___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12429 |___|_| User: askhl@jormungandr Date: Thu Mar 5 00:28:06 2015 Arch: i686 Pid: 28586 gpaw: /home/askhl/src/gpaw/gpaw _gpaw: /home/askhl/src/gpaw/build/bin.linux-i686-2.7/gpaw-python ase: /home/askhl/src/ase/ase (version 3.9.0.3586M) numpy: /home/askhl/install/numpy-1.8.0/lib/python2.7/site-packages/numpy (version 1.8.0) scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.10.1) units: Angstrom and eV cores: 8 Extra parameters: {'fprojectors': True} Memory estimate --------------- Process memory now: 38.08 MiB Calculator 94.05 MiB Density 36.13 MiB Arrays 8.85 MiB Localized functions 25.32 MiB Mixer 1.96 MiB Hamiltonian 14.30 MiB Arrays 5.79 MiB XC 0.00 MiB Poisson 6.63 MiB vbar 1.89 MiB Wavefunctions 43.61 MiB C [qnM] 22.26 MiB S, T [2 x qmm] 9.82 MiB P [aqMi] 0.70 MiB TCI 0.00 MiB BasisFunctions 10.84 MiB Eigensolver 0.00 MiB Positions: 0 Au 11.3624 11.3624 11.3624 1 Au 8.3289 16.2706 11.3624 2 Au 8.9082 12.8791 7.3915 3 Au 18.7247 11.3624 12.8791 4 Au 11.3624 9.8456 4.0000 5 Au 8.9082 8.3289 4.9374 6 Au 5.8748 6.4541 9.8456 7 Au 14.3958 17.7874 8.9082 8 Au 13.8165 11.3624 9.8456 9 Au 11.3624 16.2706 11.3624 10 Au 15.3332 13.8165 9.8456 11 Au 18.7247 11.3624 15.9126 12 Au 11.3624 12.8791 4.0000 13 Au 6.4541 12.8791 5.8748 14 Au 4.9374 8.9082 8.3289 15 Au 9.8456 5.8748 6.4541 16 Au 13.8165 11.3624 12.8791 17 Au 14.3958 16.2706 11.3624 18 Au 15.3332 13.8165 12.8791 19 Au 4.0000 11.3624 6.8122 20 Au 11.3624 15.9126 4.0000 21 Au 8.9082 11.3624 4.9374 22 Au 5.8748 6.4541 12.8791 23 Au 8.3289 4.9374 8.9082 24 Au 8.9082 11.3624 9.8456 25 Au 8.3289 6.4541 11.3624 26 Au 7.3915 13.8165 9.8456 27 Au 4.0000 11.3624 9.8456 28 Au 16.2706 9.8456 16.8500 29 Au 8.9082 14.3958 4.9374 30 Au 4.9374 8.9082 11.3624 31 Au 12.8791 5.8748 6.4541 32 Au 8.9082 11.3624 12.8791 33 Au 11.3624 6.4541 11.3624 34 Au 7.3915 13.8165 12.8791 35 Au 4.0000 11.3624 12.8791 36 Au 13.8165 8.3289 17.7874 37 Au 16.8500 16.2706 9.8456 38 Au 4.9374 8.9082 14.3958 39 Au 11.3624 4.9374 8.9082 40 Au 9.8456 13.8165 11.3624 41 Au 14.3958 6.4541 11.3624 42 Au 15.3332 8.9082 9.8456 43 Au 4.0000 11.3624 15.9126 44 Au 16.2706 12.8791 16.8500 45 Au 17.7874 13.8165 8.3289 46 Au 9.8456 16.8500 16.2706 47 Au 14.3958 4.9374 8.9082 48 Au 12.8791 13.8165 11.3624 49 Au 11.3624 8.3289 16.2706 50 Au 15.3332 8.9082 12.8791 51 Au 6.8122 18.7247 11.3624 52 Au 13.8165 11.3624 17.7874 53 Au 16.8500 16.2706 12.8791 54 Au 8.3289 17.7874 13.8165 55 Au 15.3332 7.3915 15.3332 56 Au 9.8456 8.9082 11.3624 57 Au 11.3624 11.3624 16.2706 58 Au 7.3915 8.9082 9.8456 59 Au 9.8456 18.7247 11.3624 60 Au 13.8165 14.3958 17.7874 61 Au 17.7874 13.8165 11.3624 62 Au 12.8791 16.8500 16.2706 63 Au 15.3332 15.3332 15.3332 64 Au 12.8791 8.9082 11.3624 65 Au 11.3624 14.3958 16.2706 66 Au 7.3915 8.9082 12.8791 67 Au 12.8791 18.7247 11.3624 68 Au 16.2706 9.8456 5.8748 69 Au 17.7874 13.8165 14.3958 