___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7894M |___|_| User: askhl@b009.dcsc.fysik.dtu.dk Date: Fri Jun 24 14:04:28 2011 Arch: x86_64 Pid: 1595 Dir: /home/camp/askhl/gpaw/gpaw ase: /opt/campos-ase3/3.5.0.2113/1.el5.fys.python2.4/lib64/python2.4/site-packages/ase version: 3.5.0.2113 numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy units: Angstrom and eV **NOTE**: please start using occupations=FermiDirac(width). Memory estimate --------------- Process memory now: 24.89 MiB Calculator 770.75 MiB Density 147.68 MiB Arrays 19.30 MiB Localized functions 97.53 MiB Mixer 13.36 MiB Interpolator 17.49 MiB Hamiltonian 80.45 MiB Arrays 12.62 MiB Restrictor 11.75 MiB XC 0.00 MiB Poisson 48.85 MiB vbar 7.24 MiB Wavefunctions 542.63 MiB Arrays psit_nG 172.19 MiB Eigensolver 179.61 MiB Projectors 16.25 MiB Overlap op 172.39 MiB Kinetic operator 2.19 MiB Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 1.1544 2.1208 17.2154 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:05:15 -0.6 -93.61236 3 22 iter: 2 14:05:39 -1.7 -103.75826 3 iter: 3 14:06:03 -2.1 -105.17190 2 iter: 4 14:06:33 -2.9 -1.2 -103.94198 4 10 iter: 5 14:07:03 -2.4 -1.2 -100.81928 7 12 iter: 6 14:07:32 -2.3 -1.2 -98.35973 6 11 iter: 7 14:08:03 -2.5 -1.3 -97.44026 3 11 iter: 8 14:08:31 -3.0 -1.4 -97.34660 3 6 iter: 9 14:09:01 -3.4 -1.5 -97.77975 3 9 iter: 10 14:09:31 -2.2 -1.4 -96.13027 3 12 iter: 11 14:10:00 -2.6 -1.7 -96.22934 3 8 iter: 12 14:10:29 -3.0 -1.9 -96.16195 4 9 iter: 13 14:10:59 -3.0 -2.0 -96.37839 4 11 iter: 14 14:11:27 -3.8 -2.0 -96.33723 3 4 iter: 15 14:11:56 -3.5 -2.0 -96.12733 3 9 iter: 16 14:12:25 -3.6 -2.2 -96.10498 3 6 iter: 17 14:12:55 -3.7 -2.4 -96.17657 4 10 iter: 18 14:13:23 -4.3 -2.3 -96.12636 3 6 iter: 19 14:13:52 -4.8 -2.4 -96.11894 3 4 iter: 20 14:14:20 -4.8 -2.5 -96.10652 3 5 iter: 21 14:14:49 -4.6 -2.6 -96.09559 3 7 iter: 22 14:15:17 -4.7 -2.8 -96.09782 3 4 iter: 23 14:15:46 -4.6 -2.7 -96.09456 3 7 iter: 24 14:16:15 -5.1 -3.1 -96.09581 3 4 iter: 25 14:16:43 -5.5 -3.1 -96.09239 2 3 iter: 26 14:17:11 -6.0 -3.1 -96.09436 2 3 iter: 27 14:17:39 -5.7 -3.1 -96.09574 2 3 iter: 28 14:18:07 -6.2 -3.1 -96.09408 2 2 iter: 29 14:18:35 -5.6 -3.0 -96.09745 3 4 iter: 30 14:19:03 -5.9 -3.0 -96.09290 2 3 iter: 31 14:19:31 -6.5 -3.1 -96.09196 2 2 iter: 32 14:19:59 -5.6 -3.1 -96.09283 3 3 iter: 33 14:20:27 -6.5 -3.1 -96.09477 2 2 iter: 34 14:20:55 -6.7 -3.1 -96.09440 2 2 iter: 35 14:21:23 -6.0 -3.1 -96.09309 3 3 iter: 36 14:21:51 -6.2 -3.2 -96.09377 2 2 iter: 37 14:22:19 -6.6 -3.3 -96.09371 2 2 iter: 38 14:22:47 -6.3 -3.4 -96.09260 2 2 iter: 39 14:23:15 -6.5 -3.4 -96.09293 2 2 iter: 40 14:23:43 -5.8 -3.3 -96.09482 2 3 iter: 41 14:24:11 -6.9 -3.4 -96.09612 2 2 iter: 42 14:24:39 -6.9 -3.4 -96.09623 2 2 iter: 43 14:25:07 -6.8 -3.4 -96.09487 2 2 iter: 44 14:25:35 -6.7 -3.5 -96.09514 2 3 iter: 45 14:26:03 -7.1 -3.5 -96.09568 2 2 iter: 46 14:26:30 -6.8 -3.5 -96.09418 2 2 iter: 47 14:26:58 -7.3 -3.5 -96.09519 2 2 iter: 48 14:27:27 -6.6 -3.6 -96.09678 3 3 iter: 49 14:27:55 -6.7 -3.6 -96.09531 2 2 iter: 50 14:28:23 -6.8 -3.8 -96.09521 2 2 iter: 51 14:28:51 -7.1 -3.6 -96.09617 2 2 iter: 52 14:29:18 -7.4 -4.0 -96.09607 2 2 iter: 53 14:29:46 -8.0 -4.0 -96.09594 2 1 iter: 54 14:30:14 -8.2 -3.9 -96.09509 2 1 iter: 55 14:30:43 -7.9 -3.9 -96.09556 2 2 iter: 56 14:31:11 -8.2 -3.9 -96.09516 2 2 iter: 57 14:31:38 -7.7 -4.0 -96.09444 2 2 iter: 58 14:32:07 -8.2 -4.1 -96.09548 2 1 iter: 59 14:32:35 -7.8 -4.1 -96.09519 2 2 iter: 60 14:33:03 -7.7 -4.2 -96.09521 2 2 iter: 61 14:33:30 -8.4 -4.2 -96.09387 2 1 iter: 62 14:33:58 -8.2 -4.2 -96.09522 2 2 iter: 63 14:34:26 -8.2 -4.3 -96.09517 2 2 iter: 64 14:34:54 -8.7 -4.4 -96.09421 2 1 iter: 65 14:35:22 -8.0 -4.4 -96.09460 2 2 iter: 66 14:35:49 -8.5 -4.5 -96.09409 2 1 iter: 67 14:36:17 -8.3 -4.4 -96.09533 2 2 iter: 68 14:36:45 -8.4 -4.4 -96.09521 2 2 iter: 69 14:37:13 -8.7 -4.6 -96.09507 2 2 iter: 70 14:37:41 -9.0 -4.8 -96.09446 2 1 ------------------------------------ Converged After 70 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.42709 Potential: +188.54261 External: +0.00000 XC: -34.79187 Entropy (-ST): -1.06358 Local: +5.11368 ------------------------- Free Energy: -96.62625 Zero Kelvin: -96.09446 Fermi Level: -0.53713 Total Charge: 0.000000 electrons Dipole Moment: [ 3.44621063 -0.73043212 -0.23927117] Forces in eV/Ang: 0 Pt 0.08455 -0.66219 -0.32027 1 Pt 0.08455 0.66221 -0.32021 2 Pt 0.73208 0.00002 -0.50031 3 Pt 0.04128 0.00000 -0.23391 4 Pt -0.12872 -0.03196 0.53271 5 Pt -0.12872 0.03200 0.53271 6 Pt -0.44503 -0.00003 -0.21538 7 Pt -0.48725 -0.00003 0.97919 8 Pt -0.03474 0.03342 -0.00496 9 Pt -0.03474 -0.03344 -0.00496 10 Pt 0.49230 -0.00000 -0.27424 11 Pt 0.50926 -0.00001 -0.34012 12 Pt 0.04332 -0.01424 -0.76131 13 Pt 0.04332 0.01428 -0.76130 14 Pt -0.01697 0.00001 0.06507 15 Pt -0.09261 -0.00000 0.13448 16 Pt -0.18376 -0.00406 0.77960 17 Pt -0.18376 0.00410 0.77960 18 O -0.31160 0.00004 -0.04842 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 1.1499 2.1208 17.2147 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:38:23 -3.5 -96.08430 2 5 iter: 2 14:38:52 -4.4 -3.1 -96.10169 2 2 iter: 3 14:39:20 -4.7 -3.2 -96.10369 2 2 iter: 4 14:39:48 -5.7 -3.1 -96.09996 2 3 iter: 5 14:40:17 -5.7 -3.1 -96.09870 2 3 iter: 6 14:40:45 -6.1 -3.3 -96.09885 2 2 iter: 7 14:41:13 -5.9 -3.2 -96.09829 2 4 iter: 8 14:41:42 -6.1 -3.1 -96.09877 2 4 iter: 9 14:42:10 -6.4 -3.2 -96.09881 2 2 iter: 10 14:42:38 -6.3 -3.1 -96.09882 2 3 iter: 11 14:43:07 -5.7 -3.1 -96.09745 2 3 iter: 12 14:43:35 -6.3 -3.4 -96.09749 2 2 iter: 13 14:44:03 -6.7 -3.7 -96.09707 2 2 iter: 14 14:44:31 -6.8 -4.1 -96.09667 2 2 iter: 15 14:44:59 -7.2 -3.7 -96.09685 2 2 iter: 16 14:45:27 -7.4 -3.7 -96.09608 2 2 iter: 17 14:45:55 -7.3 -3.8 -96.09616 2 2 iter: 18 14:46:23 -7.7 -4.1 -96.09667 2 2 iter: 19 14:46:52 -7.8 -4.0 -96.09627 2 2 iter: 20 14:47:20 -7.7 -4.3 -96.09636 2 2 iter: 21 14:47:48 -8.3 -4.1 -96.09699 1 1 iter: 22 14:48:16 -9.0 -4.3 -96.09679 2 1 iter: 23 14:48:44 -8.2 -4.6 -96.09661 2 2 iter: 24 14:49:12 -8.8 -3.9 -96.09711 2 1 iter: 25 14:49:39 -8.8 -4.2 -96.09696 2 1 iter: 26 14:50:07 -8.6 -4.8 -96.09672 2 2 iter: 27 14:50:35 -9.0 -4.4 -96.09667 2 1 iter: 28 14:51:03 -9.2 -4.3 -96.09649 2 1 ------------------------------------ Converged After 28 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.58923 Potential: +188.69430 External: +0.00000 XC: -34.78657 Entropy (-ST): -1.06364 Local: +5.11682 ------------------------- Free Energy: -96.62831 Zero Kelvin: -96.09649 Fermi Level: -0.53677 Total Charge: 0.000000 electrons Dipole Moment: [ 3.44209575 -0.73065873 -0.23857821] Forces in eV/Ang: 0 Pt 0.08690 -0.66859 -0.32630 1 Pt 0.08687 0.66863 -0.32629 2 Pt 0.73262 0.00003 -0.49804 3 Pt 0.04139 0.00000 -0.23512 4 Pt -0.12923 -0.03157 0.53250 5 Pt -0.12923 0.03159 0.53251 6 Pt -0.44579 0.00002 -0.21617 7 Pt -0.48774 -0.00001 0.97944 8 Pt -0.03473 0.03356 -0.00609 9 Pt -0.03474 -0.03356 -0.00607 10 Pt 0.49285 0.00000 -0.27516 11 Pt 0.51006 0.00001 -0.34193 12 Pt 0.04410 -0.01429 -0.76343 13 Pt 0.04410 0.01427 -0.76342 14 Pt -0.01819 -0.00003 0.06229 15 Pt -0.09386 0.00000 0.13141 16 Pt -0.18430 -0.00418 0.77612 17 Pt -0.18430 0.00412 0.77615 18 O -0.31984 0.00003 -0.03780 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 1.1102 2.1208 17.2101 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:51:48 -1.6 -95.22318 3 8 iter: 2 14:52:18 -2.5 -2.1 -96.57071 3 9 iter: 3 14:52:48 -3.1 -2.1 -96.59430 3 7 iter: 4 14:53:18 -5.2 -2.3 -96.61265 2 2 iter: 5 14:53:49 -3.1 -2.3 -96.45186 3 10 iter: 6 14:54:21 -3.4 -2.0 -96.20234 3 11 iter: 7 14:54:51 -3.8 -2.2 -96.14915 3 6 iter: 8 14:55:20 -4.2 -2.4 -96.12724 2 5 iter: 9 14:55:50 -4.7 -2.5 -96.12267 3 4 iter: 10 14:56:19 -4.4 -2.6 -96.11996 2 4 iter: 11 14:56:48 -4.6 -2.6 -96.11263 2 4 iter: 12 14:57:17 -4.3 -2.8 -96.11384 3 5 iter: 13 14:57:47 -4.8 -2.9 -96.10791 2 3 iter: 14 14:58:16 -5.4 -3.2 -96.10793 2 3 iter: 15 14:58:46 -5.7 -3.3 -96.10898 2 3 iter: 16 14:59:15 -5.4 -3.2 -96.11022 2 4 iter: 17 14:59:45 -5.6 -3.2 -96.10789 2 3 iter: 18 15:00:15 -6.0 -3.5 -96.10787 2 3 iter: 19 15:00:44 -6.6 -3.7 -96.10809 1 2 iter: 20 15:01:13 -6.8 -3.8 -96.10794 2 2 iter: 21 15:01:42 -6.7 -3.8 -96.10830 2 2 iter: 22 15:02:11 -7.6 -3.8 -96.10811 2 2 iter: 23 15:02:40 -6.9 -3.9 -96.10806 2 2 iter: 24 15:03:09 -7.4 -3.7 -96.10851 2 2 iter: 25 15:03:38 -6.6 -3.8 -96.10858 2 3 iter: 26 15:04:07 -6.6 -3.4 -96.10810 2 3 iter: 27 15:04:36 -7.6 -3.7 -96.10837 2 2 iter: 28 15:05:05 -7.5 -3.8 -96.10833 2 2 iter: 29 15:05:34 -8.2 -4.4 -96.10818 2 2 iter: 30 15:06:03 -8.6 -4.2 -96.10818 2 1 iter: 31 15:06:32 -8.8 -4.3 -96.10815 2 1 iter: 32 15:07:01 -8.3 -4.6 -96.10811 2 2 iter: 33 15:07:29 -8.2 -4.1 -96.10812 2 2 iter: 34 15:07:59 -8.7 -4.6 -96.10809 2 2 iter: 35 15:08:27 -9.2 -4.5 -96.10817 2 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.42964 Potential: +188.54390 External: +0.00000 XC: -34.81013 Entropy (-ST): -1.06315 Local: +5.11927 ------------------------- Free Energy: -96.63975 Zero Kelvin: -96.10817 Fermi Level: -0.53492 Total Charge: -0.000000 electrons Dipole