___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5533 |___|_| User: kleis@b131.dcsc.fysik.dtu.dk Date: Thu Dec 10 13:13:17 2009 Arch: x86_64 Pid: 3305 Dir: /home/niflheim/kleis/gpaw/gpaw ase: /home/niflheim/kleis/ase/ase version: 3.3.0 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 --------------- Calculator 1618.67 MiB Initial overhead 24.06 MiB Density 71.66 MiB Arrays 14.98 MiB Localized functions 36.71 MiB Mixer 5.57 MiB Interpolator 14.40 MiB Hamiltonian 106.67 MiB Arrays 9.80 MiB Restrictor 9.01 MiB XC 3D grid 42.67 MiB Poisson 42.45 MiB vbar 2.73 MiB Wavefunctions 1416.28 MiB Arrays psit_nG 467.04 MiB Eigensolver 469.83 MiB Projectors 6.15 MiB Overlap op 472.41 MiB Kinetic operator 0.85 MiB Positions: 0 Au 11.9510 5.6240 5.6240 1 Au 9.8420 7.7330 5.6240 2 Au 7.7330 9.8420 5.6240 3 Au 14.0600 7.7330 5.6240 4 Au 11.9510 9.8420 5.6240 5 Au 16.1690 9.8420 5.6240 6 Au 5.6240 11.9510 5.6240 7 Au 9.8420 11.9510 5.6240 8 Au 7.7330 14.0600 5.6240 9 Au 14.0600 11.9510 5.6240 10 Au 11.9510 14.0600 5.6240 11 Au 18.2780 11.9510 5.6240 12 Au 16.1690 14.0600 5.6240 13 Au 9.8420 16.1690 5.6240 14 Au 14.0600 16.1690 5.6240 15 Au 11.9510 18.2780 5.6240 16 Au 9.8420 5.6240 7.7330 17 Au 7.7330 5.6240 9.8420 18 Au 14.0600 5.6240 7.7330 19 Au 11.9510 5.6240 9.8420 20 Au 16.1690 5.6240 9.8420 21 Au 5.6240 9.8420 7.7330 22 Au 5.6240 7.7330 9.8420 23 Au 7.7330 7.7330 7.7330 24 Au 9.8420 9.8420 7.7330 25 Au 9.8420 7.7330 9.8420 26 Au 7.7330 9.8420 9.8420 27 Au 11.9510 7.7330 7.7330 28 Au 14.0600 9.8420 7.7330 29 Au 14.0600 7.7330 9.8420 30 Au 11.9510 9.8420 9.8420 31 Au 16.1690 7.7330 7.7330 32 Au 18.2780 9.8420 7.7330 33 Au 18.2780 7.7330 9.8420 34 Au 16.1690 9.8420 9.8420 35 Au 5.6240 14.0600 7.7330 36 Au 5.6240 11.9510 9.8420 37 Au 7.7330 11.9510 7.7330 38 Au 9.8420 14.0600 7.7330 39 Au 9.8420 11.9510 9.8420 40 Au 7.7330 14.0600 9.8420 41 Au 11.9510 11.9510 7.7330 42 Au 14.0600 14.0600 7.7330 43 Au 14.0600 11.9510 9.8420 44 Au 11.9510 14.0600 9.8420 45 Au 16.1690 11.9510 7.7330 46 Au 18.2780 14.0600 7.7330 47 Au 18.2780 11.9510 9.8420 48 Au 16.1690 14.0600 9.8420 49 Au 5.6240 16.1690 9.8420 50 Au 7.7330 16.1690 7.7330 51 Au 9.8420 18.2780 7.7330 52 Au 9.8420 16.1690 9.8420 53 Au 7.7330 18.2780 9.8420 54 Au 11.9510 16.1690 7.7330 55 Au 14.0600 18.2780 7.7330 56 Au 14.0600 16.1690 9.8420 57 Au 11.9510 18.2780 9.8420 58 Au 16.1690 16.1690 7.7330 59 Au 18.2780 16.1690 9.8420 60 Au 16.1690 18.2780 9.8420 61 Au 5.6240 5.6240 11.9510 62 Au 9.8420 5.6240 11.9510 63 Au 7.7330 5.6240 14.0600 64 Au 14.0600 5.6240 11.9510 65 Au 11.9510 5.6240 14.0600 66 Au 18.2780 5.6240 