___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node057.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 18:22:30 2021 Arch: x86_64 Pid: 35237 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 0x2b39e3329bd0> 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: MGGA_X_SCAN+MGGA_C_SCAN, type: MGGA} 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 MGGA_X_SCAN+MGGA_C_SCAN Exchange-Correlation functional External potential: <__main__.test_ext_potential_harmonic..HarmonicPotential object at 0x2b39e3329bd0> XC parameters: MGGA_X_SCAN+MGGA_C_SCAN with 2 nearest neighbor stencil Memory estimate: Process memory now: 74.69 MiB Calculator: 285.02 MiB Density: 6.03 MiB Arrays: 4.35 MiB Localized functions: 0.00 MiB Mixer: 1.67 MiB Hamiltonian: 3.18 MiB Arrays: 2.85 MiB XC: 0.33 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 18:31:55 -37.148806 iter: 2 18:40:46 +2.42 -1.19 -52.829977 iter: 3 18:49:28 +0.34 -1.02 -52.892777 iter: 4 18:58:30 -1.24 -0.97 -53.484517 iter: 5 19:07:36 -2.48 -1.89 -53.491412 iter: 6 19:16:30 -3.25 -2.52 -53.498052 iter: 7 19:24:45 -3.74 -2.53 -53.484503 iter: 8 19:32:46 -4.09 -2.27 -53.495454 iter: 9 19:41:33 -5.17 -2.96 -53.493000 iter: 10 19:50:12 -5.75 -4.38 -53.493179 iter: 11 19:58:43 -6.02 -4.76 -53.493146 iter: 12 20:06:17 -6.24 -5.80 -53.493149 iter: 13 20:13:39 -6.34 -6.06 -53.493145 iter: 14 20:20:36 -6.51 -6.34 -53.493144 iter: 15 20:26:55 -6.58 -6.72 -53.493142 iter: 16 20:32:37 -6.73 -7.01 -53.493141 iter: 17 20:38:02 -6.78 -7.03 -53.493140 iter: 18 20:43:17 -6.92 -7.18 -53.493140 iter: 19 20:48:23 -6.97 -7.28 -53.493139 iter: 20 20:53:25 -7.10 -7.41 -53.493139 iter: 21 20:58:22 -7.15 -7.62 -53.493138 iter: 22 21:03:14 -7.27 -7.82 -53.493138 iter: 23 21:08:03 -7.31 -7.84 -53.493138 iter: 24 21:12:51 -7.43 -8.11 -53.493138 Converged after 24 iterations. Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +295.216930 Potential: +0.196080 External: -6.837197 XC: -96.120390 Entropy (-ST): -491.897121 Local: +0.000000 -------------------------- Free energy: -299.441698 Extrapolated: -53.493138 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 3.15398 0.00062 0 6 3.16567 0.00062 0 7 3.91636 0.00059 0 8 3.92802 0.00059 1 5 2.53944 0.00064 1 6 3.30177 0.00061 1 7 4.02854 0.00059 1 8 4.06409 0.00059 Fermi level: -9.47968 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.433 0.089 0.0% | Atomic: 0.001 0.001 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.002 0.002 0.0% | Communicate: 0.002 0.002 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.338 0.338 0.0% | LCAO initialization: 17.436 0.825 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: 16.591 16.591 0.2% | 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: 10202.370 349.828 3.4% || CG: 7896.686 186.249 1.8% || Apply H: 2746.346 2737.579 26.8% |----------| HMM T: 8.767 8.767 0.1% | CG: orthonormalize: 756.650 395.701 3.9% |-| CG: overlap: 359.361 359.361 3.5% || CG: overlap2: 1.588 1.588 0.0% | Subspace diag: 4207.440 0.124 0.0% | calc_h_matrix: 3313.578 293.954 2.9% || Apply H: 3019.624 3007.483 29.4% |-----------| HMM T: 12.141 12.141 0.1% | diagonalize: 122.930 122.930 1.2% | rotate_psi: 770.808 770.808 7.5% |--| Density: 366.289 0.001 0.0% | Atomic density matrices: 0.015 0.015 0.0% | Mix: 0.416 0.416 0.0% | Multipole moments: 0.003 0.003 0.0% | Pseudo density: 365.854 365.853 3.6% || Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 1564.161 0.072 0.0% | Atomic: 0.016 0.015 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.037 0.037 0.0% | Communicate: 0.285 0.285 0.0% | Poisson: 0.038 0.038 0.0% | XC 3D grid: 1563.714 1563.714 15.3% |-----| Orthonormalize: 25.406 0.012 0.0% | calc_s_matrix: 7.285 7.285 0.1% | inverse-cholesky: 2.520 2.520 0.0% | projections: 0.008 0.008 0.0% | rotate_psi_s: 15.582 15.582 0.2% | Set symmetry: 0.067 0.067 0.0% | Other: 0.265 0.265 0.0% | ----------------------------------------------------------- Total: 10220.624 100.0% Memory usage: 423.05 MiB Date: Sat Aug 7 21:12:51 2021