___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: aleks@iodeapad-330-15ARR Date: Mon Oct 28 13:49:43 2019 Arch: x86_64 Pid: 30377 Python: 3.6.8 gpaw: /home/aleks/.local/lib/python3.6/site-packages/gpaw _gpaw: /home/aleks/.local/lib/python3.6/site-packages/ _gpaw.cpython-36m-x86_64-linux-gnu.so ase: /home/aleks/.local/lib/python3.6/site-packages/ase (version 3.19.0b1) numpy: /home/aleks/.local/lib/python3.6/site-packages/numpy (version 1.17.2) scipy: /home/aleks/.local/lib/python3.6/site-packages/scipy (version 1.3.1) libxc: 3.0.0 units: Angstrom and eV cores: 1 Input parameters: kpts: {gamma: True, size: (15, 15, 1)} mode: {ecut: 700.0, gammacentered: False, name: pw} occupations: {name: fermi-dirac, width: 0.025} setups: {Mo: 6} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Mo-setup: name: Molybdenum id: 29d80499ca287f44560a337e404280ea Z: 42 valence: 6 core: 36 charge: 0.0 file: /home/aleks/gpaw-setups-0.9.20000/Mo.6.RPBE.gz compensation charges: gauss, rc=0.42, lmax=2 cutoffs: 2.62(filt), 3.48(core), valence states: energy radius 5s(1.00) -3.985 1.482 5p(0.00) -1.035 1.482 4d(5.00) -3.699 1.323 *s 23.227 1.482 *p 26.177 1.482 *d 23.512 1.323 Using partial waves for Mo as LCAO basis S-setup: name: Sulfur id: 766f727cf205f89c3cab14faeb03a5bd Z: 16 valence: 6 core: 10 charge: 0.0 file: /home/aleks/gpaw-setups-0.9.20000/S.RPBE.gz compensation charges: gauss, rc=0.24, lmax=2 cutoffs: 1.77(filt), 1.66(core), valence states: energy radius 3s(2.00) -17.247 0.974 3p(4.00) -6.991 0.979 *s 9.964 0.974 *p 20.220 0.979 *d 0.000 0.900 Using partial waves for S as LCAO basis Reference energy: -131864.447981 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.0250 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 6 ( 1 0 0) ( 1 -1 0) ( 0 1 0) ( 0 -1 0) (-1 1 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 1 0 0) ( 1 -1 0) (-1 0 0) (-1 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 225 k-points: 15 x 15 x 1 Monkhorst-Pack grid 27 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/225 1: 0.06666667 0.06666667 0.00000000 6/225 2: 0.13333333 0.06666667 0.00000000 6/225 3: 0.13333333 0.13333333 0.00000000 6/225 4: 0.20000000 0.13333333 0.00000000 12/225 5: 0.20000000 0.20000000 0.00000000 6/225 6: 0.26666667 0.13333333 0.00000000 6/225 7: 0.26666667 0.20000000 0.00000000 12/225 8: 0.26666667 0.26666667 0.00000000 6/225 9: 0.33333333 -0.33333333 0.00000000 2/225 ... 26: 0.46666667 0.46666667 0.00000000 6/225 Wave functions: Plane wave expansion Cutoff energy: 700.000 eV Number of coefficients (min, max): 3902, 3964 Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000) Using Numpy's FFT ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 20*20*70 grid Fine grid: 40*40*140 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 40*40*140 grid Using the RPBE Exchange-Correlation functional XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 123.55 MiB Calculator: 61.67 MiB Density: 12.94 MiB Arrays: 5.55 MiB Localized functions: 5.25 MiB Mixer: 2.14 MiB Hamiltonian: 3.76 MiB Arrays: 3.63 