rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.2.6974 |___|_| User: naromero@f265Date: Mon Oct 25 19:38:55 2010Arch: x86_64Pid: 6518Dir: /soft/gpaw/gpaw-0.7.2/gpawase: /soft/ase/ase-3.4.1/ase version: 3.4.1.1765numpy: /soft/python/2.6.4/lib/python2.6/site-packages/numpyunits: Angstrom and eV**NOTE**: please start using occupations=FermiDirac(width).Memory estimate---------------Calculator 192.16 MiB Initial overhead 54.23 MiB Density 29.92 MiB Arrays 1.95 MiB Localized functions 25.08 MiB Mixer 0.45 MiB Interpolator 2.45 MiB Hamiltonian 10.55 MiB Arrays 1.27 MiB Restrictor 1.52 MiB XC 3D grid 0.60 MiB Poisson 5.29 MiB vbar 1.87 MiB Wavefunctions 97.45 MiB Arrays psit_nG 44.98 MiB Eigensolver 0.38 MiB Projectors 4.20 MiB Overlap op 47.73 MiB Kinetic operator 0.16 MiBPositions: 0 Au 0.0000 0.0000 0.0000 1 Au 2.0400 2.0400 0.0000 2 Au 2.0400 0.0000 2.0400 3 Au 0.0000 2.0400 2.0400 4 Au 4.0800 0.0000 0.0000 5 Au 6.1200 2.0400 0.0000 6 Au 6.1200 0.0000 2.0400 7 Au 4.0800 2.0400 2.0400 8 Au 8.1600 0.0000 0.0000 9 Au 10.2000 2.0400 0.0000 10 Au 10.2000 0.0000 2.0400 11 Au 8.1600 2.0400 2.0400 12 Au 0.0000 4.0800 0.0000 13 Au 2.0400 6.1200 0.0000 14 Au 2.0400 4.0800 2.0400 15 Au 0.0000 6.1200 2.0400 16 Au 4.0800 4.0800 0.0000 17 Au 6.1200 6.1200 0.0000 18 Au 6.1200 4.0800 2.0400 19 Au 4.0800 6.1200 2.0400 20 Au 8.1600 4.0800 0.0000 21 Au 10.2000 6.1200 0.0000 22 Au 10.2000 4.0800 2.0400 23 Au 8.1600 6.1200 2.0400 24 Au 0.0000 8.1600 0.0000 25 Au 2.0400 10.2000 0.0000 26 Au 2.0400 8.1600 2.0400 27 Au 0.0000 10.2000 2.0400 28 Au 4.0800 8.1600 0.0000 29 Au 6.1200 10.2000 0.0000 30 Au 6.1200 8.1600 2.0400 31 Au 4.0800 10.2000 2.0400 32 Au 8.1600 8.1600 0.0000 33 Au 10.2000 10.2000 0.0000 34 Au 10.2000 8.1600 2.0400 35 Au 8.1600 10.2000 2.0400 36 Au 0.0000 0.0000 4.0800 37 Au 2.0400 2.0400 4.0800 38 Au 2.0400 0.0000 6.1200 39 Au 0.0000 2.0400 6.1200 40 Au 4.0800 0.0000 4.0800 41 Au 6.1200 2.0400 4.0800 42 Au 6.1200 0.0000 6.1200 43 Au 4.0800 2.0400 6.1200 44 Au 8.1600 0.0000 4.0800 45 Au 10.2000 2.0400 4.0800 46 Au 10.2000 0.0000 6.1200 47 Au 8.1600 2.0400 6.1200 48 Au 0.0000 4.0800 4.0800 49 Au 2.0400 6.1200 4.0800 50 Au 2.0400 4.0800 6.1200 51 Au 0.0000 6.1200 6.1200 52 Au 4.0800 4.0800 4.0800 53 Au 6.1200 6.1200 4.0800 54 Au 6.1200 4.0800 6.1200 55 Au 4.0800 6.1200 6.1200 56 Au 8.1600 4.0800 4.0800 57 Au 10.2000 6.1200 4.0800 58 Au 10.2000 4.0800 6.1200 59 Au 8.1600 6.1200 6.1200 60 Au 0.0000 8.1600 