 21.0988 67 H 2.0477 8.0302 22.0057 68 H 4.8124 6.4653 21.3789 69 H 4.1673 2.5552 22.1151 70 H 1.1623 3.4603 21.1065 71 H 6.5606 0.6517 20.9537 72 O 5.7505 5.2569 23.8398 73 H 5.9912 5.8259 24.6408 74 H 4.8424 5.6111 23.6666 75 O 1.8474 8.1637 23.5893 76 H 5.4483 7.6530 23.2017 77 H -1.3295 2.7178 22.9420 78 O 1.8222 1.5968 23.6386 79 H -0.0975 3.8825 23.0156 80 H 0.7728 1.3676 23.8756 81 O 3.3039 6.1889 23.8175 82 H 2.9230 6.0746 22.8163 83 O 4.3048 2.0479 23.6249 84 H 3.6316 1.3659 23.7703 85 O -0.3541 2.9001 23.2457 86 H -0.0910 -0.4447 24.7737 87 O -0.3126 0.3819 23.9432 88 H 1.4812 -0.5225 23.4178 89 O 5.2008 -1.2045 23.7874 90 H 5.1990 1.4929 23.4238 91 H 1.2153 7.5015 23.7527 92 H 3.6505 7.0528 23.6846 93 H 3.3206 5.0880 25.1403 94 H 1.5547 2.3961 22.5173 95 H 5.5428 -0.4944 23.2724 96 O 6.2336 6.5056 26.2005 97 H 7.3136 6.5690 25.9518 98 H 6.1834 5.7248 26.8753 99 O 0.9085 6.0134 24.9532 100 H 4.2074 8.6329 25.1394 101 H -0.3798 3.6560 26.5009 102 O 2.7036 1.1794 26.0912 103 H -0.0420 3.2881 25.0457 104 H 2.9510 0.1144 26.2165 105 O 3.6274 8.2300 25.8727 106 H 1.1199 6.5500 25.8097 107 O 3.6149 4.3777 25.6701 108 H 3.7307 1.5241 26.2979 109 O 0.3160 3.4305 25.9175 110 H 0.0816 -0.1969 26.4457 111 O 0.1911 -1.0433 25.8641 112 H -0.6459 -1.3846 26.1071 113 O 5.7977 1.3497 25.6661 114 H 5.3838 2.2473 25.5369 115 H 0.3905 5.2189 25.3265 116 H 2.9218 7.7608 25.3949 117 H 3.1672 4.4928 26.4720 118 H 1.9107 2.1971 24.3717 119 H 6.6084 1.5096 25.1658 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H | H| H H H | | OH O HHOO HH H| | |O H OHH H H | | |H HH O H | | H HO OH | | H OH H OH H HH OHO | | H| H H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPtH Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:39:25 -635.436991 7 107 iter: 2 15:40:41 -1.93 -738.797873 8 158 iter: 3 15:41:56 -1.39 -641.201517 12 149 iter: 4 15:43:09 -1.83 -631.405790 6 123 iter: 5 15:44:21 -2.44 -631.378923 3 93 iter: 6 15:45:31 -2.42 -631.294628 4 84 iter: 7 15:46:43 -2.48 -631.484235 3 102 iter: 8 15:47:54 -2.41 -631.036966 3 86 iter: 9 15:49:00 -2.94 -631.033799 3 27 iter: 10 15:50:09 -2.96 -631.034202 3 57 iter: 11 15:51:17 -2.97 -631.023078 2 43 iter: 12 15:52:24 -3.17 -631.025241 3 31 iter: 13 15:53:32 -3.14 -631.021244 3 49 iter: 14 15:54:40 -3.24 -631.016597 3 44 iter: 15 15:55:45 -3.43 -631.015833 3 12 iter: 16 15:56:51 -3.54 -631.015484 3 21 iter: 17 15:57:56 -3.58 -631.014888 2 12 iter: 18 15:59:03 -3.78 -631.014728 2 22 iter: 19 16:00:09 -3.77 -631.015295 3 21 iter: 20 16:01:15 -3.65 -631.014280 2 24 iter: 21 16:02:20 -4.06 -631.014264 2 12 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +107.424321 Potential: -246.508132 External: +0.000000 XC: -525.239886 Entropy (-ST): -2.828471 Local: +34.723669 ------------------------- Free Energy: -632.428499 Zero Kelvin: -631.014264 Fermi Level: -3.51549 Dipole Moment: [-45.7221753 -21.68975014 1.81930199] Dipole-corrected work function: 1.696190, 5.334794 Forces in eV/Ang: 0 Pt -0.00073 -0.01806 -0.82130 1 Pt 0.01498 -0.00829 -0.75528 2 Pt -0.00926 -0.00522 -0.79074 3 Pt -0.00790 -0.00736 -0.80966 4 Pt -0.00413 -0.01483 -0.79581 5 Pt 0.01259 -0.01115 -0.76379 6 Pt 0.00334 0.00771 -0.81077 7 Pt 0.00343 -0.00979 -0.76023 8 Pt -0.00552 -0.01080 -0.80009 9 Pt -0.00141 -0.02189 -0.79319 10 Pt -0.00161 -0.02909 -0.84869 11 Pt -0.00097 -0.01546 -0.76395 12 Pt -0.02792 0.03281 0.34528 13 Pt 0.01633 0.02355 0.31389 14 Pt 0.02507 0.01014 0.34711 15 Pt 0.01255 0.01681 0.31681 16 Pt 0.00595 -0.00406 0.33618 17 Pt -0.00526 0.01808 0.26270 18 Pt -0.00889 -0.01645 0.31150 19 Pt 0.01967 0.02773 0.32138 20 Pt 0.00041 -0.02550 0.33591 21 Pt 0.01612 0.03329 0.26505 22 Pt 0.02617 -0.00943 0.30364 23 Pt -0.02756 -0.01442 0.36476 24 Pt 0.02027 0.00979 -0.41139 25 Pt 0.06005 0.05529 -0.29769 26 Pt -0.07758 0.02790 -0.28666 27 Pt -0.01651 -0.02130 -0.36430 28 Pt 0.07696 0.02838 -0.27757 29 Pt -0.01805 0.02448 -0.37054 30 Pt 0.06439 -0.00219 -0.28546 31 Pt -0.03356 0.04396 -0.37030 32 Pt -0.02743 -0.05087 -0.37919 33 Pt -0.07252 0.00381 -0.36022 34 Pt 0.02626 -0.04740 -0.36713 35 Pt 0.14986 0.10065 -0.16528 36 Pt -0.36328 0.17612 -0.25849 37 Pt 0.32354 0.09408 0.49264 38 Pt -0.21873 -0.17971 0.23350 39 Pt 0.01173 0.12029 -0.06149 40 Pt 0.12693 -0.13785 0.50887 41 Pt 0.02021 0.13506 0.49126 42 Pt 0.08944 -0.05534 0.57050 43 Pt -0.16545 0.13424 0.55945 44 Pt 0.16169 0.13410 0.53316 45 Pt -0.17817 -0.13726 -0.32453 46 Pt -0.05046 -0.02188 -0.03238 47 Pt -0.01886 -0.02205 0.65334 48 O -0.19094 0.77689 3.13774 49 H 0.33688 -0.90632 -1.79514 50 H 1.90031 -0.13955 -1.54337 51 O 0.54009 0.18575 0.85831 52 H 1.39031 1.55771 -1.61331 53 H 1.00188 0.39634 0.37907 54 O -1.77039 -0.78068 1.62716 55 H -2.34933 -0.82335 -1.51714 56 H -1.09120 -2.02280 -0.99146 57 O -3.13471 0.79012 3.07107 58 H -1.21275 0.46852 0.13685 59 O 1.23210 0.12534 0.39229 60 H 0.08780 -0.28709 1.30940 61 O 2.29161 -0.15981 2.72972 62 H 0.76885 2.15682 0.68317 63 O -0.97478 2.93452 1.78027 64 H 1.75534 -0.86423 -0.08677 65 O -3.47553 0.85554 -0.52613 66 H 2.78897 -0.71210 0.15368 67 H -1.44516 -1.03696 -0.96888 68 H 2.25166 -2.94435 -1.06440 69 H -0.13760 0.46615 -0.53789 70 H -0.92704 -0.06408 -0.23276 71 H 0.28680 0.29589 -0.50339 72 O -0.28896 0.22734 -0.24257 73 H 0.56388 -0.45763 0.43143 74 H 0.09209 -0.58916 -0.39285 75 O 2.19052 3.94000 -0.98907 76 H -0.26463 -0.72950 0.16032 77 H 1.44068 0.91591 0.44972 78 O -2.23252 -0.49480 -1.89002 79 H -0.56137 -1.17729 -0.78817 80 H 1.10171 -0.87472 -0.78356 81 O 0.19180 -2.69066 -2.99060 82 H 0.78187 -0.18299 3.29732 83 O 4.24395 -0.58547 -2.40206 84 H -0.94597 -0.55884 0.03572 85 O -0.81922 1.52340 1.35361 86 H 0.33334 1.97621 -0.98335 87 O 0.58196 -3.39663 -0.68088 88 H -0.03211 -0.86929 0.18019 89 O -0.57350 -1.31500 2.91862 90 H -2.48893 1.36786 -0.02467 91 H -2.12060 -2.07101 0.76741 92 H 1.29547 2.28394 -0.63560 93 H -1.16011 2.08099 -1.37805 94 H 0.18762 0.21892 -1.64053 95 H 0.28978 2.08382 -1.99360 96 O 4.25087 0.62873 -2.44270 97 H -2.87155 -0.98062 0.53081 98 H -0.41768 -0.11039 -0.68708 99 O -0.86215 0.41587 1.50307 100 H 0.14078 -0.90862 0.58411 101 H -1.75927 0.84747 1.32016 102 O 3.57496 -1.69966 2.56611 103 H -1.77002 -0.50065 -2.04935 104 H -1.40135 2.31848 -0.88413 105 O 0.81993 1.11637 0.03616 106 H -0.77993 -1.31186 -1.31719 107 O 3.33976 -2.98959 -1.31450 108 H -4.27876 -1.06724 -0.26761 109 O 1.22070 -0.56205 -1.35837 110 H 0.51411 -0.53700 0.91970 111 O 3.10364 1.74838 -0.18304 112 H -2.59355 -1.72856 0.11744 113 O -1.55616 0.50223 -0.39033 114 H -0.11659 -0.43243 0.49886 115 H 0.89601 0.56231 -0.64323 116 H -0.45663 -0.18856 -0.23262 117 H -1.15144 0.46480 2.38035 118 H 0.53495 1.37099 1.99303 119 H 0.74315 -0.54553 -0.53774 120 O -1.67523 -0.31958 0.99616 121 H -0.15469 -0.44875 0.65788 122 H 1.19158 1.51746 -0.34778 123 O 0.42398 -0.06887 1.41455 124 H -0.35665 0.09109 -0.15280 125 H 0.13271 -1.35055 0.02578 126 O 2.16424 0.49567 0.23515 127 H 0.05065 1.07413 0.52305 128 H -0.65095 -0.39413 -0.25140 129 O -1.66000 -0.98548 0.83261 130 H 2.67728 0.07798 -1.61730 131 O 1.01977 -0.31342 1.54779 132 H -2.41723 0.05249 -1.69037 133 O 0.60195 0.44602 0.35282 134 H 1.25657 -0.16505 -0.19137 135 O -0.10540 0.88031 2.13056 136 H 0.28501 0.70318 -0.95118 137 O -0.81841 -0.52687 -0.57342 138 H -0.44627 0.02423 -0.93563 139 H -2.23387 -0.21770 0.94942 140 H -0.57857 0.34623 -0.49619 141 H 2.32256 -0.09779 0.76383 142 H -0.94560 -0.59872 -0.26601 143 H -0.34929 0.56097 -0.14849 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9328 4.7734 21.2839 49 H 6.1370 5.1221 22.3112 50 H 5.0137 4.3183 21.5128 51 O 1.5975 7.4749 21.2476 52 H 4.7522 7.8804 20.9395 53 H 0.7366 6.2661 21.5805 54 O 1.6462 2.6705 21.4473 55 H -0.5786 5.6370 21.2160 56 H 0.9489 1.2073 21.1212 57 O 4.2667 7.2241 21.4791 58 H 2.3858 7.0291 20.9268 59 O 4.0874 3.0853 21.2538 60 H 3.1226 3.1644 21.0457 61 O -0.0382 5.6761 22.0026 62 H -0.4602 -0.2770 23.2029 63 O 0.2885 0.2766 21.0034 64 H 0.8586 -0.5393 20.8591 65 O 5.8195 0.4483 21.5586 66 H 4.9570 0.8508 21.0809 67 H 2.0662 8.0429 21.9901 68 H 4.8376 6.4472 21.4028 69 H 4.1851 2.5681 22.0718 70 H 1.1780 3.4824 21.1114 71 H 6.5503 0.6759 20.9700 72 O 5.7503 5.2597 23.8434 73 H 5.9876 5.8305 24.6188 74 H 4.8012 5.6025 23.6781 75 O 1.8580 8.1792 23.5807 76 H 5.4710 7.6393 23.1606 77 H -1.3843 2.7377 22.9040 78 O 1.8137 1.5910 23.6289 79 H -0.1092 3.8822 23.0132 80 H 0.7667 1.3591 23.8703 81 O 3.3095 6.1755 23.8063 82 H 2.9154 6.0403 22.7895 83 O 4.3128 2.0512 23.6272 84 H 3.6201 1.3546 23.7613 85 O -0.3480 2.8898 23.2370 86 H -0.0523 -0.4427 24.7839 87 O -0.3314 0.3839 23.9353 88 H 1.5115 -0.5223 23.4386 89 O 5.2052 -1.2041 23.7902 90 H 5.2216 1.4824 23.3904 91 H 1.2125 7.5164 23.7570 92 H 3.6044 7.0469 23.7095 93 H 3.3272 5.0716 25.1457 94 H 1.5319 2.3805 22.4320 95 H 5.5261 -0.5495 23.2317 96 O 