rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.2.6974 |___|_| User: naromero@f82Date: Mon Oct 25 23:59:10 2010Arch: x86_64Pid: 10285Dir: /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 129.43 MiB Initial overhead 54.53 MiB Density 15.12 MiB Arrays 0.97 MiB Localized functions 12.54 MiB Mixer 0.22 MiB Interpolator 1.38 MiB Hamiltonian 5.44 MiB Arrays 0.64 MiB Restrictor 0.85 MiB XC 3D grid 0.30 MiB Poisson 2.72 MiB vbar 0.93 MiB Wavefunctions 54.34 MiB Arrays psit_nG 24.36 MiB Eigensolver 0.19 MiB Projectors 2.10 MiB Overlap op 27.59 MiB Kinetic operator 0.09 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 0x13e88cf8> (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: 64Domain Decomposition: 4 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: 650Bands to Converge: Occupied States OnlyNumber of Valence Electrons: 1188 log10-error: Total Iterations: Time WFS Density Energy Fermi Poissoniter: 1 23:59:33 -0.7 -455.78874 6 13 iter: 2 23:59:44 -1.8 -489.49092 7 iter: 3 23:59:55 -2.5 -496.16379 4 iter: 4 00:00:06 -2.3 -1.3 -482.28895 20 7 iter: 5 00:00:17 -1.0 -1.4 -446.83080 29 9 iter: 6 00:00:29 -2.1 -2.1 -459.84719 16 16 iter: 7 00:00:40 -3.1 -2.3 -460.84403 6 19 iter: 8 00:00:51 -3.8 -2.8 -461.10603 3 20 iter: 9 00:01:03 -4.3 -2.9 -461.14525 4 18 iter: 10 00:01:14 -4.8 -3.0 -461.16918 3 4 iter: 11 00:01:25 -5.0 -3.0 -461.17572 3 5 iter: 12 00:01:37 -5.1 -3.1 -461.17273 4 8 iter: 13 00:01:48 -5.8 -3.5 -461.17448 3 8 iter: 14 00:01:59 -6.0 -3.6 -461.17572 3 5 iter: 15 00:02:10 -6.3 -3.5 -461.17645 3 5 iter: 16 00:02:21 -6.2 -3.5 -461.17633 3 5 iter: 17 00:02:33 -7.0 -3.6 -461.17640 3 4 iter: 18 00:02:44 -7.1 -3.6 -461.17660 3 4 iter: 19 00:02:55 -6.5 -3.6 -461.17663 4 5 iter: 20 00:03:06 -7.2 -4.0 -461.17658 3 5 iter: 21 00:03:18 -7.6 -4.2 -461.17599 3 3 iter: 22 00:03:29 -7.8 -4.2 -461.17579 3 3 iter: 23 00:03:40 -8.0 -4.3 -461.17566 3 3 iter: 24 00:03:51 -7.8 -4.4 -461.17625 3 4 iter: 25 00:04:02 -8.3 -4.8 -461.17618 2 3 iter: 26 00:04:13 -8.6 -4.8 -461.17602 2 3 iter: 27 00:04:25 -9.0 -4.8 -461.17640 2 2 iter: 28 00:04:36 -9.0 -4.9 -461.17677 2 2 iter: 29 00:04:47 -8.8 -4.9 -461.17735 2 2 iter: 30 00:04:58 -8.7 -5.1 -461.17727 3 2 iter: 31 00:05:09 -8.7 -5.2 -461.17642 2 3 iter: 32 00:05:21 -9.4 -5.1 -461.17694 2 2 ------------------------------------Converged After 32 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -55761885.61328)-------------------------Kinetic: -705.61982Potential: +582.68552External: +0.00000XC: -357.15023Entropy (-ST): -0.18085Local: +18.99802-------------------------Free Energy: -461.26736Zero Kelvin: -461.17694Fermi Level: 9.59820 Band Eigenvalues Occupancy 0 -0.31291 2.00000 1 0.92222 2.00000 2 0.92222 2.00000 3 0.92225 2.00000 4 0.92225 2.00000 5 0.92225 2.00000 6 0.92228 2.00000 7 1.93745 2.00000 8 1.93745 2.00000 9 1.93748 2.00000 10 1.93748 2.00000 11 1.93748 2.00000 12 1.93749 2.00000 13 1.93749 2.00000 14 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8.07010 2.00000 569 8.07010 2.00000 570 8.07010 2.00000 571 8.07010 2.00000 572 8.07012 2.00000 573 9.57868 1.75128 574 9.57868 1.75128 575 9.57870 1.75087 576 9.57871 1.75061 577 9.57871 1.75061 578 9.57871 1.75061 579 9.57874 1.75013 580 9.57874 1.75013 581 9.57874 1.75013 582 9.57874 1.74997 583 9.57874 1.74997 584 9.57874 1.74997 585 9.57875 1.74987 586 9.57875 1.74987 587 9.57875 1.74987 588 9.57875 1.74979 589 9.57875 1.74979 590 9.57875 1.74979 591 9.57877 