Moment: [ 3.40253877 -0.7313599 -0.23750773] Forces in eV/Ang: 0 Pt 0.07346 -0.70300 -0.33920 1 Pt 0.07346 0.70309 -0.33921 2 Pt 0.73014 -0.00001 -0.49040 3 Pt 0.02539 -0.00002 -0.22529 4 Pt -0.12902 -0.03089 0.52570 5 Pt -0.12901 0.03091 0.52570 6 Pt -0.44042 0.00001 -0.21848 7 Pt -0.47970 -0.00001 0.97687 8 Pt -0.03624 0.03315 -0.00372 9 Pt -0.03623 -0.03313 -0.00371 10 Pt 0.49072 -0.00001 -0.27178 11 Pt 0.50861 0.00000 -0.34150 12 Pt 0.04316 -0.01445 -0.75989 13 Pt 0.04316 0.01442 -0.75988 14 Pt -0.01535 -0.00002 0.06536 15 Pt -0.09121 0.00000 0.13308 16 Pt -0.18500 -0.00497 0.78173 17 Pt -0.18501 0.00492 0.78173 18 O -0.25421 -0.00003 0.00301 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 1.0704 2.1208 17.2061 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:09:11 -1.6 -95.18323 2 6 iter: 2 15:09:41 -2.6 -2.2 -96.56704 3 7 iter: 3 15:10:11 -3.1 -2.2 -96.60800 3 5 iter: 4 15:10:41 -5.3 -2.3 -96.61984 1 2 iter: 5 15:11:12 -3.3 -2.3 -97.28756 3 12 iter: 6 15:11:43 -3.6 -1.7 -96.32501 3 11 iter: 7 15:12:14 -3.7 -2.1 -96.17203 3 9 iter: 8 15:12:45 -3.7 -2.4 -96.13963 3 6 iter: 9 15:13:14 -4.3 -2.5 -96.13551 3 4 iter: 10 15:13:43 -4.7 -2.6 -96.12618 2 3 iter: 11 15:14:13 -4.3 -2.7 -96.13241 2 5 iter: 12 15:14:43 -4.6 -2.7 -96.11969 2 5 iter: 13 15:15:12 -4.4 -3.0 -96.11798 2 4 iter: 14 15:15:42 -5.1 -2.9 -96.11795 2 4 iter: 15 15:16:11 -5.7 -3.2 -96.11833 2 3 iter: 16 15:16:41 -5.9 -3.2 -96.11818 2 3 iter: 17 15:17:11 -5.3 -3.3 -96.13147 2 6 iter: 18 15:17:41 -5.6 -2.7 -96.11944 2 5 iter: 19 15:18:11 -6.2 -3.3 -96.11840 2 3 iter: 20 15:18:40 -6.8 -3.7 -96.11804 2 2 iter: 21 15:19:09 -6.5 -3.7 -96.11804 2 3 iter: 22 15:19:38 -7.2 -3.6 -96.11803 2 2 iter: 23 15:20:08 -6.9 -3.7 -96.11796 2 2 iter: 24 15:20:37 -7.3 -3.8 -96.11785 2 2 iter: 25 15:21:07 -7.6 -3.9 -96.11792 2 2 iter: 26 15:21:36 -7.4 -3.9 -96.11809 2 2 iter: 27 15:22:06 -7.3 -3.7 -96.11794 2 2 iter: 28 15:22:35 -7.8 -4.0 -96.11774 2 2 iter: 29 15:23:04 -7.7 -4.1 -96.11785 2 2 iter: 30 15:23:33 -8.4 -4.0 -96.11792 2 1 iter: 31 15:24:03 -7.7 -4.2 -96.11793 2 2 iter: 32 15:24:31 -8.4 -3.8 -96.11777 2 1 iter: 33 15:25:00 -9.1 -4.1 -96.11780 2 1 ------------------------------------ Converged After 33 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.38852 Potential: +188.49807 External: +0.00000 XC: -34.81665 Entropy (-ST): -1.06299 Local: +5.12080 ------------------------- Free Energy: -96.64929 Zero Kelvin: -96.11780 Fermi Level: -0.53378 Total Charge: 0.000000 electrons Dipole Moment: [ 3.35522961 -0.73154849 -0.2352376 ] Forces in eV/Ang: 0 Pt 0.06625 -0.72529 -0.35071 1 Pt 0.06625 0.72539 -0.35074 2 Pt 0.72365 0.00004 -0.49056 3 Pt 0.01017 -0.00003 -0.23151 4 Pt -0.12814 -0.02891 0.51222 5 Pt -0.12814 0.02891 0.51225 6 Pt -0.43670 0.00001 -0.22458 7 Pt -0.47263 -0.00001 0.97000 8 Pt -0.03796 0.03305 -0.00493 9 Pt -0.03796 -0.03304 -0.00490 10 Pt 0.48931 -0.00001 -0.27306 11 Pt 0.50815 0.00001 -0.34696 12 Pt 0.04293 -0.01475 -0.76277 13 Pt 0.04294 0.01472 -0.76275 14 Pt -0.01511 -0.00003 0.05849 15 Pt -0.09140 0.00002 0.12493 16 Pt -0.18437 -0.00549 0.77414 17 Pt -0.18437 0.00543 0.77418 18 O -0.21897 -0.00003 0.00968 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 1.0306 2.1208 17.2023 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:25:45 -1.6 -95.28978 3 8 iter: 2 15:26:16 -2.5 -2.1 -96.60254 3 10 iter: 3 15:26:46 -3.1 -2.1 -96.61184 3 7 iter: 4 15:27:15 -5.2 -2.3 -96.62780 2 2 iter: 5 15:27:47 -3.2 -2.3 -96.70611 3 11 iter: 6 15:28:18 -3.4 -1.9 -96.20786 3 11 iter: 7 15:28:48 -3.8 -2.3 -96.17995 3 8 iter: 8 15:29:18 -4.0 -2.3 -96.14331 3 7 iter: 9 15:29:47 -4.6 -2.5 -96.14091 3 3 iter: 10 15:30:17 -5.0 -2.6 -96.13621 3 4 iter: 11 15:30:46 -4.6 -2.7 -96.13218 3 4 iter: 12 15:31:16 -5.2 -2.8 -96.13474 2 2 iter: 13 15:31:45 -5.3 -2.8 -96.13109 3 3 iter: 14 15:32:15 -4.5 -3.0 -96.12910 2 4 iter: 15 15:32:45 -5.2 -3.0 -96.13107 2 3 iter: 16 15:33:14 -5.2 -3.0 -96.12738 2 3 iter: 17 15:33:44 -5.5 -3.1 -96.13178 2 3 iter: 18 15:34:13 -4.6 -3.0 -96.12444 2 4 iter: 19 15:34:43 -5.6 -3.4 -96.12712 2 3 iter: 20 15:35:12 -6.7 -3.7 -96.12692 2 2 iter: 21 15:35:42 -7.0 -3.8 -96.12662 2 2 iter: 22 15:36:10 -7.2 -3.8 -96.12675 2 2 iter: 23 15:36:40 -6.7 -3.9 -96.12667 2 3 iter: 24 15:37:09 -7.4 -3.7 -96.12684 2 2 iter: 25 15:37:39 -7.5 -3.7 -96.12691 2 2 iter: 26 15:38:08 -7.4 -3.9 -96.12689 2 2 iter: 27 15:38:38 -7.3 -4.0 -96.12685 2 2 iter: 28 15:39:07 -7.9 -4.3 -96.12675 2 1 iter: 29 15:39:36 -8.1 -4.3 -96.12670 2 1 iter: 30 15:40:05 -8.6 -4.3 -96.12670 2 2 iter: 31 15:40:35 -8.2 -4.2 -96.12671 2 2 iter: 32 15:41:04 -8.7 -4.1 -96.12664 1 1 iter: 33 15:41:34 -8.3 -4.1 -96.12660 2 2 iter: 34 15:42:02 -8.8 -4.0 -96.12651 2 2 iter: 35 15:42:31 -9.1 -4.0 -96.12647 2 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.45555 Potential: +188.54811 External: +0.00000 XC: -34.80892 Entropy (-ST): -1.06287 Local: +5.12133 ------------------------- Free Energy: -96.65791 Zero Kelvin: -96.12647 Fermi Level: -0.53391 Total Charge: 0.000000 electrons Dipole Moment: [ 3.29847862 -0.73090218 -0.23317233] Forces in eV/Ang: 0 Pt 0.07452 -0.73772 -0.34356 1 Pt 0.07445 0.73782 -0.34367 2 Pt 0.70503 0.00000 -0.48012 3 Pt -0.01693 0.00000 -0.22662 4 Pt -0.13490 -0.02936 0.49510 5 Pt -0.13488 0.02945 0.49509 6 Pt -0.42351 0.00000 -0.22793 7 Pt -0.45598 -0.00000 0.96912 8 Pt -0.04092 0.03199 0.00018 9 Pt -0.04093 -0.03200 0.00018 10 Pt 0.48701 0.00000 -0.27482 11 Pt 0.50542 -0.00001 -0.35199 12 Pt 0.04265 -0.01473 -0.77122 13 Pt 0.04264 0.01472 -0.77121 14 Pt -0.01865 -0.00001 0.04797 15 Pt -0.09508 -0.00001 0.11217 16 Pt -0.17946 -0.00627 0.76013 17 Pt -0.17946 0.00624 0.76014 18 O -0.17733 -0.00012 -0.02157 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.9908 2.1208 17.1979 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | |O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:43:15 -1.6 -95.35825 2 9 iter: 2 15:43:47 -2.5 -2.0 -96.60502 3 10 iter: 3 15:44:18 -3.0 -2.1 -96.61619 3 8 iter: 4 15:44:48 -5.1 -2.3 -96.64043 2 2 iter: 5 15:45:20 -3.1 -2.3 -96.39606 3 10 iter: 6 15:45:51 -3.3 -2.0 -96.21494 3 11 iter: 7 15:46:21 -3.9 -2.2 -96.16744 3 7 iter: 8 15:46:51 -4.3 -2.4 -96.15242 2 4 iter: 9 15:47:21 -4.6 -2.5 -96.14655 3 4 iter: 10 15:47:50 -4.4 -2.6 -96.14194 3 4 iter: 11 15:48:19 -4.6 -2.7 -96.13780 2 3 iter: 12 15:48:49 -4.6 -2.9 -96.13839 3 5 iter: 13 15:49:19 -5.1 -3.0 -96.13385 2 4 iter: 14 15:49:49 -5.5 -3.2 -96.13410 2 3 iter: 15 15:50:18 -5.9 -3.2 -96.13425 2 3 iter: 16 15:50:47 -5.4 -3.4 -96.13528 2 4 iter: 17 15:51:17 -5.8 -3.2 -96.13375 1 3 iter: 18 15:51:46 -5.8 -3.4 -96.13283 2 3 iter: 19 15:52:16 -5.9 -3.6 -96.13417 2 3 iter: 20 15:52:45 -6.2 -3.5 -96.13300 2 3 iter: 21 15:53:13 -6.9 -3.8 -96.13318 2 1 iter: 22 15:53:43 -7.1 -3.8 -96.13312 2 2 iter: 23 15:54:13 -7.3 -3.8 -96.13313 2 2 iter: 24 15:54:42 -6.8 -3.9 -96.13320 2 3 iter: 25 15:55:11 -7.4 -3.9 -96.13341 2 2 iter: 26 15:55:40 -7.3 -3.9 -96.13341 2 2 iter: 27 15:56:09 -7.9 -3.9 -96.13346 2 1 iter: 28 15:56:39 -7.9 -3.9 -96.13357 2 2 iter: 29 15:57:09 -8.2 -4.0 -96.13348 2 2 iter: 30 15:57:38 -7.5 -4.0 -96.13367 2 2 iter: 31 15:58:07 -7.4 -4.1 -96.13368 2 2 iter: 32 15:58:37 -7.7 -4.1 -96.13349 2 2 iter: 33 15:59:06 -7.6 -4.3 -96.13343 2 2 iter: 34 15:59:36 -8.0 -4.2 -96.13349 2 2 iter: 35 16:00:05 -8.5 -4.2 -96.13362 2 1 iter: 36 16:00:35 -8.1 -4.2 -96.13372 2 2 iter: 37 16:01:04 -8.2 -4.5 -96.13366 2 2 iter: 38 16:01:33 -8.8 -4.5 -96.13364 2 1 iter: 39 16:02:02 -8.4 -4.6 -96.13379 2 1 iter: 40 16:02:31 -8.2 -4.3 -96.13371 2 2 iter: 41 16:03:00 -8.9 -4.9 -96.13375 2 1 iter: 42 16:03:29 -9.5 -5.1 -96.13354 1 1 ------------------------------------ Converged After 42 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.58119 Potential: +188.65193 External: +0.00000 XC: -34.79570 Entropy (-ST): -1.06239 Local: +5.12261 ------------------------- Free Energy: -96.66473 Zero Kelvin: -96.13354 Fermi Level: -0.53325 Total Charge: -0.000000 electrons Dipole Moment: [ 3.23015075 -0.73064736 -0.23465475] Forces in eV/Ang: 0 Pt 0.03979 -0.74210 -0.33233 1 Pt 0.03980 0.74221 -0.33241 2 Pt 0.71291 0.00001 -0.45617 3 Pt -0.01960 0.00001 -0.20008 4 Pt -0.13206 -0.02956 0.49911 5 Pt -0.13205 0.02954 0.49910 6 Pt -0.42729 -0.00000 -0.22605 7 Pt -0.45759 -0.00001 0.97001 8 Pt -0.03813 0.03187 -0.00050 9 Pt -0.03813 -0.03187 -0.00049 10 Pt 0.48536 0.00000 -0.26749 11 Pt 0.50514 0.00001 -0.34739 12 Pt 0.03986 -0.01539 -0.75623 13 Pt 0.03986 0.01539 -0.75622 14 Pt -0.01075 0.00000 0.06369 15 Pt -0.08705 0.00000 0.12563 16 Pt -0.18390 -0.00736 0.78117 17 Pt -0.18391 0.00737 0.78117 18 O -0.14830 -0.00013 -0.01573 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.9511 2.1208 17.1935 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:04:13 -1.6 -95.21102 2 7 iter: 2 16:04:43 -2.4 -2.2 -96.54721 3 8 iter: 3 16:05:13 -2.9 -2.2 -96.62671 3 5 iter: 4 16:05:42 -5.1 -2.3 -96.65248 2 2 iter: 5 16:06:14 -3.0 -2.3 -96.49737 3 11 iter: 6 16:06:45 -3.4 -2.0 -96.21447 3 11 iter: 7 16:07:16 -3.8 -2.3 -96.18897 3 5 iter: 8 16:07:46 -4.1 -2.3 -96.15617 2 6 iter: 9 16:08:16 -4.7 -2.5 -96.15324 3 4 iter: 10 16:08:46 -4.5 -2.6 -96.15005 2 4 iter: 11 16:09:16 -4.6 -2.7 -96.14428 2 3 iter: 12 16:09:45 -5.1 -2.8 -96.14495 2 3 iter: 13 16:10:15 -5.3 -2.9 -96.14230 3 3 iter: 14 16:10:44 -5.4 -3.1 -96.14112 2 3 iter: 15 16:11:13 -5.9 -3.2 -96.14045 2 3 iter: 16 16:11:43 -5.2 -3.3 -96.14136 3 3 iter: 17 16:12:12 -5.6 -3.3 -96.14035 2 3 iter: 18 16:12:42 -5.7 -3.2 -96.13891 2 3 iter: 19 16:13:11 -6.0 -3.5 -96.13874 2 2 iter: 20 16:13:41 -6.0 -3.7 -96.13984 2 3 iter: 21 16:14:10 -6.1 -3.6 -96.13872 2 3 iter: 22 16:14:39 -6.8 -3.9 -96.13877 2 2 iter: 23 16:15:08 -7.2 -3.8 -96.13910 2 2 iter: 24 16:15:37 -7.4 -3.9 -96.13913 2 2 iter: 25 16:16:06 -8.0 -3.8 -96.13934 2 2 iter: 26 16:16:35 -7.6 -3.8 -96.13942 2 2 iter: 27 16:17:04 -7.1 -3.9 -96.13951 2 2 iter: 28 16:17:34 -7.4 -4.1 -96.13951 2 2 iter: 29 16:18:03 -7.3 -4.1 -96.13925 2 2 iter: 30 16:18:32 -8.0 -4.2 -96.13924 2 2 iter: 31 16:19:02 -8.2 -4.3 -96.13925 2 2 iter: 32 16:19:31 -8.7 -4.3 -96.13923 2 1 iter: 33 16:20:00 -8.8 -4.4 -96.13925 2 1 iter: 34 16:20:29 -8.5 -4.5 -96.13926 2 2 iter: 35 16:20:58 -9.1 -4.6 -96.13925 1 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.74463 Potential: +188.78715 External: +0.00000 XC: -34.77505 Entropy (-ST): -1.06228 Local: +5.12442 ------------------------- Free Energy: -96.67039 Zero Kelvin: -96.13925 Fermi Level: -0.53321 Total Charge: -0.000000 electrons Dipole Moment: [ 3.14887632 -0.72987993 -0.23414637] Forces in eV/Ang: 0 Pt 0.02785 -0.74035 -0.32021 1 Pt 0.02784 0.74045 -0.32032 2 Pt 0.70630 -0.00003 -0.45117 3 Pt -0.03548 -0.00000 -0.20169 4 Pt -0.13058 -0.02735 0.48893 5 Pt -0.13058 0.02737 0.48893 6 Pt -0.42331 -0.00002 -0.22663 7 Pt -0.44863 0.00001 0.96822 8 Pt -0.03993 0.03198 0.00274 9 Pt -0.03992 -0.03197 0.00273 10 Pt 0.48344 -0.00001 -0.26697 11 Pt 0.50388 -0.00000 -0.34999 12 Pt 0.03907 -0.01593 -0.75512 13 Pt 0.03907 0.01594 -0.75512 14 Pt -0.00902 0.00001 0.06133 15 Pt -0.08564 0.00000 0.12141 16 Pt -0.18340 -0.00783 0.77776 17 Pt -0.18340 0.00787 0.77775 18 O -0.10123 -0.00023 -0.02967 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.9114 2.1208 17.1888 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:21:43 -1.6 -95.21556 3 7 iter: 2 16:22:13 -2.4 -2.2 -96.54354 3 8 iter: 3 16:22:43 -2.7 -2.2 -96.62621 3 5 iter: 4 16:23:12 -4.9 -2.3 -96.66059 2 3 iter: 5 16:23:43 -3.0 -2.3 -96.45748 3 10 iter: 6 16:24:14 -3.4 -2.0 -96.21310 3 10 iter: 7 16:24:45 -3.7 -2.3 -96.18989 3 7 iter: 8 16:25:15 -4.0 -2.4 -96.16102 2 7 iter: 9 16:25:44 -4.7 -2.5 -96.15731 3 4 iter: 10 16:26:14 -4.5 -2.6 -96.15413 2 4 iter: 11 16:26:44 -4.6 -2.7 -96.14902 2 4 iter: 12 16:27:14 -5.3 -2.8 -96.15276 2 3 iter: 13 16:27:43 -5.0 -2.8 -96.15632 2 3 iter: 14 16:28:13 -4.5 -2.8 -96.14900 3 4 iter: 15 16:28:42 -5.0 -2.9 -96.15092 2 3 iter: 16 16:29:12 -4.8 -2.9 -96.14381 2 3 iter: 17 16:29:42 -5.0 -3.1 -96.14540 2 5 iter: 18 16:30:11 -5.6 -2.9 -96.14421 2 3 iter: 19 16:30:41 -5.8 -3.0 -96.14267 2 4 iter: 20 16:31:10 -6.0 -3.4 -96.14222 2 3 iter: 21 16:31:39 -6.0 -3.6 -96.14176 2 2 iter: 22 16:32:09 -6.4 -3.7 -96.14249 2 3 iter: 23 16:32:38 -7.2 -3.7 -96.14234 2 2 iter: 24 16:33:08 -6.6 -3.8 -96.14187 2 2 iter: 25 16:33:37 -6.8 -3.8 -96.14225 2 2 iter: 26 16:34:06 -7.5 -4.0 -96.14238 2 2 iter: 27 16:34:36 -7.6 -4.1 -96.14251 2 2 iter: 28 16:35:05 -7.8 -4.2 -96.14267 2 2 iter: 29 16:35:34 -7.4 -4.2 -96.14270 2 2 iter: 30 16:36:03 -7.7 -4.1 -96.14271 2 2 iter: 31 16:36:33 -8.0 -4.4 -96.14260 2 2 iter: 32 16:37:01 -8.5 -4.3 -96.14286 2 1 iter: 33 16:37:30 -8.8 -4.5 -96.14290 2 1 iter: 34 16:37:59 -8.2 -4.6 -96.14280 2 2 iter: 35 16:38:29 -8.6 -4.5 -96.14302 2 1 iter: 36 16:38:58 -8.9 -4.9 -96.14274 2 1 iter: 37 16:39:27 -9.4 -4.9 -96.14258 2 1 ------------------------------------ Converged After 37 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.99623 Potential: +189.00475 External: +0.00000 XC: -34.74352 Entropy (-ST): -1.06224 Local: +5.12354 ------------------------- Free Energy: -96.67370 Zero Kelvin: -96.14258 Fermi Level: -0.53382 Total Charge: -0.000000 electrons Dipole Moment: [ 3.05218405 -0.72885068 -0.23460529] Forces in eV/Ang: 0 Pt 0.00336 -0.73339 -0.29665 1 Pt 0.00337 0.73346 -0.29671 2 Pt 0.70223 -0.00002 -0.43249 3 Pt -0.04652 0.00001 -0.18472 4 Pt -0.13343 -0.02885 0.48289 5 Pt -0.13342 0.02888 0.48288 6 Pt -0.41964 0.00001 -0.22957 7 Pt -0.44198 0.00001 0.96342 8 Pt -0.03876 0.03090 0.00119 9 Pt -0.03876 -0.03089 0.00118 10 Pt 0.48121 -0.00000 -0.26506 11 Pt 0.50179 -0.00000 -0.34980 12 Pt 0.03804 -0.01642 -0.75296 13 Pt 0.03804 