___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.0 |___|_| User: supas311@node053.adm.cluster.rz.uni-kiel.de Date: Sat Aug 7 18:02:28 2021 Arch: x86_64 Pid: 13068 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 0x2b4e2bfad950> 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 0x2b4e2bfad950> XC parameters: MGGA_X_SCAN+MGGA_C_SCAN with 2 nearest neighbor stencil Memory estimate: Process memory now: 74.70 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 18:07:18 -27.209791 iter: 2 18:13:06 +2.49 -1.22 -52.878060 iter: 3 18:18:13 +0.92 -1.03 -53.369454 iter: 4 18:23:13 -0.59 -0.97 -53.788455 iter: 5 18:28:32 -1.61 -1.41 -53.853188 iter: 6 18:33:48 -2.51 -2.15 -53.843807 iter: 7 18:39:02 -3.30 -2.07 -53.848120 iter: 8 18:43:55 -3.80 -2.26 -53.853510 iter: 9 18:48:50 -4.31 -2.80 -53.855993 iter: 10 18:53:42 -4.76 -3.24 -53.854772 iter: 11 18:58:44 -5.01 -4.54 -53.854803 iter: 12 19:03:34 -5.20 -4.66 -53.854803 iter: 13 19:08:02 -5.32 -4.99 -53.854792 iter: 14 19:13:02 -5.48 -4.99 -53.854776 iter: 15 19:17:28 -5.56 -4.96 -53.854755 iter: 16 19:21:39 -5.71 -5.82 -53.854747 iter: 17 19:25:10 -5.77 -6.10 -53.854740 iter: 18 19:28:19 -5.90 -6.15 -53.854736 iter: 19 19:31:25 -5.95 -6.43 -53.854731 iter: 20 19:34:19 -6.07 -6.66 -53.854727 iter: 21 19:37:12 -6.10 -6.70 -53.854725 iter: 22 19:40:01 -6.23 -6.80 -53.854722 iter: 23 19:42:50 -6.25 -6.85 -53.854720 iter: 24 19:45:37 -6.37 -6.95 -53.854719 iter: 25 19:48:23 -6.38 -6.98 -53.854717 iter: 26 19:51:07 -6.50 -7.04 -53.854716 iter: 27 19:53:52 -6.51 -7.06 -53.854715 iter: 28 19:56:35 -6.63 -7.16 -53.854714 iter: 29 19:59:19 -6.63 -7.47 -53.854713 iter: 30 20:02:02 -6.75 -7.47 -53.854712 iter: 31 20:04:44 -6.74 -7.33 -53.854712 iter: 32 20:07:27 -6.87 -7.39 -53.854711 iter: 33 20:10:08 -6.85 -7.30 -53.854711 iter: 34 20:12:49 -6.97 -7.23 -53.854710 iter: 35 20:15:31 -6.95 -7.24 -53.854710 iter: 36 20:18:13 -7.06 -7.20 -53.854709 iter: 37 20:20:55 -7.04 -7.19 -53.854709 iter: 38 20:23:36 -7.15 -7.11 -53.854709 iter: 39 20:26:17 -7.13 -7.15 -53.854709 iter: 40 20:28:58 -7.24 -7.15 -53.854708 iter: 41 20:31:38 -7.23 -7.10 -53.854708 iter: 42 20:34:17 -7.34 -7.10 -53.854708 iter: 43 20:36:57 -7.33 -7.11 -53.854708 iter: 44 20:39:38 -7.44 -7.03 -53.854708 Converged after 44 iterations. Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = 0.000000) Kinetic: +294.414938 Potential: +0.196234 External: -6.839876 XC: -96.138365 Entropy (-ST): -490.975278 Local: +0.000000 -------------------------- Free energy: -299.342346 Extrapolated: -53.854708 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 5 3.15111 0.00062 0 6 3.16279 0.00062 0 7 3.91360 0.00059 0 8 3.92525 0.00059 1 5 2.53647 0.00064 1 6 3.29891 0.00061 1 7 4.02580 0.00059 1 8 4.06135 0.00059 Fermi level: -9.47200 No gap Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.437 0.092 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: 0.339 0.339 0.0% | LCAO initialization: 11.659 0.575 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: 11.063 11.063 0.1% | 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: 9417.651 149.517 1.6% || CG: 6998.318 150.028 1.6% || Apply H: 2110.423 2104.018 22.3% |--------| HMM T: 6.405 6.405 0.1% | CG: orthonormalize: 366.952 187.146 2.0% || CG: overlap: 178.935 178.935 1.9% || CG: overlap2: 0.872 0.872 0.0% | Subspace diag: 4370.915 0.214 0.0% | calc_h_matrix: 3799.627 208.452 2.2% || Apply H: 3591.175 3578.552 37.9% |--------------| HMM T: 12.623 12.623 0.1% | diagonalize: 66.726 66.726 0.7% | rotate_psi: 504.348 504.348 5.3% |-| Density: 428.847 0.001 0.0% | Atomic density matrices: 0.024 0.024 0.0% | Mix: 0.741 0.741 0.0% | Multipole moments: 0.004 0.004 0.0% | Pseudo density: 428.076 428.074 4.5% |-| Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 1831.893 0.132 0.0% | Atomic: 0.024 0.024 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.053 0.053 0.0% | Communicate: 0.268 0.268 0.0% | Poisson: 0.064 0.064 0.0% | XC 3D grid: 1831.352 1831.352 19.4% |-------| Orthonormalize: 9.075 0.010 0.0% | calc_s_matrix: 2.854 2.854 0.0% | inverse-cholesky: 0.688 0.688 0.0% | projections: 0.008 0.008 0.0% | rotate_psi_s: 5.515 5.515 0.1% | Set symmetry: 0.068 0.068 0.0% | Other: 0.320 0.320 0.0% | ----------------------------------------------------------- Total: 9430.188 100.0% Memory usage: 326.61 MiB Date: Sat Aug 7 20:39:39 2021