___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node061.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 10:08:51 2021 Arch: x86_64 Pid: 11266 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 0x2b29b0b70990> 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 0x2b29b0b70990> Memory estimate: Process memory now: 74.05 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 10:10:25 -31.071522 iter: 2 10:11:56 +2.49 -0.97 -63.619206 iter: 3 10:13:18 +0.91 -0.74 -64.824125 iter: 4 10:14:38 -0.56 -0.67 -60.386458 iter: 5 10:16:02 -1.51 -1.38 -60.392602 iter: 6 10:17:22 -2.31 -1.29 -60.467090 iter: 7 10:18:45 -3.14 -2.42 -60.480498 iter: 8 10:20:05 -3.82 -2.20 -60.441817 iter: 9 10:21:25 -4.34 -2.84 -60.449884 iter: 10 10:22:41 -4.76 -3.44 -60.448279 iter: 11 10:23:58 -4.95 -4.24 -60.448110 iter: 12 10:25:06 -5.20 -5.80 -60.448086 iter: 13 10:26:11 -5.31 -5.84 -60.448070 iter: 14 10:27:12 -5.51 -5.89 -60.448053 iter: 15 10:28:05 -5.61 -5.92 -60.448048 iter: 16 10:28:53 -5.80 -6.40 -60.448043 iter: 17 10:29:41 -5.87 -6.80 -60.448039 iter: 18 10:30:28 -6.05 -6.81 -60.448036 iter: 19 10:31:14 -6.10 -6.78 -60.448033 iter: 20 10:31:57 -6.26 -6.78 -60.448031 iter: 21 10:32:41 -6.29 -6.74 -60.448030 iter: 22 10:33:24 -6.45 -6.80 -60.448028 iter: 23 10:34:08 -6.45 -6.77 -60.448027 iter: 24 10:34:51 -6.60 -6.78 -60.448026 iter: 25 10:35:33 -6.57 -6.76 -60.448026 iter: 26 10:36:15 -6.72 -6.81 -60.448025 iter: 27 10:36:58 -6.66 -6.77 -60.448024 iter: 28 10:37:40 -6.81 -6.79 -60.448024 iter: 29 10:38:23 -6.75 -6.71 -60.448023 iter: 30 10:39:05 -6.89 -6.87 -60.448023 iter: 31 10:39:47 -6.82 -6.89 -60.448023 iter: 32 10:40:29 -6.96 -6.94 -60.448022 iter: 33 10:41:11 -6.89 -6.96 -60.448022 iter: 34 10:41:53 -7.02 -7.07 -60.448021 iter: 35 10:42:35 -6.96 -7.20 -60.448021 iter: 36 10:43:16 -7.08 -7.29 -60.448021 iter: 37 10:43:58 -7.02 -7.36 -60.448021 iter: 38 10:44:40 -7.13 -7.39 -60.448020 iter: 39 10:45:21 -7.07 -7.42 -60.448020 iter: 40 10:46:03 -7.18 -7.51 -60.448020 iter: 41 10:46:45 -7.13 -7.55 -60.448020 iter: 42 10:47:27 -7.23 -7.50 -60.448019 iter: 43 10:48:09 -7.17 -7.42 -60.448019 iter: 44 10:48:50 -7.27 -7.39 -60.448019 iter: 45 10:49:33 -7.22 -7.33 -60.448019 iter: 46 10:50:15 -7.32 -7.30 -60.448019 iter: 47 10:50:57 -7.27 -7.25 -60.448018 iter: 48 10:51:39 -7.36 -7.18 -60.448018 iter: 49 10:52:21 -7.31 -7.18 -60.448018 iter: 50 10:53:03 -7.40 -7.15 -60.448018 Converged after 50 iterations. Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +297.571200 Potential: +1.826133 External: -6.954791 XC: -104.944648 Entropy (-ST): -495.891822 Local: +0.000000 -------------------------- Free energy: -308.393929 Extrapolated: -60.448018 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 1.64007 0.00066 0 6 2.38571 0.00063 0 7 3.13136 0.00060 0 8 4.08733 0.00057 1 5 1.43729 0.00066 1 6 2.18294 0.00064 1 7 2.92858 0.00061 1 8 4.53455 0.00055 Fermi level: -9.96026 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.120 0.076 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: 0.001 0.001 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.002 0.002 0.0% | XC 3D grid: 0.040 0.040 0.0% | LCAO initialization: 7.940 0.410 0.0% | LCAO eigensolver: 0.005 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: 0.001 0.001 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.001 0.001 0.0% | LCAO to grid: 7.513 7.513 0.3% | Set positions (LCAO WFS): 0.011 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: 0.008 0.008 0.0% | ST tci: 0.000 0.000 0.0% | mktci: 0.001 0.001 0.0% | PWDescriptor: 0.053 0.053 0.0% | SCF-cycle: 2644.186 43.860 1.7% || CG: 2237.119 103.422 3.9% |-| Apply H: 345.683 341.555 12.9% |----| HMM T: 4.128 4.128 0.2% | CG: orthonormalize: 264.326 134.290 5.1% |-| CG: overlap: 129.382 129.382 4.9% |-| CG: overlap2: 0.653 0.653 0.0% | Subspace diag: 1523.687 0.184 0.0% | calc_h_matrix: 915.620 203.848 7.7% |--| Apply H: 711.772 700.862 26.4% |----------| HMM T: 10.910 10.910 0.4% | diagonalize: 58.573 58.573 2.2% || rotate_psi: 549.311 549.311 20.7% |-------| Density: 354.396 0.001 0.0% | Atomic density matrices: 0.018 0.018 0.0% | Mix: 0.724 0.724 0.0% | Multipole moments: 0.004 0.004 0.0% | Pseudo density: 353.649 353.647 13.3% |----| Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 2.024 0.101 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: 0.109 0.109 0.0% | Poisson: 0.061 0.061 0.0% | XC 3D grid: 1.709 1.709 0.1% | Orthonormalize: 6.787 0.007 0.0% | calc_s_matrix: 2.107 2.107 0.1% | inverse-cholesky: 0.505 0.505 0.0% | projections: 0.005 0.005 0.0% | rotate_psi_s: 4.163 4.163 0.2% | Set symmetry: 0.066 0.066 0.0% | Other: 0.163 0.163 0.0% | ----------------------------------------------------------- Total: 2652.528 100.0% Memory usage: 317.26 MiB Date: Sat Aug 7 10:53:04 2021