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.13 MiB Wavefunctions: 44.97 MiB Arrays psit_nG: 24.50 MiB Eigensolver: 1.24 MiB Projections: 0.27 MiB Projectors: 16.26 MiB PW-descriptor: 2.70 MiB Total number of cores used: 1 Number of atoms: 3 Number of atomic orbitals: 17 Number of bands in calculation: 15 Bands to converge: occupied states only Number of valence electrons: 18 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 15 bands from LCAO basis set S Mo S Positions: 0 Mo 1.835397 0.000000 5.364500 ( 0.0000, 0.0000, 0.0000) 1 S 3.670793 0.000000 6.932000 ( 0.0000, 0.0000, 0.0000) 2 S 3.670793 0.000000 3.797000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 2.753095 1.589500 0.000000 20 0.1377 2. axis: yes 2.753095 -1.589500 0.000000 20 0.1377 3. axis: no 0.000000 0.000000 10.729000 70 0.1533 Lengths: 3.179000 3.179000 10.729000 Angles: 90.000000 90.000000 60.000000 Effective grid spacing dv^(1/3) = 0.1497 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:49:56 +1.15 +inf -21.772987 2 iter: 2 13:50:03 -0.96 -0.97 -21.319803 0 iter: 3 13:50:10 -1.42 -1.02 -20.516581 10 iter: 4 13:50:17 -2.30 -1.17 -20.414860 0 iter: 5 13:50:25 -1.10 -1.24 -20.331537 6 iter: 6 13:50:32 -1.93 -1.55 -20.392156 0 iter: 7 13:50:39 -1.56 -1.49 -20.258487 0 iter: 8 13:50:46 -2.95 -1.89 -20.242868 0 iter: 9 13:50:53 -3.23 -2.36 -20.243705 0 iter: 10 13:51:00 -3.68 -2.56 -20.243762 0 iter: 11 13:51:08 -3.77 -2.55 -20.244012 0 iter: 12 13:51:15 -4.04 -2.50 -20.243699 0 iter: 13 13:51:22 -4.18 -2.52 -20.243688 0 iter: 14 13:51:30 -3.95 -2.53 -20.244201 0 iter: 15 13:51:38 -3.82 -2.55 -20.244008 0 iter: 16 13:51:46 -4.28 -2.87 -20.244023 0 iter: 17 13:51:55 -4.61 -2.91 -20.243977 0 iter: 18 13:52:03 -4.49 -2.95 -20.244048 0 iter: 19 13:52:12 -4.61 -3.14 -20.244031 0 iter: 20 13:52:20 -4.81 -3.40 -20.244036 0 iter: 21 13:52:29 -5.08 -3.48 -20.244043 0 iter: 22 13:52:37 -5.13 -3.49 -20.244051 0 iter: 23 13:52:46 -5.28 -3.55 -20.244052 0 iter: 24 13:52:54 -5.54 -3.73 -20.244053 0 iter: 25 13:53:03 -5.72 -3.77 -20.244055 0 iter: 26 13:53:12 -5.75 -3.80 -20.244056 0 iter: 27 13:53:20 -6.02 -3.76 -20.244056 0 iter: 28 13:53:29 -6.36 -4.16 -20.244056 0 iter: 29 13:53:37 -6.56 -4.85 -20.244056 0 iter: 30 13:53:46 -6.69 -5.00 -20.244057 0 iter: 31 13:53:55 -6.92 -4.97 -20.244057 0 iter: 32 13:54:03 -7.08 -5.14 -20.244057 0 iter: 33 13:54:12 -7.18 -5.32 -20.244057 0 iter: 34 13:54:21 -7.42 -5.40 -20.244057 0 Converged after 34 iterations. Dipole moment: (0.713111, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -131864.447981) Kinetic: -2.426764 Potential: -4.652261 External: +0.000000 XC: -13.864528 Entropy (-ST): -0.000000 Local: +0.699496 -------------------------- Free energy: -20.244057 Extrapolated: -20.244057 Fermi level: 2.45942 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 7 0.11706 0.00889 0 8 1.52021 0.00889 0 9 4.35167 0.00000 0 10 4.35167 0.00000 1 7 0.36658 0.05333 1 8 1.49082 0.05333 1 9 4.25699 0.00000 1 10 4.37994 0.00000 Gap: 1.688 eV Transition (v -> c): (s=0, k=9, n=8, [0.33, -0.33, 0.00]) -> (s=0, k=9, n=9, [0.33, -0.33, 0.00])