___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node062.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 12:37:41 2021 Arch: x86_64 Pid: 21321 Python: 3.7.6 gpaw: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-gpaw-21.1.0-l6pv6javqj76nm3ukmocgmbrcirgf5f5/lib/python3.7/site-packages/gpaw _gpaw: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-gpaw-21.1.0-l6pv6javqj76nm3ukmocgmbrcirgf5f5/lib/python3.7/site-packages/ _gpaw.cpython-37m-x86_64-linux-gnu.so ase: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-ase-3.20.1-azsivi6agjcibomiwf4k7rrs6phvny64/lib/python3.7/site-packages/ase-3.20.1-py3.7.egg/ase (version 3.20.1) numpy: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-numpy-1.18.1-ibrwoeezjjmzo53fsrvueeko63kntmen/lib/python3.7/site-packages/numpy (version 1.18.1) scipy: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-scipy-1.4.1-eiukxzoybcdnbjoitkxv53ycwicxblzl/lib/python3.7/site-packages/scipy (version 1.4.1) libxc: 4.3.2 units: Angstrom and eV cores: 20 OpenMP: False OMP_NUM_THREADS: 20 Input parameters: charge: -14 eigensolver: cg external: <__main__.test_ext_potential_harmonic..HarmonicPotential object at 0x2b507ba2bb90> h: 0.15 kpts: {gamma: False, size: (12, 12, 12)} mode: {ecut: 440.00000000000006, gammacentered: False, name: pw} nbands: 180 occupations: {name: fermi-dirac, width: 12.528} xc: {kernel: LDA, type: LDA} System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Reference energy: 0.000000 Spin-paired calculation 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) 1728 k-points: 12 x 12 x 12 Monkhorst-Pack grid 864 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.04166667 -0.45833333 -0.45833333 2/1728 1: 0.04166667 -0.45833333 -0.37500000 2/1728 2: 0.04166667 -0.45833333 -0.29166667 2/1728 3: 0.04166667 -0.45833333 -0.20833333 2/1728 4: 0.04166667 -0.45833333 -0.12500000 2/1728 5: 0.04166667 -0.45833333 -0.04166667 2/1728 6: 0.04166667 -0.45833333 0.04166667 2/1728 7: 0.04166667 -0.45833333 0.12500000 2/1728 8: 0.04166667 -0.45833333 0.20833333 2/1728 9: 0.04166667 -0.45833333 0.29166667 2/1728 ... 863: 0.45833333 0.45833333 0.45833333 2/1728 Wave functions: Plane wave expansion Cutoff energy: 440.000 eV Number of coefficients (min, max): 1407, 1457 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 Fermi-Dirac: width=12.5280 eV Eigensolver CG(niter=4, rtol=3.0e-01) Densities: Coarse grid: 28*28*28 grid Fine grid: 56*56*56 grid Total Charge: -14.000000 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 56*56*56 grid Using the LDA Exchange-Correlation functional External potential: <__main__.test_ext_potential_harmonic..HarmonicPotential object at 0x2b507ba2bb90> Memory estimate: Process memory now: 74.08 MiB Calculator: 186.86 MiB Density: 6.03 MiB Arrays: 4.35 MiB Localized functions: 0.00 MiB Mixer: 1.67 MiB Hamiltonian: 2.85 MiB Arrays: 2.85 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.00 MiB Wavefunctions: 177.99 MiB Arrays psit_nG: 172.08 MiB Eigensolver: 4.12 MiB Projections: 0.00 MiB Projectors: 0.00 MiB PW-descriptor: 1.79 MiB Total number of cores used: 20 Parallelization over k-points: 20 Number of atoms: 0 Number of atomic orbitals: 0 Number of bands in calculation: 180 Number of valence electrons: 14 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 180 bands from random numbers .---------. /| | / | | * | | | | | | .---------. | / / |/ / *---------* Positions: Unit cell: periodic x y z points spacing 1. axis: yes 4.100000 0.000000 0.000000 28 0.1464 2. axis: yes 0.000000 4.100000 0.000000 28 0.1464 3. axis: yes 0.000000 0.000000 4.100000 28 0.1464 Lengths: 4.100000 4.100000 4.100000 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1464 log10-error: total iterations: time wfs density energy poisson iter: 1 12:39:17 -28.394503 iter: 2 12:40:52 +2.48 -1.20 -59.496902 iter: 3 12:42:17 +0.91 -1.01 -59.931359 iter: 4 12:43:40 -0.59 -0.96 -60.017723 iter: 5 12:45:08 -1.62 -1.44 -60.029396 iter: 6 12:46:36 -2.47 -2.06 -60.029338 iter: 7 12:48:05 -3.27 -2.22 -60.029169 iter: 8 12:49:31 -3.82 -2.26 -60.031008 iter: 9 