rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7041 |___|_| User: ???@ion-R47-1Date: Tue Aug 31 16:16:46 2010Arch: BGPPid: 100Dir: /soft/apps/gpaw-r7041/gpawase: /soft/apps/ase-r1791/ase version: 3.5.0.1791numpy: /soft/apps/python/python-2.6-cnk-gcc/numpy-1.3.0/lib/python2.6/site-packages/numpyunits: Angstrom and eVExtra parameters: {'blacs': 1}**NOTE**: please start using occupations=FermiDirac(width).Memory estimate---------------Calculator 411.29 MiB Initial overhead 362.76 MiB Density 20.90 MiB Arrays 1.34 MiB Localized functions 17.23 MiB Mixer 0.51 MiB Interpolator 1.82 MiB Hamiltonian 7.71 MiB Arrays 0.88 MiB Restrictor 1.11 MiB XC 3D grid 0.41 MiB Poisson 4.03 MiB vbar 1.28 MiB Wavefunctions 19.92 MiB Arrays psit_nG 7.72 MiB Eigensolver 0.26 MiB Projectors 2.89 MiB Overlap op 8.93 MiB Kinetic operator 0.12 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 120 0.1020 2. axis: yes 0.000000 12.240000 0.000000 120 0.1020 3. axis: yes 0.000000 0.000000 12.240000 120 0.1020Au-setup: name : Gold id : a44207148b704df7bec07bf25e8feca8 Z : 79 valence: 11 core : 68 charge : 0.0 file : /soft/apps/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 0xa6b4a4b8> (3 nearest neighbors central finite-difference stencil)Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil)Interpolation: 6th OrderReference Energy: -55761885.613280Gamma Point CalculationTotal number of cores used: 1024Domain Decomposition: 8 x 4 x 8Parallelization over states: 4Diagonalizer layout: BLACS 2 x 2 grid with 32 x 32 blocksizeOrthonormalizer layout: BLACS 2 x 2 grid with 32 x 32 blocksize1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter: 0.1Pulay Mixing with 5 Old DensitiesDamping of Long Wave Oscillations: 100Convergence Criteria:Total Energy Change: 0.0005 eV / electronIntegral 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 16:18:45 +0.1 -453.67376 6 10 iter: 2 16:19:03 -0.9 -483.28206 7 iter: 3 16:19:22 -1.2 -493.37947 5 iter: 4 16:19:42 -1.5 -1.3 -480.42517 20 4 iter: 5 16:20:02 -0.1 -1.4 -436.91147 7 6 iter: 6 16:20:22 -1.0 -2.0 -454.94141 27 5 iter: 7 16:20:42 -2.0 -2.1 -456.96097 4 4 iter: 8 16:21:02 -2.0 -2.7 -459.19158 6 3 iter: 9 16:21:22 -1.7 -2.7 -459.87969 16 6 iter: 10 16:21:42 -2.3 -2.2 -459.66716 10 9 iter: 11 16:22:03 -1.6 -2.4 -459.25413 19 10 iter: 12 16:22:23 -2.0 -2.2 -459.22587 13 11 iter: 13 16:22:43 -3.5 -2.9 -459.38259 5 4 iter: 14 16:23:03 -3.4 -3.1 -459.38418 5 4 iter: 15 16:23:23 -4.0 -3.7 -459.40348 3 4 iter: 16 16:23:42 -4.2 -3.5 -459.41059 4 2 iter: 17 16:24:02 -4.5 -3.4 -459.43991 3 2 iter: 18 16:24:22 -4.1 -3.3 -459.45699 4 2 iter: 19 16:24:41 -4.9 -3.3 -459.44484 3 2 iter: 20 16:25:01 -4.7 -3.2 -459.45668 4 4 iter: 21 16:25:21 -4.8 -3.2 -459.46218 3 4 iter: 22 16:25:41 -4.6 -3.2 -459.47011 4 4 iter: 23 16:26:01 -4.7 -3.2 -459.47664 3 4 iter: 24 16:26:21 -4.0 -3.1 -459.45001 5 8 iter: 25 16:26:41 -4.5 -3.4 -459.44404 4 6 iter: 26 16:27:01 -4.5 -3.3 -459.46439 3 7 iter: 27 16:27:21 -5.2 -3.3 -459.46964 4 2 iter: 28 16:27:41 -3.6 -3.3 -459.40989 3 10 iter: 29 16:28:01 -4.1 -3.5 -459.42253 3 4 iter: 30 16:28:21 -4.4 -3.4 -459.44328 3 4 iter: 31 16:28:41 -4.6 -3.4 -459.44122 3 2 iter: 32 16:29:01 -4.2 -3.3 -459.45079 3 6 iter: 33 16:29:21 -4.4 -3.2 -459.46433 4 7 iter: 34 16:29:41 -4.1 -3.2 -459.48524 4 7 iter: 35 16:30:01 -4.3 -3.2 -459.49349 3 3 iter: 36 16:30:21 -3.9 -3.2 -459.53973 4 7 iter: 37 16:30:41 -3.6 -3.1 -459.44284 4 10 iter: 38 16:31:01 -4.6 -3.3 -459.44479 4 4 iter: 39 16:31:21 -3.7 -3.3 -459.40772 4 9 iter: 40 16:31:41 -3.6 -3.5 -459.41274 3 8 iter: 41 16:32:02 -3.9 -3.6 -459.43467 4 8 iter: 42 16:32:22 -4.4 -3.8 -459.44203 3 4 iter: 43 16:32:42 -3.8 -3.6 -459.43651 2 9 iter: 44 16:33:02 -4.8 -4.1 -459.44041 3 2 iter: 45 16:33:21 -5.3 -4.0 -459.44358 3 4 iter: 46 16:33:41 -6.0 -4.0 -459.44359 3 3 iter: 47 16:34:01 -5.5 -4.1 -459.44289 3 5 iter: 48 16:34:21 -6.1 -4.2 -459.43876 2 1 iter: 49 16:34:40 -6.3 -4.3 -459.44291 3 2 iter: 50 16:35:00 -6.3 -4.5 -459.44324 2 3 iter: 51 16:35:20 -6.7 -4.7 -459.44272 3 2 iter: 52 16:35:39 -7.0 -4.7 -459.43794 2 1 iter: 53 16:35:59 -6.0 -4.7 -459.44318 3 4 iter: 54 16:36:19 -6.5 -4.9 -459.43494 3 1 iter: 55 16:36:38 -6.7 -4.8 -459.44271 2 1 iter: 56 16:36:58 -6.4 -4.7 -459.44313 2 2 iter: 57 16:37:18 -6.6 -4.5 -459.44174 2 1 iter: 58 16:37:37 -6.7 -4.5 -459.44350 2 2 iter: 59 16:37:57 -7.1 -4.5 -459.44769 2 1 iter: 60 16:38:16 -7.2 -4.6 -459.44666 2 1 iter: 61 16:38:36 -5.9 -4.6 -459.44365 3 4 iter: 62 16:38:56 -5.2 -4.3 -459.44304 3 6 iter: 63 16:39:16 -5.8 -4.5 -459.43646 3 1 iter: 64 16:39:36 -6.1 -4.3 -459.44282 3 2 iter: 65 16:39:55 -6.5 -4.4 -459.44376 2 1 iter: 66 16:40:15 -5.5 -4.3 -459.44306 3 5 iter: 67 16:40:35 -6.2 -4.7 -459.44211 2 1 iter: 68 16:40:54 -6.4 -4.8 -459.44299 3 2 iter: 69 16:41:14 -6.6 -4.9 -459.44335 2 3 iter: 70 16:41:34 -7.3 -5.1 -459.44564 2 1 iter: 71 16:41:53 -7.6 -5.0 -459.44278 2 1 iter: 72 16:42:13 -7.6 -4.9 -459.44474 2 1 iter: 73 16:42:32 -7.9 -4.9 -459.44689 2 1 iter: 74 16:42:52 -7.9 -5.0 -459.44484 2 1 iter: 75 16:43:11 -7.9 -5.1 -459.44398 2 1 iter: 76 16:43:31 -7.5 -5.1 -459.44599 2 1 iter: 77 16:43:51 -7.4 -5.0 -459.43651 3 1 iter: 78 16:44:10 -7.5 -5.3 -459.44247 2 1 iter: 79 16:44:30 -7.7 -5.2 -459.44536 2 1 iter: 80 16:44:49 -7.6 -5.1 -459.44261 2 1 iter: 81 16:45:09 -7.2 -5.0 -459.44096 2 1 iter: 82 16:45:28 -7.1 -4.8 -459.44229 2 1 iter: 83 16:45:48 -7.4 -4.7 -459.44567 2 1 iter: 84 16:46:08 -6.5 -4.8 -459.44337 2 3 iter: 85 16:46:27 -6.9 -4.8 -459.44473 2 1 iter: 86 16:46:47 -7.2 -4.7 -459.44026 2 1 iter: 87 16:47:06 -7.1 -4.9 -459.44309 2 2 iter: 88 16:47:26 -8.0 -5.2 -459.44520 2 1 iter: 89 16:47:46 -8.4 -5.3 -459.44385 2 1 iter: 90 16:48:05 -8.2 -5.4 -459.44226 2 1 iter: 91 16:48:25 -8.2 -5.7 -459.44434 2 1 iter: 92 16:48:44 -8.3 -5.5 -459.44357 2 1 iter: 93 16:49:04 -8.5 -5.4 -459.44289 2 1 iter: 94 16:49:23 -8.7 -5.7 -459.44349 2 1 iter: 95 16:49:43 -8.8 -5.7 -459.44331 2 1 iter: 96 16:50:03 -8.8 -5.6 -459.44361 2 1 iter: 97 16:50:22 -9.0 -5.7 -459.44344 2 1 iter: 98 16:50:42 -8.9 -5.7 -459.44306 2 1 iter: 99 16:51:01 -8.9 -5.5 -459.44332 2 1 iter: 100 16:51:21 -8.1 -5.8 -459.44372 2 1 Memory usage: 640.38 MB============================================================Timing: incl. excl.============================================================Initialization: 96.484 61.421 3.0% || Hamiltonian: 1.794 0.001 0.0% | Atomic: 0.550 0.074 0.0% | XC Correction: 0.476 0.476 0.0% | Communicate energies: 0.004 0.004 0.0% | Hartree integrate/restrict: 0.010 0.010 0.0% | Initialize Hamiltonian: 0.034 0.034 0.0% | Poisson: 0.948 0.948 0.0% | XC 3D grid: 0.244 0.244 0.0% | vbar: 0.002 0.002 0.0% | LCAO initialization: 33.270 1.120 0.1% | LCAO eigensolver: 5.206 0.009 0.0% | Atomic Hamiltonian: 0.006 0.006 0.0% | Blacs Orbital Layouts: 2.729 0.001 0.0% | General diagonalize: 2.710 2.710 0.1% | Redistribute coefs: 0.012 0.012 0.0% | Send coefs to domains: 0.005 0.005 0.0% | Calculate projections: 0.003 0.003 0.0% | Distribute overlap matrix: 1.367 0.128 0.0% | Distribute overlap matrix: 1.239 1.239 0.1% | Potential matrix: 1.091 1.091 0.1% | LCAO to grid: 6.576 6.576 0.3% | Set positions (LCAO WFS): 20.368 0.140 0.0% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.019 0.019 0.0% | Distribute overlap matrix: 0.081 0.081 0.0% | TCI: Calculate S, T, P: 20.127 20.127 1.0% |SCF-cycle: 1979.779 3.328 0.2% | Density: 15.052 0.024 0.0% | Atomic density matrices: 2.900 2.900 0.1% | Mix: 8.065 8.065 0.4% | Multipole moments: 0.215 0.215 0.0% | Pseudo density: 3.848 3.848 0.2% | Hamiltonian: 110.961 0.054 0.0% | Atomic: 54.112 7.264 0.3% | XC Correction: 46.848 46.848 2.3% || Communicate energies: 0.482 0.482 0.0% | Hartree integrate/restrict: 1.061 1.061 0.1% | Poisson: 31.135 31.135 1.5% || XC 3D grid: 23.943 23.943 1.2% | vbar: 0.175 0.175 0.0% | Orthonormalize: 335.695 220.545 10.6% |---| Blacs Band Layouts: 7.525 0.008 0.0% | Inverse Cholesky: 7.517 7.517 0.4% | calc_matrix: 50.586 50.586 2.4% || rotate_psi: 57.038 57.038 2.7% || RMM-DIIS: 1275.212 1066.980 51.4% |--------------------| precondition: 208.232 208.232 10.0% |---| Subspace diag: 239.531 0.052 0.0% | Blacs Band Layouts: 98.453 0.020 0.0% | Diagonalize: 98.412 98.412 4.7% |-| Distribute results: 0.021 0.021 0.0% | calc_matrix: 84.474 84.474 4.1% |-| rotate_psi: 56.552 56.552 2.7% ||Other: 0.119 0.119 0.0% |============================================================Total: 2076.383 100.0%============================================================date: Tue Aug 31 16:51:22 2010