0.01643 -0.75295 14 Pt -0.00765 -0.00000 0.06248 15 Pt -0.08396 -0.00000 0.12025 16 Pt -0.18304 -0.00893 0.77967 17 Pt -0.18304 0.00894 0.77967 18 O -0.06167 -0.00007 -0.07313 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.8718 2.1208 17.1829 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:40:11 -1.6 -95.22750 3 7 iter: 2 16:40:41 -2.4 -2.2 -96.55516 3 8 iter: 3 16:41:11 -2.7 -2.2 -96.62696 3 6 iter: 4 16:41:40 -4.7 -2.3 -96.65916 2 3 iter: 5 16:42:11 -3.1 -2.3 -96.38171 3 10 iter: 6 16:42:42 -3.3 -2.0 -96.22809 3 9 iter: 7 16:43:12 -3.7 -2.3 -96.17849 3 7 iter: 8 16:43:42 -4.0 -2.4 -96.15906 2 5 iter: 9 16:44:11 -4.6 -2.5 -96.15946 3 3 iter: 10 16:44:41 -4.5 -2.6 -96.15636 2 4 iter: 11 16:45:10 -4.6 -2.7 -96.14869 2 3 iter: 12 16:45:39 -5.3 -2.8 -96.15160 2 2 iter: 13 16:46:08 -5.6 -2.9 -96.15243 2 2 iter: 14 16:46:38 -5.3 -2.9 -96.17377 2 7 iter: 15 16:47:09 -4.4 -2.5 -96.15880 3 8 iter: 16 16:47:39 -5.0 -2.7 -96.15104 2 6 iter: 17 16:48:08 -5.3 -2.9 -96.15430 3 4 iter: 18 16:48:38 -5.1 -2.7 -96.14482 2 5 iter: 19 16:49:09 -5.8 -3.1 -96.15020 2 4 iter: 20 16:49:38 -6.0 -2.9 -96.14651 2 4 iter: 21 16:50:07 -5.7 -3.1 -96.14634 2 4 iter: 22 16:50:37 -5.2 -2.9 -96.14441 2 5 iter: 23 16:51:07 -5.8 -3.4 -96.14581 2 3 iter: 24 16:51:36 -5.9 -3.2 -96.14540 2 3 iter: 25 16:52:05 -6.6 -3.5 -96.14472 2 2 iter: 26 16:52:34 -6.7 -3.8 -96.14459 2 3 iter: 27 16:53:04 -7.2 -3.8 -96.14477 2 2 iter: 28 16:53:33 -7.5 -3.8 -96.14476 2 2 iter: 29 16:54:02 -6.4 -3.7 -96.14502 2 2 iter: 30 16:54:31 -6.6 -4.0 -96.14484 2 2 iter: 31 16:55:00 -7.4 -3.7 -96.14489 2 2 iter: 32 16:55:29 -7.3 -4.2 -96.14514 2 2 iter: 33 16:55:58 -7.7 -4.0 -96.14492 2 2 iter: 34 16:56:27 -8.0 -4.4 -96.14489 2 2 iter: 35 16:56:56 -7.4 -4.4 -96.14514 2 2 iter: 36 16:57:26 -7.9 -4.4 -96.14492 2 2 iter: 37 16:57:55 -8.5 -4.3 -96.14480 2 1 iter: 38 16:58:24 -9.0 -4.7 -96.14487 2 1 ------------------------------------ Converged After 38 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -255.15292 Potential: +189.13685 External: +0.00000 XC: -34.72089 Entropy (-ST): -1.06218 Local: +5.12319 ------------------------- Free Energy: -96.67596 Zero Kelvin: -96.14487 Fermi Level: -0.53390 Total Charge: 0.000000 electrons Dipole Moment: [ 2.93755204 -0.7276325 -0.23502229] Forces in eV/Ang: 0 Pt -0.00824 -0.72509 -0.27560 1 Pt -0.00822 0.72513 -0.27564 2 Pt 0.69242 -0.00003 -0.41985 3 Pt -0.06335 -0.00002 -0.17750 4 Pt -0.13513 -0.02958 0.46853 5 Pt -0.13513 0.02963 0.46852 6 Pt -0.41491 -0.00000 -0.23212 7 Pt -0.43342 0.00001 0.95807 8 Pt -0.03921 0.03050 0.00317 9 Pt -0.03921 -0.03051 0.00317 10 Pt 0.47965 0.00000 -0.26307 11 Pt 0.50018 0.00000 -0.34941 12 Pt 0.03684 -0.01684 -0.74890 13 Pt 0.03684 0.01684 -0.74890 14 Pt -0.00550 0.00000 0.06489 15 Pt -0.08160 0.00001 0.12027 16 Pt -0.18307 -0.00954 0.78251 17 Pt -0.18306 0.00956 0.78251 18 O -0.02195 -0.00011 -0.11621 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.8326 2.1208 17.1751 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:59:09 -1.6 -95.21472 3 8 iter: 2 16:59:39 -2.4 -2.2 -96.55713 3 7 iter: 3 17:00:09 -2.9 -2.2 -96.63048 2 5 iter: 4 17:00:38 -4.9 -2.3 -96.64877 2 2 iter: 5 17:01:08 -3.4 -2.3 -96.52353 3 10 iter: 6 17:01:39 -3.4 -2.0 -96.22128 3 9 iter: 7 17:02:09 -3.6 -2.3 -96.19184 3 6 iter: 8 17:02:38 -3.7 -2.4 -96.15668 2 4 iter: 9 17:03:09 -4.2 -2.5 -96.15589 2 4 iter: 10 17:03:37 -4.8 -2.6 -96.15223 2 3 iter: 11 17:04:07 -4.4 -2.7 -96.16052 2 4 iter: 12 17:04:36 -4.6 -2.7 -96.14858 2 3 iter: 13 17:05:05 -4.9 -3.0 -96.14774 3 3 iter: 14 17:05:34 -4.9 -3.2 -96.14612 2 3 iter: 15 17:06:04 -5.5 -3.1 -96.14430 2 3 iter: 16 17:06:33 -5.6 -3.2 -96.14702 3 3 iter: 17 17:07:02 -5.9 -3.2 -96.14515 2 3 iter: 18 17:07:31 -5.5 -3.3 -96.14326 2 3 iter: 19 17:08:00 -6.2 -3.6 -96.14456 2 3 iter: 20 17:08:30 -6.3 -3.7 -96.14485 2 3 iter: 21 17:08:59 -6.8 -3.6 -96.14497 2 3 iter: 22 17:09:28 -7.0 -3.9 -96.14471 2 2 iter: 23 17:09:57 -7.5 -3.9 -96.14489 2 2 iter: 24 17:10:26 -7.0 -4.0 -96.14530 2 2 iter: 25 17:10:56 -7.6 -4.2 -96.14500 2 2 iter: 26 17:11:25 -8.1 -4.2 -96.14475 2 2 iter: 27 17:11:55 -7.6 -4.3 -96.14468 2 2 iter: 28 17:12:24 -8.1 -4.3 -96.14482 2 2 iter: 29 17:12:53 -7.9 -4.4 -96.14488 2 2 iter: 30 17:13:22 -8.6 -4.4 -96.14474 2 1 iter: 31 17:13:51 -8.4 -4.5 -96.14472 2 2 iter: 32 17:14:20 -8.6 -4.6 -96.14479 1 2 iter: 33 17:14:48 -8.8 -4.7 -96.14465 2 1 iter: 34 17:15:17 -9.2 -4.9 -96.14470 1 1 ------------------------------------ Converged After 34 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -255.22655 