4.0800 61 Au 2.0400 10.2000 4.0800 62 Au 2.0400 8.1600 6.1200 63 Au 0.0000 10.2000 6.1200 64 Au 4.0800 8.1600 4.0800 65 Au 6.1200 10.2000 4.0800 66 Au 6.1200 8.1600 6.1200 67 Au 4.0800 10.2000 6.1200 68 Au 8.1600 8.1600 4.0800 69 Au 10.2000 10.2000 4.0800 70 Au 10.2000 8.1600 6.1200 71 Au 8.1600 10.2000 6.1200 72 Au 0.0000 0.0000 8.1600 73 Au 2.0400 2.0400 8.1600 74 Au 2.0400 0.0000 10.2000 75 Au 0.0000 2.0400 10.2000 76 Au 4.0800 0.0000 8.1600 77 Au 6.1200 2.0400 8.1600 78 Au 6.1200 0.0000 10.2000 79 Au 4.0800 2.0400 10.2000 80 Au 8.1600 0.0000 8.1600 81 Au 10.2000 2.0400 8.1600 82 Au 10.2000 0.0000 10.2000 83 Au 8.1600 2.0400 10.2000 84 Au 0.0000 4.0800 8.1600 85 Au 2.0400 6.1200 8.1600 86 Au 2.0400 4.0800 10.2000 87 Au 0.0000 6.1200 10.2000 88 Au 4.0800 4.0800 8.1600 89 Au 6.1200 6.1200 8.1600 90 Au 6.1200 4.0800 10.2000 91 Au 4.0800 6.1200 10.2000 92 Au 8.1600 4.0800 8.1600 93 Au 10.2000 6.1200 8.1600 94 Au 10.2000 4.0800 10.2000 95 Au 8.1600 6.1200 10.2000 96 Au 0.0000 8.1600 8.1600 97 Au 2.0400 10.2000 8.1600 98 Au 2.0400 8.1600 10.2000 99 Au 0.0000 10.2000 10.2000100 Au 4.0800 8.1600 8.1600101 Au 6.1200 10.2000 8.1600102 Au 6.1200 8.1600 10.2000103 Au 4.0800 10.2000 10.2000104 Au 8.1600 8.1600 8.1600105 Au 10.2000 10.2000 8.1600106 Au 10.2000 8.1600 10.2000107 Au 8.1600 10.2000 10.2000 .-----------------------------. /| | / | | / | | / Au Au Au | / | Au Au Au | / | Au Au Au | / Au | Au Au | * Au Au Au Au Au Au | |Au AuAuAu AuAuAu AuAu | | Au | Au Au Au Au Au | | AAu | AuAAu AuAAu Au | | Au| Au Au | Au Au AuAu Au AuAu Au Au | |Au AuAuAu AuAuAu AuAu | | AuAu .-Au-AuAu---Au-AuAu---Au------. | Au / AuAu AuAu Au / | Au Au Au / Au /u AuAu Au AuAu Au Au / |Au / AuAu AuAu Au / | Au Au Au / | / Au Au Au / |/ Au Au Au / Au--------Au--------Au--------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 12.240000 0.000000 0.000000 68 0.1800 2. axis: yes 0.000000 12.240000 0.000000 68 0.1800 3. axis: yes 0.000000 0.000000 12.240000 68 0.1800Au-setup: name : Gold id : a44207148b704df7bec07bf25e8feca8 Z : 79 valence: 11 core : 68 charge : 0.0 file : /soft/gpaw/gpaw-setups-0.6.6300/Au.LDA.