___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: aleks@iodeapad-330-15ARR Date: Mon Oct 28 13:54:21 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: convergence: {bands: 15} fixdensity: True kpts: {gamma: True, size: (11, 11, 1)} nbands: 20 symmetry: off 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: Fixed Fermi level 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): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 121 k-points: 11 x 11 x 1 Monkhorst-Pack grid 121 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: -0.45454545 -0.45454545 0.00000000 1/121 1: -0.45454545 -0.36363636 0.00000000 1/121 2: -0.45454545 -0.27272727 0.00000000 1/121 3: -0.45454545 -0.18181818 0.00000000 1/121 4: -0.45454545 -0.09090909 0.00000000 1/121 5: -0.45454545 0.00000000 0.00000000 1/121 6: -0.45454545 0.09090909 0.00000000 1/121 7: -0.45454545 0.18181818 0.00000000 1/121 8: -0.45454545 0.27272727 0.00000000 1/121 9: -0.45454545 0.36363636 0.00000000 1/121 ... 120: 0.45454545 0.45454545 0.00000000 1/121 Wave functions: Plane wave expansion Cutoff energy: 700.000 eV Number of coefficients (min, max): 3911, 3972 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) No density mixing XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 216.28 MiB Calculator: 247.87 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: 231.17 MiB Arrays psit_nG: 146.67 MiB Eigensolver: 1.58 MiB Projections: 1.62 MiB Projectors: 72.90 MiB PW-descriptor: 8.40 MiB Total number of cores used: 1 Number of atoms: 3 Number of atomic orbitals: 17 Number of bands in calculation: 20 Bands to converge: 15 lowest bands Number of valence electrons: 18 ... initialized Initializing position-dependent things. Creating initial wave functions: 17 bands from LCAO basis set 3 bands from random numbers 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 13:55:26 +1.11 -20.198230 0 iter: 2 13:56:08 +0.40 -20.238672 0 iter: 3 13:56:49 -0.08 -20.241961 0 iter: 4 13:57:30 -0.67 -20.242892 0 iter: 5 13:58:12 -1.30 -20.243346 0 iter: 6 13:58:53 -1.83 -20.243605 0 iter: 7 13:59:35 -2.26 -20.243764 0 iter: 8 14:00:16 -2.59 -20.243864 0 iter: 9 14:00:58 -2.83 -20.243929 0 iter: 10 14:01:40 -3.01 -20.243971 0 iter: 11 14:02:21 -3.18 -20.243998 0 iter: 12 14:03:02 -3.32 -20.244016 0 iter: 13 14:03:44 -3.47 -20.244028 0 iter: 14 14:04:25 -3.60 -20.244035 0 iter: 15 14:05:07 -3.74 -20.244040 0 iter: 16 14:05:48 -3.89 -20.244043 0 iter: 17 14:06:30 -4.04 -20.244045 0 iter: 18 14:07:11 -4.18 -20.244046 0 iter: 19 14:07:55 -4.33 -20.244047 0 iter: 20 14:08:36 -4.48 -20.244048 0 iter: 21 14:09:17 -4.63 -20.244048 0 iter: 22 14:09:59 -4.77 -20.244048 0 iter: 23 14:10:40 -4.92 -20.244048 0 iter: 24 14:11:22 -5.06 -20.244049 0 iter: 25 14:12:03 -5.20 -20.244049 0 iter: 26 14:12:45 -5.35 -20.244049 0 iter: 27 14:13:26 -5.49 -20.244049 0 iter: 28 14:14:08 -5.63 -20.244049 0 iter: 29 14:14:49 -5.78 -20.244049 0 iter: 30 14:15:30 -5.93 -20.244049 0 iter: 31 14:16:12 -6.08 -20.244049 0 iter: 32 14:16:53 -6.22 -20.244049 0 iter: 33 14:17:35 -6.36 -20.244049 0 iter: 34 14:18:16 -6.51 -20.244049 0 iter: 35 14:18:57 -6.66 -20.244049 0 iter: 36 14:19:39 -6.81 -20.244049 0 iter: 37 14:20:20 -6.95 -20.244049 0 iter: 38 14:21:02 -7.10 -20.244049 0 iter: 39 14:21:43 -7.24 -20.244049 0 iter: 40 14:22:25 -7.39 -20.244049 0 iter: 41 14:23:07 -7.54 -20.244049 0 Converged after 41 iterations. Dipole moment: (0.713115, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -131864.447981) Kinetic: -2.427090 Potential: -4.651996 External: +0.000000 XC: -13.864359 Entropy (-ST): -0.000000 Local: +0.699396 -------------------------- Free energy: -20.244049 Extrapolated: -20.244049 Fixed Fermi level: 2.45942 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 7 0.60668 0.01653 0 8 0.87940 0.01653 0 9 3.78071 0.00000 0 10 4.25315 0.00000 1 7 -0.03492 0.01653 1 8 0.95776 0.01653 1 9 3.78239 0.00000 1 10 4.17397 0.00000 Gap: 1.832 eV Transition (v -> c): (s=0, k=60, n=8, [0.00, 0.00, 0.00]) -> (s=0, k=31, n=9, [-0.27, 0.36, 0.00]) Writing to MoS2_gs.gpw (mode='all') Input parameters: kpts: {npoints: 50, path: GMKG} 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: Fixed Fermi level 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): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 50 k-points 50 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 0.02000000 1: 0.02941176 0.00000000 0.00000000 0.02000000 2: 0.05882353 0.00000000 0.00000000 0.02000000 3: 0.08823529 0.00000000 0.00000000 0.02000000 4: 0.11764706 0.00000000 0.00000000 0.02000000 5: 0.14705882 0.00000000 0.00000000 0.02000000 6: 0.17647059 0.00000000 0.00000000 0.02000000 7: 0.20588235 0.00000000 0.00000000 0.02000000 8: 0.23529412 0.00000000 0.00000000 0.02000000 9: 0.26470588 0.00000000 0.00000000 0.02000000 ... 49: 0.00000000 0.00000000 0.00000000 0.02000000 Wave functions: Plane wave expansion Cutoff energy: 700.000 eV Number of coefficients (min, max): 3897, 3978 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) No density mixing XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 415.51 MiB Calculator: 113.82 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: 97.13 MiB Arrays psit_nG: 60.70 MiB Eigensolver: 1.58 MiB Projections: 0.67 MiB Projectors: 30.07 MiB PW-descriptor: 4.10 MiB Total number of cores used: 1 Number of atoms: 3 Number of atomic orbitals: 17 Number of bands in calculation: 20 Bands to converge: 15 lowest bands Number of valence electrons: 18 ... initialized Initializing position-dependent things. Creating initial wave functions: 17 bands from LCAO basis set 3 bands from random numbers 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 14:24:02 +1.09 -19.424417 0 iter: 2 14:24:18 +0.37 -19.464266 0 iter: 3 14:24:35 -0.19 -19.467507 0 iter: 4 14:24:52 -0.73 -19.468446 0 iter: 5 14:25:09 -1.30 -19.468911 0 iter: 6 14:25:26 -1.84 -19.469180 0 iter: 7 14:25:43 -2.30 -19.469344 0 iter: 8 14:26:00 -2.65 -19.469448 0 iter: 9 14:26:18 -2.91 -19.469515 0 iter: 10 14:26:35 -3.11 -19.469557 0 iter: 11 14:26:52 -3.28 -19.469585 0 iter: 12 14:27:09 -3.42 -19.469603 0 iter: 13 14:27:26 -3.57 -19.469614 0 iter: 14 14:27:43 -3.71 -19.469622 0 iter: 15 14:28:01 -3.86 -19.469626 0 iter: 16 14:28:18 -4.01 -19.469630 0 iter: 17 14:28:35 -4.16 -19.469632 0 iter: 18 14:28:52 -4.30 -19.469633 0 iter: 19 14:29:09 -4.44 -19.469634 0 iter: 20 14:29:26 -4.59 -19.469634 0 iter: 21 14:29:44 -4.73 -19.469634 0 iter: 22 14:30:01 -4.88 -19.469635 0 iter: 23 14:30:18 -5.02 -19.469635 0 iter: 24 14:30:35 -5.17 -19.469635 0 iter: 25 14:30:52 -5.32 -19.469635 0 iter: 26 14:31:09 -5.46 -19.469635 0 iter: 27 14:31:26 -5.61 -19.469635 0 iter: 28 14:31:44 -5.75 -19.469635 0 iter: 29 14:32:01 -5.89 -19.469635 0 iter: 30 14:32:18 -6.04 -19.469635 0 iter: 31 14:32:35 -6.18 -19.469635 0 iter: 32 14:32:52 -6.34 -19.469635 0 iter: 33 14:33:10 -6.49 -19.469635 0 iter: 34 14:33:27 -6.63 -19.469635 0 iter: 35 14:33:44 -6.78 -19.469635 0 iter: 36 14:34:01 -6.92 -19.469635 0 iter: 37 14:34:18 -7.06 -19.469635 0 iter: 38 14:34:36 -7.21 -19.469635 0 iter: 39 14:34:53 -7.35 -19.469635 0 iter: 40 14:35:10 -7.49 -19.469635 0 Converged after 40 iterations. Dipole moment: (0.713115, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -131864.447981) Kinetic: -1.652677 Potential: -4.651996 External: +0.000000 XC: -13.864359 Entropy (-ST): -0.000000 Local: +0.699396 -------------------------- Free energy: -19.469635 Extrapolated: -19.469635 Fixed Fermi level: 2.45942 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 7 0.11698 0.04000 0 8 1.52015 0.04000 0 9 4.35160 0.00000 0 10 4.35160 0.00000 1 7 0.20151 0.04000 1 8 1.51496 0.04000 1 9 4.33024 0.00000 1 10 4.37486 0.00000 Gap: 1.688 eV Transition (v -> c): (s=0, k=27, n=8, [0.33, -0.33, 0.00]) -> (s=0, k=27, n=9, [0.33, -0.33, 0.00]) Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 1.205 0.005 0.0% | Atomic: 0.675 0.004 0.0% | XC Correction: 0.671 0.671 0.0% | Calculate atomic Hamiltonians: 0.023 0.023 0.0% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.003 0.003 0.0% | XC 3D grid: 0.499 0.499 0.0% | LCAO initialization: 30.486 0.511 0.0% | LCAO eigensolver: 0.923 0.005 0.0% | Calculate projections: 0.006 0.006 0.0% | DenseAtomicCorrection: 0.021 0.021 0.0% | Distribute overlap matrix: 0.002 0.002 0.0% | Orbital Layouts: 0.037 0.037 0.0% | Potential matrix: 0.455 0.455 0.0% | Sum over cells: 0.395 0.395 0.0% | LCAO to grid: 27.914 27.914 0.9% | Set positions (LCAO WFS): 1.139 0.171 0.0% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.509 0.509 0.0% | ST tci: 0.405 0.405 0.0% | mktci: 0.053 0.053 0.0% | PWDescriptor: 0.216 0.216 0.0% | Redistribute: 0.000 0.000 0.0% | SCF-cycle: 2660.101 0.997 0.0% | Davidson: 2626.763 445.003 13.9% |-----| Apply H: 474.301 468.873 14.6% |-----| HMM T: 5.428 5.428 0.2% | Subspace diag: 597.082 1.278 0.0% | calc_h_matrix: 514.350 40.606 1.3% || Apply H: 473.744 468.353 14.6% |-----| HMM T: 5.390 5.390 0.2% | diagonalize: 3.260 3.260 0.1% | rotate_psi: 78.193 78.193 2.4% || calc. matrices: 942.509 163.029 5.1% |-| Apply H: 779.479 769.655 24.0% |---------| HMM T: 9.824 9.824 0.3% | diagonalize: 21.940 21.940 0.7% | rotate_psi: 145.928 145.928 4.6% |-| Density: 13.952 0.001 0.0% | Atomic density matrices: 0.066 0.066 0.0% | Mix: 0.788 0.788 0.0% | Multipole moments: 0.004 0.004 0.0% | Pseudo density: 13.093 12.952 0.4% | Symmetrize density: 0.141 0.141 0.0% | Hamiltonian: 14.743 0.055 0.0% | Atomic: 7.859 0.039 0.0% | XC Correction: 7.820 7.820 0.2% | Calculate atomic Hamiltonians: 0.259 0.259 0.0% | Communicate: 0.000 0.000 0.0% | Poisson: 0.031 0.031 0.0% | XC 3D grid: 6.540 6.540 0.2% | Orthonormalize: 3.648 0.027 0.0% | calc_s_matrix: 0.463 0.463 0.0% | inverse-cholesky: 0.119 0.119 0.0% | projections: 2.145 2.145 0.1% | rotate_psi_s: 0.894 0.894 0.0% | Set symmetry: 0.013 0.013 0.0% | Other: 511.405 511.405 16.0% |-----| ----------------------------------------------------------- Total: 3203.428 100.0% Memory usage: 415.51 MiB Date: Mon Oct 28 14:43:07 2019