1.74940 592 9.57877 1.74940 593 9.57877 1.74940 594 9.57877 1.74935 595 9.57879 1.74897 596 9.57879 1.74897 597 10.31229 0.00000 598 10.31229 0.00000 599 10.31230 0.00000 600 10.31231 0.00000 601 10.31231 0.00000 602 10.31231 0.00000 603 10.31232 0.00000 604 10.31232 0.00000 605 10.31232 0.00000 606 10.31234 0.00000 607 10.31234 0.00000 608 10.31234 0.00000 609 10.31238 0.00000 610 10.31238 0.00000 611 10.31239 0.00000 612 10.31239 0.00000 613 10.31239 0.00000 614 10.31239 0.00000 615 10.31241 0.00000 616 10.31241 0.00000 617 10.31241 0.00000 618 10.31244 0.00000 619 10.31244 0.00000 620 10.31244 0.00000 621 10.61721 0.00000 622 10.61721 0.00000 623 10.61721 0.00000 624 12.12555 0.00000 625 12.12555 0.00000 626 12.12555 0.00000 627 12.12562 0.00000 628 12.12562 0.00000 629 12.12562 0.00000 630 12.12564 0.00000 631 12.12566 0.00000 632 12.12566 0.00000 633 12.12567 0.00000 634 12.12567 0.00000 635 12.12567 0.00000 636 13.81366 0.00000 637 13.81366 0.00000 638 13.83900 0.00000 639 13.83900 0.00000 640 13.83900 0.00000 641 13.83905 0.00000 642 13.83905 0.00000 643 13.83905 0.00000 644 13.83908 0.00000 645 13.83908 0.00000 646 13.83908 0.00000 647 13.83915 0.00000 648 13.83915 0.00000 649 13.83915 0.00000Total Charge: -0.000000 electronsDipole Moment: [-54.93580851 -54.93580851 -54.93580851]Memory usage: 155.41 MB============================================================Timing: incl. excl.============================================================Initialization: 9.360 1.215 0.3% | Hamiltonian: 0.343 0.000 0.0% | Atomic: 0.138 0.011 0.0% | XC Correction: 0.127 0.127 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.002 0.002 0.0% | Initialize Hamiltonian: 0.002 0.002 0.0% | Poisson: 0.189 0.189 0.1% | XC 3D grid: 0.012 0.012 0.0% | vbar: 0.000 0.000 0.0% | LCAO initialization: 7.802 0.103 0.0% | LCAO eigensolver: 2.668 0.006 0.0% | Atomic Hamiltonian: 0.020 0.020 0.0% | Calculate projections: 0.018 0.018 0.0% | Distribute overlap matrix: 0.039 0.039 0.0% | Orbital Layouts: 2.207 2.207 0.6% | Potential matrix: 0.378 0.378 0.1% | LCAO to grid: 3.511 3.511 0.9% | Set positions (LCAO WFS): 1.520 0.112 0.0% | Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.001 0.001 0.0% | TCI: Calculate S, T, P: 1.408 1.408 0.4% |SCF-cycle: 361.151 0.055 0.0% | Density: 0.911 0.001 0.0% | Atomic density matrices: 0.203 0.203 0.1% | Mix: 0.366 0.366 0.1% | Multipole moments: 0.015 0.015 0.0% | Pseudo density: 0.327 0.327 0.1% | Hamiltonian: 6.887 0.002 0.0% | Atomic: 3.970 0.296 0.1% | XC Correction: 3.674 3.674 1.0% | Communicate energies: 0.019 0.019 0.0% | Hartree integrate/restrict: 0.059 0.059 0.0% | Poisson: 2.527 2.527 0.7% | XC 3D grid: 0.302 0.302 0.1% | vbar: 0.009 0.009 0.0% | Orthonormalize: 61.713 35.452 9.6% |---| Band Layouts: 1.124 0.001 0.0% | Distribute results: 0.253 0.253 0.1% | Inverse Cholesky: 0.871 0.871 0.2% | calc_matrix: 9.650 9.650 2.6% || rotate_psi: 15.487 15.487 4.2% |-| RMM-DIIS: 239.351 201.589 54.4% |---------------------| precondition: 37.762 37.762 10.2% |---| Subspace diag: 52.233 0.003 0.0% | Band Layouts: 14.900 0.001 0.0% | Diagonalize: 14.633 14.633 3.9% |-| Distribute results: 0.266 0.266 0.1% | calc_matrix: 22.304 22.304 6.0% |-| rotate_psi: 15.026 15.026 4.1% |-|Other: 0.062 0.062 0.0% |============================================================Total: 370.573 100.0%============================================================date: Tue Oct 26 00:05:21 2010