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -6.048 1.323 6p(0) -0.888 1.323 5d(10) -7.129 1.323 *s 21.163 1.323 *p 26.323 1.323 *d 20.082 1.323Using partial waves for Au as LCAO basisUsing the LDA Exchange-Correlation Functional.Spin-Paired CalculationTotal Charge: 0.000000Fermi Temperature: 0.010000Mode: Finite-differenceEigensolver: <gpaw.eigensolvers.rmm_diis.RMM_DIIS instance at 0x1ec00cf8> (3 nearest neighbors central finite-difference stencil)Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil)Interpolation: 6th OrderReference Energy: -55761885.613280Gamma Point CalculationTotal number of cores used: 32Domain Decomposition: 2 x 4 x 4Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACK1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter: 0.1Pulay Mixing with 3 Old DensitiesDamping of Long Wave Oscillations: 50Convergence Criteria:Total Energy Change per Atom: 0.001 eV / atomIntegral of Absolute Density Change: 0.0001 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 600Bands to Converge: Occupied States OnlyNumber of Valence Electrons: 1188 log10-error: Total Iterations: Time WFS Density Energy Fermi Poissoniter: 1 19:39:30 -0.8 -455.78791 6 13 iter: 2 19:39:49 -1.8 -489.48748 7 iter: 3 19:40:07 -2.5 -496.16297 4 iter: 4 19:40:26 -2.3 -1.3 -482.15445 19 7 iter: 5 19:40:45 -0.9 -1.4 -440.19134 7 9 iter: 6 19:41:04 -1.9 -2.0 -458.16572 20 7 iter: 7 19:41:22 -2.9 -2.3 -460.03684 7 7 iter: 8 19:41:41 -3.5 -2.8 -460.77409 4 6 iter: 9 19:42:00 -3.7 -2.9 -461.00647 4 5 iter: 10 19:42:19 -3.4 -2.9 -461.27519 7 7 iter: 11 19:42:38 -4.3 -2.5 -461.32832 4 5 iter: 12 19:42:57 -2.7 -2.5 -462.44744 14 9 iter: 13 19:43:15 -3.4 -2.1 -462.04179 8 7 iter: 14 19:43:34 -2.7 -2.2 -460.87086 14 7 iter: 15 19:43:53 -3.5 -2.6 -461.36764 8 12 iter: 16 19:44:12 -2.9 -2.3 -460.97494 11 14 iter: 17 19:44:31 -4.0 -2.9 -461.15024 5 6 iter: 18 19:44:50 -4.9 -3.0 -461.16900 3 6 iter: 19 19:45:09 -5.0 -3.1 -461.17655 3 7 iter: 20 19:45:28 -5.5 -3.2 -461.17752 4 10 iter: 21 19:45:47 -6.1 -3.4 -461.17833 3 4 iter: 22 19:46:06 -5.7 -3.4 -461.17732 4 11 iter: 23 19:46:24 -6.1 -3.5 -461.17727 3 8 iter: 24 19:46:43 -5.4 -3.6 -461.17641 3 15 iter: 25 19:47:02 -6.3 -4.0 -461.17730 2 7 iter: 26 19:47:21 -6.4 -3.9 -461.17828 3 7 iter: 27 19:47:40 -5.8 -3.8 -461.17556 3 14 iter: 28 19:47:59 -6.4 -4.0 -461.17581 3 8 iter: 29 19:48:18 -6.7 -4.2 -461.17651 3 10 iter: 30 19:48:37 -7.9 -4.2 -461.17684 2 3 iter: 31 19:48:56 -5.9 -4.3 -461.17629 3 13 iter: 32 19:49:15 -6.6 -4.3 -461.17664 3 9 iter: 33 19:49:34 -7.2 -4.3 -461.17667 2 5 iter: 34 19:49:52 -6.4 -4.3 -461.17727 3 10 iter: 35 19:50:11 -6.4 -4.1 -461.17659 3 11 iter: 36 19:50:30 -6.8 -4.2 -461.17636 3 8 iter: 37 19:50:49 -6.7 -4.3 -461.17631 2 8 iter: 38 19:51:08 -7.1 -4.4 -461.17661 3 4 iter: 39 19:51:27 -7.1 -4.4 -461.17655 2 6 iter: 40 19:51:46 -6.4 -4.5 -461.17650 2 11 iter: 41 19:52:05 -7.1 -4.5 -461.17665 2 5 iter: 42 19:52:23 -6.8 -4.4 -461.17696 2 8 iter: 43 19:52:42 -6.1 -4.2 -461.17619 3 13 iter: 44 19:53:01 -7.2 -4.6 -461.17645 2 5 iter: 45 19:53:20 -6.0 -4.6 -461.17676 3 12 iter: 46 19:53:39 -6.4 -4.1 -461.17740 2 2 iter: 47 19:53:58 -5.6 -3.8 -461.17422 3 15 iter: 48 19:54:17 -6.2 -4.3 -461.17528 2 2 iter: 49 19:54:36 -5.9 -4.3 -461.17621 2 13 iter: 50 19:54:55 -6.9 -4.8 -461.17650 2 3 iter: 51 19:55:13 -6.9 -4.4 -461.17644 2 9 iter: 52 19:55:32 -6.1 -4.6 -461.17640 2 12 iter: 53 19:55:51 -6.3 -4.3 -461.17646 2 12 iter: 54 19:56:10 -6.2 -4.9 -461.17659 2 12 iter: 55 19:56:29 -6.1 -4.3 -461.17636 2 13 iter: 56 19:56:48 -7.4 -5.0 -461.17652 2 4 iter: 57 19:57:07 -6.8 -4.8 -461.17650 2 10 iter: 58 19:57:26 -7.2 -4.9 -461.17659 2 6 iter: 59 19:57:45 -7.4 -4.5 -461.17655 2 7 iter: 60 19:58:04 -6.8 -4.7 -461.17675 2 9 iter: 61 19:58:23 -7.0 -4.3 -461.17656 2 9 iter: 62 19:58:42 -6.3 -4.5 -461.17631 2 12 iter: 63 19:59:00 -6.8 -4.6 -461.17608 2 1 iter: 64 19:59:19 -6.9 -4.1 -461.17670 2 8 iter: 65 19:59:38 -7.7 -4.2 -461.17682 2 4 iter: 66 19:59:57 -5.7 -4.2 -461.17568 3 15 iter: 67 20:00:16 -6.4 -4.3 -461.17668 2 9 iter: 68 20:00:35 -6.5 -4.2 -461.17654 2 11 iter: 69 20:00:54 -6.4 -4.4 -461.17632 2 11 iter: 70 20:01:13 -6.9 -4.9 -461.17657 2 3 iter: 71 20:01:31 -7.1 -4.3 -461.17681 2 2 iter: 72 20:01:50 -7.5 -4.2 -461.17684 2 2 iter: 73 20:02:09 -6.6 -4.1 -461.17669 2 7 iter: 74 20:02:28 -7.5 -4.2 -461.17653 2 6 iter: 75 20:02:47 -6.2 -4.3 -461.17581 2 12 iter: 76 20:03:06 -6.2 -4.5 -461.17624 3 8 iter: 77 20:03:25 -6.6 -4.3 -461.17654 2 10 iter: 78 20:03:44 -6.6 -4.6 -461.17643 2 10 iter: 79 20:04:02 -7.6 -5.1 -461.17654 2 3 iter: 80 20:04:21 -7.5 -4.9 -461.17652 2 6 iter: 81 20:04:40 -8.4 -5.2 -461.17651 2 3 iter: 82 20:04:59 -7.2 -5.0 -461.17656 2 8 iter: 83 20:05:18 -7.6 -4.8 -461.17621 2 1 iter: 84 20:05:36 -7.8 -4.4 -461.17679 2 2 iter: 85 20:05:55 -7.8 -4.4 -461.17665 2 4 iter: 86 20:06:14 -6.3 -4.4 -461.17723 3 10 iter: 87 20:06:33 -6.3 -4.2 -461.17639 2 12 iter: 88 20:06:52 -5.9 -4.4 -461.17594 2 13 iter: 89 20:07:11 -6.0 -4.6 -461.17643 2 13 iter: 90 20:07:30 -7.8 -4.9 -461.17661 2 2 iter: 91 20:07:49 -6.6 -4.9 -461.17645 2 10 iter: 92 20:08:08 -7.3 -5.0 -461.17642 2 2 iter: 93 20:08:26 -6.9 -4.6 -461.17649 2 8 iter: 94 20:08:45 -8.0 -4.7 -461.17666 2 2