12:50:58 -4.39 -4.10 -60.030895 iter: 10 12:52:23 -4.74 -5.02 -60.030837 iter: 11 12:53:35 -4.95 -5.27 -60.030802 iter: 12 12:54:45 -5.15 -6.08 -60.030776 iter: 13 12:55:47 -5.27 -6.09 -60.030757 iter: 14 12:56:44 -5.42 -6.13 -60.030743 iter: 15 12:57:37 -5.51 -6.40 -60.030733 iter: 16 12:58:27 -5.64 -6.96 -60.030724 iter: 17 12:59:17 -5.70 -6.89 -60.030718 iter: 18 13:00:05 -5.83 -6.78 -60.030712 iter: 19 13:00:52 -5.88 -6.79 -60.030708 iter: 20 13:01:38 -6.01 -6.74 -60.030704 iter: 21 13:02:23 -6.03 -6.71 -60.030701 iter: 22 13:03:09 -6.16 -6.69 -60.030699 iter: 23 13:03:53 -6.18 -6.70 -60.030697 iter: 24 13:04:38 -6.31 -6.67 -60.030695 iter: 25 13:05:22 -6.32 -6.65 -60.030693 iter: 26 13:06:07 -6.44 -6.60 -60.030692 iter: 27 13:06:51 -6.45 -6.67 -60.030691 iter: 28 13:07:36 -6.58 -6.67 -60.030690 iter: 29 13:08:20 -6.57 -6.64 -60.030689 iter: 30 13:09:03 -6.70 -6.66 -60.030688 iter: 31 13:09:47 -6.69 -6.63 -60.030688 iter: 32 13:10:31 -6.82 -6.60 -60.030687 iter: 33 13:11:14 -6.80 -6.65 -60.030687 iter: 34 13:11:57 -6.93 -6.63 -60.030686 iter: 35 13:12:41 -6.91 -6.65 -60.030686 iter: 36 13:13:24 -7.04 -6.65 -60.030685 iter: 37 13:14:07 -7.01 -6.64 -60.030685 iter: 38 13:14:50 -7.13 -6.62 -60.030685 iter: 39 13:15:33 -7.11 -6.65 -60.030685 iter: 40 13:16:15 -7.23 -6.65 -60.030684 iter: 41 13:16:58 -7.19 -6.63 -60.030684 iter: 42 13:17:41 -7.31 -6.65 -60.030684 iter: 43 13:18:23 -7.27 -6.65 -60.030684 iter: 44 13:19:06 -7.39 -6.63 -60.030684 iter: 45 13:19:48 -7.34 -6.69 -60.030684 iter: 46 13:20:30 -7.46 -6.66 -60.030684 Converged after 46 iterations. Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +299.447661 Potential: +0.181210 External: -6.572734 XC: -104.907467 Entropy (-ST): -496.358707 Local: +0.000000 -------------------------- Free energy: -308.210037 Extrapolated: -60.030684 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 2.77166 0.00061 0 6 2.78088 0.00061 0 7 3.51730 0.00058 0 8 3.52653 0.00058 1 5 2.16665 0.00063 1 6 2.91230 0.00061 1 7 3.62978 0.00058 1 8 3.65794 0.00058 Fermi level: -10.08488 Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.115 0.063 0.0% | Atomic: 0.000 0.000 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.001 0.001 0.0% | Communicate: 0.016 0.016 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.033 0.033 0.0% | LCAO initialization: 8.033 0.411 0.0% | LCAO eigensolver: 0.004 0.001 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.001 0.001 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.001 0.001 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.001 0.001 0.0% | LCAO to grid: 7.610 7.610 0.3% | Set positions (LCAO WFS): 0.009 0.001 0.0% | Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.007 0.007 0.0% | ST tci: 0.000 0.000 0.0% | mktci: 0.001 0.001 0.0% | PWDescriptor: 0.042 0.042 0.0% | SCF-cycle: 2560.658 97.772 3.8% |-| CG: 2114.985 101.237 3.9% |-| Apply H: 354.051 349.853 13.6% |----| HMM T: 4.198 4.198 0.2% | CG: orthonormalize: 264.472 137.109 5.3% |-| CG: overlap: 126.741 126.741 4.9% |-| CG: overlap2: 0.623 0.623 0.0% | Subspace diag: 1395.225 0.170 0.0% | calc_h_matrix: 851.805 181.072 7.0% |--| Apply H: 670.733 660.593 25.7% |---------| HMM T: 10.140 10.140 0.4% | diagonalize: 53.807 53.807 2.1% || rotate_psi: 489.443 489.443 19.1% |-------| Density: 339.023 0.001 0.0% | Atomic density matrices: 0.017 0.017 0.0% | Mix: 0.659 0.659 0.0% | Multipole moments: 0.003 0.003 0.0% | Pseudo density: 338.343 338.341 13.2% |----| Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 1.944 0.095 0.0% | Atomic: 0.014 0.014 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.029 0.029 0.0% | Communicate: 0.146 0.146 0.0% | Poisson: 0.058 0.058 0.0% | XC 3D grid: 1.603 1.603 0.1% | Orthonormalize: 6.933 0.007 0.0% | calc_s_matrix: 2.182 2.182 0.1% | inverse-cholesky: 0.520 0.520 0.0% | projections: 0.005 0.005 0.0% | rotate_psi_s: 4.219 4.219 0.2% | Set symmetry: 0.058 0.058 0.0% | Other: 0.137 0.137 0.0% | ----------------------------------------------------------- Total: 2569.043 100.0% Memory usage: 313.95 MiB Date: Sat Aug 7 13:20:30 2021