70 Au 11.3624 17.7874 13.8165 71 Au 15.3332 7.3915 7.3915 72 Au 11.3624 9.8456 13.8165 73 Au 11.3624 8.3289 6.4541 74 Au 9.8456 15.3332 13.8165 75 Au 15.9126 18.7247 11.3624 76 Au 13.8165 8.3289 4.9374 77 Au 5.8748 16.2706 9.8456 78 Au 14.3958 17.7874 13.8165 79 Au 15.3332 15.3332 7.3915 80 Au 11.3624 12.8791 13.8165 81 Au 11.3624 11.3624 6.4541 82 Au 12.8791 15.3332 13.8165 83 Au 6.8122 4.0000 11.3624 84 Au 16.2706 12.8791 5.8748 85 Au 4.9374 13.8165 8.3289 86 Au 9.8456 5.8748 16.2706 87 Au 7.3915 7.3915 15.3332 88 Au 11.3624 9.8456 8.9082 89 Au 11.3624 14.3958 6.4541 90 Au 9.8456 7.3915 13.8165 91 Au 9.8456 4.0000 11.3624 92 Au 13.8165 11.3624 4.9374 93 Au 5.8748 16.2706 12.8791 94 Au 8.3289 4.9374 13.8165 95 Au 7.3915 15.3332 15.3332 96 Au 11.3624 12.8791 8.9082 97 Au 13.8165 9.8456 15.3332 98 Au 12.8791 7.3915 13.8165 99 Au 12.8791 4.0000 11.3624 100 Au 13.8165 14.3958 4.9374 101 Au 4.9374 13.8165 11.3624 102 Au 12.8791 5.8748 16.2706 103 Au 7.3915 7.3915 7.3915 104 Au 16.2706 11.3624 8.3289 105 Au 13.8165 12.8791 15.3332 106 Au 9.8456 15.3332 8.9082 107 Au 15.9126 4.0000 11.3624 108 Au 6.4541 9.8456 16.8500 109 Au 4.9374 13.8165 14.3958 110 Au 11.3624 4.9374 13.8165 111 Au 7.3915 15.3332 7.3915 112 Au 16.2706 11.3624 11.3624 113 Au 13.8165 9.8456 7.3915 114 Au 12.8791 15.3332 8.9082 115 Au 11.3624 6.8122 18.7247 116 Au 8.9082 8.3289 17.7874 117 Au 16.8500 6.4541 9.8456 118 Au 14.3958 4.9374 13.8165 119 Au 16.2706 11.3624 14.3958 120 Au 13.8165 12.8791 7.3915 121 Au 9.8456 7.3915 8.9082 122 Au 11.3624 9.8456 18.7247 123 Au 6.4541 12.8791 16.8500 124 Au 17.7874 8.9082 8.3289 125 Au 9.8456 16.8500 6.4541 126 Au 6.4541 11.3624 8.3289 127 Au 8.9082 9.8456 15.3332 128 Au 12.8791 7.3915 8.9082 129 Au 11.3624 12.8791 18.7247 130 Au 8.9082 11.3624 17.7874 131 Au 16.8500 6.4541 12.8791 132 Au 8.3289 17.7874 8.9082 133 Au 6.4541 11.3624 11.3624 134 Au 8.9082 12.8791 15.3332 135 Au 18.7247 11.3624 6.8122 136 Au 11.3624 15.9126 18.7247 137 Au 8.9082 14.3958 17.7874 138 Au 17.7874 8.9082 11.3624 139 Au 12.8791 16.8500 6.4541 140 Au 6.4541 11.3624 14.3958 141 Au 8.9082 9.8456 7.3915 142 Au 18.7247 11.3624 9.8456 143 Au 11.3624 6.8122 4.0000 144 Au 6.4541 9.8456 5.8748 145 Au 17.7874 8.9082 14.3958 146 Au 11.3624 17.7874 8.9082 .-------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | Au | / | | / | Au Au Au | / | Au Au | / | Au Au Au Au Au Au | * | Au Au Au AAu | | | Au Au Au AuAu Au Au Au Au Au | | | Au Au Au AuAu AuAu AAu | | | Au Au Au Au Au Au | | | AAu Au Au Au AAu | | | AAu AuAu Au AAu AAAu Au AAu | | | Au AuAu Au Au Au Au | | | AAu Au Au Au AAu | | | Au Au Au Au AuAu Au | | | AAu Au AAAu AAu Au AuAu AAu | | | AAu Au Au Au AAu | | | Au Au Au Au Au Au | | | AAu AuAu AuAu Au Au Au | | | Au Au Au Au Au AuAu Au Au Au | | .