Potential: +189.19717 External: +0.00000 XC: -34.70799 Entropy (-ST): -1.06223 Local: +5.12377 ------------------------- Free Energy: -96.67582 Zero Kelvin: -96.14470 Fermi Level: -0.53312 Total Charge: -0.000000 electrons Dipole Moment: [ 2.80204247 -0.72682633 -0.23420063] Forces in eV/Ang: 0 Pt -0.03517 -0.72515 -0.26503 1 Pt -0.03517 0.72518 -0.26505 2 Pt 0.68899 -0.00001 -0.41243 3 Pt -0.07922 -0.00002 -0.16965 4 Pt -0.13601 -0.02916 0.46045 5 Pt -0.13601 0.02919 0.46045 6 Pt -0.40881 0.00002 -0.23410 7 Pt -0.42314 -0.00001 0.95140 8 Pt -0.03948 0.02979 0.00522 9 Pt -0.03949 -0.02975 0.00522 10 Pt 0.47720 -0.00001 -0.26298 11 Pt 0.49789 0.00000 -0.35054 12 Pt 0.03535 -0.01750 -0.74564 13 Pt 0.03535 0.01752 -0.74563 14 Pt -0.00385 -0.00002 0.06551 15 Pt -0.07963 0.00001 0.11856 16 Pt -0.18277 -0.01024 0.78387 17 Pt -0.18277 0.01024 0.78388 18 O 0.06473 -0.00001 -0.14468 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.8492 2.1208 17.1763 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:16:01 -2.3 -95.97109 3 6 iter: 2 17:16:30 -3.2 -2.6 -96.21625 2 3 iter: 3 17:16:59 -3.6 -2.7 -96.25387 3 3 iter: 4 17:17:29 -4.7 -2.5 -96.20672 3 3 iter: 5 17:17:59 -4.1 -2.7 -96.15511 3 4 iter: 6 17:18:29 -4.4 -2.8 -96.14806 3 4 iter: 7 17:18:58 -4.9 -2.9 -96.14984 2 3 iter: 8 17:19:27 -4.9 -3.0 -96.14973 3 3 iter: 9 17:19:57 -5.3 -3.0 -96.14946 3 5 iter: 10 17:20:27 -5.4 -2.8 -96.14728 2 5 iter: 11 17:20:55 -5.2 -3.1 -96.14776 2 3 iter: 12 17:21:25 -5.5 -3.2 -96.14743 2 3 iter: 13 17:21:55 -5.2 -3.1 -96.14539 3 3 iter: 14 17:22:24 -5.6 -3.1 -96.14567 2 3 iter: 15 17:22:53 -6.6 -3.7 -96.14534 2 2 iter: 16 17:23:22 -6.7 -3.5 -96.14519 2 2 iter: 17 17:23:52 -6.5 -3.5 -96.14549 2 3 iter: 18 17:24:22 -6.1 -3.4 -96.14600 2 3 iter: 19 17:24:51 -6.5 -3.4 -96.14502 2 3 iter: 20 17:25:20 -7.0 -3.7 -96.14561 2 2 iter: 21 17:25:49 -7.6 -3.9 -96.14543 2 2 iter: 22 17:26:18 -8.1 -4.0 -96.14540 2 2 iter: 23 17:26:47 -8.0 -4.0 -96.14533 1 2 iter: 24 17:27:16 -7.7 -4.2 -96.14528 2 2 iter: 25 17:27:46 -8.1 -4.3 -96.14539 2 2 iter: 26 17:28:14 -8.6 -4.4 -96.14540 2 2 iter: 27 17:28:44 -8.6 -4.6 -96.14544 2 2 iter: 28 17:29:13 -8.6 -4.6 -96.14548 2 2 iter: 29 17:29:42 -9.0 -4.6 -96.14557 2 1 ------------------------------------ Converged After 29 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.98152 Potential: +188.98227 External: +0.00000 XC: -34.73888 Entropy (-ST): -1.06207 Local: +5.12361 ------------------------- Free Energy: -96.67660 Zero Kelvin: -96.14557 Fermi Level: -0.53208 Total Charge: -0.000000 electrons Dipole Moment: [ 2.86179852 -0.72773083 -0.2332425 ] Forces in eV/Ang: 0 Pt -0.02342 -0.74180 -0.28560 1 Pt -0.02340 0.74190 -0.28564 2 Pt 0.69193 0.00002 -0.41137 3 Pt -0.07137 0.00004 -0.16587 4 Pt -0.13744 -0.02967 0.46430 5 Pt -0.13743 0.02959 0.46430 6 Pt -0.41103 -0.00000 -0.23423 7 Pt -0.42894 -0.00001 0.95315 8 Pt -0.03832 0.03011 0.00401 9 Pt -0.03832 -0.03010 0.00400 10 Pt 0.47853 0.00001 -0.26359 11 Pt 0.49946 -0.00001 -0.35164 12 Pt 0.03523 -0.01718 -0.74728 13 Pt 0.03524 0.01718 -0.74729 14 Pt -0.00412 -0.00001 0.06631 15 Pt -0.07963 -0.00003 0.11993 16 Pt -0.18327 -0.01014 0.78605 17 Pt -0.18328 0.01014 0.78605 18 O 0.02257 -0.00011 -0.09716 Positions: 0 Pt 1.1544 0.7069 15.8454 1 Pt 1.1544 3.5347 15.8454 2 Pt 3.4630 2.1208 15.0291 3 Pt 3.4630 4.9485 15.0291 4 Pt 5.7721 0.7069 14.2128 5 Pt 5.7721 3.5347 14.2128 6 Pt 1.1544 2.1208 13.3965 7 Pt 1.1544 4.9485 13.3965 8 Pt 3.4632 0.7069 12.5802 9 Pt 3.4632 3.5347 12.5802 10 Pt 5.7720 2.1208 11.7639 11 Pt 5.7720 4.9485 11.7639 12 Pt 1.1544 0.7069 10.9476 13 Pt 1.1544 3.5347 10.9476 14 Pt 3.4632 2.1208 10.1313 15 Pt 3.4632 4.9485 10.1313 16 Pt 5.7720 0.7069 9.3150 17 Pt 5.7720 3.5347 9.3150 18 O 0.8535 2.1208 17.1746 .----------------. /| | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | O | | | Pt Pt | | Pt Pt | | | Pt Pt | | |Pt Pt | | | Pt Pt | | | Pt Pt | | | Pt Pt | | Pt Pt | | | Pt | | | Pt | | | | | | | | | | | | | | | | | | | | | | | | | | .