6.2373 6.4992 26.2126 97 H 7.3486 6.5383 25.9059 98 H 6.1866 5.7080 26.8519 99 O 0.9051 6.0018 24.9446 100 H 4.2313 8.6292 25.1821 101 H -0.3795 3.6829 26.4996 102 O 2.7089 1.1699 26.1006 103 H -0.0677 3.2915 25.0475 104 H 2.9331 0.1459 26.2031 105 O 3.6289 8.2189 25.8749 106 H 1.1108 6.5426 25.8764 107 O 3.6107 4.3883 25.6727 108 H 3.7411 1.5691 26.3110 109 O 0.3006 3.4266 25.9148 110 H 0.0889 -0.2324 26.4502 111 O 0.1954 -1.0479 25.8699 112 H -0.6708 -1.4219 26.1291 113 O 5.7991 1.3677 25.6645 114 H 5.3805 2.2391 25.5454 115 H 0.3701 5.1883 25.3156 116 H 2.9124 7.7459 25.4143 117 H 3.1733 4.5349 26.4913 118 H 1.9727 2.2170 24.3926 119 H 6.6055 1.5142 25.1359 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H | H| H H H | | OH O HHOO HH H| | |O H OHH H H | | |H HH O H | | H HO O | | H OH H O H H OHO | | H| HH H O O H | | HO H O | | H | Pt OPt Pt | |O Pt | PPtH Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:07:38 -632.815916 7 90 iter: 2 16:08:53 -2.08 -683.612141 6 149 iter: 3 16:10:07 -1.52 -633.226469 9 142 iter: 4 16:11:20 -2.07 -630.857818 4 111 iter: 5 16:12:29 -2.61 -630.975829 4 67 iter: 6 16:13:36 -2.43 -630.858022 4 36 iter: 7 16:14:47 -2.51 -630.679295 3 86 iter: 8 16:15:56 -2.73 -630.630440 3 63 iter: 9 16:17:02 -2.98 -630.619110 3 27 iter: 10 16:18:09 -3.13 -630.617254 2 36 iter: 11 16:19:17 -3.22 -630.620190 3 39 iter: 12 16:20:23 -3.17 -630.612276 3 28 iter: 13 16:21:31 -3.43 -630.612007 3 35 iter: 14 16:22:37 -3.52 -630.611869 3 22 iter: 15 16:23:43 -3.52 -630.610714 3 24 iter: 16 16:24:48 -3.74 -630.610652 2 9 iter: 17 16:25:54 -3.82 -630.610526 2 10 iter: 18 16:26:59 -3.85 -630.610913 2 11 iter: 19 16:28:05 -3.80 -630.610800 3 17 iter: 20 16:29:10 -3.93 -630.610819 2 9 iter: 21 16:30:16 -4.04 -630.610897 2 13 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +102.849650 Potential: -243.063243 External: +0.000000 XC: -523.544226 Entropy (-ST): -2.827535 Local: +34.560690 ------------------------- Free Energy: -632.024665 Zero Kelvin: -630.610897 Fermi Level: -3.61984 Dipole Moment: [-46.21112499 -21.34118719 1.73073423] Dipole-corrected work function: 1.889103, 5.350572 Forces in eV/Ang: 0 Pt -0.00050 -0.02096 -0.82646 1 Pt 0.01517 -0.01103 -0.76102 2 Pt -0.00951 -0.00874 -0.79485 3 Pt -0.00814 -0.01083 -0.81581 4 Pt -0.00433 -0.01875 -0.80368 5 Pt 0.01299 -0.01441 -0.77020 6 Pt 0.00278 0.01047 -0.81869 7 Pt 0.00396 -0.00645 -0.76694 8 Pt -0.00577 -0.00748 -0.80623 9 Pt -0.00102 -0.01882 -0.79825 10 Pt -0.00212 -0.02668 -0.85653 11 Pt -0.00092 -0.01262 -0.76899 12 Pt -0.02822 0.02546 0.33755 13 Pt 0.01639 0.01610 0.30888 14 Pt 0.02546 0.00206 0.33945 15 Pt 0.01138 0.01356 0.30614 16 Pt 0.00613 -0.00662 0.32851 17 Pt -0.00452 0.01353 0.25557 18 Pt -0.01051 -0.01009 0.30480 19 Pt 0.01847 0.03618 0.31470 20 Pt 0.00205 -0.01894 0.32810 21 Pt 0.01601 0.03648 0.25873 22 Pt 0.02680 -0.00580 0.29711 23 Pt -0.02737 -0.01139 0.35507 24 Pt 0.01977 0.00105 -0.41554 25 Pt 0.06015 0.04773 -0.30344 26 Pt -0.07779 0.01943 -0.28928 27 Pt -0.01663 -0.02182 -0.36516 28 Pt 0.07496 0.02711 -0.28044 29 Pt -0.01726 0.02569 -0.37309 30 Pt 0.06261 0.00497 -0.29080 31 Pt -0.03281 0.05212 -0.37502 32 Pt -0.02949 -0.04222 -0.37992 33 Pt -0.07386 0.00463 -0.36152 34 Pt 0.02841 -0.04934 -0.36637 35 Pt 0.15210 0.10071 -0.16878 36 Pt -0.34048 0.18524 -0.16760 37 Pt 0.31186 0.09958 0.48070 38 Pt -0.22542 -0.18459 0.20542 39 Pt 0.00439 0.11414 -0.06386 40 Pt 0.12789 -0.14190 0.46760 41 Pt 0.02213 0.14141 0.47662 42 Pt 0.09316 -0.05215 0.60135 43 Pt -0.16905 0.13749 0.53969 44 Pt 0.15725 0.11987 0.47625 45 Pt -0.19990 -0.14221 -0.43146 46 Pt -0.04521 -0.02889 -0.01741 47 Pt -0.00904 -0.02169 0.63870 48 O 0.04093 0.72654 2.80620 49 H 0.51886 -0.70469 -1.54784 50 H 0.96654 -0.15097 -1.30629 51 O -1.10341 1.27243 1.90203 52 H 0.14302 0.64526 -0.37523 53 H -1.94678 -0.60180 1.52208 54 O -1.93756 -0.14278 -0.01347 55 H -1.53861 -0.48965 -1.63002 56 H -0.86587 -1.96898 -0.99654 57 O -1.46877 0.33822 2.13505 58 H 1.91631 -0.80151 -0.69934 59 O 2.33464 1.04404 -1.04466 60 H -0.31359 -0.26388 1.08246 61 O 3.73207 0.78631 1.57148 62 H 0.03788 0.76418 0.03187 63 O 0.30228 1.76154 1.43055 64 H -0.25360 0.47821 -0.15129 65 O -4.01438 0.61683 0.02701 66 H 2.72081 -0.71124 0.52131 67 H -1.38029 -0.95247 -0.74918 68 H 1.71195 -1.62222 -0.26993 69 H 0.23699 -0.58482 1.86403 70 H -0.26218 -0.32180 0.01255 71 H 1.29406 0.27336 -1.29808 72 O -1.40637 0.12986 -1.09759 73 H 0.61505 -0.09512 0.94965 74 H 0.26706 -0.85503 -0.17021 75 O 1.70046 2.23096 -0.47078 76 H -0.18646 0.24273 0.56023 77 H 4.04365 0.91753 0.28858 78 O -1.34962 0.51499 0.07589 79 H -0.51530 -1.23004 -0.68734 80 H 1.05739 -0.61599 -0.51584 81 O -0.22755 -3.87680 -2.98881 82 H 1.30707 0.32840 3.12958 83 O 4.15558 -1.45548 -2.48111 84 H -0.50786 0.16025 0.06475 85 O -2.30408 1.70085 0.69069 86 H -0.98084 1.98112 -1.21078 87 O 1.47156 -2.30078 0.73792 88 H -1.19253 0.24213 0.34280 89 O -0.69107 -3.62962 2.48113 90 H -2.46065 1.66605 0.42087 91 H -1.55536 -1.65700 0.59307 92 H 0.51135 3.26364 -0.24360 93 H -1.90834 3.49135 -2.46033 94 H -0.50654 0.14256 0.72925 95 H 1.13476 3.69504 -1.98971 96 O 4.64156 0.97884 -3.05325 97 H -4.20640 -0.76410 1.49595 98 H -0.44519 -0.26654 -0.09934 99 O -1.10703 0.78585 2.92448 100 H -0.52743 -0.85809 -0.57911 101 H -1.85481 0.74925 1.45498 102 O 3.59398 -0.37162 2.24962 103 H -1.14977 -0.56258 -2.16195 104 H -0.66892 1.75603 -0.38898 105 O 0.56162 0.82163 0.44489 106 H -0.81313 -2.00437 -2.94527 107 O 3.49604 -4.18825 0.53160 108 H -4.59432 -1.32210 -0.47033 109 O 1.60374 -0.56680 -1.38719 110 H 0.25932 0.21834 1.27027 111 O 1.33158 0.19128 -0.35436 112 H -1.21324 -0.69304 -0.22164 113 O -0.72359 -0.37431 -0.36290 114 H -0.36644 0.51078 0.16481 115 H 0.75344 1.19004 -0.69899 116 H 0.06438 0.07702 -0.43229 117 H -0.80213 0.15896 1.46633 118 H 1.06891 -0.39273 -0.14467 119 H 0.23108 -0.61402 -0.03339 120 O -1.71808 -0.41382 1.01580 121 H -0.12540 -0.43981 0.64021 122 H 1.20256 1.54614 -0.32261 123 O 0.42381 -0.07725 1.39088 124 H -0.35934 0.08848 -0.15015 125 H 0.12116 -1.35360 0.03651 126 O 2.17599 0.51685 0.17838 127 H 0.05606 1.06291 0.52276 128 H -0.66399 -0.40049 -0.25997 129 O -1.64854 -1.00327 0.90524 130 H 2.70346 0.08518 -1.61664 131 O 1.00395 -0.31627 1.52402 132 H -2.42268 0.05801 -1.67511 133 O 0.61316 0.45097 0.32162 134 H 1.25977 -0.16266 -0.19596 135 O -0.08828 0.82715 2.15925 136 H 0.26156 0.72698 -0.91487 137 O -0.82371 -0.52173 -0.59751 138 H -0.43982 0.01785 -0.94013 139 H -2.23976 -0.22335 0.94772 140 H -0.59690 0.36673 -0.52832 141 H 2.32745 -0.10213 0.75830 142 H -0.96265 -0.59957 -0.25031 143 H -0.33704 0.58085 -0.15994 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9321 4.7833 21.2903 49 H 6.1549 5.1003 22.2853 50 H 5.0434 4.3299 21.5142 51 O 1.5925 7.4789 21.2454 52 H 4.7746 7.8765 20.8851 53 H 0.7790 6.2801 21.5799 54 O 1.6483 2.6718 21.4564 55 H -0.6196 5.6508 21.2176 56 H 0.9255 1.2136 21.1280 57 O 4.2666 7.2292 21.4810 58 H 2.3452 7.0298 20.9520 59 O 4.0865 3.0856 21.2587 60 H 3.1598 3.1806 21.0661 61 O -0.0406 5.6785 22.0146 62 H -0.4165 -0.2497 23.2422 63 O 0.2815 0.2813 21.0074 64 H 0.9064 -0.5344 20.8437 65 O 5.8219 0.4486 21.5531 66 H 4.9822 0.8145 21.0682 67 H 2.0715 8.0468 21.9675 68 H 4.8790 6.4139 21.4241 69 H 4.2052 2.5755 22.0466 70 H 1.1912 3.5015 21.1164 71 H 6.5524 0.7028 20.9740 72 O 5.7492 5.2625 23.8464 73 H 5.9899 5.8344 24.6060 74 H 4.7627 5.5860 23.6881 75 O 1.8695 8.1959 23.5718 76 H 5.4919 7.6282 23.1252 77 H -1.4002 2.7665 22.8690 78 O 1.8044 1.5856 23.6194 79 H -0.1256 3.8705 23.0044 80 H 0.7708 1.3450 23.8603 81 O 3.3149 6.1599 23.7934 82 H 2.9203 6.0097 22.7929 83 O 4.3231 2.0535 23.6280 84 H 3.6039 1.3451 23.7530 85 O -0.3432 2.8806 23.2287 86 H -0.0232 -0.4215 24.7826 87 O -0.3493 0.3846 23.9280 88 H 1.5303 -0.5196 23.4626 89 O 5.2092 -1.2059 23.7944 90 H 5.2207 1.4881 23.3614 91 H 1.1949 7.5157 23.7670 92 H 3.5635 7.0723 23.7319 93 H 3.3157 5.0889 25.1277 94 H 1.5045 2.3666 22.3544 95 H 5.5204 -0.5687 23.1724 96 O 6.2438 6.4935 26.2228 97 H 7.3432 6.5007 25.8746 98 H 6.1855 5.6889 26.8278 99 O 0.9011 5.9909 24.9378 100 H 4.2501 8.6177 25.2192 101 H -0.3968 3.7171 26.5122 102 O 2.7163 1.1602 26.1113 103 H -0.1041 3.2896 25.0288 104 H 2.9089 0.1942 26.1862 105 O 3.6308 8.2083 25.8773 106 H 1.0941 6.5164 25.9148 107 O 3.6086 4.3965 25.6755 108 H 3.7076 1.6015 26.3195 109 O 0.2862 3.4224 25.9113 110 H 0.0987 -0.2654 26.4668 111 O 0.2006 -1.0523 25.8754 112 H -0.7070 -1.4655 26.1490 113 O 5.8001 1.3854 25.6627 114 H 5.3739 2.2360 25.5554 115 H 0.3571 5.1694 25.2981 116 H 2.9037 7.7321 25.4294 117 H 3.1718 4.5785 26.5246 118 H 2.0445 2.2332 24.4122 119 H 6.6049 1.5131 25.1060 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H | H| H H H | | OH O HHOO HH H| | |O H OHH H H | | |H HH O H | | H HO O | | H OH H O H H OHO | | H| H