___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12451M |___|_| User: askhl@c017.dcsc.fysik.dtu.dk Date: Sun Mar 1 01:21:56 2015 Arch: x86_64 Pid: 21751 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: 46.47 MiB Calculator 29.18 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 21.64 MiB Arrays psit_nG 11.70 MiB Eigensolver 0.35 MiB Projections 0.15 MiB Projectors 7.89 MiB Overlap op 0.23 MiB PW-descriptor 1.32 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.925000 1.925000 24 0.0926 2. axis: yes 1.925000 0.000000 1.925000 24 0.0926 3. axis: yes 1.925000 1.925000 0.000000 24 0.0926 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1334, 1367 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:22:03 +5.16 -1.143892 2 iter: 2 01:22:05 +0.28 -1.210163 2 iter: 3 01:22:06 +0.59 -1.228148 2 iter: 4 01:22:08 -0.19 -1.47 -1.216562 2 iter: 5 01:22:10 +1.28 -1.50 -1.210351 5 iter: 6 01:22:12 -1.12 -1.89 -1.212219 2 iter: 7 01:22:14 -1.48 -1.90 -1.190123 2 iter: 8 01:22:16 +0.26 -1.75 -1.160311 2 iter: 9 01:22:19 +0.18 -2.39 -1.162245 3 iter: 10 01:22:21 -2.16 -2.36 -1.162901 2 iter: 11 01:22:23 -0.25 -2.38 -1.156430 2 iter: 12 01:22:25 -2.28 -2.64 -1.156826 2 iter: 13 01:22:27 -2.12 -2.64 -1.156478 2 iter: 14 01:22:29 -3.22 -2.91 -1.156474 2 iter: 15 01:22:31 -2.28 -3.12 -1.156432 2 iter: 16 01:22:33 -2.64 -3.41 -1.156500 2 iter: 17 01:22:35 -2.17 -3.53 -1.156446 2 iter: 18 01:22:37 -3.80 -3.91 -1.156445 2 iter: 19 01:22:39 -4.40 -4.89 -1.156446 1 iter: 20 01:22:41 -4.12 -4.73 -1.156446 1 iter: 21 01:22:44 -4.69 -4.83 -1.156446 1 iter: 22 01:22:46 -4.66 -4.79 -1.156447 1 iter: 23 01:22:48 -4.91 -4.83 -1.156447 1 iter: 24 01:22:50 -4.70 -4.79 -1.156447 1 iter: 25 01:22:52 -5.46 -4.85 -1.156447 1 iter: 26 01:22:54 -4.73 -4.87 -1.156447 1 iter: 27 01:22:56 -5.59 -4.84 -1.156447 1 iter: 28 01:22:58 -5.47 -4.97 -1.156447 1 iter: 29 01:23:00 -5.80 -5.00 -1.156447 1 iter: 30 01:23:02 -6.44 -5.09 -1.156447 1 iter: 31 01:23:04 -6.31 -5.19 -1.156447 1 iter: 32 01:23:06 -6.25 -5.27 -1.156447 1 iter: 33 01:23:09 -5.31 -5.31 -1.156447 1 iter: 34 01:23:11 -6.12 -5.03 -1.156447 1 iter: 35 01:23:13 -6.26 -5.23 -1.156447 1 iter: 36 01:23:15 -7.21 -5.38 -1.156447 1 iter: 37 01:23:17 -7.26 -5.40 -1.156447 1 iter: 38 01:23:19 -7.11 -5.54 -1.156447 1 iter: 39 01:23:21 -7.17 -5.74 -1.156447 1 iter: 40 01:23:23 -8.01 -6.54 -1.156447 1 ------------------------------------ Converged After 40 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -0.453497 Potential: +2.380820 External: +0.000000 XC: -3.050129 Entropy (-ST): -0.010380 Local: -0.028451 ------------------------- Free Energy: -1.161637 Zero Kelvin: -1.156447 Fermi Level: 7.32659 Dipole Moment: [ 2.58025175e-17 1.39493589e-17 -1.08013160e-16] Memory estimate --------------- Process memory now: 105.12 MiB Calculator 29.52 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 21.98 MiB Arrays psit_nG 11.90 MiB Eigensolver 0.36 MiB Projections 0.15 MiB Projectors 8.01 MiB Overlap op 0.24 MiB PW-descriptor 1.33 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.936111 1.936111 24 0.0932 2. axis: yes 1.936111 0.000000 1.936111 24 0.0932 3. axis: yes 1.936111 1.936111 0.000000 24 0.0932 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1359, 1390 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:23:30 +5.15 -1.147448 2 iter: 2 01:23:32 +0.27 -1.212425 2 iter: 3 01:23:33 +0.59 -1.230284 2 iter: 4 01:23:35 -0.20 -1.47 -1.219681 2 iter: 5 01:23:37 +1.27 -1.50 -1.214975 5 iter: 6 01:23:39 -1.08 -1.89 -1.214670 2 iter: 7 01:23:41 -0.67 -1.90 -1.208010 2 iter: 8 01:23:43 +0.56 -1.71 -1.163180 3 iter: 9 01:23:45 -0.18 -2.53 -1.165263 2 iter: 10 01:23:47 -2.07 -2.53 -1.166097 2 iter: 11 01:23:49 -0.48 -2.53 -1.162181 2 iter: 12 01:23:51 -1.72 -2.90 -1.162391 2 iter: 13 01:23:54 -2.37 -2.87 -1.162485 2 iter: 14 01:23:56 -1.76 -3.14 -1.162351 2 iter: 15 01:23:58 -2.73 -3.68 -1.162353 2 iter: 16 01:24:00 -2.83 -3.92 -1.162362 1 iter: 17 01:24:02 -2.61 -3.94 -1.162371 2 iter: 18 01:24:04 -3.26 -3.88 -1.162371 2 iter: 19 01:24:06 -3.17 -4.15 -1.162375 1 iter: 20 01:24:08 -3.31 -4.17 -1.162376 2 iter: 21 01:24:10 -3.56 -5.04 -1.162378 1 iter: 22 01:24:12 -3.60 -4.61 -1.162380 1 iter: 23 01:24:14 -3.97 -4.88 -1.162382 1 iter: 24 01:24:16 -3.91 -4.79 -1.162383 1 iter: 25 01:24:18 -4.45 -4.72 -1.162383 1 iter: 26 01:24:20 -4.43 -4.71 -1.162383 1 iter: 27 01:24:22 -4.89 -4.72 -1.162383 1 iter: 28 01:24:24 -4.46 -4.60 -1.162384 1 iter: 29 01:24:26 -4.04 -4.48 -1.162383 2 iter: 30 01:24:28 -3.89 -4.65 -1.162385 2 iter: 31 01:24:30 -3.88 -4.40 -1.162383 2 iter: 32 01:24:32 -5.85 -4.77 -1.162383 1 iter: 33 01:24:34 -5.66 -4.83 -1.162383 1 iter: 34 01:24:36 -5.69 -4.91 -1.162383 1 iter: 35 01:24:39 -6.16 -5.32 -1.162383 1 iter: 36 01:24:41 -6.12 -5.41 -1.162383 1 iter: 37 01:24:43 -6.42 -5.44 -1.162383 1 iter: 38 01:24:45 -6.01 -5.47 -1.162383 1 iter: 39 01:24:47 -6.75 -5.52 -1.162383 1 iter: 40 01:24:49 -6.36 -5.45 -1.162383 1 iter: 41 01:24:51 -7.01 -5.80 -1.162383 1 iter: 42 01:24:53 -7.25 -5.94 -1.162383 1 iter: 43 01:24:55 -7.13 -6.03 -1.162383 1 iter: 44 01:24:57 -7.28 -5.85 -1.162383 1 iter: 45 01:24:59 -7.65 -6.12 -1.162383 1 ------------------------------------ Converged After 45 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -0.704942 Potential: +2.531985 External: +0.000000 XC: -2.956445 Entropy (-ST): -0.010472 Local: -0.027746 ------------------------- Free Energy: -1.167619 Zero Kelvin: -1.162383 Fermi Level: 7.12585 Dipole Moment: [ -1.20902115e-17 -6.33474714e-17 -6.79637930e-17] Memory estimate --------------- Process memory now: 105.48 MiB Calculator 29.81 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 22.27 MiB Arrays psit_nG 12.04 MiB Eigensolver 0.36 MiB Projections 0.15 MiB Projectors 8.13 MiB Overlap op 0.24 MiB PW-descriptor 1.34 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.947222 1.947222 24 0.0937 2. axis: yes 1.947222 0.000000 1.947222 24 0.0937 3. axis: yes 1.947222 1.947222 0.000000 24 0.0937 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1378, 1407 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:25:06 +5.16 -1.149429 2 iter: 2 01:25:08 +0.26 -1.212888 2 iter: 3 01:25:09 +0.59 -1.230511 2 iter: 4 01:25:11 -0.21 -1.47 -1.220624 2 iter: 5 01:25:13 +1.26 -1.50 -1.218273 5 iter: 6 01:25:15 -1.03 -1.89 -1.215897 2 iter: 7 01:25:17 -0.21 -1.90 -1.228568 2 iter: 8 01:25:19 +0.75 -1.64 -1.165607 3 iter: 9 01:25:21 -0.51 -2.65 -1.167213 2 iter: 10 01:25:23 -1.93 -2.66 -1.168082 2 iter: 11 01:25:26 -1.08 -2.68 -1.166339 2 iter: 12 01:25:28 -0.52 -2.90 -1.167104 2 iter: 13 01:25:30 -1.27 -2.80 -1.166092 2 iter: 14 01:25:32 -1.61 -3.27 -1.165967 2 iter: 15 01:25:34 -2.68 -3.64 -1.166027 1 iter: 16 01:25:36 -2.45 -3.68 -1.166107 2 iter: 17 01:25:38 -2.19 -3.41 -1.166052 2 iter: 18 01:25:40 -3.89 -3.98 -1.166058 1 iter: 19 01:25:42 -3.50 -3.94 -1.166074 2 iter: 20 01:25:44 -3.83 -3.75 -1.166065 2 iter: 21 01:25:46 -3.80 -3.95 -1.166075 2 iter: 22 01:25:48 -3.19 -3.80 -1.166060 2 iter: 23 01:25:50 -4.60 -4.11 -1.166060 1 iter: 24 01:25:52 -5.54 -4.19 -1.166060 1 iter: 25 01:25:54 -3.70 -4.22 -1.166061 2 iter: 26 01:25:56 -4.23 -4.15 -1.166060 2 iter: 27 01:25:59 -5.81 -4.67 -1.166060 1 iter: 28 01:26:01 -5.58 -4.60 -1.166060 1 iter: 29 01:26:03 -6.33 -4.69 -1.166060 1 iter: 30 01:26:05 -5.15 -4.72 -1.166060 1 iter: 31 01:26:07 -5.88 -4.76 -1.166060 1 iter: 32 01:26:09 -4.28 -4.81 -1.166060 2 iter: 33 01:26:11 -4.99 -4.54 -1.166060 1 iter: 34 01:26:13 -5.72 -4.96 -1.166060 1 iter: 35 01:26:15 -5.83 -5.47 -1.166060 1 iter: 36 01:26:17 -6.69 -5.56 -1.166060 1 iter: 37 01:26:19 -7.12 -5.72 -1.166060 1 