___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.6 |___|_| User: ???@ion-10 Date: Thu Jul 30 13:12:58 2009 Arch: BGP Pid: 100 Dir: /home/naromero/gpaw/gpaw ase: /home/naromero/ase/ase version: 3.2.0 numpy: /home/dulak/numpy-1.0.4-1/bgsys/drivers/ppcfloor/gnu-linux/lib/python2.5/site-packages/numpy units: Angstrom and eV Extra parameters: {'usenewlfc': 1} Positions: 0 Pt -0.0099 0.0153 15.8654 1 Pt 2.8531 -0.0300 15.7981 2 Pt 5.7020 0.0207 15.7966 3 Pt 1.4417 2.4771 15.8674 4 Pt 4.3033 2.4481 15.8369 5 Pt 7.0939 2.4444 15.7991 6 Pt 1.4213 0.8206 13.4923 7 Pt 4.2639 0.8206 13.4923 8 Pt 7.1064 0.8206 13.4923 9 Pt 2.8426 3.2823 13.4923 10 Pt 5.6851 3.2823 13.4923 11 Pt 8.5277 3.2823 13.4923 12 Pt 2.8426 1.6412 11.1714 13 Pt 5.6851 1.6412 11.1714 14 Pt 8.5277 1.6412 11.1714 15 Pt 4.2639 4.1029 11.1714 16 Pt 7.1064 4.1029 11.1714 17 Pt 9.9490 4.1029 11.1714 18 Pt 0.0316 4.8815 15.7770 19 Pt 2.8599 4.8742 15.7693 20 Pt 5.7328 4.8942 15.9434 21 Pt 1.3949 7.3606 15.9638 22 Pt 4.2853 7.3871 15.9368 23 Pt 7.1264 7.4272 15.7474 24 Pt 1.4213 5.7441 13.4923 25 Pt 4.2639 5.7441 13.4923 26 Pt 7.1064 5.7441 13.4923 27 Pt 2.8426 8.2058 13.4923 28 Pt 5.6851 8.2058 13.4923 29 Pt 8.5277 8.2058 13.4923 30 Pt 2.8426 6.5646 11.1714 31 Pt 5.6851 6.5646 11.1714 32 Pt 8.5277 6.5646 11.1714 33 Pt 4.2639 9.0264 11.1714 34 Pt 7.1064 9.0264 11.1714 35 Pt 9.9490 9.0264 11.1714 36 Pt 4.2639 2.4617 8.8504 37 Pt 7.1064 2.4617 8.8504 38 Pt 9.9490 2.4617 8.8504 39 Pt 5.6851 4.9235 8.8504 40 Pt 8.5277 4.9235 8.8504 41 Pt 11.3703 4.9235 8.8504 42 Pt 4.2639 7.3852 8.8504 43 Pt 7.1064 7.3852 8.8504 44 Pt 9.9490 7.3852 8.8504 45 Pt 5.6851 9.8469 8.8504 46 Pt 8.5277 9.8469 8.8504 47 Pt 11.3703 9.8469 8.8504 48 Pt 5.6851 3.2823 6.5295 49 Pt 8.5277 3.2823 6.5295 50 Pt 11.3703 3.2823 6.5295 51 Pt 7.1064 5.7441 6.5295 52 Pt 9.9490 5.7441 6.5295 53 Pt 12.7916 5.7441 6.5295 54 Pt 5.6851 8.2058 6.5295 55 Pt 8.5277 8.2058 6.5295 56 Pt 11.3703 8.2058 6.5295 57 Pt 7.1064 10.6675 6.5295 58 Pt 9.9490 10.6675 6.5295 59 Pt 12.7916 10.6675 6.5295 60 Pt 7.1064 4.1029 4.2085 61 Pt 9.9490 4.1029 4.2085 62 Pt 12.7916 4.1029 4.2085 63 Pt 8.5277 6.5646 4.2085 64 Pt 11.3703 6.5646 4.2085 65 Pt 14.2128 6.5646 4.2085 66 Pt 7.1064 9.0264 4.2085 67 Pt 9.9490 9.0264 4.2085 68 Pt 12.7916 9.0264 4.2085 69 Pt 8.5277 11.4881 4.2085 70 Pt 11.3703 11.4881 4.2085 71 Pt 14.2128 11.4881 4.2085 .--------------------. /| | / | | / | | / | | / | Pt | * | | | | Pt Pt Pt | | Pt | Pt Pt | | Pt Pt Pt | | Pt Pt Pt | | |Pt Pt Pt | | Pt | Pt Pt Pt | | Pt| Pt Pt | | Pt| Pt Pt | | Pt Pt Pt | |Pt | Pt Pt Pt | | | Pt Pt Pt | | | Pt Pt Pt | PtPt PtPt PtPt | | |PtPt PtPt PtPt | | | Pt Pt Pt | | Pt| Pt Pt | | Pt Pt Pt | | | | |Pt .-Pt-----Pt----------. | / / | / / | / / | / / |/ / *--------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis yes 8.5277 44 0.1938 y-axis yes 9.8469 48 0.2051 z-axis no 20.1723 100 0.2017 Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /home/naromero/gpaw-setups-0.4.2039/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 the RPBE Exchange-Correlation Functional. Spin-Polarized Calculation. Magnetic Moment: 36.000000 Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: fd Eigen Solver: (2 nearest neighbors central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: Jacobi (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -36028073.425487 Total number of nodes used: 32 Parallelization Over k-points and Spin on 4 Processors Using Domain Decomposition: 2 x 2 x 2 Symmetries present: 1 Orthogonal symmetry operations: XYZ 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 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: 400 Bands to Converge: Occupied States Only Number of Valence Electrons: 720 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMom iter: 1 13:22:14 -0.9 -291.33943 3 276 +9.2554 iter: 2 13:26:02 -1.6 -402.03559 4 +9.8746 iter: 3 13:29:50 -2.2 -434.79531 3 +9.8767 iter: 4 13:36:12 -1.9 -1.1 -483.50935 26 219 +1.1789 iter: 5 13:42:31 -2.2 -1.1 -436.00398 19 212 -0.5106 Memory usage: 2.56 GB Timing: ------------------------------------------------------------ Hamiltonian: 572.385 30.4% |==============| Hamiltonian: atomic: 234.746 12.5% |=====| Hamiltonian: atomic: integrate ghat: 1.095 0.1% | Hamiltonian: atomic: xc_correction: 233.583 12.4% |=====| Hamiltonian: xc 3D grid: 17.658 0.9% | LCAO: dsygv/zhegv: 3.969 0.2% | LCAO: potential matrix: 2.148 0.1% | Orthonormalize: 258.341 13.7% |======| Orthonormalize: calc_matrix: 49.027 2.6% || Orthonormalize: inverse_cholesky: 0.554 0.0% | Orthonormalize: rotate_psi: 75.379 4.0% |=| Poisson: 267.493 14.2% |======| RMM-DIIS: 759.854 40.4% |===================| Residuals: 0.000 0.0% | Subspace diag: 164.945 8.8% |===| Subspace diag: calc_matrix: 87.932 4.7% |=| Subspace diag: dsyev/zheev: 14.171 0.8% | Subspace diag: rotate_psi: 62.819 3.3% |=| Wavefunction: lcao: 90.293 4.8% |=| ------------------------------------------------------------ Total: 1880.136 date: Thu Jul 30 13:44:18 2009