___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node061.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 12:16:06 2021 Arch: x86_64 Pid: 11675 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 0x2ab552826b50> 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 0x2ab552826b50> Memory estimate: Process memory now: 74.00 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 12:19:54 -41.591742 iter: 2 12:22:45 +2.41 -0.91 -63.409145 iter: 3 12:25:37 +0.34 -0.74 -64.708328 iter: 4 12:28:33 -1.37 -0.65 -60.439480 iter: 5 12:31:27 -2.30 -0.94 -60.006561 iter: 6 12:34:30 -3.30 -1.96 -60.099691 iter: 7 12:37:24 -4.09 -2.00 -60.054136 iter: 8 12:40:23 -4.89 -2.81 -60.045133 iter: 9 12:43:15 -5.42 -3.16 -60.048198 iter: 10 12:46:11 -5.79 -3.72 -60.048082 iter: 11 12:48:43 -6.03 -5.36 -60.048073 iter: 12 12:51:12 -6.17 -5.91 -60.048069 iter: 13 12:53:31 -6.34 -6.05 -60.048068 iter: 14 12:55:33 -6.44 -6.08 -60.048065 iter: 15 12:57:26 -6.58 -6.22 -60.048064 iter: 16 12:59:11 -6.67 -6.25 -60.048063 iter: 17 13:00:54 -6.81 -7.47 -60.048062 iter: 18 13:02:35 -6.90 -7.48 -60.048062 iter: 19 13:04:14 -7.03 -7.42 -60.048061 iter: 20 13:05:51 -7.11 -7.73 -60.048061 iter: 21 13:07:28 -7.24 -7.86 -60.048061 iter: 22 13:09:04 -7.31 -7.89 -60.048060 iter: 23 13:10:39 -7.43 -8.13 -60.048060 Converged after 23 iterations. Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +298.488706 Potential: +1.825030 External: -6.952691 XC: -104.944438 Entropy (-ST): -496.929335 Local: +0.000000 -------------------------- Free energy: -308.512728 Extrapolated: -60.048060 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 1.63966 0.00066 0 6 2.38531 0.00063 0 7 3.13096 0.00060 0 8 4.08759 0.00057 1 5 1.43694 0.00066 1 6 2.18258 0.00064 1 7 2.92823 0.00061 1 8 4.53475 0.00055 Fermi level: -9.97107 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.115 0.058 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: 0.022 0.022 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.032 0.032 0.0% | LCAO initialization: 12.048 0.610 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: 11.425 11.425 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: 0.043 0.043 0.0% | SCF-cycle: 3260.654 69.006 2.1% || CG: 2920.007 136.006 4.2% |-| Apply H: 494.875 488.504 14.9% |-----| HMM T: 6.372 6.372 0.2% | CG: orthonormalize: 652.798 334.700 10.2% |---| CG: overlap: 316.885 316.885 9.7% |---| CG: overlap2: 1.213 1.213 0.0% | Subspace diag: 1636.327 0.091 0.0% | calc_h_matrix: 790.183 270.773 8.3% |--| Apply H: 519.410 509.833 15.6% |-----| HMM T: 9.577 9.577 0.3% | diagonalize: 91.323 91.323 2.8% || rotate_psi: 754.730 754.730 23.1% |--------| Density: 247.332 0.001 0.0% | Atomic density matrices: 0.009 0.009 0.0% | Mix: 0.307 0.307 0.0% | Multipole moments: 0.001 0.001 0.0% | Pseudo density: 247.015 247.014 7.5% |--| Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 0.906 0.047 0.0% | Atomic: 0.006 0.006 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.016 0.016 0.0% | Communicate: 0.052 0.052 0.0% | Poisson: 0.027 0.027 0.0% | XC 3D grid: 0.759 0.759 0.0% | Orthonormalize: 23.403 0.009 0.0% | calc_s_matrix: 6.515 6.515 0.2% | inverse-cholesky: 1.926 1.926 0.1% | projections: 0.006 0.006 0.0% | rotate_psi_s: 14.947 14.947 0.5% | Set symmetry: 0.064 0.064 0.0% | Other: 0.181 0.181 0.0% | ----------------------------------------------------------- Total: 3273.106 100.0% Memory usage: 407.49 MiB Date: Sat Aug 7 13:10:39 2021