___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12224M |___|_| User: askhl@c108.dcsc.fysik.dtu.dk Date: Tue Nov 18 01:18:05 2014 Arch: x86_64 Pid: 18494 gpaw: /home/niflheim/askhl/src/gpaw/gpaw _gpaw: /home/niflheim/askhl/src/gpaw/build/bin.linux-x86_64-dl160g6-2.6/gpaw-python ase: /home/niflheim/askhl/src/ase/ase (version 3.9.0) numpy: /home/opt/el6/dl160g6/numpy-1.7.1-dl160g6-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/dl160g6/scipy-0.12.0-dl160g6-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 8 Extra parameters: {'fprojectors': True} Memory estimate --------------- Process memory now: 99.38 MiB Calculator 11.97 MiB Density 5.60 MiB Arrays 3.00 MiB Localized functions 1.51 MiB Mixer 1.09 MiB Hamiltonian 4.33 MiB Arrays 1.96 MiB XC 0.00 MiB Poisson 2.25 MiB vbar 0.11 MiB Wavefunctions 2.04 MiB C [qnM] 0.23 MiB S, T [2 x qmm] 1.16 MiB P [aqMi] 0.01 MiB TCI 0.00 MiB BasisFunctions 0.65 MiB Eigensolver 0.00 MiB Positions: 0 Au 10.2754 9.7787 6.3791 1 Au 9.4706 8.9420 11.2163 2 Au 7.7970 11.2757 6.0637 3 Au 9.9475 12.4354 7.3257 4 Au 8.6263 10.0781 8.6018 5 Au 7.3774 7.7487 9.8985 6 Au 6.1784 11.5912 8.3574 7 Au 7.0405 10.4317 10.8661 8 Au 10.4340 14.2202 9.2764 9 Au 8.2329 12.7651 9.7740 10 Au 6.9518 5.9398 7.9600 11 Au 11.1016 8.6398 8.9389 12 Au 9.1366 7.4121 7.4384 .-----------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | | Au | | | Au Au | | | | | | AAu | | | Au Au | | | | | | Au Au | | | Au Au | | .-----------------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *-----------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 17.280000 0.000000 0.000000 48 0.3600 2. axis: no 0.000000 20.160000 0.000000 56 0.3600 3. axis: no 0.000000 0.000000 17.280000 48 0.3600 Au-setup: name : Gold id : c67964de3f6ab5ac59ab7a948d85b99c Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/src/setups-gpaw/gpaw-setups-0.9.9672/Au.GLLBSC.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -8.451 1.323 6p(0) -2.319 1.323 5d(10) -9.981 1.323 *s 18.761 1.323 *p 24.893 1.323 *d 17.230 1.323 LCAO basis set for Au: Name: dzp Basis set was loaded from file /home/camp/askhl/src/setups-gpaw/gpaw-setups-0.9.9672/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 GLLBSC Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: LCAO Diagonalizer: Serial LAPACK Atomic Hamiltonian: dense with blas Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 96*112*96 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 6 x 7 x 6 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 1.000000e-07 Max iterations: 1000 Reference Energy: -6713967.021395 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: 0.1 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 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: 13 Number of Atomic Orbitals: 195 Number of Bands in Calculation: 78 Bands to Converge: Occupied States Only Number of Valence Electrons: 143 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:18:08 -24.126129 0 6 iter: 2 01:18:09 -1.38 -21.841377 98 3 iter: 3 01:18:10 -1.74 -21.744472 7 3 iter: 4 01:18:11 -1.84 -21.643191 6 3 iter: 5 01:18:12 -2.21 -21.613033 4 3 iter: 6 01:18:13 -2.47 -21.532309 4 2 iter: 7 01:18:14 -2.61 -21.387651 6 3 iter: 8 01:18:15 -3.02 -21.387320 4 2 iter: 9 01:18:16 -3.20 -21.364991 3 1 iter: 10 01:18:17 -3.51 -21.368364 3 1 iter: 11 01:18:17 -3.42 -21.396509 2 1 iter: 12 01:18:18 -3.81 -21.390367 2 1 iter: 13 01:18:19 -3.77 -21.388901 2 1 iter: 14 01:18:20 -3.97 -21.386495 2 1 iter: 15 01:18:21 -4.11 -21.383901 2 1 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6713967.021395) ------------------------- Kinetic: +167.926211 Potential: -165.906796 External: +0.000000 XC: -28.651661 Entropy (-ST): -0.013863 Local: +5.255277 ------------------------- Free Energy: -21.390832 Zero Kelvin: -21.383901 Fermi Level: -6.30013 Band Eigenvalues Occupancy 0 -12.77514 2.00000 1 -12.00106 2.00000 2 -11.58382 2.00000 3 -11.56474 2.00000 4 -11.54850 2.00000 5 -11.49423 2.00000 6 -11.17342 2.00000 7 -11.13216 2.00000 8 -10.94765 2.00000 9 -10.86885 2.00000 10 -10.77308 2.00000 11 -10.67486 2.00000 12 -10.64106 2.00000 13 -10.51613 2.00000 14 -10.50787 2.00000 15 -10.46984 2.00000 16 -10.44503 2.00000 17 -10.33969 2.00000 18 -10.30066 2.00000 19 -10.25893 2.00000 20 -10.25051 2.00000 21 -10.23510 2.00000 22 -10.12742 2.00000 23 -9.98057 2.00000 24 -9.93931 2.00000 25 -9.87384 2.00000 26 -9.83464 2.00000 27 -9.82147 2.00000 28 -9.73479 2.00000 29 -9.67890 2.00000 30 -9.59756 2.00000 31 -9.54979 2.00000 32 -9.52944 2.00000 33 -9.50282 2.00000 34 -9.45474 2.00000 35 -9.44686 2.00000 36 -9.31830 2.00000 37 -9.27310 2.00000 38 -9.25012 2.00000 39 -9.24086 2.00000 40 -9.23392 2.00000 41 -9.11844 2.00000 42 -9.10766 2.00000 43 -9.05704 2.00000 44 -9.03185 2.00000 45 -8.89918 2.00000 46 -8.86534 2.00000 47 -8.85701 2.00000 48 -8.84681 2.00000 49 -8.78655 2.00000 50 -8.76865 2.00000 51 -8.76221 2.00000 52 -8.73993 2.00000 53 -8.72744 2.00000 54 -8.64387 2.00000 55 -8.64189 2.00000 56 -8.62584 2.00000 57 -8.59268 2.00000 58 -8.56214 2.00000 59 -8.55224 2.00000 60 -8.50406 2.00000 61 -8.45027 2.00000 62 -8.36496 2.00000 63 -8.31692 2.00000 64 -8.29109 2.00000 65 -8.24367 2.00000 66 -8.18251 2.00000 67 -8.06552 2.00000 68 -7.86242 2.00000 69 -7.83090 2.00000 70 -6.87646 2.00000 71 -6.30013 1.00000 72 -5.56956 0.00000 73 -5.39989 0.00000 74 -5.29900 0.00000 75 -4.74188 0.00000 76 -4.61300 0.00000 77 -4.41861 0.00000 Dipole Moment: [-0.01104431 0.00970142 0.01161188] Applying absorbtion kick Magnitude: 0.00017321 Direction: 0.5774 0.5774 0.5774 About to do 1500 propagation steps.