H O O H | | HO H H | | H | Pt OPt Pt | |O Pt | PPtH Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:35:34 -631.231637 7 96 iter: 2 16:36:48 -2.37 -636.441877 3 123 iter: 3 16:38:01 -1.91 -631.163300 3 123 iter: 4 16:39:12 -2.35 -630.825287 4 88 iter: 5 16:40:19 -2.57 -630.661900 6 43 iter: 6 16:41:28 -2.65 -630.582407 4 64 iter: 7 16:42:35 -2.86 -630.578742 3 29 iter: 8 16:43:45 -2.87 -630.609584 2 74 iter: 9 16:44:56 -2.78 -630.649138 3 84 iter: 10 16:46:06 -2.70 -630.564403 3 76 iter: 11 16:47:12 -3.04 -630.550488 3 28 iter: 12 16:48:18 -3.29 -630.552593 3 22 iter: 13 16:49:25 -3.25 -630.548334 3 31 iter: 14 16:50:31 -3.49 -630.549166 3 17 iter: 15 16:51:39 -3.41 -630.552412 2 51 iter: 16 16:52:47 -3.35 -630.547879 2 38 iter: 17 16:53:52 -3.63 -630.546567 3 17 iter: 18 16:54:58 -3.86 -630.546285 3 16 iter: 19 16:56:04 -3.98 -630.546269 2 13 iter: 20 16:57:10 -3.98 -630.546222 3 15 iter: 21 16:58:15 -4.19 -630.546445 2 10 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +96.152681 Potential: -237.958027 External: +0.000000 XC: -521.799382 Entropy (-ST): -2.826834 Local: +34.471700 ------------------------- Free Energy: -631.959862 Zero Kelvin: -630.546445 Fermi Level: -3.74443 Dipole Moment: [-46.42811494 -20.8727855 1.61658441] Dipole-corrected work function: 2.127845, 5.361013 Forces in eV/Ang: 0 Pt -0.00052 -0.02060 -0.81655 1 Pt 0.01553 -0.01032 -0.75047 2 Pt -0.00952 -0.00888 -0.78341 3 Pt -0.00777 -0.00891 -0.80257 4 Pt -0.00419 -0.01696 -0.79370 5 Pt 0.01263 -0.01263 -0.75923 6 Pt 0.00195 0.01018 -0.80895 7 Pt 0.00492 -0.00569 -0.75598 8 Pt -0.00610 -0.00701 -0.79400 9 Pt -0.00131 -0.01969 -0.78765 10 Pt -0.00250 -0.02853 -0.84625 11 Pt -0.00035 -0.01354 -0.75872 12 Pt -0.02767 0.02672 0.35088 13 Pt 0.01603 0.01775 0.32589 14 Pt 0.02524 0.00361 0.35396 15 Pt 0.01089 0.01470 0.31900 16 Pt 0.00676 -0.00482 0.34240 17 Pt -0.00448 0.01518 0.27119 18 Pt -0.01110 -0.01199 0.31978 19 Pt 0.01770 0.03525 0.32965 20 Pt 0.00207 -0.01941 0.34177 21 Pt 0.01648 0.03505 0.27403 22 Pt 0.02748 -0.00717 0.31248 23 Pt -0.02744 -0.01254 0.36754 24 Pt 0.01984 0.00441 -0.40609 25 Pt 0.05842 0.05006 -0.29783 26 Pt -0.07688 0.01972 -0.28201 27 Pt -0.01771 -0.02211 -0.35670 28 Pt 0.07118 0.02742 -0.27551 29 Pt -0.01349 0.02738 -0.36643 30 Pt 0.06033 0.00181 -0.28449 31 Pt -0.03154 0.05049 -0.36718 32 Pt -0.03057 -0.04186 -0.36997 33 Pt -0.07566 0.00543 -0.35257 34 Pt 0.02979 -0.05170 -0.35735 35 Pt 0.15382 0.09910 -0.16220 36 Pt -0.33502 0.19435 -0.10122 37 Pt 0.30462 0.10195 0.52436 38 Pt -0.22215 -0.17753 0.22158 39 Pt 0.01258 0.11848 -0.00945 40 Pt 0.11923 -0.12975 0.50866 41 Pt 0.01372 0.13526 0.51174 42 Pt 0.09548 -0.05262 0.62683 43 Pt -0.16234 0.13233 0.58702 44 Pt 0.14393 0.09431 0.40810 45 Pt -0.18929 -0.14698 -0.43936 46 Pt -0.05450 -0.03858 0.05494 47 Pt -0.00153 -0.02292 0.63261 48 O 0.57321 0.80409 1.86371 49 H 0.42761 -0.24940 -1.36991 50 H 0.01185 -0.33557 -1.09575 51 O -2.78722 2.19335 2.41099 52 H -0.92820 -0.30070 0.29745 53 H -2.33533 -1.04935 1.76174 54 O -1.62554 1.03739 -2.89663 55 H 0.38635 -0.15309 -0.48546 56 H -1.01510 -1.99629 -0.93586 57 O 0.51635 -0.47851 1.01517 58 H 3.51199 -1.96262 -2.04267 59 O 3.93065 1.68031 -2.10410 60 H -1.55474 -0.26582 0.42327 61 O 3.56839 1.07860 -0.15585 62 H -1.10333 -1.26284 -2.32367 63 O 1.33851 0.83039 1.01255 64 H -0.75587 1.30948 -0.02654 65 O -3.28428 0.33902 0.26195 66 H 2.02472 -0.69795 0.62483 67 H -1.20067 -0.68123 0.16182 68 H -0.49402 0.44114 0.18563 69 H 0.20410 -1.41779 2.79916 70 H 0.19208 -0.58840 0.26259 71 H 1.24487 0.21927 -1.23172 72 O -2.11458 -0.03831 -1.67066 73 H 0.66211 0.12421 0.97016 74 H 0.71510 -0.77680 0.13086 75 O 0.46069 -0.21214 0.23818 76 H -0.31437 0.85334 1.91119 77 H 4.48780 0.90049 1.07170 78 O -0.09909 1.30227 1.33783 79 H -0.61453 -0.96533 -0.46205 80 H 1.10350 -0.36620 -0.16446 81 O 0.31910 -2.73151 -2.67378 82 H 1.17018 0.38644 2.95490 83 O 3.54639 -2.01365 -2.49872 84 H 0.05552 0.79864 0.06377 85 O -2.93197 1.75044 0.19715 86 H -1.50641 1.71147 -1.02215 87 O 1.78757 -0.29087 2.87956 88 H -1.60338 1.24695 0.74953 89 O 0.10004 -3.21494 0.57679 90 H -2.39601 1.51685 1.20824 91 H -0.14715 -0.31756 0.03513 92 H 0.93846 2.01386 0.14274 93 H -1.16727 2.21179 -1.62873 94 H -0.67496 -0.34184 2.97176 95 H 0.66785 2.82080 -1.80608 96 O 4.46247 1.23516 -3.26021 97 H -3.96292 -0.50148 1.00339 98 H -0.42968 -0.28784 0.79096 99 O -1.29291 0.96056 3.44869 100 H -0.76705 -0.75362 -1.26493 101 H -1.32860 0.52258 0.82090 102 O 2.80826 1.92718 1.66187 103 H -0.18278 -0.39349 -0.65604 104 H 0.66290 -0.54524 0.27754 105 O 0.05974 0.47585 0.79486 106 H -0.35022 -1.90292 -2.88548 107 O 2.30035 -2.88545 1.20083 108 H -3.70900 -1.49350 -0.59454 109 O 0.44292 -0.39649 -1.57107 110 H 0.03493 0.54057 1.20898 111 O -0.35666 -1.21889 -0.50500 112 H 0.95692 -0.06482 -0.37245 113 O 0.08030 -1.12270 -0.34749 114 H -0.47031 1.27835 -0.22412 115 H 0.75647 1.12437 -0.34134 116 H 0.53346 0.37509 -0.75550 117 H 0.08856 0.22963 0.51170 118 H -0.94002 -1.66383 -1.94513 119 H -0.32305 -0.59054 -0.28991 120 O -1.73251 -0.48453 1.00487 121 H -0.10473 -0.42525 0.62445 122 H 1.20680 1.56545 -0.30511 123 O 0.43179 -0.08110 1.39856 124 H -0.36439 0.08782 -0.14358 125 H 0.11385 -1.34380 0.04443 126 O 2.20028 0.52040 0.14606 127 H 0.05963 1.05053 0.51838 128 H -0.67782 -0.40402 -0.26712 129 O -1.62475 -1.02395 0.97806 130 H 2.71836 0.09245 -1.61733 131 O 0.98841 -0.33013 1.50815 132 H -2.42388 0.06976 -1.65012 133 O 0.61700 0.44020 0.31903 134 H 1.26120 -0.15784 -0.20362 135 O -0.05219 0.80091 2.20653 136 H 0.24793 0.74060 -0.88503 137 O -0.83718 -0.51212 -0.59908 138 H -0.43379 0.01175 -0.94563 139 H -2.23956 -0.22623 0.94836 140 H -0.62847 0.38746 -0.56449 141 H 2.32591 -0.10639 0.74583 142 H -1.00567 -0.58383 -0.24618 143 H -0.32718 0.60696 -0.17589 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9317 4.7936 21.2978 49 H 6.1768 5.0765 22.2466 50 H 5.0729 4.3384 21.5050 51 O 1.5859 7.4843 21.2446 52 H 4.7879 7.8698 20.8339 53 H 0.7988 6.2842 21.5961 54 O 1.6495 2.6737 21.4636 55 H -0.6568 5.6633 21.2146 56 H 0.8924 1.2010 21.1259 57 O 4.2669 7.2340 21.4836 58 H 2.3382 7.0119 20.9575 59 O 4.0880 3.0869 21.2623 60 H 3.1819 3.1944 21.0905 61 O -0.0409 5.6815 22.0264 62 H -0.3837 -0.2346 23.2591 63 O 0.2754 0.2866 21.0121 64 H 0.9466 -0.5170 20.8281 65 O 5.8223 0.4491 21.5477 66 H 5.0266 0.7719 21.0616 67 H 2.0651 8.0442 21.9466 68 H 4.9154 6.3852 21.4471 69 H 4.2270 2.5696 22.0483 70 H 1.2061 3.5151 21.1240 71 H 6.5663 0.7318 20.9661 72 O 5.7468 5.2654 23.8484 73 H 5.9984 5.8395 24.6026 74 H 4.7312 5.5623 23.6993 75 O 1.8813 8.2124 23.5632 76 H 5.5095 7.6255 23.1083 77 H -1.3733 2.8039 22.8445 78 O 1.7950 1.5811 23.6106 79 H -0.1480 3.8497 22.9913 80 H 0.7853 1.3276 23.8487 81 O 3.3205 6.1427 23.7789 82 H 2.9363 5.9830 22.8244 83 O 4.3356 2.0546 23.6273 84 H 3.5882 1.3434 23.7454 85 O -0.3403 2.8724 23.2207 86 H -0.0087 -0.3840 24.7716 87 O -0.3659 0.3850 23.9223 88 H 1.5335 -0.5049 23.4936 89 O 5.2132 -1.2095 23.7990 90 H 5.1968 1.5084 23.3440 91 H 1.1758 7.5120 23.7772 92 H 3.5317 7.1170 23.7556 93 H 3.2930 5.1274 25.0943 94 H 1.4707 2.3497 22.3054 95 H 5.5209 -0.5607 23.0961 96 O 6.2529 6.4885 26.2310 97 H 7.3000 6.4586 25.8530 98 H 6.1803 5.6674 26.8114 99 O 0.8963 5.9805 24.9331 100 H 4.2614 8.5991 25.2439 101 H -0.4269 3.7561 26.5326 102 O 2.7253 1.1518 26.1229 103 H -0.1423 3.2841 25.0039 104 H 2.8911 0.2372 26.1721 105 O 3.6327 8.1981 25.8803 106 H 1.0739 6.4723 25.9254 107 O 3.6079 4.4028 25.6791 108 H 3.6388 1.6196 26.3223 109 O 0.2722 3.4180 25.9069 110 H 0.1087 -0.2929 26.4949 111 O 0.2055 -1.0574 25.8806 112 H -0.7341 -1.5093 26.1653 113 O 5.8011 1.4023 25.6606 114 H 5.3627 2.2452 25.5632 115 H 0.3513 5.1616 25.2775 116 H 2.9001 7.7221 25.4373 117 H 3.1710 4.6242 26.5625 118 H 2.1070 2.2336 24.4130 119 H 6.6012 1.5065 25.0735 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H | H| H H H | | OH O HHOO HH H| | |O H OHH H H | | |H HH O H | | H O O | | H OH HH O H H OHO | | H| H H O O H | | HO H H | | H | Pt OPt Pt | |O Pt | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:03:34 -638.585747 7 117 iter: 2 17:04:51 -1.87 -770.607591 16 165 iter: 3 17:06:07 -1.34 -641.246837 14 155 iter: 4 17:07:20 -1.85 -631.409679 7 125 iter: 5 17:08:31 -2.42 -631.040039 5 95 iter: 6 17:09:41 -2.67 -631.154418 4 77 iter: 7 17:10:54 -2.47 -631.517804 3 105 iter: 8 17:12:05 -2.36 -630.872206 4 95 iter: 9 17:13:12 -2.94 -630.864018 3 29 iter: 10 17:14:19 -3.00 -630.863701 3 38 iter: 11 17:15:26 -3.03 -630.851523 3 25 iter: 12 17:16:32 -3.27 -630.849133 3 20 iter: 13 17:17:39 -3.47 -630.849035 2 27 iter: 14 17:18:45 -3.48 -630.848238 2 17 iter: 15 17:19:51 -3.58 -630.847486 2 24 iter: 16 17:20:57 -3.75 -630.848384 2 20 iter: 17 17:22:04 -3.60 -630.848160 3 28 iter: 18 17:23:10 -3.67 -630.847618 3 18 iter: 19 