11.9510 67 Au 16.1690 5.6240 14.0600 68 Au 5.6240 9.8420 11.9510 69 Au 5.6240 7.7330 14.0600 70 Au 7.7330 7.7330 11.9510 71 Au 9.8420 9.8420 11.9510 72 Au 9.8420 7.7330 14.0600 73 Au 7.7330 9.8420 14.0600 74 Au 11.9510 7.7330 11.9510 75 Au 14.0600 9.8420 11.9510 76 Au 14.0600 7.7330 14.0600 77 Au 11.9510 9.8420 14.0600 78 Au 16.1690 7.7330 11.9510 79 Au 18.2780 9.8420 11.9510 80 Au 18.2780 7.7330 14.0600 81 Au 16.1690 9.8420 14.0600 82 Au 5.6240 14.0600 11.9510 83 Au 5.6240 11.9510 14.0600 84 Au 7.7330 11.9510 11.9510 85 Au 9.8420 14.0600 11.9510 86 Au 9.8420 11.9510 14.0600 87 Au 7.7330 14.0600 14.0600 88 Au 11.9510 11.9510 11.9510 89 Au 14.0600 14.0600 11.9510 90 Au 14.0600 11.9510 14.0600 91 Au 11.9510 14.0600 14.0600 92 Au 16.1690 11.9510 11.9510 93 Au 18.2780 14.0600 11.9510 94 Au 18.2780 11.9510 14.0600 95 Au 16.1690 14.0600 14.0600 96 Au 5.6240 18.2780 11.9510 97 Au 5.6240 16.1690 14.0600 98 Au 7.7330 16.1690 11.9510 99 Au 9.8420 18.2780 11.9510 100 Au 9.8420 16.1690 14.0600 101 Au 7.7330 18.2780 14.0600 102 Au 11.9510 16.1690 11.9510 103 Au 14.0600 18.2780 11.9510 104 Au 14.0600 16.1690 14.0600 105 Au 11.9510 18.2780 14.0600 106 Au 16.1690 16.1690 11.9510 107 Au 18.2780 18.2780 11.9510 108 Au 18.2780 16.1690 14.0600 109 Au 16.1690 18.2780 14.0600 110 Au 9.8420 5.6240 16.1690 111 Au 14.0600 5.6240 16.1690 112 Au 11.9510 5.6240 18.2780 113 Au 5.6240 9.8420 16.1690 114 Au 7.7330 7.7330 16.1690 115 Au 9.8420 9.8420 16.1690 116 Au 9.8420 7.7330 18.2780 117 Au 7.7330 9.8420 18.2780 118 Au 11.9510 7.7330 16.1690 119 Au 14.0600 9.8420 16.1690 120 Au 14.0600 7.7330 18.2780 121 Au 11.9510 9.8420 18.2780 122 Au 16.1690 7.7330 16.1690 123 Au 18.2780 9.8420 16.1690 124 Au 16.1690 9.8420 18.2780 125 Au 5.6240 14.0600 16.1690 126 Au 5.6240 11.9510 18.2780 127 Au 7.7330 11.9510 16.1690 128 Au 9.8420 14.0600 16.1690 129 Au 9.8420 11.9510 18.2780 130 Au 7.7330 14.0600 18.2780 131 Au 11.9510 11.9510 16.1690 132 Au 14.0600 14.0600 16.1690 133 Au 14.0600 11.9510 18.2780 134 Au 11.9510 14.0600 18.2780 135 Au 16.1690 11.9510 16.1690 136 Au 18.2780 14.0600 16.1690 137 Au 18.2780 11.9510 18.2780 138 Au 16.1690 14.0600 18.2780 139 Au 7.7330 16.1690 16.1690 140 Au 9.8420 18.2780 16.1690 141 Au 9.8420 16.1690 18.2780 142 Au 11.9510 16.1690 16.1690 143 Au 14.0600 18.2780 16.1690 144 Au 14.0600 16.1690 18.2780 145 Au 11.9510 18.2780 18.2780 146 Au 16.1690 16.1690 16.1690 147 O 8.3480 17.6630 17.6630 .