___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node061.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 17:55:28 2021 Arch: x86_64 Pid: 12396 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 0x2af9f7e6c9d0> 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: 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 0x2af9f7e6c9d0> XC parameters: MGGA_X_SCAN+MGGA_C_SCAN with 2 nearest neighbor stencil Memory estimate: Process memory now: 74.69 MiB Calculator: 187.20 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: 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 17:58:56 -29.873389 iter: 2 18:03:07 +2.51 -0.98 -56.660298 iter: 3 18:06:52 +0.92 -0.75 -57.407134 iter: 4 18:10:32 -0.57 -0.69 -54.197572 iter: 5 18:14:19 -1.44 -2.45 -54.129162 iter: 6 18:18:09 -2.26 -1.31 -54.113006 iter: 7 18:21:36 -2.43 -1.24 -54.309434 iter: 8 18:25:13 -3.51 -1.98 -54.282252 iter: 9 18:28:49 -4.29 -2.26 -54.267265 iter: 10 18:32:20 -4.48 -2.55 -54.246870 iter: 11 18:35:54 -4.99 -3.09 -54.251985 iter: 12 18:39:27 -5.17 -3.55 -54.254734 iter: 13 18:42:59 -5.38 -3.10 -54.252239 iter: 14 18:46:25 -5.49 -3.50 -54.250464 iter: 15 18:49:34 -5.68 -5.10 -54.250474 iter: 16 18:52:46 -5.79 -5.37 -54.250344 iter: 17 18:55:50 -5.93 -4.74 -54.250942 iter: 18 18:58:38 -6.01 -4.02 -54.250933 iter: 19 19:01:42 -6.15 -4.03 -54.250428 iter: 20 19:04:26 -6.19 -5.58 -54.250444 iter: 21 19:07:15 -6.36 -5.52 -54.250410 iter: 22 19:09:59 -6.38 -5.52 -54.250425 iter: 23 19:12:37 -6.51 -6.03 -54.250397 iter: 24 19:15:16 -6.51 -5.31 -54.250417 iter: 25 19:17:39 -6.62 -6.04 -54.250420 iter: 26 19:19:51 -6.62 -6.24 -54.250420 iter: 27 19:21:52 -6.72 -6.26 -54.250419 iter: 28 19:23:53 -6.71 -6.42 -54.250419 iter: 29 19:25:56 -6.81 -6.46 -54.250420 iter: 30 19:27:55 -6.76 -6.59 -54.250418 iter: 31 19:29:55 -6.89 -6.75 -54.250418 iter: 32 19:31:54 -6.87 -6.73 -54.250418 iter: 33 19:33:54 -6.94 -7.07 -54.250417 iter: 34 19:35:53 -6.97 -7.21 -54.250416 iter: 35 19:37:53 -7.05 -7.24 -54.250416 iter: 36 19:39:51 -7.06 -7.45 -54.250416 iter: 37 19:41:49 -7.13 -7.47 -54.250416 iter: 38 19:43:48 -7.14 -7.53 -54.250415 iter: 39 19:45:45 -7.20 -7.72 -54.250415 iter: 40 19:47:43 -7.23 -7.78 -54.250415 iter: 41 19:49:41 -7.27 -7.73 -54.250415 iter: 42 19:51:37 -7.30 -7.72 -54.250415 iter: 43 19:53:34 -7.34 -7.60 -54.250414 iter: 44 19:55:32 -7.37 -7.69 -54.250414 iter: 45 19:57:29 -7.40 -7.61 -54.250414 Converged after 45 iterations. Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +292.214118 Potential: +1.879671 External: -7.056060 XC: -96.082137 Entropy (-ST): -490.412011 Local: +0.000000 -------------------------- Free energy: -299.456420 Extrapolated: -54.250414 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 1.94044 0.00067 0 6 2.70561 0.00064 0 7 3.47077 0.00061 0 8 4.52570 0.00057 1 5 1.73933 0.00068 1 6 2.50415 0.00065 1 7 3.26896 0.00062 1 8 4.97614 0.00056 Fermi level: -9.34607 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.303 0.064 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: 0.003 0.003 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.234 0.234 0.0% | LCAO initialization: 7.918 0.406 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: 7.498 7.498 0.1% | 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: 0.039 0.039 0.0% | SCF-cycle: 7313.113 207.032 2.8% || CG: 5345.995 121.890 1.7% || Apply H: 1741.519 1736.350 23.7% |--------| HMM T: 5.169 5.169 0.1% | CG: orthonormalize: 294.751 149.522 2.0% || CG: overlap: 144.560 144.560 2.0% || CG: overlap2: 0.669 0.669 0.0% | Subspace diag: 3187.835 0.155 0.0% | calc_h_matrix: 2773.799 153.835 2.1% || Apply H: 2619.964 2610.855 35.7% |-------------| HMM T: 9.109 9.109 0.1% | diagonalize: 50.289 50.289 0.7% | rotate_psi: 363.592 363.592 5.0% |-| Density: 318.202 0.001 0.0% | Atomic density matrices: 0.016 0.016 0.0% | Mix: 0.652 0.652 0.0% | Multipole moments: 0.003 0.003 0.0% | Pseudo density: 317.530 317.528 4.3% |-| Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 1435.332 0.103 0.0% | Atomic: 0.017 0.016 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.036 0.036 0.0% | Communicate: 0.187 0.187 0.0% | Poisson: 0.055 0.055 0.0% | XC 3D grid: 1434.935 1434.935 19.6% |-------| Orthonormalize: 6.552 0.007 0.0% | calc_s_matrix: 2.075 2.075 0.0% | inverse-cholesky: 0.500 0.500 0.0% | projections: 0.005 0.005 0.0% | rotate_psi_s: 3.965 3.965 0.1% | Set symmetry: 0.052 0.052 0.0% | Other: 0.246 0.246 0.0% | ----------------------------------------------------------- Total: 7321.671 100.0% Memory usage: 325.98 MiB Date: Sat Aug 7 19:57:30 2021