17:24:15 -3.98 -630.847853 2 11 iter: 20 17:25:21 -3.95 -630.847747 2 14 iter: 21 17:26:26 -4.21 -630.847797 2 9 ------------------------------------ Converged After 21 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +91.782752 Potential: -234.797882 External: +0.000000 XC: -520.839896 Entropy (-ST): -2.826551 Local: +34.420505 ------------------------- Free Energy: -632.261073 Zero Kelvin: -630.847797 Fermi Level: -3.85695 Dipole Moment: [-46.49546164 -20.32679433 1.51802017] Dipole-corrected work function: 2.338931, 5.374971 Forces in eV/Ang: 0 Pt -0.00058 -0.02158 -0.81524 1 Pt 0.01583 -0.01081 -0.74848 2 Pt -0.00950 -0.01012 -0.78125 3 Pt -0.00777 -0.00823 -0.79959 4 Pt -0.00409 -0.01651 -0.79296 5 Pt 0.01279 -0.01227 -0.75704 6 Pt 0.00114 0.00989 -0.80806 7 Pt 0.00585 -0.00476 -0.75449 8 Pt -0.00624 -0.00628 -0.79216 9 Pt -0.00137 -0.01950 -0.78574 10 Pt -0.00264 -0.02917 -0.84465 11 Pt -0.00014 -0.01376 -0.75683 12 Pt -0.02830 0.02563 0.34519 13 Pt 0.01596 0.01782 0.32228 14 Pt 0.02570 0.00326 0.35015 15 Pt 0.01065 0.01557 0.31387 16 Pt 0.00725 -0.00482 0.33643 17 Pt -0.00421 0.01652 0.26700 18 Pt -0.01260 -0.01318 0.31423 19 Pt 0.01702 0.03576 0.32697 20 Pt 0.00345 -0.01771 0.33641 21 Pt 0.01688 0.03407 0.26918 22 Pt 0.02785 -0.00933 0.30967 23 Pt -0.02710 -0.01318 0.36208 24 Pt 0.02175 0.00465 -0.40930 25 Pt 0.05799 0.05155 -0.29960 26 Pt -0.07887 0.01893 -0.28189 27 Pt -0.01863 -0.02230 -0.35770 28 Pt 0.06880 0.02634 -0.27998 29 Pt -0.01070 0.02950 -0.37133 30 Pt 0.06103 0.00239 -0.28768 31 Pt -0.03261 0.05132 -0.37117 32 Pt -0.03138 -0.04039 -0.37616 33 Pt -0.07824 0.00557 -0.35439 34 Pt 0.03185 -0.05471 -0.35881 35 Pt 0.15459 0.09673 -0.17468 36 Pt -0.33957 0.17889 -0.11649 37 Pt 0.29409 0.10402 0.50882 38 Pt -0.21355 -0.19140 0.17569 39 Pt 0.01458 0.12504 0.02422 40 Pt 0.11321 -0.10908 0.53310 41 Pt 0.00876 0.13371 0.50214 42 Pt 0.08732 -0.04618 0.63572 43 Pt -0.15692 0.12979 0.57174 44 Pt 0.13977 0.08150 0.31145 45 Pt -0.19254 -0.14408 -0.43333 46 Pt -0.04025 -0.04239 0.10395 47 Pt 0.00364 -0.02793 0.63573 48 O 1.15853 0.80904 0.33557 49 H 0.01728 0.29075 -0.45167 50 H -0.16338 -0.70111 -0.98782 51 O -2.39929 1.60202 1.81040 52 H -1.21144 -0.80627 0.43106 53 H -2.13355 -1.12903 1.31155 54 O -1.02606 2.12630 -5.01336 55 H 0.55820 0.07367 0.58413 56 H -1.75736 -1.91734 -0.96124 57 O 1.69685 -0.98812 0.30178 58 H 2.83698 -1.53986 -1.94786 59 O 5.25946 1.42039 -1.83265 60 H -3.36707 -0.25068 -0.34140 61 O 2.88874 1.04576 -1.46120 62 H -0.31584 -2.55510 -4.21036 63 O 1.83692 0.24009 0.73443 64 H -0.54771 1.50997 0.32322 65 O -1.10067 -0.00033 0.55515 66 H -0.71163 0.18989 0.02922 67 H -1.09790 -0.34025 1.01308 68 H -1.62023 1.53448 -0.00711 69 H -0.45913 -1.19734 2.59333 70 H 0.28865 -0.71686 0.47092 71 H 0.19441 0.14974 -0.52945 72 O -2.28296 -0.07106 -1.73161 73 H 0.64828 0.05804 0.75868 74 H 2.09842 -0.47280 0.47576 75 O -0.82172 -1.60758 0.87778 76 H -0.69447 0.97932 2.65611 77 H 3.66312 0.56618 1.61644 78 O 1.18703 1.46766 1.79956 79 H -0.76996 -0.53267 -0.08230 80 H 1.19963 -0.28894 0.10412 81 O 1.19925 -0.33793 -1.45988 82 H 0.32986 0.13218 2.59890 83 O 2.49402 -1.96316 -2.37433 84 H 0.81198 1.20418 0.07238 85 O -2.94629 1.70390 -0.03358 86 H -1.38852 1.34520 -0.62402 87 O 1.48235 1.13917 4.27007 88 H -1.51972 1.42058 0.70778 89 O 1.00597 -1.48736 -1.87192 90 H -2.27742 0.84473 1.23937 91 H 0.59290 0.74697 -0.46163 92 H 0.64079 -0.00984 -0.12110 93 H 0.26527 -0.19702 -0.61475 94 H -0.39776 -0.87183 5.23227 95 H -0.32174 0.91714 1.06855 96 O 3.78822 1.14344 -3.11766 97 H -2.69955 -0.59639 0.59102 98 H -0.34290 -0.17321 1.10774 99 O -1.46074 1.02453 3.30257 100 H -0.51330 -0.50152 -1.07673 101 H -0.32903 0.11518 0.07263 102 O 1.18110 4.58966 0.89406 103 H -0.64231 -0.17816 0.50861 104 H 1.54176 -3.32156 0.65146 105 O -0.42977 0.20758 1.00919 106 H 0.05026 -1.89089 -3.00842 107 O 0.77507 -0.55924 0.94646 108 H -2.17416 -1.36857 -0.39912 109 O -0.83133 0.07840 -1.24707 110 H -0.00954 0.78713 1.05836 111 O -1.26881 -1.90392 -0.63275 112 H 2.72477 0.80388 -0.49010 113 O 0.47967 -1.31542 -0.49419 114 H -0.26513 1.31443 -0.46503 115 H 0.67886 0.81818 0.03463 116 H 0.70105 0.53500 -0.89862 117 H 0.80070 -0.26960 -0.62120 118 H -0.36660 -2.07745 -2.40362 119 H -0.86393 -0.46471 -0.34390 120 O -1.72733 -0.52259 0.99054 121 H -0.09354 -0.40387 0.61585 122 H 1.20253 1.56079 -0.30218 123 O 0.42880 -0.09818 1.40448 124 H -0.36486 0.08953 -0.13591 125 H 0.11094 -1.31682 0.04189 126 O 2.22273 0.52239 0.11137 127 H 0.06386 1.03473 0.50712 128 H -0.69189 -0.40471 -0.27446 129 O -1.58972 -1.04868 1.03175 130 H 2.71730 0.09589 -1.61789 131 O 0.98386 -0.34222 1.49836 132 H -2.42053 0.08540 -1.62455 133 O 0.60862 0.42672 0.30661 134 H 1.25535 -0.15374 -0.21749 135 O -0.02615 0.79307 2.25542 136 H 0.24387 0.73794 -0.86450 137 O -0.83823 -0.50841 -0.60667 138 H -0.43095 0.01147 -0.95244 139 H -2.23448 -0.22702 0.95493 140 H -0.65556 0.39506 -0.58357 141 H 2.31886 -0.10732 0.73650 142 H -1.05570 -0.55796 -0.25145 143 H -0.31137 0.62496 -0.19472 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9320 4.8043 21.3055 49 H 6.1983 5.0556 22.2036 50 H 5.1003 4.3402 21.4864 51 O 1.5778 7.4906 21.2450 52 H 4.7893 7.8554 20.7870 53 H 0.7978 6.2776 21.6246 54 O 1.6500 2.6769 21.4678 55 H -0.6888 5.6764 21.2170 56 H 0.8425 1.1701 21.1145 57 O 4.2681 7.2383 21.4863 58 H 2.3580 6.9795 20.9443 59 O 4.0925 3.0891 21.2648 60 H 3.1714 3.2058 21.1114 61 O -0.0395 5.6852 22.0373 62 H -0.3544 -0.2438 23.2356 63 O 0.2704 0.2919 21.0172 64 H 0.9810 -0.4852 20.8155 65 O 5.8219 0.4496 21.5427 66 H 5.0636 0.7314 21.0552 67 H 2.0481 8.0385 21.9354 68 H 4.9358 6.3714 21.4698 69 H 4.2439 2.5523 22.0746 70 H 1.2233 3.5217 21.1358 71 H 6.5817 0.7621 20.9531 72 O 5.7431 5.2682 23.8493 73 H 6.0128 5.8452 24.6063 74 H 4.7196 5.5342 23.7148 75 O 1.8924 8.2278 23.5551 76 H 5.5201 7.6322 23.1166 77 H -1.3119 2.8465 22.8354 78 O 1.7864 1.5774 23.6031 79 H -0.1778 3.8240 22.9773 80 H 0.8109 1.3076 23.8380 81 O 3.3268 6.1255 23.7636 82 H 2.9550 5.9578 22.8804 83 O 4.3494 2.0546 23.6251 84 H 3.5800 1.3532 23.7384 85 O -0.3392 2.8654 23.2126 86 H -0.0079 -0.3338 24.7546 87 O -0.3816 0.3862 23.9193 88 H 1.5219 -0.4767 23.5311 89 O 5.2178 -1.2140 23.8024 90 H 5.1510 1.5367 23.3384 91 H 1.1622 7.5156 23.7829 92 H 3.5059 7.1614 23.7779 93 H 3.2726 5.1638 25.0550 94 H 1.4330 2.3245 22.3066 95 H 5.5181 -0.5440 23.0304 96 O 6.2643 6.4842 26.2372 97 H 7.2309 6.4111 25.8371 98 H 6.1715 5.6443 26.8055 99 O 0.8907 5.9709 24.9305 100 H 4.2674 8.5759 25.2581 101 H -0.4602 3.7961 26.5534 102 O 2.7350 1.1462 26.1350 103 H -0.1866 3.2770 24.9838 104 H 2.8878 0.2483 26.1641 105 O 3.6343 8.1881 25.8837 106 H 1.0541 6.4104 25.9071 107 O 3.6076 4.4088 25.6832 108 H 3.5493 1.6246 26.3212 109 O 0.2578 3.4136 25.9018 110 H 0.1182 -0.3127 26.5328 111 O 0.2095 -1.0636 25.8854 112 H -0.7353 -1.5451 26.1767 113 O 5.8023 1.4183 25.6583 114 H 5.3487 2.2670 25.5665 115 H 0.3517 5.1616 25.2572 116 H 2.9028 7.7173 25.4364 117 H 3.1775 4.6670 26.5942 118 H 2.1652 2.2142 24.3908 119 H 6.5889 1.4955 25.0378 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO|H H O H HO H H | H| H H H | | OH OH HOO HH H| | |O H OHH H H | | |H HH O O | | |HO O H | | H OH HH O H HH OHO | | H| HH H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:31:44 -632.958386 3 96 iter: 2 17:32:59 -2.17 -663.070925 7 144 iter: 3 17:34:13 -1.62 -632.434818 7 137 iter: 4 17:35:25 -2.30 -631.919937 4 102 iter: 5 17:36:34 -2.50 -631.890772 4 66 iter: 6 17:37:44 -2.49 -631.666439 3 75 iter: 7 17:38:52 -2.83 -631.651612 3 40 iter: 8 17:39:58 -2.94 -631.639498 3 23 iter: 9 17:41:04 -3.08 -631.632661 3 20 iter: 10 17:42:12 -3.31 -631.640322 3 47 iter: 11 17:43:20 -3.16 -631.634779 3 49 iter: 12 17:44:27 -3.27 -631.630123 3 34 iter: 13 17:45:33 -3.58 -631.629969 3 10 iter: 14 17:46:38 -3.69 -631.629487 2 8 iter: 15 17:47:43 -3.79 -631.629445 2 8 iter: 16 17:48:49 -3.86 -631.629331 2 11 iter: 17 17:49:54 -3.94 -631.629507 2 11 iter: 18 17:51:00 -3.90 -631.630164 3 20 iter: 19 17:52:06 -3.72 -631.629510 2 18 iter: 20 17:53:12 -4.07 -631.629440 2 10 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +92.403287 Potential: -235.686835 External: +0.000000 XC: -521.444949 Entropy (-ST): -2.826766 Local: +34.512441 ------------------------- Free Energy: -633.042823 Zero Kelvin: -631.629440 Fermi Level: -3.92948 Dipole Moment: [-46.48805077 -19.79023459 1.45598056] Dipole-corrected work function: 2.473497, 5.385458 Forces in eV/Ang: 0 Pt -0.00057 -0.02059 -0.82022 1 Pt 0.01619 -0.00920 -0.75238 2 Pt -0.00967 -0.00909 -0.78573 3 Pt -0.00760 -0.00619 -0.80266 4 Pt -0.00413 -0.01481 -0.79835 5 Pt 0.01284 -0.01093 -0.76002 6 Pt 0.00057 0.00702 -0.81178 7 Pt 0.00650 -0.00638 -0.75886 8 Pt -0.00624 -0.00833 -0.79671 9 Pt -0.00133 -0.02047 -0.79038 10 Pt -0.00264 -0.03010 -0.84792 