Scalar-relativistic atomic PBEsol calculation for Si (Silicon, Z=14) 450 radial gridpoints. |------------------------------------------------| |------------------------------------------------| Converged in 21 iterations. Energy contributions: ------------------------- Kinetic: +289.899409 XC: -20.091133 Potential: -559.087795 ------------------------- Total: -289.279519 state eigenvalue ekin rmax ----------------------------------------------- 1s^2.0 : -65.490639 92.548097 0.073 2s^2.0 : -5.112388 13.101822 0.455 2p^6.0 : -3.506784 12.236222 0.388 3s^2.0 : -0.395707 1.580685 1.787 3p^2.0 : -0.149082 1.010435 2.159 ----------------------------------------------- (units: Bohr and Hartree) Generating PAW setup Kinetic energy of the core from tauc = 285.3312221864318 Cutoffs: rc(s)=2.000 rc(p)=2.000 rc(d)=2.000 rc(vbar)=1.800 rc(comp)=2.000 rc(nct)=2.000 Kinetic energy of the core states: 284.717171 Charge: 0.0 Core electrons: 10.0 Valence electrons: 4.0 Pseudo-core charge: 0.182866 Shape function alpha=2.500 Pseudo-electron charge 4.41627187193321 state eigenvalue norm -------------------------------- 3s(2) : -0.395707 1.110768 *s : 0.604293 3p(2) : -0.149082 1.005935 *p : 0.850918 *d : 0.000000 -------------------------------- Diagonalizing with gridspacing h=0.050 state all-electron PAW ------------------------------- 3s: -0.395707 -0.395858 3p: -0.149082 -0.149212 *d: 0.033326 *f: 0.068656 ------------------------------- ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.4.0 |___|_| User: askhl@sylg.fysik.dtu.dk Date: Thu Oct 4 20:29:04 2018 Arch: x86_64 Pid: 9461 Python: 3.6.6 gpaw: /home/niflheim/schiotz/easybuild_experimental/broadwell/software/GPAW/1.4.0-foss-2018b-nomt-Python-3.6.6/lib/python3.6/site-packages/gpaw _gpaw: /home/niflheim/schiotz/easybuild_experimental/broadwell/software/GPAW/1.4.0-foss-2018b-nomt-Python-3.6.6/lib/python3.6/site-packages/ _gpaw.cpython-36m-x86_64-linux-gnu.so ase: /home/niflheim/askhl/src/ase/ase (version 3.16.3b1-500c264e33) numpy: /home/niflheim/schiotz/easybuild_experimental/broadwell/software/Python/3.6.6-foss-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0) scipy: /home/niflheim/schiotz/easybuild_experimental/broadwell/software/Python/3.6.6-foss-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0) units: Angstrom and eV cores: 1 Input parameters: convergence: {density: 1e-06} eigensolver: {name: dav, niter: 4} kpts: [2 2 2] mixer: {backend: pulay, beta: 1.0, method: separate, nmaxold: None, weight: None} mode: {ecut: 200.0, name: pw} nbands: 4 xc: PBEsol System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Si-setup: name: Silicon id: 7964b2d3f512448f14eae0133bc7b895 Z: 14 valence: 4 core: 10 charge: 0.0 file: ./Si.PBEsol cutoffs: 1.06(comp), 1.86(filt), 2.06(core), lmax=2 valence states: energy radius 3s(2.00) -10.768 1.058 3p(2.00) -4.057 1.058 *s 16.444 1.058 *p 23.155 1.058 *d 0.000 1.058 Using partial waves for Si as LCAO basis Reference energy: -15743.393310 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 1e-06 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 24 ( 1 0 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 0 1 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 1) ( 0 1 0) ( 0 0 -1) ( 0 1 -1) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 -1) ( 0 0 -1) ( 1 0 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 -1) ( 1 0 -1) ( 0 1 0) ( 1 0 0) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 1 0 -1) ( 0 1 -1) ( 1 -1 0) ( 0 -1 0) ( 1 -1 0) ( 0 -1 1) ( 0 1 -1) ( 1 0 -1) ( 0 -1 0) ( 1 -1 0) ( 0 -1 1) ( 1 -1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 1) (-1 0 0) (-1 1 0) (-1 0 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 0 1) (-1 0 0) (-1 1 0) (-1 0 1) (-1 1 0) Note: your k-points are not as symmetric as your crystal! 