___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7894M |___|_| User: askhl@n136.dcsc.fysik.dtu.dk Date: Mon Apr 25 19:43:59 2011 Arch: x86_64 Pid: 19198 Dir: /home/camp/askhl/gpaw/gpaw ase: /home/camp/askhl/ase/ase version: 3.5.1 numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 730.45 MiB Initial overhead 25.90 MiB Density 65.08 MiB Arrays 6.99 MiB Localized functions 47.29 MiB Mixer 3.70 MiB Interpolator 7.10 MiB Hamiltonian 30.59 MiB Arrays 4.57 MiB Restrictor 4.48 MiB XC 0.00 MiB Poisson 18.03 MiB vbar 3.51 MiB Wavefunctions 608.89 MiB Arrays psit_nG 198.44 MiB Eigensolver 201.09 MiB Projectors 7.89 MiB Overlap op 200.59 MiB Kinetic operator 0.88 MiB Positions: 0 Pt 0.0000 0.0000 5.0000 1 Pt 2.8277 0.0000 5.0000 2 Pt 5.6554 0.0000 5.0000 3 Pt 8.4832 0.0000 5.0000 4 Pt 0.0000 2.8277 5.0000 5 Pt 2.8277 2.8277 5.0000 6 Pt 5.6554 2.8277 5.0000 7 Pt 8.4832 2.8277 5.0000 8 Pt 0.0000 5.6554 5.0000 9 Pt 2.8277 5.6554 5.0000 10 Pt 5.6554 5.6554 5.0000 11 Pt 8.4832 5.6554 5.0000 12 Pt 0.0000 8.4832 5.0000 13 Pt 2.8277 8.4832 5.0000 14 Pt 5.6554 8.4832 5.0000 15 Pt 8.4832 8.4832 5.0000 16 Pt 1.4139 1.4139 6.9995 17 Pt 4.2416 1.4139 6.9995 18 Pt 7.0693 1.4139 6.9995 19 Pt 9.8970 1.4139 6.9995 20 Pt 1.4139 4.2416 6.9995 21 Pt 4.2416 4.2416 6.9995 22 Pt 7.0693 4.2416 6.9995 23 Pt 9.8970 4.2416 6.9995 24 Pt 1.4139 7.0693 6.9995 25 Pt 4.2416 7.0693 6.9995 26 Pt 7.0693 7.0693 6.9995 27 Pt 9.8970 7.0693 6.9995 28 Pt 1.4139 9.8970 6.9995 29 Pt 4.2416 9.8970 6.9995 30 Pt 7.0693 9.8970 6.9995 31 Pt 9.8970 9.8970 6.9995 32 Pt 0.0000 0.0000 8.9990 33 Pt 2.8277 0.0000 8.9990 34 Pt 5.6554 0.0000 8.9990 35 Pt 8.4832 0.0000 8.9990 36 Pt 0.0000 2.8277 8.9990 37 Pt 2.8277 2.8277 8.9990 38 Pt 5.6554 2.8277 8.9990 39 Pt 8.4832 2.8277 8.9990 40 Pt 0.0000 5.6554 8.9990 41 Pt 2.8277 5.6554 8.9990 42 Pt 5.6554 5.6554 8.9990 43 Pt 8.4832 5.6554 8.9990 44 Pt 0.0000 8.4832 8.9990 45 Pt 2.8277 8.4832 8.9990 46 Pt 5.6554 8.4832 8.9990 47 Pt 8.4832 8.4832 8.9990 48 Pt 1.4139 1.4139 10.9985 49 Pt 4.2416 1.4139 10.9985 50 Pt 7.0693 1.4139 10.9985 51 Pt 9.8970 1.4139 10.9985 52 Pt 1.4139 4.2416 10.9985 53 Pt 4.2416 4.2416 10.9985 54 Pt 7.0693 4.2416 10.9985 55 Pt 9.8970 4.2416 10.9985 56 Pt 1.4139 7.0693 10.9985 57 Pt 4.2416 7.0693 10.9985 58 Pt 7.0693 7.0693 10.9985 59 Pt 9.8970 7.0693 10.9985 60 Pt 1.4139 9.8970 10.9985 61 Pt 4.2416 9.8970 10.9985 62 Pt 7.0693 9.8970 10.9985 63 Pt 9.8970 9.8970 10.9985 64 Pt 5.6554 5.6554 12.9980 65 C 5.6554 5.6554 14.8980 66 O 5.6554 5.6554 16.0480 .---------------------------. /| | / | | / | | / | | / | | / | | * | | | | | | | | | | O | | | C | | | | | | Pt PPt Pt Pt | | | | | |Pt Pt Pt Pt | | | | | PPt PPt PPt PPt | | Pt | Pt PPt Pt Pt | | Pt | Pt Pt Pt | | Pt |PPt PPt PPt Pt | | | | Pt PPPt PPPt PPPt PPt | | Pt | PPt Pt PPt | | | | | Pt | Pt Pt Pt | | .