11 Pt 0.00001 -0.01526 -0.76018 12 Pt -0.02917 0.02876 0.34115 13 Pt 0.01626 0.02264 0.31957 14 Pt 0.02584 0.00699 0.34882 15 Pt 0.01071 0.01696 0.31199 16 Pt 0.00740 -0.00407 0.33332 17 Pt -0.00387 0.01885 0.26605 18 Pt -0.01426 -0.01816 0.30884 19 Pt 0.01650 0.03165 0.32712 20 Pt 0.00463 -0.01916 0.33149 21 Pt 0.01729 0.03182 0.26584 22 Pt 0.02718 -0.01242 0.30910 23 Pt -0.02571 -0.01406 0.35751 24 Pt 0.02434 0.00879 -0.41069 25 Pt 0.05766 0.05656 -0.29856 26 Pt -0.08106 0.02197 -0.28167 27 Pt -0.01921 -0.02259 -0.35779 28 Pt 0.06724 0.02471 -0.28394 29 Pt -0.00828 0.03031 -0.37586 30 Pt 0.06183 0.00039 -0.28782 31 Pt -0.03486 0.04732 -0.37327 32 Pt -0.03123 -0.04241 -0.38126 33 Pt -0.07950 0.00722 -0.35502 34 Pt 0.03304 -0.05674 -0.35912 35 Pt 0.15288 0.09358 -0.18902 36 Pt -0.35930 0.15223 -0.18489 37 Pt 0.28296 0.10641 0.50593 38 Pt -0.20081 -0.19797 0.13505 39 Pt 0.01786 0.13444 0.09089 40 Pt 0.10655 -0.08299 0.60476 41 Pt 0.00548 0.12935 0.51299 42 Pt 0.07485 -0.04448 0.63473 43 Pt -0.14913 0.12630 0.56609 44 Pt 0.14025 0.06906 0.23656 45 Pt -0.18334 -0.13667 -0.37267 46 Pt -0.03201 -0.04733 0.12723 47 Pt 0.00794 -0.03409 0.63915 48 O 1.62432 0.87313 -1.81304 49 H -0.00708 0.72064 2.23766 50 H -0.68735 -1.20347 -0.77849 51 O -0.59028 -0.00570 0.49779 52 H -1.37273 -0.90200 1.65118 53 H -2.08011 -0.96495 0.80109 54 O -0.87452 1.88153 -4.00965 55 H 0.90419 0.17739 1.10739 56 H -0.68025 -1.29130 -0.98015 57 O 2.21293 -1.21853 -0.09357 58 H 1.35038 -0.11983 -0.73956 59 O 4.80681 0.70096 -0.93792 60 H -2.31731 -0.43572 -0.26992 61 O 2.08856 0.85844 -2.20962 62 H 0.23591 -1.62934 -2.46363 63 O 1.73245 -0.59352 0.43979 64 H -1.60927 1.57626 0.66463 65 O 1.39429 -0.31528 1.16059 66 H -2.12607 0.86445 -0.88169 67 H -0.92970 -0.03775 1.40976 68 H -1.48423 1.90839 -0.56729 69 H -1.14166 -0.23334 1.50477 70 H -0.14834 -0.54107 0.67421 71 H -0.88874 -0.16936 0.32846 72 O -1.87985 0.00972 -1.38467 73 H 0.41663 -0.23278 0.43822 74 H 2.44569 -0.29203 0.84821 75 O -1.83212 -1.47216 1.32640 76 H -0.92517 0.68727 2.38901 77 H 1.54011 -0.34582 1.31907 78 O 2.46903 1.38583 1.66985 79 H -0.13369 0.11173 0.19176 80 H 1.00190 -0.35432 0.32363 81 O 2.28548 1.72662 1.19149 82 H -0.98834 -0.14380 -0.60086 83 O 0.56177 -1.12436 -1.91132 84 H 1.32423 1.31565 0.07852 85 O -2.13857 1.53639 0.16227 86 H -1.52096 1.44644 -0.34503 87 O 0.86217 0.25145 2.99122 88 H -1.03005 0.74575 -0.06930 89 O 1.20058 -0.16373 -3.17629 90 H -1.01916 -0.36977 0.74486 91 H 0.84920 1.22826 -0.68543 92 H -0.27250 -2.12078 -0.82061 93 H 0.90711 -1.37492 0.76811 94 H -0.71604 -0.29454 4.15460 95 H -0.73371 -0.35774 1.35253 96 O 2.22694 0.72825 -2.39618 97 H -2.39229 -0.12272 0.28028 98 H -0.17852 -0.00478 0.97209 99 O -1.52341 0.96308 2.62635 100 H -0.10921 -0.10022 -1.06070 101 H 1.56690 -0.79972 -0.70838 102 O -1.71250 4.44185 -0.29697 103 H -0.07114 -0.01166 0.95713 104 H 1.84981 -4.45742 0.65983 105 O -0.75836 0.03083 1.11416 106 H 0.04269 -1.12642 -2.33998 107 O -0.18778 1.03120 0.67388 108 H 1.37816 -0.01095 0.28325 109 O -1.87067 0.50893 -0.89509 110 H 0.11825 0.63893 1.51114 111 O -1.54580 -1.84491 -0.53475 112 H 3.09282 1.16716 -0.67204 113 O 0.34788 -0.86404 -0.59732 114 H 0.06719 0.77894 -0.49076 115 H 0.37753 0.35181 -0.01878 116 H 0.58285 0.51533 -0.83391 117 H 1.00167 -0.58731 -2.21958 118 H -2.01148 -1.83920 -1.75318 119 H -1.17351 -0.25737 0.60257 120 O -1.71070 -0.53176 0.96878 121 H -0.09119 -0.37817 0.61073 122 H 1.19110 1.53528 -0.30966 123 O 0.42412 -0.11514 1.42058 124 H -0.36014 0.09218 -0.12746 125 H 0.11003 -1.28103 0.02949 126 O 2.23597 0.52488 0.08216 127 H 0.06384 1.02056 0.49273 128 H -0.70413 -0.40018 -0.28239 129 O -1.55099 -1.07169 1.06032 130 H 2.70156 0.09555 -1.61628 131 O 0.98777 -0.34606 1.49838 132 H -2.41033 0.10052 -1.60615 133 O 0.59800 0.39987 0.29547 134 H 1.23895 -0.15037 -0.23527 135 O -0.00445 0.80171 2.28985 136 H 0.25114 0.71666 -0.84675 137 O -0.83465 -0.50484 -0.61587 138 H -0.43061 0.01618 -0.95838 139 H -2.22464 -0.22496 0.96579 140 H -0.67047 0.38030 -0.57707 141 H 2.30953 -0.10596 0.73232 142 H -1.10286 -0.53024 -0.25609 143 H -0.28989 0.63155 -0.21206 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9333 4.8155 21.3120 49 H 6.2194 5.0417 22.1821 50 H 5.1208 4.3305 21.4602 51 O 1.5695 7.4968 21.2456 52 H 4.7773 7.8326 20.7560 53 H 0.7768 6.2617 21.6603 54 O 1.6499 2.6812 21.4695 55 H -0.7121 5.6910 21.2298 56 H 0.7863 1.1273 21.0936 57 O 4.2707 7.2417 21.4889 58 H 2.3902 6.9461 20.9239 59 O 4.1000 3.0917 21.2667 60 H 3.1386 3.2128 21.1292 61 O -0.0368 5.6893 22.0467 62 H -0.3234 -0.2685 23.1886 63 O 0.2665 0.2969 21.0224 64 H 0.9995 -0.4387 20.8092 65 O 5.8225 0.4500 21.5384 66 H 5.0797 0.6994 21.0402 67 H 2.0221 8.0324 21.9375 68 H 4.9416 6.3758 21.4866 69 H 4.2497 2.5328 22.1148 70 H 1.2387 3.5231 21.1538 71 H 6.5882 0.7905 20.9432 72 O 5.7382 5.2709 23.8494 73 H 6.0307 5.8487 24.6139 74 H 4.7312 5.5036 23.7380 75 O 1.9024 8.2422 23.5479 76 H 5.5216 7.6453 23.1474 77 H -1.2366 2.8853 22.8387 78 O 1.7794 1.5746 23.5965 79 H -0.2089 3.7996 22.9650 80 H 0.8456 1.2844 23.8303 81 O 3.3343 6.1094 23.7492 82 H 2.9639 5.9314 22.9300 83 O 4.3635 2.0538 23.6218 84 H 3.5843 1.3755 23.7320 85 O -0.3393 2.8593 23.2047 86 H -0.0218 -0.2703 24.7341 87 O -0.3967 0.3875 23.9181 88 H 1.5004 -0.4416 23.5673 89 O 5.2230 -1.2186 23.8038 90 H 5.0957 1.5611 23.3398 91 H 1.1567 7.5308 23.7817 92 H 3.4775 7.1851 23.7920 93 H 3.2608 5.1867 25.0233 94 H 1.3885 2.2968 22.3472 95 H 5.5081 -0.5309 22.9779 96 O 6.2768 6.4805 26.2420 97 H 7.1394 6.3628 25.8237 98 H 6.1608 5.6214 26.8087 99 O 0.8842 5.9619 24.9294 100 H 4.2720 8.5519 25.2619 101 H -0.4785 3.8281 26.5671 102 O 2.7436 1.1433 26.1468 103 H -0.2314 3.2699 24.9729 104 H 2.9019 0.2167 26.1622 105 O 3.6354 8.1782 25.8879 106 H 1.0346 6.3384 25.8664 107 O 3.6072 4.4153 25.6876 108 H 3.4736 1.6294 26.3225 109 O 0.2424 3.4096 25.8961 110 H 0.1285 -0.3263 26.5846 111 O 0.2126 -1.0709 25.8898 112 H -0.7072 -1.5695 26.1813 113 O 5.8038 1.4337 25.6556 114 H 5.3353 2.2960 25.5648 115 H 0.3554 5.1649 25.2367 116 H 2.9109 7.7175 25.4274 117 H 3.1933 4.7039 26.6042 118 H 2.2035 2.1774 24.3519 119 H 6.5653 1.4822 25.0079 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HOH H O H HO H | H| H H H | | OH OH HOO H HH H| | |O H O H H H | | |H HH O O | | |HO O H | | H OH HH O H HH OHO | | H| HH H O O H | | HO H O | | | Pt OPt Pt | |O Ht | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:58:23 -632.155956 6 42 iter: 2 17:59:36 -2.40 -637.242390 4 118 iter: 3 18:00:48 -1.92 -632.018480 4 120 iter: 4 18:01:58 -2.45 -631.827336 3 75 iter: 5 18:03:05 -2.60 -631.683818 4 35 iter: 6 18:04:12 -2.77 -631.662837 3 30 iter: 7 18:05:19 -2.85 -631.649998 3 34 iter: 8 18:06:29 -2.93 -631.939723 3 82 iter: 9 18:07:40 -2.49 -631.662438 3 91 iter: 10 18:08:48 -2.92 -631.634088 3 57 iter: 11 18:09:53 -3.23 -631.630768 3 12 iter: 12 18:10:59 -3.34 -631.629315 3 21 iter: 13 18:12:05 -3.48 -631.630332 3 20 iter: 14 18:13:13 -3.42 -631.634672 3 46 iter: 15 18:14:20 -3.27 -631.628576 2 43 iter: 16 18:15:26 -3.58 -631.628061 2 14 iter: 17 18:16:31 -3.80 -631.627982 2 8 iter: 18 18:17:36 -3.84 -631.628145 2 9 iter: 19 18:18:42 -3.86 -631.627596 3 17 iter: 20 18:19:47 -4.12 -631.627876 2 17 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +102.200662 Potential: -242.764930 External: +0.000000 XC: -524.351886 Entropy (-ST): -2.827963 Local: +34.702259 ------------------------- Free Energy: -633.041857 Zero Kelvin: -631.627876 Fermi Level: -3.94508 Dipole Moment: [-46.60047957 -19.45898459 1.44652681] Dipole-corrected work function: 2.498550, 5.391604 Forces in eV/Ang: 0 Pt -0.00069 -0.02179 -0.83221 1 Pt 0.01622 -0.01007 -0.76321 2 Pt -0.00958 -0.01047 -0.79810 3 Pt -0.00785 -0.00612 -0.81476 4 Pt -0.00426 -0.01523 -0.81028 5 Pt 0.01323 -0.01163 -0.77035 6 Pt 0.00002 0.00702 -0.82286 7 Pt 0.00669 -0.00500 -0.77041 8 Pt -0.00583 -0.00754 -0.81022 9 Pt -0.00074 -0.01874 -0.80219 10 Pt -0.00231 -0.02771 -0.85812 11 Pt -0.00030 -0.01443 -0.77122 12 Pt -0.03003 0.02504 0.32728 13 Pt 0.01673 0.02066 0.30699 14 Pt 0.02577 0.00387 0.33797 15 Pt 0.01094 0.01625 0.30062 16 Pt 0.00711 -0.00549 0.32080 17 Pt -0.00315 0.01895 0.25502 18 Pt -0.01585 -0.01774 0.29253 19 Pt 0.01601 0.03219 0.31776 20 Pt 0.00580 -0.01568 0.31652 21 Pt 0.01827 0.03028 0.25217 22 Pt 0.02537 -0.01440 0.29976 23 Pt -0.02407 -0.01320 0.34308 24 Pt 0.02825 0.00563 -0.41942 25 Pt 0.05847 0.05615 -0.30408 26 Pt -0.08473 0.01973 -0.29112 27 Pt -0.01993 -0.02126 -0.36527 28 Pt 0.06745 0.02241 -0.29468 29 Pt -0.00723 0.03143 -0.38910 30 Pt 0.06615 0.00509 -0.29340 31 Pt -0.04004 0.04940 -0.38417 32 Pt -0.03177 -0.03954 -0.39568 33 Pt -0.08100 0.00545 -0.36340 34 Pt 0.03530 -0.06051 -0.36876 35 Pt 0.14810 0.08725 -0.21785 36 Pt -0.38201 0.11627 -0.30213 37 Pt 0.26489 0.11385 0.50892 38 Pt -0.19450 -0.19872 0.09584 39 Pt 0.01115 0.13234 0.16889 40 Pt 0.10681 -0.06370 0.68357 41 Pt 0.00697 0.12383 0.55371 42 Pt 0.05665 -0.04802 0.62642 43 Pt -0.13915 0.12484 0.55466 44 Pt 0.14647 0.06256 0.20830 45 Pt -0.17624 -0.12041 -0.29653 46 Pt -0.02256 -0.05413 0.09272 47 Pt 0.00853 -0.03948 0.63145 48 O 1.83468 0.93482 -3.36098 49 H 0.35902 0.83376 3.38117 50 H -1.50339 -1.58291 -0.07783 51 O 1.03502 -1.56603 -0.70956 52 H -1.46808 -0.69187 1.23919 53 H -2.10494 -0.59854 1.08313 54 O -1.24604 0.56564 -1.21718 55 H 1.79876 0.13202 1.14007 56 H 0.66199 1.01038 -0.63232 57 O 2.28099 -1.31413 -0.14797 58 H -0.43112 0.81400 0.47714 59 O 3.12597 0.04846 -0.02985 60 H -0.28928 -0.70589 0.31241 61 O 1.07526 0.41262 -2.36521 62 H -0.55881 0.16149 -0.54613 63 O 0.64475 -2.29681 0.17387 64 H -1.90640 1.31383 0.78731 65 O 2.67110 -0.29490 1.57281 66 H -2.56321 0.83015 -1.33397 67 H -0.13068 0.19724 1.64136 68 H -1.36582 1.96586 -0.80637 69 H -1.43186 0.63548 -0.69095 70 H -0.87521 -0.05230 0.87080 71 H -1.36730 -0.63869 0.90651 72 O -0.79495 0.07305 -0.84851 73 H -0.22043 -0.56636 0.11470 74 H 1.72808 -0.28521 0.90898 75 O -2.69345 -0.50618 1.65398 76 H -0.69271 -0.03284 1.16878 77 H -1.09109 -0.70615 0.26897 78 O 3.58825 1.13675 0.92951 79 H 1.42135 1.12235 0.26640 80 H -0.66032 -0.42930 0.63574 81 O 3.55897 3.22698 4.47576 82 H -2.37163 -0.49889 -3.50660 83 O -2.51812 1.01039 -0.75748 84 H 1.18972 0.99505 0.10927 85 O 0.23512 1.09550 1.05681 86 H -1.79266 0.54655 -0.35703 87 O 0.25392 -1.29470 0.33119 88 H 0.10921 -0.41048 0.18055 89 O 0.85276 1.14243 -3.32672 90 H 3.20661 -2.20371 -0.29263 91 H 0.98604 1.27507 -0.66909 92 H -0.84111 -2.95310 -1.23994 93 H 0.95353 -1.78601 1.97582 94 H -0.54096 0.67467 1.37227 95 H -0.58717 -1.00408 2.86153 96 O -1.03069 0.38476 -0.61594 97 H 0.89421 -0.26149 -0.66246 98 H 0.03213 0.25855 0.76708 99 O -1.65740 0.71631 0.96571 100 H 0.19176 0.15412 -1.09574 101 H 2.45718 -1.15621 -1.30120 102 O -4.98774 -0.07412 -1.64960 103 H 1.13240 0.11825 1.19686 104 H 1.58067 -2.61660 0.58957 105 O -0.81772 0.17642 0.98804 106 H -0.15208 -0.42346 -1.59047 107 O -0.53083 1.75392 0.24264 108 H 4.06500 2.34159 1.20148 109 O -2.16064 0.79413 -0.79693 110 H 0.41289 0.04311 0.52304 111 O -1.36836 -1.06105 -0.21685 112 H 2.12394 0.94030 -0.69685 113 O -0.29281 -0.19123 -0.49888 114 H 0.29848 0.19454 -0.35815 115 H -0.08151 -0.27049 -0.45754 116 H 0.18975 0.37996 -0.58212 117 H 0.54844 -0.39355 -2.56038 118 H -1.80101 -1.24335 -1.20787 119 H -0.61063 -0.01938 0.82616 120 O -1.69272 -0.52765 0.96476 121 H -0.09315 -0.35167 0.60982 122 H 1.17869 1.50180 -0.32373 123 O 0.40637 -0.12681 1.43536 124 H -0.35297 0.09298 -0.11909 125 H 0.10963 -1.24572 0.00933 126 O 2.24267 0.52726 0.06094 127 H 0.06193 1.01688 0.48423 128 H -0.70581 -0.38989 -0.29155 129 O -1.51204 -1.08431 1.07487 130 H 2.67680 0.09297 -1.61221 131 O 0.99418 -0.34350 1.49651 132 H -2.40196 0.11041 -1.59956 133 O 0.59026 0.37413 0.28285 134 H 1.20254 -0.14847 -0.25573 135 O 0.02278 0.81582 2.33402 136 H 0.27377 0.67231 -0.82123 137 O -0.82370 -0.49858 -0.62294 138 H -0.43413 0.02114 -0.96195 139 H -2.21073 -0.22538 0.98088 140 H -0.67211 0.34779 -0.54936 141 H 2.30133 -0.10646 0.73223 142 H -1.13117 -0.51447 -0.26162 143 H -0.26781 0.62295 -0.22534 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9357 4.8272 21.3164 49 H 6.2436 5.0359 22.1928 50 H 5.1266 4.3057 21.4334 51 O 1.5618 7.5020 21.2457 52 H 4.7513 7.8034 20.7368 53 H 0.7358 6.2403 21.7057 54 O 1.6491 2.6858 21.4705 55 H -0.7182 5.7068 21.2530 56 H 0.7368 1.0944 21.0666 57 O 4.2746 7.2443 21.4914 58 H 2.4180 6.9208 20.9080 59 O 4.1092 3.0943 21.2685 60 H 3.1033 3.2131 21.1497 61 O -0.0335 5.6936 22.0546 62 H -0.2981 -0.2915 23.1366 63 O 0.2630 0.3004 21.0277 64 H 0.9996 -0.3801 20.8102 65 O 5.8245 0.4501 21.5351 66 H 5.0712 0.6757 21.0123 67 H 1.9950 8.0282 21.9549 68 H 4.9343 6.3989 21.4953 69 H 4.2416 2.5196 22.1478 70 H 1.2456 3.5240 21.1796 71 H 6.5815 0.8125 20.9417 72 O 5.7329 5.2737 23.8489 73 H 6.0463 5.8466 24.6223 74 H 4.7590 5.4706 23.7695 75 O 1.9106 8.2562 23.5417 76 H 5.5163 7.6580 23.1889 77 H -1.1725 2.9171 22.8443 78 O 1.7746 1.5726 23.5906 79 H -0.2263 3.7860 22.9552 80 H 0.8735 1.2572 23.8285 81 O 3.3440 6.0954 23.7376 82 H 2.9500 5.9005 22.9455 83 O 4.3759 2.0537 23.6181 84 H 3.5998 1.4070 23.7264 85 O -0.3394 2.8540 23.1975 86 H -0.0527 -0.2022 24.7103 87 O -0.4115 0.3880 23.9170 88 H 1.4800 -0.4108 23.6047 89 O 5.2287 -1.2225 23.8032 90 H 5.0713 1.5643 23.3381 91 H 1.1604 7.5579 23.7740 92 H 3.4412 7.1804 23.7938 93 H 3.2581 5.1924 25.0104 94 H 1.3392 2.2757 22.4002 95 H 5.4925 -0.5275 22.9529 96 O 6.2886 6.4769 26.2463 97 H 7.0572 6.3124 25.8040 98 H 6.1505 5.6011 26.8190 99 O 0.8767 5.9534 24.9289 100 H 4.2784 8.5295 25.2549 101 H -0.4733 3.8487 26.5680 102 O 2.7490 1.1403 26.1575 103 H -0.2652 3.2639 24.9732 104 H 2.9308 0.1605 26.1658 105 O 3.6360 8.1685 25.8925 106 H 1.0138 6.2629 25.8107 107 O 3.6065 4.4229 25.6921 108 H 3.4371 1.6564 26.3351 109 O 0.2257 3.4061 25.8900 110 H 0.1426 -0.3393 26.6406 111 O 0.2149 -1.0787 25.8940 112 H -0.6592 -1.5848 26.1790 113 O 5.8051 1.4488 25.6527 114 H 5.3247 2.3265 25.5594 115 H 0.3583 5.1657 25.2117 116 H 2.9206 7.7212 25.4127 117 H 3.2141 4.7367 26.5895 118 H 2.2242 2.1291 24.3016 119 H 6.5360 1.4688 24.9858 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H | HH H H H H | | OH O H OO H HH H| | |O H O H H | | |H HH O O H | | |HO O H | | H OH H O H HH OHO | | H| HH H O O H | | HO H O | | | Pt OPt Pt | |OHPt | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 18:25:04 -647.616551 3 129 iter: 2 18:26:21 -1.74 -925.551937 19 172 iter: 3 18:27:37 -1.01 -642.846155 31 160 iter: 4 18:28:50 -1.82 -632.327864 8 130 iter: 5 18:29:59 -2.27 -631.883914 5 63 iter: 6 18:31:09 -2.40 -631.690504 3 75 iter: 7 18:32:18 -2.54 -631.526472 4 56 iter: 8 18:33:28 -2.60 -631.746747 5 89 iter: 9 18:34:39 -2.37 -631.272276 4 86 iter: 10 18:35:48 -2.71 -631.274581 4 64 iter: 11 18:37:00 -2.62 -631.133453 7 104 iter: 12 18:38:09 -2.92 -631.122554 4 76 iter: 13 18:39:17 -3.01 -631.115798 3 46 iter: 14 18:40:26 -3.09 -631.125293 3 62 iter: 15 18:41:36 -3.01 -631.120430 4 76 iter: 16 18:42:44 -3.06 -631.110344 3 47 iter: 17 18:43:53 -3.31 -631.113103 3 57 iter: 18 18:44:59 -3.35 -631.111657 3 21 iter: 19 18:46:07 -3.37 -631.109005 3 49 iter: 20 18:47:15 -3.47 -631.107299 3 50 iter: 21 18:48:22 -3.70 -631.107425 3 45 iter: 22 18:49:28 -3.77 -631.107899 3 22 iter: 23 18:50:35 -3.77 -631.107068 3 24 iter: 24 18:51:41 -3.87 -631.107425 3 22 iter: 25 18:52:47 -4.01 -631.107485 3 23 ------------------------------------ Converged After 25 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +117.318335 Potential: -253.616699 External: +0.000000 XC: -528.386944 Entropy (-ST): -2.827949 Local: +34.991798 ------------------------- Free Energy: -632.521459 Zero Kelvin: -631.107485 Fermi Level: -3.91949 Dipole Moment: [-46.58865131 -19.56926197 1.4620609 ] Dipole-corrected work function: 2.457429, 5.381551 Forces in eV/Ang: 0 Pt -0.00103 -0.02147 -0.81907 1 Pt 0.01622 -0.00992 -0.75176 2 Pt -0.00934 -0.01024 -0.78744 3 Pt -0.00770 -0.00767 -0.80297 4 Pt -0.00428 -0.01720 -0.79696 5 Pt 0.01296 -0.01375 -0.75917 6 Pt -0.00035 0.00537 -0.80938 7 Pt 0.00669 -0.00606 -0.75947 8 Pt -0.00537 -0.00907 -0.79914 9 Pt -0.00038 -0.01611 -0.79038 10 Pt -0.00190 -0.02398 -0.84209 11 Pt -0.00047 -0.01240 -0.75967 12 Pt -0.02964 0.02368 0.34278 13 Pt 0.01684 0.02083 0.32315 14 Pt 0.02479 0.00252 0.35640 15 Pt 0.01148 0.01233 0.32072 16 Pt 0.00670 -0.00796 0.33967 17 Pt -0.00295 0.01726 0.27293 18 Pt -0.01649 -0.01548 0.30526 19 Pt 0.01592 0.03197 0.33678 20 Pt 0.00529 -0.01213 0.33201 21 Pt 0.01924 0.03146 0.26759 22 Pt 0.02226 -0.01157 0.32079 23 Pt -0.02136 -0.00870 0.36016 24 Pt 0.03040 0.00551 -0.40307 25 Pt 0.05670 0.05377 -0.28867 26 Pt -0.08422 0.01728 -0.28173 27 Pt -0.01971 -0.02071 -0.35438 28 Pt 0.06777 0.02160 -0.28150 29 Pt -0.00621 0.03059 -0.37942 30 Pt 0.06707 0.00859 -0.28099 31 Pt -0.04598 0.04856 -0.37557 32 Pt -0.02911 -0.03526 -0.38835 33 Pt -0.07939 0.01121 -0.35089 34 Pt 0.03593 -0.05670 -0.36116 35 Pt 0.13959 0.08397 -0.22377 36 Pt -0.43144 0.06394 -0.41587 37 Pt 0.26840 0.10976 0.55116 38 Pt -0.18739 -0.20028 0.11176 39 Pt 0.01783 0.14403 0.25212 40 Pt 0.09613 -0.05433 0.76155 41 Pt 0.00714 0.11972 0.58435 42 Pt 0.05095 -0.04800 0.63717 43 Pt -0.13546 0.12813 0.60506 44 Pt 0.15866 0.07087 0.23842 45 Pt -0.15593 -0.10356 -0.14241 46 Pt -0.03790 -0.06184 0.06101 47 Pt 0.00898 -0.03293 0.67007 48 O 1.66528 0.83617 -3.00944 49 H 0.63794 0.52786 2.95636 50 H -1.19801 -1.51450 0.51616 51 O 1.92886 -2.22111 -1.20159 52 H -0.87853 -0.54874 0.60404 53 H -1.15221 0.14054 0.34353 54 O -1.55469 -0.51272 0.75434 55 H 1.93347 -0.02461 1.16249 56 H 1.37979 3.75587 0.16779 57 O 1.89011 -1.22266 