___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node053.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 12:38:58 2021 Arch: x86_64 Pid: 12300 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 0x2adefc2edb90> h: 0.15 kpts: {gamma: False, size: (12, 12, 12)} mode: {ecut: 440.00000000000006, gammacentered: False, name: pw} nbands: 280 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 0x2adefc2edb90> Memory estimate: Process memory now: 73.93 MiB Calculator: 284.68 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: 275.81 MiB Arrays psit_nG: 267.67 MiB Eigensolver: 6.34 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: 280 Number of valence electrons: 14 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 280 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 12:43:46 -38.163896 iter: 2 12:47:24 +2.40 -1.18 -59.343455 iter: 3 12:51:00 +0.34 -1.00 -59.476699 iter: 4 12:54:48 -1.39 -0.95 -59.628708 iter: 5 12:58:34 -2.42 -1.87 -59.631283 iter: 6 13:02:23 -3.23 -2.26 -59.632137 iter: 7 13:06:12 -4.01 -2.56 -59.631848 iter: 8 13:09:54 -4.59 -2.47 -59.632970 iter: 9 13:13:24 -5.24 -5.15 -59.632960 iter: 10 13:16:43 -5.67 -5.13 -59.632950 iter: 11 13:19:51 -5.92 -6.30 -59.632945 iter: 12 13:22:53 -6.15 -6.33 -59.632942 iter: 13 13:25:37 -6.27 -7.38 -59.632939 iter: 14 13:28:01 -6.43 -7.42 -59.632937 iter: 15 13:30:14 -6.51 -7.68 -59.632936 iter: 16 13:32:23 -6.66 -7.81 -59.632934 iter: 17 13:34:29 -6.72 -7.81 -59.632933 iter: 18 13:36:32 -6.86 -7.81 -59.632933 iter: 19 13:38:33 -6.91 -7.77 -59.632932 iter: 20 13:40:31 -7.04 -7.90 -59.632932 iter: 21 13:42:27 -7.08 -8.02 -59.632931 iter: 22 13:44:21 -7.20 -8.06 -59.632931 iter: 23 13:46:14 -7.23 -8.07 -59.632931 iter: 24 13:48:06 -7.35 -8.02 -59.632930 iter: 25 13:49:57 -7.37 -8.08 -59.632930 iter: 26 13:51:48 -7.48 -8.06 -59.632930 Converged after 26 iterations. Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +300.357049 Potential: +0.180997 External: -6.568875 XC: -104.907103 Entropy (-ST): -497.389997 Local: +0.000000 -------------------------- Free energy: -308.327928 Extrapolated: -59.632930 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 2.77165 0.00061 0 6 2.78087 0.00061 0 7 3.51730 0.00058 0 8 3.52652 0.00058 1 5 2.16664 0.00063 1 6 2.91229 0.00061 1 7 3.62978 0.00058 1 8 3.65793 0.00058 Fermi level: -10.09553 Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.149 0.089 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: 0.009 0.009 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.048 0.048 0.0% | LCAO initialization: 17.232 0.835 0.0% | LCAO eigensolver: 0.007 0.002 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.001 0.001 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.002 0.002 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.001 0.001 0.0% | LCAO to grid: 16.377 16.377 0.4% | Set positions (LCAO WFS): 0.014 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: 0.011 0.011 0.0% | ST tci: 0.000 0.000 0.0% | mktci: 0.002 0.002 0.0% | PWDescriptor: 0.053 0.053 0.0% | SCF-cycle: 4352.587 109.060 2.5% || CG: 3820.190 189.725 4.3% |-| Apply H: 687.633 678.902 15.5% |-----| HMM T: 8.731 8.731 0.2% | CG: orthonormalize: 764.954 401.787 9.2% |---| CG: overlap: 361.703 361.703 8.3% |--| CG: overlap2: 1.464 1.464 0.0% | Subspace diag: 2177.878 0.134 0.0% | calc_h_matrix: 1149.662 337.283 7.7% |--| Apply H: 812.379 797.210 18.2% |------| HMM T: 15.169 15.169 0.3% | diagonalize: 137.318 137.318 3.1% || rotate_psi: 890.764 890.764 20.4% |-------| Density: 394.126 0.001 0.0% | Atomic density matrices: 0.015 0.015 0.0% | Mix: 0.471 0.471 0.0% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 393.637 393.635 9.0% |---| Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 1.468 0.070 0.0% | Atomic: 0.011 0.011 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.022 0.022 0.0% | Communicate: 0.065 0.065 0.0% | Poisson: 0.038 0.038 0.0% | XC 3D grid: 1.262 1.262 0.0% | Orthonormalize: 27.742 0.010 0.0% | calc_s_matrix: 7.968 7.968 0.2% | inverse-cholesky: 2.603 2.603 0.1% | projections: 0.007 0.007 0.0% | rotate_psi_s: 17.153 17.153 0.4% | Set symmetry: 0.070 0.070 0.0% | Other: 0.300 0.300 0.0% | ----------------------------------------------------------- Total: 4370.391 100.0% Memory usage: 410.34 MiB Date: Sat Aug 7 13:51:48 2021