___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node062.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 17:58:58 2021 Arch: x86_64 Pid: 22065 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 0x2abb6efe8950> 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 0x2abb6efe8950> XC parameters: MGGA_X_SCAN+MGGA_C_SCAN with 2 nearest neighbor stencil Memory estimate: Process memory now: 74.70 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 18:06:05 -40.562989 iter: 2 18:12:42 +2.43 -0.91 -56.494616 iter: 3 18:19:23 +0.35 -0.75 -57.227690 iter: 4 18:26:01 -1.36 -0.67 -53.889908 iter: 5 18:32:45 -2.27 -1.14 -53.735510 iter: 6 18:39:09 -3.13 -1.38 -53.906915 iter: 7 18:45:47 -3.87 -2.21 -53.948700 iter: 8 18:52:15 -4.53 -1.98 -53.889177 iter: 9 18:58:54 -5.23 -3.31 -53.893477 iter: 10 19:05:32 -5.75 -2.83 -53.890714 iter: 11 19:11:36 -5.75 -3.02 -53.882027 iter: 12 19:17:46 -6.27 -3.17 -53.883545 iter: 13 19:24:04 -6.28 -3.46 -53.885310 iter: 14 19:30:17 -6.57 -4.87 -53.885378 iter: 15 19:36:27 -6.57 -5.11 -53.885680 iter: 16 19:42:07 -6.81 -4.32 -53.885498 iter: 17 19:47:21 -6.80 -4.89 -53.885506 iter: 18 19:52:52 -7.04 -4.82 -53.885383 iter: 19 19:57:37 -7.02 -5.10 -53.885423 iter: 20 20:02:33 -7.26 -6.97 -53.885427 iter: 21 20:06:45 -7.21 -6.15 -53.885426 iter: 22 20:10:41 -7.47 -6.18 -53.885422 Converged after 22 iterations. Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +293.025232 Potential: +1.879239 External: -7.055246 XC: -96.063838 Entropy (-ST): -491.341617 Local: +0.000000 -------------------------- Free energy: -299.556231 Extrapolated: -53.885422 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 1.94296 0.00067 0 6 2.70802 0.00064 0 7 3.47307 0.00061 0 8 4.52980 0.00057 1 5 1.74203 0.00068 1 6 2.50674 0.00065 1 7 3.27144 0.00062 1 8 4.98001 0.00056 Fermi level: -9.35361 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.307 0.066 0.0% | Atomic: 0.000 0.000 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.000 0.000 0.0% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.239 0.239 0.0% | LCAO initialization: 13.532 0.675 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: 12.844 12.844 0.2% | 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: 7889.018 160.066 2.0% || CG: 6350.224 163.544 2.1% || Apply H: 2495.262 2487.324 31.5% |------------| HMM T: 7.938 7.938 0.1% | CG: orthonormalize: 676.829 352.049 4.5% |-| CG: overlap: 323.572 323.572 4.1% |-| CG: overlap2: 1.209 1.209 0.0% | Subspace diag: 3014.588 0.088 0.0% | calc_h_matrix: 2364.411 218.996 2.8% || Apply H: 2145.415 2136.868 27.0% |----------| HMM T: 8.547 8.547 0.1% | diagonalize: 88.586 88.586 1.1% | rotate_psi: 561.504 561.504 7.1% |--| Density: 246.707 0.001 0.0% | Atomic density matrices: 0.008 0.008 0.0% | Mix: 0.303 0.303 0.0% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 246.394 246.393 3.1% || Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 1112.613 0.054 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.022 0.022 0.0% | Communicate: 0.120 0.120 0.0% | Poisson: 0.028 0.028 0.0% | XC 3D grid: 1112.379 1112.379 14.1% |-----| Orthonormalize: 19.407 0.009 0.0% | calc_s_matrix: 5.569 5.569 0.1% | inverse-cholesky: 1.933 1.933 0.0% | projections: 0.006 0.006 0.0% | rotate_psi_s: 11.890 11.890 0.2% | Set symmetry: 0.060 0.060 0.0% | Other: 0.196 0.196 0.0% | ----------------------------------------------------------- Total: 7903.151 100.0% Memory usage: 418.32 MiB Date: Sat Aug 7 20:10:41 2021