iter: 38 01:26:21 -6.43 -5.73 -1.166060 1 iter: 39 01:26:23 -7.23 -5.71 -1.166060 1 iter: 40 01:26:25 -7.20 -5.78 -1.166060 1 iter: 41 01:26:27 -7.16 -5.84 -1.166060 1 iter: 42 01:26:29 -7.84 -5.86 -1.166060 1 ------------------------------------ Converged After 42 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -0.933654 Potential: +2.665682 External: +0.000000 XC: -2.865790 Entropy (-ST): -0.010556 Local: -0.027020 ------------------------- Free Energy: -1.171338 Zero Kelvin: -1.166060 Fermi Level: 6.93019 Dipole Moment: [ -4.82949234e-17 8.58696647e-17 1.13317727e-17] Memory estimate --------------- Process memory now: 122.98 MiB Calculator 30.17 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 22.64 MiB Arrays psit_nG 12.27 MiB Eigensolver 0.37 MiB Projections 0.15 MiB Projectors 8.25 MiB Overlap op 0.24 MiB PW-descriptor 1.35 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.958333 1.958333 24 0.0942 2. axis: yes 1.958333 0.000000 1.958333 24 0.0942 3. axis: yes 1.958333 1.958333 0.000000 24 0.0942 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1399, 1433 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:26:37 +5.15 -1.147927 2 iter: 2 01:26:38 +0.25 -1.210994 2 iter: 3 01:26:39 +0.58 -1.228524 2 iter: 4 01:26:41 -0.22 -1.47 -1.219574 2 iter: 5 01:26:43 +1.25 -1.50 -1.217533 5 iter: 6 01:26:46 -0.97 -1.90 -1.213041 2 iter: 7 01:26:48 -0.15 -1.89 -1.233337 2 iter: 8 01:26:50 +0.77 -1.65 -1.167027 3 iter: 9 01:26:52 -0.59 -2.74 -1.168048 2 iter: 10 01:26:54 -1.79 -2.75 -1.168997 2 iter: 11 01:26:56 -1.18 -2.76 -1.167782 2 iter: 12 01:26:58 -0.69 -2.96 -1.168088 2 iter: 13 01:27:00 -1.49 -2.91 -1.167576 2 iter: 14 01:27:02 -1.61 -3.36 -1.167514 2 iter: 15 01:27:04 -1.78 -3.46 -1.167538 2 iter: 16 01:27:06 -1.98 -3.50 -1.167525 2 iter: 17 01:27:08 -2.53 -4.14 -1.167547 2 iter: 18 01:27:10 -2.33 -4.11 -1.167564 2 iter: 19 01:27:12 -2.80 -4.44 -1.167585 1 iter: 20 01:27:14 -2.65 -4.33 -1.167599 1 iter: 21 01:27:17 -3.08 -4.51 -1.167606 1 iter: 22 01:27:19 -2.96 -4.28 -1.167613 1 iter: 23 01:27:21 -3.45 -4.35 -1.167621 2 iter: 24 01:27:23 -3.26 -4.36 -1.167624 1 iter: 25 01:27:25 -4.04 -4.32 -1.167627 1 iter: 26 01:27:27 -4.03 -4.28 -1.167628 2 iter: 27 01:27:29 -4.93 -4.26 -1.167628 1 iter: 28 01:27:31 -3.97 -4.21 -1.167629 2 iter: 29 01:27:33 -3.56 -4.28 -1.167629 2 iter: 30 01:27:35 -5.16 -4.14 -1.167629 1 iter: 31 01:27:37 -4.35 -4.35 -1.167629 2 iter: 32 01:27:39 -5.29 -4.76 -1.167629 1 iter: 33 01:27:41 -5.98 -4.89 -1.167629 1 iter: 34 01:27:44 -5.46 -4.92 -1.167629 1 iter: 35 01:27:46 -5.57 -4.94 -1.167629 1 iter: 36 01:27:48 -5.90 -5.13 -1.167629 1 iter: 37 01:27:50 -6.52 -5.06 -1.167629 1 iter: 38 01:27:52 -5.68 -5.04 -1.167629 1 iter: 39 01:27:54 -6.59 -5.19 -1.167629 1 iter: 40 01:27:56 -7.06 -5.27 -1.167629 1 iter: 41 01:27:58 -6.12 -5.32 -1.167629 1 iter: 42 01:28:00 -7.11 -5.53 -1.167629 1 iter: 43 01:28:02 -7.49 -5.59 -1.167629 1 ------------------------------------ Converged After 43 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.147641 Potential: +2.789598 External: +0.000000 XC: -2.777957 Entropy (-ST): -0.010635 Local: -0.026311 ------------------------- Free Energy: -1.172946 Zero Kelvin: -1.167629 Fermi Level: 6.73943 Dipole Moment: [ -4.25644812e-17 4.47302640e-17 -4.97107307e-17] Memory estimate --------------- Process memory now: 123.09 MiB Calculator 30.51 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 22.97 MiB Arrays psit_nG 12.46 MiB Eigensolver 0.37 MiB Projections 0.15 MiB Projectors 8.37 MiB Overlap op 0.25 MiB PW-descriptor 1.36 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.969444 1.969444 24 0.0948 2. axis: yes 1.969444 0.000000 1.969444 24 0.0948 3. axis: yes 1.969444 1.969444 0.000000 24 0.0948 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1424, 1456 