---------------------------. Pt /Pt Pt Pt / | / / | / / | / / | / / |/ / *---------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 11.310880 0.000000 0.000000 68 0.1663 2. axis: yes 0.000000 11.310880 0.000000 68 0.1663 3. axis: no 0.000000 0.000000 21.048000 124 0.1697 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 C-setup: name : Carbon id : 5e1162da8ccece2d28d8b78a977ec463 Z : 6 valence: 4 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/C.RPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.815 0.635 2p(2) -5.254 0.635 *s 13.396 0.635 *p 21.957 0.635 *d 0.000 0.635 Using partial waves for C 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: 0.010000 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: -32528416.395929 Total number of cores used: 48 Parallelization over k-points: 3 Domain Decomposition: 2 x 2 x 4 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 8 3 k-points in the Irreducible Part of the Brillouin Zone (total: 16) Linear Mixing Parameter: 0.03 Pulay Mixing with 7 Old Densities Damping of Long Wave Oscillations: 90 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: 375 Bands to Converge: Occupied States Only Number of Valence Electrons: 660 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 19:48:05 -0.7 -324.64183 3 230 iter: 2 19:49:58 -1.6 -362.61265 6 iter: 3 19:51:51 -2.0 -368.34845 3 iter: 4 19:54:14 -2.7 -1.2 -362.82823 44 105 iter: 5 19:56:36 -2.5 -1.2 -356.35363 47 104 iter: 6 19:58:58 -1.3 -1.3 -337.02175 109 104 iter: 7 20:01:15 -2.2 -1.6 -342.60124 17 84 iter: 8 20:03:35 -2.9 -1.8 -344.02016 14 93 iter: 9 20:05:54 -3.0 -1.9 -342.93447 32 91 iter: 10 20:08:18 -3.0 -1.9 -342.22146 40 112 iter: 11 20:10:33 -2.9 -2.1 -342.76803 5 75 iter: 12 20:12:37 -3.7 -2.1 -342.96950 5 24 iter: 13 20:14:38 -3.9 -2.1 -342.94717 4 10 iter: 14 20:16:57 -3.7 -2.1 -342.95457 20 88 iter: 15 20:19:13 -3.4 -2.1 -342.52976 9 80 iter: 16 20:21:18 -3.7 -2.2 -342.45853 4 27 iter: 17 20:23:32 -3.3 -2.3 -342.27623 4 70 iter: 18 20:25:46 -4.0 -2.7 -342.31882 12 68 iter: 19 20:27:50 -4.7 -2.8 -342.33749 4 23 iter: 20 20:29:49 -5.1 -2.8 -342.34403 3 3 iter: 21 20:31:56 -4.9 -2.8 -342.34110 5 37 iter: 22 20:33:56 -4.6 -2.9 -342.35480 4 7 iter: 23 20:35:55 -5.4 -2.8 -342.35011 3 6 iter: 24 20:37:57 -5.6 -2.8 -342.35302 3 15 iter: 25 20:39:59 -5.3 -2.8 -342.35947 4 17 iter: 26 20:41:59 -5.4 -2.8 -342.35490 3 9 iter: 27 20:44:06 -5.1 -2.8 -342.36829 6 39 iter: 28 20:46:10 -4.8 -2.8 -342.36390 6 27 iter: 29 20:48:13 -5.3 -2.9 -342.36331 4 19 iter: 30 20:50:21 -4.7 -2.9 -342.35928 7 42 iter: 31 20:52:23 -5.4 -2.9 -342.35855 3 16 iter: 32 20:54:22 -5.2 -2.9 -342.33945 4 6 iter: 33 20:56:22 -5.2 -3.0 -342.35281 3 10 iter: 34 20:58:23 -5.6 -3.2 -342.35046 3 9 iter: 35 21:00:25 -5.7 -3.2 -342.34129 4 18 iter: 36 21:02:27 -5.9 -3.2 -342.34132 4 18 iter: 37 21:04:27 -6.4 -3.3 -342.34874 3 4 iter: 38 21:06:29 -5.8 -3.3 -342.34075 3 10 iter: 39 21:08:30 -5.7 -3.3 -342.35749 4 7 iter: 40 21:10:32 -6.2 -3.4 -342.35823 3 8 iter: 41 21:12:33 -6.5 -3.4 -342.35834 3 7 iter: 42 21:14:34 -6.6 -3.5 -342.35757 3 5 iter: 43 21:16:34 -6.7 -3.5 -342.35823 3 3 iter: 44 21:18:36 -6.7 -3.6 -342.35789 3 9 iter: 45 21:20:37 -6.4 -3.7 -342.35236 3 4 iter: 46 21:22:38 -6.9 -3.7 -342.35009 2 4 iter: 47 21:24:39 -6.9 -3.8 -342.35162 3 4 iter: 48 21:26:39 -7.2 -4.0 -342.34431 3 2 iter: 49 21:28:40 -7.2 -4.1 -342.34234 3 3 iter: 50 21:30:40 -7.6 -4.3 -342.34330 3 2 iter: 51 21:32:40 -7.8 -4.4 -342.34618 2 2 iter: 52 21:34:40 -8.1 -4.4 -342.34730 2 1 iter: 53 21:36:40 -7.7 -4.5 -342.35059 2 2 iter: 54 21:38:41 -8.1 -4.5 -342.35100 2 2 iter: 55 21:40:41 -8.5 -4.6 -342.34779 2 2 iter: 56 21:42:41 -8.7 -4.6 -342.34685 2 2 iter: 57 21:44:41 -8.9 -4.7 -342.34349 2 1 iter: 58 21:46:41 -9.0 -4.7 -342.34439 2 1 iter: 59 21:48:42 -8.3 -4.7 -342.34967 2 2 iter: 60 21:50:42 -9.2 -4.8 -342.34891 2 1 ------------------------------------ Converged After 60 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -32528416.39593) ------------------------- Kinetic: -907.21243 Potential: +674.06157 External: +0.00000 XC: -126.73761 Entropy (-ST): -0.03789 Local: +17.55851 ------------------------- Free Energy: -342.36785 Zero Kelvin: -342.34891 Fermi Level: -5.51682 Total Charge: -0.000000 electrons Dipole Moment: [-22.39043872 -22.39043872 -0.12440345] Memory usage: 724.39 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 81.660 7.301 0.1% | Hamiltonian: 56.678 0.000 0.0% | Atomic: 1.445 0.097 0.0% | XC Correction: 1.347 1.347 0.0% | Communicate energies: 1.350 1.350 0.0% | Hartree integrate/restrict: 0.044 0.044 0.0% | Initialize Hamiltonian: 0.005 0.005 0.0% | Poisson: 53.150 53.150 0.7% | XC 3D grid: 0.680 0.680 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 17.681 0.636 0.0% | LCAO eigensolver: 7.579 0.007 0.0% | Atomic Hamiltonian: 0.056 0.056 0.0% | Calculate projections: 0.037 0.037 0.0% | Distribute overlap matrix: 3.138 3.138 0.0% | Orbital Layouts: 3.881 3.881 0.1% | Potential matrix: 0.460 0.460 0.0% | LCAO to grid: 7.826 7.826 0.1% | Set positions (LCAO WFS): 1.640 0.587 0.0% | Basic WFS set positions: 0.267 0.267 0.0% | Basis functions set positions: 0.001 0.001 0.0% | TCI: Calculate S, T, P: 0.785 0.785 0.0% | SCF-cycle: 7520.641 4.701 0.1% | Density: 95.226 0.003 0.0% | Atomic density matrices: 1.129 1.129 0.0% | Mix: 3.470 3.470 0.0% | Multipole moments: 0.146 0.146 0.0% | Pseudo density: 90.479 15.492 0.2% | Symmetrize density: 74.988 74.988 1.0% | Hamiltonian: 555.066 0.008 0.0% | Atomic: 82.705 5.546 0.1% | XC Correction: 77.159 77.159 1.0% | Communicate energies: 76.956 76.956 1.0% | Hartree integrate/restrict: 2.371 2.371 0.0% | Poisson: 353.614 353.614 4.7% |-| XC 3D grid: 39.225 39.225 0.5% | vbar: 0.187 0.187 0.0% | Orthonormalize: 1427.686 634.804 8.3% |--| Band Layouts: 3.320 0.002 0.0% | Inverse Cholesky: 3.319 3.319 0.0% | calc_matrix: 277.385 277.385 3.6% || rotate_psi: 512.177 512.177 6.7% |--| RMM-DIIS: 3547.136 2019.264 26.6% |----------| precondition: 1527.873 1527.873 20.1% |-------| Subspace diag: 1890.826 0.006 0.0% | Band Layouts: 48.636 0.003 0.0% | Diagonalize: 48.630 48.630 0.6% | Distribute results: 0.003 0.003 0.0% | calc_matrix: 841.976 841.976 11.1% |---| rotate_psi: 1000.207 1000.207 13.2% |----| Other: 0.405 0.405 0.0% | ============================================================ Total: 7602.706 100.0% ============================================================ date: Mon Apr 25 21:50:42 2011