----------------. | / / |/ / *----------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 6.926471 0.000000 0.000000 40 0.1732 2. axis: yes 0.000000 5.655440 0.000000 32 0.1767 3. axis: yes 0.000000 0.000000 25.160375 152 0.1655 O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: Finite-difference Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Gauss-Seidel (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -9009061.336283 Total number of cores used: 16 Parallelization over k-points: 8 Domain Decomposition: 1 x 1 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 8 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 116 Bands to Converge: Occupied States Only Number of Valence Electrons: 186 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:30:26 -3.4 -96.13639 3 5 iter: 2 17:30:56 -4.3 -2.8 -96.15208 2 5 iter: 3 17:31:25 -4.8 -3.0 -96.15256 2 2 iter: 4 17:31:56 -5.1 -3.1 -96.18969 3 7 iter: 5 17:32:26 -5.1 -2.5 -96.19950 3 4 iter: 6 17:32:56 -5.2 -2.4 -96.14880 3 7 iter: 7 17:33:25 -5.7 -3.1 -96.14735 2 3 iter: 8 17:33:55 -6.0 -3.3 -96.14768 2 2 iter: 9 17:34:24 -5.6 -3.4 -96.14573 3 4 iter: 10 17:34:53 -5.8 -3.3 -96.14558 2 3 iter: 11 17:35:22 -5.6 -3.3 -96.14548 2 3 iter: 12 17:35:51 -6.2 -3.2 -96.14659 2 2 iter: 13 17:36:21 -6.7 -3.3 -96.14621 2 2 iter: 14 17:36:50 -7.0 -3.3 -96.14588 2 2 iter: 15 17:37:19 -6.5 -3.4 -96.14591 2 3 iter: 16 17:37:49 -7.3 -3.5 -96.14522 2 2 iter: 17 17:38:18 -7.9 -3.7 -96.14533 2 1 iter: 18 17:38:47 -7.9 -3.7 -96.14544 2 2 iter: 19 17:39:16 -7.4 -3.8 -96.14567 2 2 iter: 20 17:39:45 -7.2 -4.1 -96.14598 2 2 iter: 21 17:40:15 -7.7 -3.8 -96.14565 2 2 iter: 22 17:40:45 -8.0 -4.2 -96.14549 2 2 iter: 23 17:41:14 -8.3 -4.4 -96.14544 2 2 iter: 24 17:41:43 -8.6 -4.5 -96.14563 2 2 iter: 25 17:42:13 -8.8 -4.5 -96.14605 2 1 iter: 26 17:42:41 -8.9 -4.6 -96.14607 2 1 iter: 27 17:43:11 -9.0 -4.7 -96.14605 2 1 ------------------------------------ Converged After 27 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -9009061.33628) ------------------------- Kinetic: -254.74313 Potential: +188.77296 External: +0.00000 XC: -34.76904 Entropy (-ST): -1.06201 Local: +5.12417 ------------------------- Free Energy: -96.67706 Zero Kelvin: -96.14605 Fermi Level: -0.53020 Total Charge: -0.000000 electrons Dipole Moment: [ 2.87580406 -0.72861008 -0.23052994] Forces in eV/Ang: 0 Pt -0.01442 -0.76298 -0.30978 1 Pt -0.01439 0.76299 -0.30985 2 Pt 0.69211 -0.00005 -0.42019 3 Pt -0.07290 0.00002 -0.17454 4 Pt -0.13545 -0.02911 0.46271 5 Pt -0.13546 0.02906 0.46268 6 Pt -0.41184 -0.00001 -0.23332 7 Pt -0.42956 0.00003 0.95428 8 Pt -0.03887 0.03003 0.00392 9 Pt -0.03887 -0.03002 0.00389 10 Pt 0.47836 0.00001 -0.26392 11 Pt 0.49947 -0.00000 -0.35222 12 Pt 0.03611 -0.01743 -0.74896 13 Pt 0.03611 0.01745 -0.74899 14 Pt -0.00520 0.00003 0.06331 15 Pt -0.08102 -0.00004 0.11797 16 Pt -0.18300 -0.00986 0.78280 17 Pt -0.18300 0.00988 0.78276 18 O 0.00999 -0.00013 -0.04724 Memory usage: 804.61 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 63.452 7.320 0.1% | Hamiltonian: 48.582 0.001 0.0% | Atomic: 21.746 0.741 0.0% | XC Correction: 21.006 21.006 0.2% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.227 0.227 0.0% | Initialize Hamiltonian: 0.005 0.005 0.0% | Poisson: 15.753 15.753 0.1% | XC 3D grid: 10.802 10.802 0.1% | vbar: 0.047 0.047 0.0% | LCAO initialization: 7.548 0.201 0.0% | LCAO eigensolver: 1.515 0.000 0.0% | Atomic Hamiltonian: 0.007 0.007 0.0% | Calculate projections: 0.042 0.042 0.0% | Distribute overlap matrix: 0.291 0.291 0.0% | Orbital Layouts: 0.105 0.105 0.0% | Potential matrix: 1.071 1.071 0.0% | LCAO to grid: 5.166 5.166 0.0% | Set positions (LCAO WFS): 0.667 0.064 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.601 0.601 0.0% | Redistribute: 0.003 0.003 0.0% | Symmetrize density: 0.000 0.000 0.0% | SCF-cycle: 12958.830 2437.783 18.6% |------| Density: 189.777 0.009 0.0% | Atomic density matrices: 4.798 4.798 0.0% | Mix: 38.442 38.442 0.3% | Multipole moments: 0.330 0.330 0.0% | Pseudo density: 146.198 146.191 1.1% | Symmetrize density: 0.008 0.008 0.0% | Hamiltonian: 1408.211 0.027 0.0% | Atomic: 774.502 26.843 0.2% | XC Correction: 747.659 747.659 5.7% |-| Communicate energies: 0.011 0.011 0.0% | Hartree integrate/restrict: 8.371 8.371 0.1% | Poisson: 237.720 237.720 1.8% || XC 3D grid: 385.965 385.965 2.9% || vbar: 1.615 1.615 0.0% | Orthonormalize: 2003.764 876.876 6.7% |--| Band Layouts: 0.657 0.004 0.0% | Inverse Cholesky: 0.653 0.653 0.0% | calc_matrix: 437.870 437.870 3.3% || rotate_psi: 688.361 688.361 5.2% |-| RMM-DIIS: 4571.757 3330.848 25.4% |---------| precondition: 1240.909 1240.909 9.4% |---| Subspace diag: 2347.538 0.020 0.0% | Band Layouts: 4.732 0.011 0.0% | Diagonalize: 4.708 4.708 0.0% | Distribute results: 0.012 0.012 0.0% | calc_matrix: 1010.012 1010.012 7.7% |--| rotate_psi: 1332.774 1332.774 10.1% |---| Other: 110.588 110.588 0.8% | ============================================================ Total: 13132.871 100.0% ============================================================ date: Fri Jun 24 17:43:20 2011