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:28:09 +5.15 -1.142508 2 iter: 2 01:28:11 +0.26 -1.206342 3 iter: 3 01:28:12 +0.59 -1.224178 2 iter: 4 01:28:14 -0.22 -1.47 -1.216670 2 iter: 5 01:28:16 +1.25 -1.50 -1.217268 5 iter: 6 01:28:18 -0.95 -1.90 -1.211939 2 iter: 7 01:28:20 -0.40 -1.89 -1.224348 2 iter: 8 01:28:22 +0.65 -1.74 -1.167775 3 iter: 9 01:28:24 -0.36 -2.70 -1.167572 2 iter: 10 01:28:27 -1.54 -2.79 -1.168920 2 iter: 11 01:28:29 -0.24 -2.73 -1.167697 2 iter: 12 01:28:31 -1.31 -2.85 -1.167035 2 iter: 13 01:28:33 -2.23 -3.35 -1.167237 2 iter: 14 01:28:35 -2.20 -3.63 -1.167232 2 iter: 15 01:28:37 -3.18 -3.55 -1.167233 2 iter: 16 01:28:39 -2.67 -3.94 -1.167242 2 iter: 17 01:28:41 -2.22 -3.63 -1.167260 2 iter: 18 01:28:43 -3.00 -3.58 -1.167237 2 iter: 19 01:28:45 -3.29 -3.85 -1.167233 2 iter: 20 01:28:47 -4.21 -4.32 -1.167234 2 iter: 21 01:28:49 -4.41 -4.52 -1.167235 1 iter: 22 01:28:51 -4.63 -4.64 -1.167235 1 iter: 23 01:28:53 -4.75 -4.65 -1.167235 1 iter: 24 01:28:55 -3.84 -4.69 -1.167236 2 iter: 25 01:28:57 -4.98 -4.39 -1.167236 1 iter: 26 01:29:00 -5.02 -4.54 -1.167236 1 iter: 27 01:29:02 -5.34 -4.69 -1.167235 1 iter: 28 01:29:04 -5.55 -4.77 -1.167235 1 iter: 29 01:29:06 -5.03 -4.87 -1.167235 1 iter: 30 01:29:08 -5.79 -5.01 -1.167235 1 iter: 31 01:29:10 -6.62 -5.39 -1.167235 1 iter: 32 01:29:12 -5.56 -5.40 -1.167235 1 iter: 33 01:29:14 -6.20 -5.25 -1.167235 1 iter: 34 01:29:16 -6.37 -5.51 -1.167235 1 iter: 35 01:29:18 -6.65 -5.57 -1.167235 1 iter: 36 01:29:20 -7.34 -5.75 -1.167235 1 iter: 37 01:29:22 -7.16 -5.79 -1.167235 1 iter: 38 01:29:24 -8.06 -5.89 -1.167235 1 ------------------------------------ Converged After 38 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.335139 Potential: +2.892029 External: +0.000000 XC: -2.693126 Entropy (-ST): -0.010709 Local: -0.025645 ------------------------- Free Energy: -1.172590 Zero Kelvin: -1.167235 Fermi Level: 6.55341 Dipole Moment: [ 7.54097636e-17 -2.91283957e-17 2.62867896e-17] Memory estimate --------------- Process memory now: 123.24 MiB Calculator 30.86 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 23.33 MiB Arrays psit_nG 12.67 MiB Eigensolver 0.38 MiB Projections 0.15 MiB Projectors 8.50 MiB Overlap op 0.25 MiB PW-descriptor 1.38 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.980556 1.980556 24 0.0953 2. axis: yes 1.980556 0.000000 1.980556 24 0.0953 3. axis: yes 1.980556 1.980556 0.000000 24 0.0953 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1443, 1480 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:29:32 +5.15 -1.139505 2 iter: 2 01:29:33 +0.25 -1.201121 3 iter: 3 01:29:34 +0.59 -1.218833 2 iter: 4 01:29:36 -0.23 -1.47 -1.212051 2 iter: 5 01:29:38 +1.24 -1.50 -1.214948 5 iter: 6 01:29:41 -0.98 -1.90 -1.210809 2 iter: 7 01:29:43 -0.21 -1.90 -1.227178 2 iter: 8 01:29:45 +0.76 -1.65 -1.164508 2 iter: 9 01:29:47 -0.58 -2.69 -1.165458 2 iter: 10 01:29:49 -1.78 -2.74 -1.166418 2 iter: 11 01:29:51 -1.04 -2.74 -1.164980 2 iter: 12 01:29:53 -0.84 -2.99 -1.165236 2 iter: 13 01:29:55 -1.64 -2.87 -1.164965 2 iter: 14 01:29:57 -1.50 -3.41 -1.164954 2 iter: 15 01:29:59 -1.70 -3.36 -1.164909 2 iter: 16 01:30:01 -1.87 -3.60 -1.164926 2 iter: 17 01:30:04 -2.28 -3.60 -1.164928 2 iter: 18 01:30:06 -2.43 -4.21 -1.164946 2 iter: 19 01:30:08 -2.65 -4.21 -1.164974 1 iter: 20 01:30:10 -2.85 -4.42 -1.164988 1 iter: 21 01:30:12 -2.89 -4.35 -1.164995 1 iter: 22 01:30:14 -3.03 -4.25 -1.165000 2 iter: 23 01:30:16 -3.34 -4.30 -1.165005 1 iter: 24 01:30:18 -3.26 -4.29 -1.165007 1 iter: 25 01:30:20 -2.82 -4.29 -1.165018 2 iter: 26 01:30:23 -2.80 -3.85 -1.165010 2 iter: 27 01:30:25 -3.71 -4.28 -1.165015 2 iter: 28 01:30:27 -3.26 -4.01 -1.165014 2 iter: 29 01:30:29 -3.99 -4.50 -1.165016 2 iter: 30 01:30:31 -3.88 -4.37 -1.165015 2 iter: 31 01:30:33 -4.66 -4.70 -1.165015 1 iter: 