----------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | Au | / | O | / | Au Au | / | Au AuAu Au Au | / | Au Au Au AuAu Au Au | * | Au Au Au | | | AuAu Au Au AuAu Au | | | Au AuAu Au Au Au AuAu Au | | | Au Au AuAu Au AuAu Au Au AuAu Au | | | Au Au Au AuAu Au Au | | | Au Au Au | | | AuAu Au AuAu AuAu Au AuAu Au Au | | | Au Au AuAu Au Au Au AuAu Au Au | | | Au Au AuAu Au AuAu AuAu Au AuAu | | | Au Au Au | | | Au Au AuAu Au Au Au | | | Au AuAu Au Au AuAu Au AuAu Au Au | | | Au AuAu Au Au Au AuAu Au | | | Au AuAu Au Au AuAu | | .-------Au--------Au--------Au-----------------------------. | / Au Au AuAu Au Au Au / | / Au Au AuAu Au / | / Au Au / | / / | / Au / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *----------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 23.902000 0.000000 0.000000 136 0.1757 2. axis: no 0.000000 23.902000 0.000000 136 0.1757 3. axis: no 0.000000 0.000000 23.902000 136 0.1757 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.5.3574-1.el5.fys/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.5.3574-1.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 Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: Jacobi (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -75944174.687593 Gamma Point Calculation Total number of cores used: 32 Using Domain Decomposition: 4 x 4 x 2 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 839 Bands to Converge: Occupied States Only Number of Valence Electrons: 1623 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 13:17:13 -1.0 -325.20954 3 47 iter: 2 13:19:31 -2.0 -364.60142 9 iter: 3 13:21:49 -2.6 -371.65076 4 iter: 4 13:24:18 -2.3 -1.4 -354.97532 37 28 iter: 5 13:26:46 -1.7 -1.5 -335.84087 42 23 iter: 6 13:29:13 -2.7 -1.7 -340.87311 8 18 iter: 7 13:31:41 -2.3 -1.8 -340.88641 5 24 iter: 8 13:34:08 -3.1 -2.0 -340.15352 11 22 iter: 9 13:36:34 -3.5 -2.1 -340.62367 4 15 iter: 10 13:39:00 -3.8 -2.3 -340.71774 6 11 iter: 11 13:41:26 -3.6 -2.5 -340.64460 8 17 iter: 12 13:43:52 -3.9 -2.7 -340.64506 6 14 iter: 13 13:46:17 -4.6 -3.0 -340.70214 4 10 iter: 14 13:48:42 -4.9 -3.0 -340.71164 4 9 iter: 15 13:51:06 -4.8 -3.1 -340.70841 4 7 iter: 16 13:53:30 -5.2 -3.4 -340.71028 3 6 iter: 17 13:55:54 -5.6 -3.4 -340.71523 3 5 iter: 18 13:58:18 -5.7 -3.4 -340.71346 3 5 iter: 19 14:00:42 -5.7 -3.5 -340.71622 4 9 iter: 20 14:03:06 -6.1 -3.8 -340.72348 3 5 iter: 21 14:05:30 -6.0 -3.8 -340.73275 3 4 iter: 22 14:07:53 -6.5 -3.9 -340.72572 3 4 iter: 23 14:10:17 -6.6 -4.1 -340.72477 3 3 iter: 24 14:12:41 -6.7 -4.2 -340.72013 3 3 iter: 25 14:15:04 -6.9 -4.3 -340.72430 3 3 iter: 26 14:17:28 -7.2 -4.4 -340.72833 2 2 iter: 27 14:19:51 -7.0 -4.4 -340.72761 2 2 iter: 28 14:22:14 -7.3 -4.5 -340.72928 2 3 iter: 29 14:24:37 -7.6 -4.6 -340.72831 2 2 iter: 30 14:27:00 -7.7 -4.7 -340.72972 2 2 iter: 31 14:29:23 -7.9 -4.8 -340.73227 2 2 iter: 32 14:31:46 -7.8 -4.9 -340.73198 2 2 iter: 33 14:34:09 -7.8 -5.0 -340.73185 2 1 iter: 34 14:36:32 -7.9 -4.9 -340.73056 2 2 iter: 35 14:38:55 -8.4 -4.8 -340.72939 2 2 iter: 36 14:41:18 -8.6 -5.0 -340.72947 2 1 iter: 37 14:43:41 -7.4 -5.0 -340.72952 2 1 iter: 38 14:46:04 -8.2 -5.0 -340.72932 2 2 iter: 39 14:48:27 -8.9 -4.9 -340.73037 2 1 iter: 40 14:50:50 -9.1 -4.8 -340.73120 2 2 ------------------------------------ Converged After 40 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -75944174.68759) ------------------------- Kinetic: -1719.50309 Potential: +1379.01736 External: +0.00000 XC: -22.32214 Entropy (-ST): -0.04464 Local: +22.09900 ------------------------- Free Energy: -340.75352 Zero Kelvin: -340.73120 Fermi Level: -4.63962 Band Eigenvalues Occupancy 0 -22.18956 2.00000 1 -13.00769 2.00000 2 -12.40076 2.00000 3 -12.40029 2.00000 4 -12.39073 2.00000 5 -11.82077 2.00000 6 -11.82034 2.00000 7 -11.80948 2.00000 8 -11.59087 2.00000 9 -11.59067 2.00000 10 -11.54211 2.00000 11 -11.28910 2.00000 12 -11.14443 2.00000 13 -11.14154 2.00000 14 -11.13793 2.00000 15 -11.10904 2.00000 16 -11.10864 2.00000 17 -11.10197 2.00000 18 -10.99043 2.00000 19 -10.98956 2.00000 20 -10.98867 2.00000 21 -10.98157 2.00000 22 -10.81437 2.00000 23 -10.81335 2.00000 24 -10.81141 2.00000 25 -10.71711 2.00000 26 -10.70489 2.00000 27 -10.70362 2.00000 28 -10.60259 2.00000 29 -10.59216 2.00000 30 -10.59185 2.00000 31 -10.57784 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-0.000000 electrons Dipole Moment: [ 0.22110826 -0.4117802 -0.4117802 ] Memory usage: 1.61 GB Timing: ============================================================ IO: 1.351 0.0% | Initialization: 1.635 0.0% | Hamiltonian: 3.461 0.1% | Atomic: 0.001 0.0% | Poisson: 9.780 0.2% | XC 3D grid: 0.879 0.0% | LCAO initialization: 4.546 0.1% | LapackDiagonalizer: 6.003 0.1% | potential matrix: 0.013 0.0% | SCF-cycle: 42.466 0.7% | Hamiltonian: 127.187 2.2% || Atomic: 0.038 0.0% | Poisson: 61.277 1.0% || XC 3D grid: 33.464 0.6% | Orthonormalize: 68.309 1.2% || calc_matrix: 824.854 14.1% |------| inverse_cholesky: 2.267 0.0% | rotate_psi: 395.940 6.8% |--| RMM-DIIS: 1442.790 24.6% |-----------| precondition: 1375.104 23.5% |-----------| Subspace diag: 1.832 0.0% | calc_matrix: 623.887 10.7% |----| dsyev/zheev: 59.640 1.0% || rotate_psi: 767.255 13.1% |------| Other: 0.885 0.0% | ============================================================ Total: 5854.864 100.0% ============================================================ date: Thu Dec 10 14:50:52 2009