0.02623 58 H -2.12607 1.50281 1.00735 59 O 1.66891 -0.28254 0.42074 60 H 0.21089 -0.86862 0.93620 61 O -0.29470 -0.50360 -1.78488 62 H -1.33650 1.57160 0.88851 63 O -1.19517 -4.16643 0.15793 64 H -1.31325 0.15036 0.60137 65 O 1.86135 0.01730 1.24742 66 H -2.05180 0.53096 -1.31674 67 H 0.77913 0.18614 1.35941 68 H -1.31749 1.58650 -0.75517 69 H -1.29096 1.00551 -1.35906 70 H -1.32327 0.50916 0.69922 71 H -1.27803 -0.74010 0.92914 72 O 0.94321 -0.04632 -0.29533 73 H -0.96344 -0.78906 -0.15672 74 H -0.31491 0.10966 0.09463 75 O -3.02166 0.50054 1.98761 76 H -0.07109 -1.12779 0.67152 77 H -5.29400 -0.82466 -1.31996 78 O 3.76447 0.42178 -0.37531 79 H 2.19381 1.81526 0.24967 80 H -2.02385 -0.29643 0.97935 81 O 3.49798 3.64853 5.10977 82 H -2.85133 -0.65030 -3.77522 83 O -4.14201 2.75702 -0.04754 84 H 0.49079 0.20440 0.18799 85 O 3.63984 0.75147 2.32925 86 H -1.26509 0.05023 -0.28515 87 O -0.35993 -1.85968 -2.03496 88 H 1.28617 -1.65597 0.67316 89 O 0.11257 2.42556 -2.48806 90 H 4.61093 -3.51443 -1.08547 91 H 1.04382 1.24035 -0.41531 92 H -0.09375 -3.15606 -1.36850 93 H 0.95048 -1.84695 2.05245 94 H 1.44536 1.14628 -1.08839 95 H -0.30916 -1.23515 3.04456 96 O -4.79822 0.55938 1.82355 97 H 5.31326 -0.97477 -2.21828 98 H 0.21494 0.66716 0.50078 99 O -2.07219 -0.05296 -2.32804 100 H 0.28524 -0.01089 -0.98576 101 H 2.32011 -1.01976 -1.31593 102 O -5.58319 -3.82442 -2.50947 103 H 0.46897 0.14060 1.33210 104 H 0.51200 0.53287 0.61676 105 O -0.58988 0.50973 0.53733 106 H 0.07139 1.41724 2.12304 107 O -0.32839 1.77754 -0.35553 108 H 5.95385 3.17823 1.23182 109 O -1.59285 0.78978 -0.71117 110 H 0.78262 -0.55452 -0.35914 111 O -0.65808 -0.11911 0.05012 112 H 1.34276 0.49445 -0.45841 113 O -1.07569 0.50454 -0.12749 114 H 0.41559 -0.49912 -0.17041 115 H -0.56731 -0.96172 -0.92472 116 H -0.33709 0.21341 -0.25038 117 H -0.02140 -0.45388 -1.75189 118 H -0.84738 -0.62672 -0.70262 119 H 0.46034 0.13785 0.14835 120 O -1.68337 -0.51560 0.95711 121 H -0.10034 -0.32178 0.61073 122 H 1.16779 1.47058 -0.33892 123 O 0.39281 -0.12464 1.46057 124 H -0.34495 0.09019 -0.11461 125 H 0.11111 -1.21856 -0.01372 126 O 2.22447 0.54184 0.05281 127 H 0.06079 1.01850 0.48844 128 H -0.69938 -0.37926 -0.30398 129 O -1.47504 -1.09811 1.09500 130 H 2.65316 0.09177 -1.60843 131 O 1.01424 -0.31656 1.51770 132 H -2.40353 0.11370 -1.59576 133 O 0.58602 0.32934 0.27225 134 H 1.15222 -0.14827 -0.28274 135 O 0.06673 0.83314 2.34509 136 H 0.30630 0.61560 -0.78651 137 O -0.80011 -0.48368 -0.62761 138 H -0.43778 0.02104 -0.96540 139 H -2.19648 -0.22789 0.99843 140 H -0.66114 0.30894 -0.51689 141 H 2.29713 -0.10767 0.73290 142 H -1.13785 -0.52175 -0.26803 143 H -0.24785 0.60232 -0.23640 Positions: 0 Pt 0.0000 0.0000 12.0000 1 Pt 2.7719 0.0000 12.0000 2 Pt 5.5437 0.0000 12.0000 3 Pt 1.3859 2.4005 12.0000 4 Pt 4.1578 2.4005 12.0000 5 Pt 6.9296 2.4005 12.0000 6 Pt 0.0000 4.8010 12.0000 7 Pt 2.7719 4.8010 12.0000 8 Pt 5.5437 4.8010 12.0000 9 Pt 1.3859 7.2015 12.0000 10 Pt 4.1578 7.2015 12.0000 11 Pt 6.9296 7.2015 12.0000 12 Pt 1.3859 0.8002 14.2632 13 Pt 4.1578 0.8002 14.2632 14 Pt 6.9296 0.8002 14.2632 15 Pt 0.0000 3.2007 14.2632 16 Pt 2.7719 3.2007 14.2632 17 Pt 5.5437 3.2007 14.2632 18 Pt 1.3859 5.6012 14.2632 19 Pt 4.1578 5.6012 14.2632 20 Pt 6.9296 5.6012 14.2632 21 Pt 0.0000 8.0017 14.2632 22 Pt 2.7719 8.0017 14.2632 23 Pt 5.5437 8.0017 14.2632 24 Pt 0.0000 1.6003 16.5264 25 Pt 2.7719 1.6003 16.5264 26 Pt 5.5437 1.6003 16.5264 27 Pt 1.3859 4.0008 16.5264 28 Pt 4.1578 4.0008 16.5264 29 Pt 6.9296 4.0008 16.5264 30 Pt 0.0000 6.4013 16.5264 31 Pt 2.7719 6.4013 16.5264 32 Pt 5.5437 6.4013 16.5264 33 Pt 1.3859 8.8018 16.5264 34 Pt 4.1578 8.8018 16.5264 35 Pt 6.9296 8.8018 16.5264 36 Pt 0.0000 0.0000 18.7896 37 Pt 2.7719 0.0000 18.7896 38 Pt 5.5437 0.0000 18.7896 39 Pt 1.3859 2.4005 18.7896 40 Pt 4.1578 2.4005 18.7896 41 Pt 6.9296 2.4005 18.7896 42 Pt 0.0000 4.8010 18.7896 43 Pt 2.7719 4.8010 18.7896 44 Pt 5.5437 4.8010 18.7896 45 Pt 1.3859 7.2015 18.7896 46 Pt 4.1578 7.2015 18.7896 47 Pt 6.9296 7.2015 18.7896 48 O 5.9390 4.8392 21.3190 49 H 6.2738 5.0351 22.2315 50 H 5.1209 4.2666 21.4114 51 O 1.5553 7.5059 21.2451 52 H 4.7171 7.7691 20.7233 53 H 0.6840 6.2203 21.7540 54 O 1.6474 2.6901 21.4719 55 H -0.7057 5.7222 21.2870 56 H 0.7008 1.0975 21.0411 57 O 4.2796 7.2462 21.4939 58 H 2.4253 6.9100 20.9017 59 O 4.1193 3.0968 21.2706 60 H 3.0703 3.2050 21.1787 61 O -0.0304 5.6976 22.0613 62 H -0.2856 -0.2994 23.0931 63 O 0.2588 0.3014 21.0331 64 H 0.9872 -0.3204 20.8167 65 O 5.8278 0.4503 21.5326 66 H 5.0432 0.6571 20.9718 67 H 1.9755 8.0258 21.9851 68 H 4.9144 6.4370 21.4966 69 H 4.2212 2.5161 22.1674 70 H 1.2398 3.5297 21.2118 71 H 6.5627 0.8273 20.9489 72 O 5.7282 5.2765 23.8483 73 H 6.0527 5.8371 24.6289 74 H 4.7837 5.4387 23.8015 75 O 1.9170 8.2704 23.5367 76 H 5.5105 7.6598 23.2363 77 H -1.1592 2.9409 22.8371 78 O 1.7720 1.5707 23.5845 79 H -0.2227 3.7898 22.9475 80 H 0.8820 1.2274 23.8358 81 O 3.3556 6.0837 23.7290 82 H 2.9090 5.8635 22.9246 83 O 4.3857 2.0552 23.6143 84 H 3.6200 1.4403 23.7224 85 O -0.3372 2.8491 23.1917 86 H -0.0956 -0.1340 24.6836 87 O -0.4264 0.3874 23.9148 88 H 1.4721 -0.3960 23.6481 89 O 5.2344 -1.2249 23.8011 90 H 5.0911 1.5340 23.3259 91 H 1.1742 7.5968 23.7621 92 H 3.4042 7.1457 23.7824 93 H 3.2646 5.1804 25.0169 94 H 1.3040 2.2656 22.4423 95 H 5.4740 -0.5360 22.9569 96 O 6.2975 6.4738 26.2517 97 H 7.0261 6.2530 25.7629 98 H 6.1423 5.5874 26.8337 99 O 0.8680 5.9449 24.9270 100 H 4.2875 8.5072 25.2384 101 H -0.4460 3.8595 26.5561 102 O 2.7511 1.1351 26.1666 103 H -0.2943 3.2592 24.9860 104 H 2.9646 0.1097 26.1750 105 O 3.6362 8.1591 25.8974 106 H 0.9937 6.2013 25.7754 107 O 3.6056 4.4314 25.6964 108 H 3.4578 1.7137 26.3591 109 O 0.2083 3.4031 25.8835 110 H 0.1641 -0.3576 26.6927 111 O 0.2167 -1.0866 25.8982 112 H -0.5987 -1.5952 26.1721 113 O 5.8057 1.4642 25.6496 114 H 5.3182 2.3522 25.5523 115 H 0.3557 5.1572 25.1779 116 H 2.9270 7.7269 25.3954 117 H 3.2346 4.7649 26.5579 118 H 2.2368 2.0750 24.2446 119 H 6.5113 1.4567 24.9652 120 O 5.5486 4.9429 28.0598 121 H 5.0053 5.7875 28.2160 122 H 4.9730 4.1115 28.2084 123 O 1.4142 7.3596 27.9884 124 H 4.7848 8.0961 28.2441 125 H 0.8169 5.7751 28.2048 126 O 1.5242 2.6273 28.0105 127 H 0.7853 4.0989 28.2115 128 H 1.0231 1.8397 28.3169 129 O 4.2623 7.2930 27.9859 130 H 2.3811 7.4307 28.2153 131 O 4.3356 2.5895 27.9965 132 H 3.3649 2.5417 28.2007 133 O 0.2479 4.9492 28.0491 134 H -1.0062 -0.1429 28.2634 135 O 0.0079 -0.0931 28.1365 136 H 0.4288 -0.9950 28.2863 137 O 5.8450 -0.0379 28.0083 138 H 5.4035 0.8079 28.2709 139 H 1.4142 7.3596 28.9884 140 H 4.2623 7.2930 26.9859 141 H 4.3356 2.5895 28.9965 142 H 1.5242 2.6273 27.0105 143 H 5.8450 -0.0379 27.0083 .-------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H H H O H | | | O H O H | | H H | | H O H OHO H | | HO| H O H HO H | HH H H H H | | OH O H OO HH H| | |O H OHH H H | | |H HH O O | | |HO O H | | H OH H O H HH OHO | | H| HH H O O | | HO H O | | | Pt OPt Pt | |OHPt | PPt H Ht Pt | | | | | PPt PPt PPt | Pt PPt Pt Pt | | Pt Pt Pt | |Pt |PPt Pt Pt | | | | | Pt | PPt Pt Pt | | PPt| PPt PPt | | | | | Pt Pt Pt | Pt |Pt Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.315576 0.000000 0.000000 32 0.2599 2. axis: yes 0.000000 9.602000 0.000000 40 0.2400 3. axis: no 0.000000 0.000000 40.996481 160 0.2562 Pt-setup: name : Platinum id : f04f522592575c47ad794f6b4a415b4b Z : 78 valence: 16 core : 62 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/Pt.RPBE.gz cutoffs: 1.29(comp), 2.26(filt), 2.26(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.307 5p(6) -55.971 1.371 6p(0) -0.856 1.371 5d(9) -6.087 1.307 *s 21.695 1.307 *d 21.125 1.307 LCAO basis set for Pt: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/Pt.