32 01:30:35 -4.59 -4.76 -1.165016 1 iter: 33 01:30:37 -4.92 -4.83 -1.165016 1 iter: 34 01:30:39 -3.98 -4.84 -1.165016 2 iter: 35 01:30:41 -4.95 -4.51 -1.165016 1 iter: 36 01:30:44 -5.11 -4.71 -1.165016 1 iter: 37 01:30:46 -4.18 -4.63 -1.165016 2 iter: 38 01:30:48 -4.07 -4.72 -1.165019 2 iter: 39 01:30:50 -3.96 -4.17 -1.165016 2 iter: 40 01:30:52 -4.70 -4.73 -1.165016 2 iter: 41 01:30:54 -5.59 -4.88 -1.165016 1 iter: 42 01:30:56 -5.90 -5.11 -1.165016 1 iter: 43 01:30:58 -5.52 -5.03 -1.165016 1 iter: 44 01:31:00 -5.66 -5.05 -1.165016 1 iter: 45 01:31:02 -6.79 -5.08 -1.165016 1 iter: 46 01:31:05 -6.40 -5.07 -1.165016 1 iter: 47 01:31:07 -5.53 -5.08 -1.165016 1 iter: 48 01:31:09 -5.26 -5.09 -1.165016 1 iter: 49 01:31:11 -5.91 -5.72 -1.165016 1 iter: 50 01:31:13 -6.40 -5.45 -1.165016 1 iter: 51 01:31:15 -7.11 -5.70 -1.165016 1 iter: 52 01:31:17 -6.99 -5.74 -1.165016 1 iter: 53 01:31:19 -7.80 -5.90 -1.165016 1 ------------------------------------ Converged After 53 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.511908 Potential: +2.987951 External: +0.000000 XC: -2.610720 Entropy (-ST): -0.010781 Local: -0.024948 ------------------------- Free Energy: -1.170406 Zero Kelvin: -1.165016 Fermi Level: 6.37194 Dipole Moment: [ -6.49599374e-17 -3.03594565e-18 -5.37561807e-17] Memory estimate --------------- Process memory now: 123.46 MiB Calculator 31.28 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 23.74 MiB Arrays psit_nG 12.93 MiB Eigensolver 0.39 MiB Projections 0.15 MiB Projectors 8.63 MiB Overlap op 0.26 MiB PW-descriptor 1.39 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 1.991667 1.991667 24 0.0958 2. axis: yes 1.991667 0.000000 1.991667 24 0.0958 3. axis: yes 1.991667 1.991667 0.000000 24 0.0958 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1459, 1510 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:31:26 +5.15 -1.131545 2 iter: 2 01:31:28 +0.24 -1.193681 3 iter: 3 01:31:29 +0.59 -1.211468 2 iter: 4 01:31:31 -0.24 -1.47 -1.205860 2 iter: 5 01:31:34 +1.24 -1.50 -1.211565 5 iter: 6 01:31:36 -1.07 -1.91 -1.211239 2 iter: 7 01:31:38 -0.92 -1.92 -1.200324 2 iter: 8 01:31:40 +0.45 -1.74 -1.162990 2 iter: 9 01:31:42 -0.04 -2.47 -1.164275 2 iter: 10 01:31:44 -1.93 -2.48 -1.165572 2 iter: 11 01:31:46 +0.10 -2.47 -1.162768 3 iter: 12 01:31:48 -1.35 -2.64 -1.161570 2 iter: 13 01:31:50 -1.70 -2.99 -1.161076 2 iter: 14 01:31:53 -2.31 -3.45 -1.161030 2 iter: 15 01:31:55 -2.39 -3.96 -1.161059 2 iter: 16 01:31:57 -2.25 -3.71 -1.161056 2 iter: 17 01:31:59 -2.96 -4.07 -1.161070 1 iter: 18 01:32:01 -2.55 -4.53 -1.161079 2 iter: 19 01:32:03 -3.18 -4.31 -1.161084 2 iter: 20 01:32:05 -3.15 -4.62 -1.161089 2 iter: 21 01:32:07 -3.55 -4.58 -1.161095 2 iter: 22 01:32:10 -3.55 -4.58 -1.161098 2 iter: 23 01:32:12 -4.15 -4.44 -1.161099 1 iter: 24 01:32:14 -3.99 -4.40 -1.161099 1 iter: 25 01:32:16 -4.43 -4.44 -1.161099 1 iter: 26 01:32:18 -4.28 -4.37 -1.161100 1 iter: 27 01:32:20 -3.95 -4.53 -1.161102 2 iter: 28 01:32:22 -3.63 -4.22 -1.161099 2 iter: 29 01:32:24 -4.09 -4.35 -1.161101 2 iter: 30 01:32:26 -3.32 -4.40 -1.161101 2 iter: 31 01:32:29 -3.72 -4.21 -1.161100 2 iter: 32 01:32:31 -4.93 -4.63 -1.161100 1 iter: 33 01:32:33 -4.96 -4.72 -1.161100 1 iter: 34 01:32:35 -5.01 -4.76 -1.161100 1 iter: 35 01:32:37 -5.15 -4.84 -1.161100 1 iter: 36 01:32:39 -5.31 -4.89 -1.161100 1 iter: 37 01:32:41 -5.47 -4.99 -1.161100 1 iter: 38 01:32:43 -5.38 -4.98 -1.161100 1 iter: 39 01:32:46 -5.59 -5.03 -1.161100 1 iter: 40 01:32:48 -5.49 -5.13 -1.161100 1 iter: 41 01:32:50 -5.55 -5.14 -1.161100 1 iter: 42 01:32:52 -6.44 -5.27 -1.161100 1 iter: 43 01:32:54 -6.35 -5.33 -1.161100 1 iter: 44 01:32:56 -6.87 -5.27 -1.161100 1 iter: 45 01:32:58 -7.54 -5.38 -1.161100 1 ------------------------------------ Converged After 45 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.665918 