8 k-points: 2 x 2 x 2 Monkhorst-Pack grid 2 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.25000000 0.25000000 -0.25000000 6/8 1: 0.25000000 0.25000000 0.25000000 2/8 Wave functions: Plane wave expansion Cutoff energy: 200.000 eV Number of coefficients (min, max): 254, 268 Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000) Using FFTW library ScaLapack parameters: grid=1x1, blocksize=None Eigensolver Davidson(niter=4, smin=None, normalize=True) Densities: Coarse grid: 10*10*10 grid Fine grid: 20*20*20 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 1 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 20*20*20 grid Using the PBEsol Exchange-Correlation functional Memory estimate: Process memory now: 51.99 MiB Calculator: 0.72 MiB Density: 0.41 MiB Arrays: 0.20 MiB Localized functions: 0.13 MiB Mixer: 0.08 MiB Hamiltonian: 0.13 MiB Arrays: 0.13 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.00 MiB Wavefunctions: 0.18 MiB Arrays psit_nG: 0.03 MiB Eigensolver: 0.04 MiB Projections: 0.00 MiB Projectors: 0.06 MiB PW-descriptor: 0.04 MiB Total number of cores used: 1 Number of atoms: 2 Number of atomic orbitals: 8 Number of bands in calculation: 4 Bands to converge: occupied states only Number of valence electrons: 8 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 4 bands from LCAO basis set Si Si Positions: 0 Si 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 1 Si 1.357500 1.357500 1.357500 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 0.000000 2.715000 2.715000 10 0.3135 2. axis: yes 2.715000 0.000000 2.715000 10 0.3135 3. axis: yes 2.715000 2.715000 0.000000 10 0.3135 Lengths: 3.839590 3.839590 3.839590 Angles: 60.000000 60.000000 60.000000 Effective grid spacing dv^(1/3) = 0.3421 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:29:05 -1.72 +inf -11.468947 0 iter: 2 20:29:05 -4.11 +inf -11.469858 0 iter: 3 20:29:05 -5.77 +inf -11.469867 0 iter: 4 20:29:05 -2.69 -0.77 -11.330366 0 iter: 5 20:29:05 -4.15 -1.38 -11.305679 0 iter: 6 20:29:05 -5.79 -2.21 -11.305034 0 iter: 7 20:29:06 -7.95 -3.84 -11.305034 0 iter: 8 20:29:06 -9.66 -4.69 -11.305034 0 iter: 9 20:29:06 -11.22 -5.23 -11.305034 0 iter: 10 20:29:06 -13.01 -6.34 -11.305034 0 Converged after 10 iterations. Dipole moment: (-2.919228, -2.919228, -2.919228) |e|*Ang Energy contributions relative to reference atoms: (reference = -15743.393310) Kinetic: +15.942595 Potential: -13.834570 External: +0.000000 XC: -13.386591 Entropy (-ST): +0.000000 Local: -0.026469 -------------------------- Free energy: -11.305034 Extrapolated: -11.305034 Showing all kpts Kpt Band Eigenvalues Occupancy 0 2 1.71582 1.50000 0 3 3.07427 1.50000 1 2 4.53673 0.50000 1 3 4.53673 0.50000 e=-11.305034274427465 ref=-60.55765342280167 err=49.25261914837421 Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.098 0.000 0.0% | Atomic: 0.091 0.001 0.0% | XC Correction: 0.090 0.090 5.4% |-| Calculate atomic Hamiltonians: 0.001 0.001 0.1% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.000 0.000 0.0% | XC 3D grid: 0.006 0.006 0.3% | LCAO initialization: 0.098 0.022 1.3% || LCAO eigensolver: 0.016 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.000 0.000 0.0% | Potential matrix: 0.011 0.011 0.7% | Sum over cells: 0.004 0.004 0.2% | LCAO to grid: 0.002 0.002 0.1% | Set positions (LCAO WFS): 0.059 0.000 0.0% | Basic WFS set positions: 0.001 0.001 0.1% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.057 0.057 3.4% || PWDescriptor: 0.002 0.002 0.1% | SCF-cycle: 0.896 0.002 0.1% | Davidson: 0.184 0.105 6.2% |-| Subspace diag: 0.012 0.001 0.1% | calc_h_matrix: 0.007 0.007 0.4% | diagonalize: 0.002 0.002 0.1% | rotate_psi: 0.001 0.001 0.1% | calc. matrices: 0.054 0.054 3.2% || diagonalize: 0.010 0.010 0.6% | rotate_psi: 0.003 0.003 0.2% | Density: 0.031 0.000 0.0% | Atomic density matrices: 0.005 0.005 0.3% | Mix: 0.011 0.011 0.7% | Multipole moments: 0.001 0.001 0.0% | Pseudo density: 0.014 0.003 0.2% | Symmetrize density: 0.011 0.011 0.6% | Hamiltonian: 0.678 0.002 0.1% | Atomic: 0.632 0.004 0.2% | XC Correction: 0.628 0.628 37.4% |--------------| Calculate atomic Hamiltonians: 0.007 0.007 0.4% | Communicate: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.037 0.037 2.2% || Orthonormalize: 0.002 0.000 0.0% | calc_s_matrix: 0.000 0.000 0.0% | inverse-cholesky: 0.000 0.000 0.0% | projections: 0.001 0.001 0.0% | rotate_psi_s: 0.000 0.000 0.0% | Set symmetry: 0.011 0.011 0.6% | Other: 0.576 0.576 34.3% |-------------| ----------------------------------------------------------- Total: 1.681 100.0% Memory usage: 54.71 MiB Date: Thu Oct 4 20:29:06 2018