--------AAu-----Au------Au-Au--------------------------. | / Au Au Au Au Au Au / | / Au Au / | / Au Au Au / | / / | / Au / | / / | / / | / / | / / | / / | / / | / / |/ / *-------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 22.724743 0.000000 0.000000 72 0.3156 2. axis: no 0.000000 22.724743 0.000000 72 0.3156 3. axis: no 0.000000 0.000000 22.724743 72 0.3156 Au-setup: name : Gold id : a44207148b704df7bec07bf25e8feca8 Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/Au.LDA.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1.00) -6.048 1.323 6p(0.00) -0.888 1.323 5d(10.00) -7.129 1.323 *s 21.163 1.323 *p 26.323 1.323 *d 20.082 1.323 LCAO basis set for Au: Name: dzp Basis set was loaded from file /home/askhl/install/gpaw-setups-0.9.11271/Au.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.5938 Bohr: 6s-sz confined orbital l=2, rc=5.9219 Bohr: 5d-sz confined orbital l=0, rc=4.9844 Bohr: 6s-dz split-valence wave l=2, rc=3.5156 Bohr: 5d-dz split-valence wave l=1, rc=8.5938 Bohr: p-type Gaussian polarization Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: BLACS 4 x 2 grid with 64 x 64 blocksize Atomic Hamiltonian: block-sparse by atoms Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 144*144*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 9 x 9 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -75898122.084742 Total number of cores used: 8 Domain Decomposition: 2 x 2 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 147 Number of Atomic Orbitals: 2205 Number of Bands in Calculation: 1323 Bands to Converge: Occupied States Only Number of Valence Electrons: 1617 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:28:25 -528.260951 5 9 iter: 2 00:28:35 -1.25 -489.613511 217 7 iter: 3 00:28:46 -1.50 -550.176110 255 8 iter: 4 00:28:56 -1.33 -527.858559 232 8 iter: 5 00:29:05 -1.62 -511.563128 24 5 iter: 6 00:29:17 -1.66 -486.198204 54 6 iter: 7 00:29:28 -1.89 -466.499460 66 7 iter: 8 00:29:38 -2.02 -463.214194 39 6 iter: 9 00:29:47 -2.29 -464.234648 14 5 iter: 10 00:29:57 -2.20 -463.415284 9 5 iter: 11 00:30:06 -2.37 -464.365332 49 6 iter: 12 00:30:17 -2.31 -462.798596 40 6 iter: 13 00:30:26 -2.57 -463.121318 8 4 iter: 14 00:30:35 -2.48 -462.557491 4 4 iter: 15 00:30:45 -2.81 -462.549391 4 4 iter: 16 00:30:55 -3.00 -462.677006 14 5 iter: 17 00:31:04 -2.83 -462.528210 11 4 iter: 18 00:31:14 -3.18 -462.522765 4 3 iter: 19 00:31:24 -3.25 -462.506284 3 3 iter: 20 00:31:33 -3.76 -462.511225 5 3 iter: 21 00:31:43 -3.74 -462.502190 5 3 iter: 22 00:31:52 -3.96 -462.508066 4 3 iter: 23 00:32:01 -3.80 -462.503946 3 2 iter: 24 00:32:09 -4.19 -462.505150 3 3 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -75898122.084742) ------------------------- Kinetic: -1673.101512 Potential: +1461.174938 External: +0.000000 XC: -281.413442 Entropy (-ST): -0.032504 Local: +30.851118 ------------------------- Free Energy: -462.521401 Zero Kelvin: -462.505150 Fermi Level: -4.80887 Band Eigenvalues Occupancy 0 -13.75195 2.00000 1 -13.09264 2.00000 2 -13.09264 2.00000 3 -13.09147 2.00000 4 -12.42873 