Potential: +3.065561 External: +0.000000 XC: -2.531001 Entropy (-ST): -0.010854 Local: -0.024315 ------------------------- Free Energy: -1.166527 Zero Kelvin: -1.161100 Fermi Level: 6.19491 Dipole Moment: [ -2.96145429e-17 1.62779975e-16 2.62712299e-16] Memory estimate --------------- Process memory now: 123.46 MiB Calculator 31.68 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 24.14 MiB Arrays psit_nG 13.16 MiB Eigensolver 0.39 MiB Projections 0.15 MiB Projectors 8.77 MiB Overlap op 0.26 MiB PW-descriptor 1.40 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 2.002778 2.002778 24 0.0964 2. axis: yes 2.002778 0.000000 2.002778 24 0.0964 3. axis: yes 2.002778 2.002778 0.000000 24 0.0964 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1464, 1537 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:33:05 +5.15 -1.125812 2 iter: 2 01:33:07 +0.24 -1.185596 2 iter: 3 01:33:08 +0.59 -1.203034 2 iter: 4 01:33:10 -0.25 -1.47 -1.198241 2 iter: 5 01:33:12 +1.23 -1.50 -1.205060 5 iter: 6 01:33:15 -0.96 -1.91 -1.200707 2 iter: 7 01:33:17 -0.27 -1.91 -1.215220 2 iter: 8 01:33:19 +0.73 -1.68 -1.155304 2 iter: 9 01:33:21 -0.55 -2.68 -1.155936 2 iter: 10 01:33:23 -1.71 -2.75 -1.156969 2 iter: 11 01:33:25 -0.61 -2.74 -1.155274 2 iter: 12 01:33:27 -1.93 -3.09 -1.155566 2 iter: 13 01:33:29 -1.74 -2.96 -1.155517 2 iter: 14 01:33:32 -2.42 -3.37 -1.155573 2 iter: 15 01:33:34 -2.73 -3.56 -1.155598 2 iter: 16 01:33:36 -3.11 -3.80 -1.155611 2 iter: 17 01:33:38 -3.58 -3.72 -1.155628 2 iter: 18 01:33:40 -2.39 -3.61 -1.155614 2 iter: 19 01:33:42 -3.33 -3.97 -1.155609 2 iter: 20 01:33:44 -4.78 -4.67 -1.155610 1 iter: 21 01:33:46 -4.05 -4.67 -1.155610 1 iter: 22 01:33:49 -4.39 -4.63 -1.155610 2 iter: 23 01:33:51 -4.82 -4.55 -1.155610 1 iter: 24 01:33:53 -4.40 -4.69 -1.155610 2 iter: 25 01:33:55 -4.68 -4.56 -1.155610 2 iter: 26 01:33:57 -4.37 -4.45 -1.155610 2 iter: 27 01:33:59 -6.03 -5.10 -1.155610 1 iter: 28 01:34:01 -5.76 -5.13 -1.155610 1 iter: 29 01:34:03 -6.45 -5.18 -1.155610 1 iter: 30 01:34:06 -6.79 -5.33 -1.155610 1 iter: 31 01:34:08 -7.03 -5.43 -1.155610 1 iter: 32 01:34:10 -6.02 -5.50 -1.155610 1 iter: 33 01:34:12 -7.10 -5.91 -1.155610 1 iter: 34 01:34:14 -7.53 -6.28 -1.155610 1 ------------------------------------ Converged After 34 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.809429 Potential: +3.136748 External: +0.000000 XC: -2.453763 Entropy (-ST): -0.010929 Local: -0.023702 ------------------------- Free Energy: -1.161074 Zero Kelvin: -1.155610 Fermi Level: 6.02217 Dipole Moment: [ 1.01887461e-16 7.84292014e-17 6.36343617e-17] Memory estimate --------------- Process memory now: 127.38 MiB Calculator 32.05 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 24.51 MiB Arrays psit_nG 13.35 MiB Eigensolver 0.40 MiB Projections 0.15 MiB Projectors 8.92 MiB Overlap op 0.26 MiB PW-descriptor 1.42 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 2.013889 2.013889 24 0.0969 2. axis: yes 2.013889 0.000000 2.013889 24 0.0969 3. axis: yes 2.013889 2.013889 0.000000 24 0.0969 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1471, 1560 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:34:21 +5.15 -1.115084 2 iter: 2 01:34:23 +0.23 -1.175216 3 iter: 3 01:34:24 +0.59 -1.192830 2 iter: 4 01:34:26 -0.25 -1.47 -1.189175 2 iter: 5 01:34:28 +1.22 -1.50 -1.198710 5 iter: 6 01:34:31 -1.06 -1.91 -1.198216 2 iter: 7 01:34:33 -0.87 -1.92 -1.188698 2 iter: 8 01:34:35 +0.47 -1.75 -1.150549 2 iter: 9 01:34:37 -0.05 -2.47 -1.151459 2 iter: 10 01:34:39 -1.86 -2.50 -1.152872 2 iter: 11 01:34:41 +0.12 -2.48 -1.150682 3 iter: 12 01:34:43 -1.14 -2.62 -1.149018 2 iter: 13 01:34:45 -1.68 -3.04 -1.148593 2 iter: 14 01:34:47 -2.37 -3.56 -1.148591 2 iter: 15 01:34:50 -2.20 -4.02 -1.148624 2 iter: 16 01:34:52 -2.47 -3.73 -1.148623 2 iter: 