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=1, rc=3.5781 Bohr: 5p-sz confined orbital l=1, rc=13.6250 Bohr: 6p-sz confined orbital l=2, rc=6.0938 Bohr: 5d-sz confined orbital l=0, rc=5.0625 Bohr: 6s-dz split-valence wave l=1, rc=2.4219 Bohr: 5p-dz split-valence wave l=1, rc=8.3281 Bohr: 6p-dz split-valence wave l=2, rc=3.6406 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization O-setup: name : Oxygen id : 08071ca1eed670e7821b24b7eb4d558c Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/O.RPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.688 2p(4) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization H-setup: name : Hydrogen id : ea3f9156a1dc40d47a60fdce8f8bd75d Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/opt/common/gpaw-setups-0.9.11271/H.RPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/opt/common/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 64*80*320 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 5 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Dipole correction along z-axis Reference Energy: -24084901.785944 Total number of cores used: 16 Domain Decomposition: 1 x 2 x 8 Diagonalizer layout: BLACS 4 x 4 grid with 64 x 64 blocksize Symmetries present: 1 4 k-points: 2 x 2 x 1 Monkhorst-Pack grid 2 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 144 Number of Atomic Orbitals: 2032 Number of Bands in Calculation: 768 Bands to Converge: Occupied States Only Number of Valence Electrons: 1024 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 18:58:00 -631.934443 4 81 iter: 2 18:59:14 -2.38 -638.703827 4 125 iter: 3 19:00:27 -1.88 -631.691068 4 122 iter: 4 19:01:36 -2.54 -631.612683 3 67 iter: 5 19:02:46 -2.54 -631.421477 4 75 iter: 6 19:03:54 -2.86 -631.409332 3 48 iter: 7 19:05:02 -2.91 -631.406526 3 51 iter: 8 19:06:12 -2.91 -631.606624 3 82 iter: 9 19:07:22 -2.57 -631.400129 3 79 iter: 10 19:08:28 -3.02 -631.385486 3 27 iter: 11 19:09:35 -3.32 -631.385804 3 34 iter: 12 19:10:40 -3.35 -631.384191 2 14 iter: 13 19:11:47 -3.48 -631.383610 2 29 iter: 14 19:12:54 -3.57 -631.387438 2 34 iter: 15 19:14:00 -3.34 -631.383769 3 34 iter: 16 19:15:06 -3.63 -631.382821 3 17 iter: 17 19:16:11 -3.90 -631.382679 2 11 iter: 18 19:17:17 -3.96 -631.382590 2 11 iter: 19 19:18:22 -4.06 -631.382693 2 10 ------------------------------------ Converged After 19 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24084901.785944) ------------------------- Kinetic: +124.732921 Potential: -259.170462 External: +0.000000 XC: -530.580536 Entropy (-ST): -2.828234 Local: +35.049500 ------------------------- Free Energy: -632.796810 Zero Kelvin: -631.382693 Fermi Level: -3.86964 Dipole Moment: [-46.30521602 -20.42186006 1.51141231] Dipole-corrected work function: 2.358227, 5.381051 Forces in eV/Ang: 0 Pt -0.00156 -0.01913 -0.82895 1 Pt 0.01611 -0.00836 -0.76353 2 Pt -0.00905 -0.00780 -0.80066 3 Pt -0.00766 -0.00748 -0.81602 4 Pt -0.00468 -0.01715 -0.80770 5 Pt 0.01291 -0.01412 -0.77067 6 Pt -0.00055 0.00227 -0.81962 7 Pt 0.00647 -0.00878 -0.77108 8 Pt -0.00489 -0.01206 -0.81297 9 Pt 0.00103 -0.01555 -0.80225 10 Pt -0.00183 -0.02228 -0.85163 11 Pt -0.00126 -0.01262 -0.77059 12 Pt -0.03020 0.02484 0.33054 13 Pt 0.01699 0.02276 0.31042 14 Pt 0.02495 0.00293 0.34653 15 Pt 0.01190 0.01033 0.31245 16 Pt 0.00601 -0.00929 0.33140 17 Pt -0.00237 0.01636 0.26216 18 Pt -0.01779 -0.01671 0.28876 19 Pt 0.01610 0.02907 0.32702 20 Pt 0.00517 -0.01402 0.32020 21 Pt 0.02036 0.03095 0.25319 22 Pt 0.01971 -0.01131 0.31297 23 Pt -0.01963 -0.00728 0.34736 24 Pt 0.03204 0.00582 -0.40318 25 Pt 0.05653 0.05544 -0.28881 26 Pt -0.08437 0.01864 -0.28455 27 Pt -0.01904 -0.02110 -0.35883 28 Pt 0.07100 0.01682 -0.27977 29 Pt -0.00819 0.02713 -0.38501 30 Pt 0.06960 0.00823 -0.28302 31 Pt -0.05206 0.04456 -0.37998 32 Pt -0.02918 -0.03748 -0.39398 33 Pt -0.07843 0.01511 -0.35140 34 Pt 0.03786 -0.05334 -0.36358 35 Pt 0.13056 0.08222 -0.24452 36 Pt -0.45821 0.01840 -0.51765 37 Pt 0.25531 0.10986 0.52013 38 Pt -0.18837 -0.20427 0.07617 39 Pt 0.01484 0.14512 0.26323 40 Pt 0.08305 -0.04333 0.75576 41 Pt 0.01783 0.12676 0.54159 42 Pt 0.04579 -0.04430 0.60950 43 Pt -0.13674 0.12625 0.56882 44 Pt 0.18030 0.08631 0.27833 45 Pt -0.16113 -0.08719 -0.07392 46 Pt -0.04141 -0.07543 -0.06316 47 Pt 0.00964 -0.03242 0.65831 48 O 1.40868 0.57291 -1.38081 49 H 0.14057 0.03072 0.52180 50 H 0.00899 -0.69824 0.42798 51 O 2.46982 -2.19192 -0.89589 52 H 0.29518 -0.24528 0.08778 53 H 2.67439 1.82769 -1.51347 54 O -1.77553 -0.88344 1.60669 55 H 0.97535 -0.19757 1.30274 56 H 2.64903 4.82591 0.47826 57 O 1.05286 -0.68233 0.39715 58 H -2.60125 1.83759 1.16295 59 O 0.41164 -0.43088 0.64283 60 H 1.04014 -0.89358 1.05536 61 O -2.43587 -2.35577 -0.33848 62 H -1.45800 2.18342 2.61843 63 O -2.55984 -3.96577 0.55187 64 H 0.11279 -0.73038 0.14214 65 O -0.21106 0.32918 0.53747 66 H -1.05386 0.18012 -0.71545 67 H 0.74271 -0.07552 0.07871 68 H -1.13067 0.33639 -0.62578 69 H -0.42983 1.14242 -1.19011 70 H -1.22967 0.72814 -0.18885 71 H -0.39294 -0.47143 0.42796 72 O 2.87257 -0.28539 -0.03595 73 H -1.24462 -0.78285 -0.23096 74 H -2.03036 0.61445 -0.47847 75 O -2.71781 1.18256 2.17218 76 H 0.62044 -2.38590 -0.02795 77 H -5.56982 -0.97045 -1.57478 78 O 2.27496 -1.12781 -2.21816 79 H 2.29189 1.40406 0.30532 80 H -1.91261 0.01406 1.20034 81 O 1.66656 2.52154 2.43921 82 H -0.61198 -0.38067 -1.77800 83 O -1.82830 2.27826 -0.76753 84 H -0.07708 -0.41482 0.31880 85 O 4.17604 1.07493 2.23072 86 H 0.40928 -1.54547 1.01530 87 O -1.34268 -1.14775 -4.41530 88 H 1.76506 -2.04594 -0.26631 89 O -0.72160 3.70334 -1.18120 90 H 3.31662 -2.58233 -0.73463 91 H 1.01685 0.91324 0.07779 92 H 0.52295 -2.57242 -1.22362 93 H 1.00627 -1.58534 1.74095 94 H 1.48443 1.24272 -0.94374 95 H -0.34553 -1.16413 2.94179 96 O -4.58736 0.41619 2.26895 97 H 4.76642 -0.84237 -2.24167 98 H 0.35814 1.08659 0.00755 99 O -2.57494 -0.75396 -5.81797 100 H 0.28003 -0.40067 -0.92997 101 H 1.01272 -0.69475 -0.72250 102 O -1.94568 -2.84679 -2.08245 103 H -0.06753 0.09699 1.42842 104 H -0.06002 1.85563 0.59977 105 O -0.20407 0.83174 -0.29222 106 H 0.75281 2.23750 5.92015 107 O 0.29063 1.18110 -1.21536 108 H 1.97463 0.88744 0.00224 109 O -0.58302 0.60062 -0.72921 110 H 0.93742 -1.00498 -0.35904 111 O 0.76960 1.05884 -0.13259 112 H 0.67493 -0.30077 0.06450 113 O -1.52931 0.81854 0.18879 114 H 0.50411 -1.17235 0.01483 115 H -0.84129 -1.49162 -0.55227 116 H -0.66903 0.11666 -0.03967 117 H -0.25265 -0.37914 0.07807 118 H 0.45815 1.23983 2.29043 119 H 0.47122 0.17386 -0.49693 120 O -1.69352 -0.51700 0.97017 121 H -0.11047 -0.29586 0.62101 122 H 1.16604 1.45213 -0.34375 123 O 0.38140 -0.12696 1.46555 124 H -0.33871 0.08807 -0.10971 125 H 0.11245 -1.20434 -0.02661 126 O 2.20011 0.57237 0.02870 127 H 0.06112 1.02522 0.50420 128 H -0.68853 -0.37231 -0.31671 129 O -1.44206 -1.12312 1.11251 130 H 2.63479 0.09472 -1.60544 131 O 1.03970 -0.26782 1.54801 132 H -2.41834 0.10961 -1.58250 133 O 0.59678 0.29614 0.23370 134 H 1.10390 -0.15060 -0.31632 135 O 0.11588 0.83326 2.38087 136 H 0.33392 0.56113 -0.72337 137 O -0.77131 -0.46838 -0.64122 138 H -0.43773 0.01222 -0.96635 139 H -2.18524 -0.23278 1.01200 140 H -0.65588 0.28091 -0.50156 141 H 2.29723 -0.11335 0.73130 142 H -1.12441 -0.55251 -0.27227 143 H -0.23021 0.57781 -0.23946 Memory usage: 596.25 MB ========================================================== Timing: incl. excl. ========================================================== Force calculation: 4406.758 160.989 0.4% | LCAO forces: 4245.770 0.388 0.0% | Complicated loop: 464.625 464.625 1.1% | Get density matrix: 3475.843 3475.843 8.3% |--| Initial: 0.000 0.000 0.0% | Not so complicated loop: 238.742 238.742 0.6% | Potential: 45.785 45.785 0.1% | Prepare TCI loop: 20.386 0.006 0.0% | Get neighbors: 9.447 9.447 0.0% | broadcast dH: 10.933 10.933 0.0% | Wait for sum: 0.000 0.000 0.0% | Initialization: 1350.917 836.088 2.0% || Basic WFS set positions: 0.126 0.124 0.0% | Redistribute: 0.002 0.002 0.0% | Basis functions set positions: 2.578 2.578 0.0% | Calculate density matrix: 260.645 260.645 0.6% | Construct density: 0.002 0.002 0.0% | Distribute overlap matrix: 13.808 13.808 0.0% | Hamiltonian: 197.964 0.002 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 31.594 31.594 0.1% | Hartree integrate/restrict: 0.376 0.376 0.0% | Initialize Hamiltonian: 0.003 0.003 0.0% | Poisson: 163.139 163.139 0.4% | XC 3D grid: 2.840 2.840 0.0% | vbar: 0.009 0.009 0.0% | Redistribute: 0.005 0.005 0.0% | Symmetrize density: 0.001 0.001 0.0% | TCI: Calculate S, T, P: 38.352 38.352 0.1% | TCI: Evaluate splines: 1.349 1.349 0.0% | SCF-cycle: 35966.136 2.213 0.0% | Density: 11093.754 0.014 0.0% | Atomic density matrices: 0.006 0.006 0.0% | Mix: 4.362 4.362 0.0% | Multipole moments: 4230.453 4230.453 10.1% |---| Normalize: 0.134 0.134 0.0% | Pseudo density: 6858.784 0.446 0.0% | Calculate density matrix: 6858.270 6858.270 16.4% |------| Construct density: 0.054 0.054 0.0% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 3264.566 0.056 0.0% | Atomic: 0.003 0.003 0.0% | Communicate energies: 768.066 768.066 1.8% || Hartree integrate/restrict: 9.132 9.132 0.0% | Poisson: 2418.221 2418.221 5.8% |-| XC 3D grid: 68.881 68.881 0.2% | vbar: 0.207 0.207 0.0% | LCAO eigensolver: 21605.603 1.171 0.0% | Atomic Hamiltonian: 0.010 0.010 0.0% | Blacs Orbital Layouts: 12670.124 0.752 0.0% | General diagonalize: 12296.073 12296.073 29.5% |-----------| Redistribute coefs: 126.931 126.931 0.3% | Send coefs to domains: 246.367 246.367 0.6% | Calculate projections: 0.011 0.011 0.0% | Distribute overlap matrix: 8817.388 8765.765 21.0% |-------| Distribute overlap matrix: 51.623 51.623 0.1% | Potential matrix: 17.079 17.079 0.0% | Sum over cells: 99.820 99.820 0.2% | Other: 9.915 9.915 0.0% | ========================================================== Total: 41733.726 100.0% ========================================================== date: Wed Jun 4 19:21:52 2014