2.00000 5 -12.42873 2.00000 6 -12.42777 2.00000 7 -12.42777 2.00000 8 -12.42758 2.00000 9 -12.32914 2.00000 10 -11.86768 2.00000 11 -11.86678 2.00000 12 -11.86678 2.00000 13 -11.67918 2.00000 14 -11.67850 2.00000 15 -11.67850 2.00000 16 -11.67801 2.00000 17 -11.48318 2.00000 18 -11.46632 2.00000 19 -11.46632 2.00000 20 -11.46556 2.00000 21 -11.44716 2.00000 22 -11.44716 2.00000 23 -11.44685 2.00000 24 -11.44685 2.00000 25 -11.44668 2.00000 26 -11.15794 2.00000 27 -11.15794 2.00000 28 -11.15683 2.00000 29 -11.11680 2.00000 30 -11.11680 2.00000 31 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1313 13.22320 0.00000 1314 13.22320 0.00000 1315 13.32995 0.00000 1316 13.33143 0.00000 1317 13.33143 0.00000 1318 13.33148 0.00000 1319 13.63345 0.00000 1320 13.66807 0.00000 1321 13.66807 0.00000 1322 13.66943 0.00000 Dipole Moment: [ 0.0128965 0.0128965 0.0128965] Memory usage: 224.95 MiB ========================================================== Timing: incl. excl. ========================================================== Initialization: 12.959 6.309 2.6% || Basic WFS set positions: 0.011 0.011 0.0% | Basis functions set positions: 0.176 0.176 0.1% | Distribute overlap matrix: 0.090 0.090 0.0% | LCAO WFS Initialize: 2.508 0.068 0.0% | Hamiltonian: 2.439 0.017 0.0% | Atomic: 0.738 0.046 0.0% | XC Correction: 0.693 0.693 0.3% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.019 0.019 0.0% | Initialize Hamiltonian: 0.003 0.003 0.0% | Poisson: 1.556 1.556 0.6% | XC 3D grid: 0.101 0.101 0.0% | vbar: 0.004 0.004 0.0% | TCI: Calculate S, T, P: 3.671 3.671 1.5% || TCI: Evaluate splines: 0.195 0.195 0.1% | SCF-cycle: 230.152 9.330 3.8% |-| Density: 37.881 0.001 0.0% | Atomic density matrices: 0.300 0.300 0.1% | Mix: 1.177 1.177 0.5% | Multipole moments: 2.306 2.306 0.9% | Normalize: 0.014 0.014 0.0% | Pseudo density: 34.083 0.068 0.0% | Calculate density matrix: 22.198 22.198 9.1% |---| Construct density: 11.815 11.815 4.9% |-| Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 44.641 0.420 0.2% | Atomic: 18.593 2.561 1.1% | XC Correction: 16.033 16.033 6.6% |--| Communicate energies: 0.008 0.008 0.0% | Hartree integrate/restrict: 0.480 0.480 0.2% | Poisson: 22.444 22.444 9.2% |---| XC 3D grid: 2.631 2.631 1.1% | vbar: 0.066 0.066 0.0% | LCAO eigensolver: 138.300 1.819 0.7% | Blacs Orbital Layouts: 94.786 0.018 0.0% | General diagonalize: 93.831 93.831 38.6% |--------------| Redistribute coefs: 0.429 0.429 0.2% | Send coefs to domains: 0.508 0.508 0.2% | Calculate projections: 5.129 5.129 2.1% || Distribute overlap matrix: 4.003 3.017 1.2% | Distribute overlap matrix: 0.986 0.986 0.4% | DistributedAtomicHamiltonian: 24.198 24.198 10.0% |---| Potential matrix: 8.364 8.364 3.4% || Other: 0.025 0.025 0.0% | ========================================================== Total: 243.136 100.0% ========================================================== date: Thu Mar 5 00:32:09 2015