17 01:34:54 -3.02 -4.16 -1.148639 2 iter: 18 01:34:56 -2.64 -4.38 -1.148645 2 iter: 19 01:34:58 -3.32 -4.49 -1.148650 1 iter: 20 01:35:00 -3.19 -4.57 -1.148654 1 iter: 21 01:35:02 -3.69 -4.68 -1.148659 2 iter: 22 01:35:04 -3.61 -4.60 -1.148663 2 iter: 23 01:35:07 -4.36 -4.22 -1.148663 2 iter: 24 01:35:09 -4.86 -4.31 -1.148663 1 iter: 25 01:35:11 -4.58 -4.31 -1.148665 2 iter: 26 01:35:13 -3.31 -4.17 -1.148662 2 iter: 27 01:35:15 -4.02 -4.54 -1.148662 2 iter: 28 01:35:17 -4.88 -4.69 -1.148662 1 iter: 29 01:35:19 -5.76 -4.92 -1.148662 1 iter: 30 01:35:21 -5.65 -5.17 -1.148662 1 iter: 31 01:35:24 -5.08 -5.17 -1.148662 1 iter: 32 01:35:26 -6.22 -4.92 -1.148662 1 iter: 33 01:35:28 -5.05 -4.90 -1.148662 1 iter: 34 01:35:30 -6.52 -5.57 -1.148662 1 iter: 35 01:35:32 -7.04 -6.00 -1.148662 1 iter: 36 01:35:34 -7.14 -5.90 -1.148662 1 iter: 37 01:35:36 -5.95 -5.82 -1.148662 1 iter: 38 01:35:38 -6.23 -5.27 -1.148662 1 iter: 39 01:35:41 -6.46 -5.56 -1.148662 1 iter: 40 01:35:43 -7.75 -5.67 -1.148662 1 ------------------------------------ Converged After 40 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -1.940959 Potential: +3.199350 External: +0.000000 XC: -2.378474 Entropy (-ST): -0.011008 Local: -0.023075 ------------------------- Free Energy: -1.154166 Zero Kelvin: -1.148662 Fermi Level: 5.85358 Dipole Moment: [ -1.68192868e-16 1.33280055e-16 -2.72899399e-16] Memory estimate --------------- Process memory now: 127.43 MiB Calculator 32.44 MiB Density 5.70 MiB Arrays 2.74 MiB Localized functions 1.91 MiB Mixer 1.05 MiB Hamiltonian 1.83 MiB Arrays 1.79 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.04 MiB Wavefunctions 24.90 MiB Arrays psit_nG 13.57 MiB Eigensolver 0.41 MiB Projections 0.15 MiB Projectors 9.07 MiB Overlap op 0.27 MiB PW-descriptor 1.43 MiB Positions: 0 Zn 0.0000 0.0000 0.0000 Zn Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 2.025000 2.025000 24 0.0974 2. axis: yes 2.025000 0.000000 2.025000 24 0.0974 3. axis: yes 2.025000 2.025000 0.000000 24 0.0974 Zn-setup: name : Zinc id : 9da902d12d12265ad8e0029a903fe3c0 Z : 30 valence: 12 core : 18 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/Zn.PBE.gz cutoffs: 1.16(comp), 2.14(filt), 2.28(core), lmax=2 valence states: energy radius 4s(2.00) -5.977 1.286 4p(0.00) -1.117 1.270 3d(10.00) -10.142 1.180 *s 21.234 1.286 *p 26.095 1.270 *d 17.070 1.180 Using partial waves for Zn as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Plane wave expansion Cutoff energy: 1200.000 eV Number of coefficients (min, max): 1522, 1585 Using FFTW library Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 48*48*48 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -48861.343947 Total number of cores used: 8 Parallelization over k-points: 8 Symmetries present (total): 48 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) 4096 k-points: 16 x 16 x 16 Monkhorst-Pack grid 408 k-points in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.03125000 0.03125000 -0.03125000 6/4096 1: 0.03125000 0.03125000 0.03125000 2/4096 2: 0.09375000 -0.03125000 -0.03125000 6/4096 3: 0.09375000 0.03125000 -0.09375000 12/4096 4: 0.09375000 0.03125000 -0.03125000 12/4096 5: 0.09375000 0.03125000 0.03125000 6/4096 6: 0.09375000 0.09375000 -0.09375000 6/4096 7: 0.09375000 0.09375000 -0.03125000 6/4096 8: 0.09375000 0.09375000 0.03125000 6/4096 9: 0.09375000 0.09375000 0.09375000 2/4096 ... 407: 0.46875000 0.46875000 0.46875000 2/4096 Mixer Type: Mixer Linear Mixing Parameter: 0.05 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: 1 Number of Atomic Orbitals: 9 Number of Bands in Calculation: 11 Bands to Converge: Occupied States Only Number of Valence Electrons: 12 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:35:50 +5.14 -1.105857 2 iter: 2 01:35:51 +0.23 -1.164311 3 iter: 3 01:35:52 +0.59 -1.181709 2 iter: 4 01:35:55 -0.26 -1.47 -1.178908 2 iter: 5 01:35:57 +1.22 -1.50 -1.190100 5 iter: 6 01:35:59 -1.07 -1.92 -1.189849 2 iter: 7 01:36:01 -0.95 -1.93 -1.178696 3 iter: 8 01:36:03 +0.42 -1.76 -1.142786 2 iter: 9 01:36:05 +0.01 -2.45 -1.143425 3 iter: 10 01:36:07 -1.85 -2.48 -1.144944 2 iter: 11 01:36:09 +0.13 -2.46 -1.142137 3 iter: 12 01:36:12 -1.16 -2.62 -1.140656 2 iter: 13 01:36:14 -1.65 -3.05 -1.140276 2 iter: 14 01:36:16 -2.54 -3.67 -1.140338 2 iter: 15 01:36:18 -2.41 -3.99 -1.140354 2 iter: 16 01:36:20 -3.07 -3.85 -1.140356 2 iter: 17 01:36:22 -3.51 -4.08 -1.140360 1 iter: 18 01:36:24 -3.47 -4.02 -1.140364 1 iter: 19 01:36:26 -4.05 -4.62 -1.140365 1 iter: 20 01:36:29 -3.73 -4.81 -1.140365 1 iter: 21 01:36:31 -4.40 -5.04 -1.140366 1 iter: 22 01:36:33 -4.26 -4.98 -1.140367 2 iter: 23 01:36:35 -4.50 -4.63 -1.140367 2 iter: 24 01:36:37 -4.81 -5.00 -1.140367 1 iter: 25 01:36:39 -5.36 -4.72 -1.140367 1 iter: 26 01:36:41 -5.63 -4.90 -1.140367 1 iter: 27 01:36:43 -6.11 -5.13 -1.140367 1 iter: 28 01:36:46 -6.37 -5.35 -1.140367 1 iter: 29 01:36:48 -6.92 -5.63 -1.140367 1 iter: 30 01:36:50 -7.05 -5.63 -1.140367 1 iter: 31 01:36:52 -5.05 -5.63 -1.140367 1 iter: 32 01:36:54 -5.25 -4.91 -1.140367 1 iter: 33 01:36:56 -5.89 -5.49 -1.140367 1 iter: 34 01:36:59 -7.62 -5.61 -1.140367 1 ------------------------------------ Converged After 34 Iterations. Energy Contributions Relative to Reference Atom:(reference = -48861.343947) ------------------------- Kinetic: -2.043473 Potential: +3.237768 External: +0.000000 XC: -2.306628 Entropy (-ST): -0.011093 Local: -0.022487 ------------------------- Free Energy: -1.145913 Zero Kelvin: -1.140367 Fermi Level: 5.68909 Dipole Moment: [ -2.10307180e-16 -1.19185086e-16 -1.52373663e-16] Memory usage: 143.07 MiB ============================================================ Timing: incl. excl. ============================================================ Initialization: 56.170 21.761 2.4% || Hamiltonian: 2.289 0.082 0.0% | Atomic: 0.970 0.970 0.1% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.002 0.002 0.0% | Poisson: 0.006 0.006 0.0% | XC 3D grid: 1.230 1.230 0.1% | LCAO initialization: 31.760 0.937 0.1% | LCAO eigensolver: 9.660 0.020 0.0% | Calculate projections: 0.009 0.009 0.0% | DenseAtomicHamiltonian: 0.025 0.025 0.0% | Distribute overlap matrix: 0.012 0.012 0.0% | Orbital Layouts: 0.045 0.045 0.0% | Potential matrix: 7.757 7.757 0.9% | Sum over cells: 1.793 1.793 0.2% | LCAO to grid: 13.955 13.955 1.5% || Set positions (LCAO WFS): 7.208 0.002 0.0% | Basic WFS set positions: 0.039 0.039 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 7.166 7.166 0.8% | PWDescriptor: 0.360 0.360 0.0% | SCF-cycle: 846.716 19.643 2.2% || Davidson: 346.328 346.328 38.4% |--------------| Density: 188.693 0.008 0.0% | Atomic density matrices: 1.247 1.247 0.1% | Mix: 5.673 5.673 0.6% | Multipole moments: 0.016 0.016 0.0% | Pseudo density: 181.748 164.239 18.2% |------| Symmetrize density: 17.509 17.509 1.9% || Hamiltonian: 86.048 3.490 0.4% | Atomic: 34.607 34.606 3.8% |-| XC Correction: 0.002 0.002 0.0% | Communicate energies: 0.003 0.003 0.0% | Poisson: 0.233 0.233 0.0% | XC 3D grid: 47.714 47.714 5.3% |-| Orthonormalize: 1.050 0.021 0.0% | Band Layouts: 0.022 0.004 0.0% | Inverse Cholesky: 0.018 0.018 0.0% | calc_s_matrix: 0.160 0.160 0.0% | projections: 0.647 0.647 0.1% | rotate_psi: 0.199 0.199 0.0% | Subspace diag: 204.955 1.937 0.2% | Band Layouts: 2.371 0.330 0.0% | Diagonalize: 1.688 1.688 0.2% | Distribute results: 0.354 0.354 0.0% | calc_h_matrix: 182.529 182.529 20.2% |-------| rotate_psi: 18.118 18.118 2.0% || Other: 0.078 0.078 0.0% | ============================================================ Total: 902.964 100.0% ============================================================ date: Sun Mar 1 01:36:59 2015