askhl@loki:~$ python vdw-spin.py
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|__ | _|___|_____| 1.3.0b1
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User: askhl@loki
Date: Mon Mar 20 03:26:41 2017
Arch: x86_64
Pid: 30013
Python: 2.7.12
gpaw: /home/askhl/src/gpaw/gpaw
_gpaw: /home/askhl/src/gpaw/build/lib.linux-x86_64-2.7/_gpaw.so
ase: /home/askhl/src/ase/ase (version 3.14.0b1)
numpy: /usr/lib/python2.7/dist-packages/numpy (version 1.11.0)
scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.17.0)
units: Angstrom and eV
cores: 1
Input parameters:
kpts: [8 8 8]
mode: {ecut: 500.0,
name: pw}
spinpol: True
xc: {libvdwxc_name: vdW-DF-CX,
mode: auto,
name: vdW-DF-CX,
pfft_grid: None,
semilocal_xc: GGA_X_LV_RPW86+LDA_C_PW,
setup_name: revPBE,
type: libvdwxc,
vdwcoef: 1.0}
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
Fe-setup:
name: Iron
id: a355194195b10cb31442109cc8c5ea4c
Z: 26
valence: 8
core: 18
charge: 0.0
file: /home/askhl/install/gpaw-setups-0.9.20000/Fe.revPBE.gz
cutoffs: 1.06(comp), 2.06(filt), 2.67(core), lmax=2
valence states:
energy radius
4s(2.00) -5.229 1.164
4p(0.00) -1.300 1.058
3d(6.00) -7.449 1.058
*s 21.982 1.164
*p 25.911 1.058
*d 19.763 1.058
Using partial waves for Fe as LCAO basis
Reference energy: -34623.248058
Spin-polarized calculation.
Magnetic moment: 1.000000
Occupation numbers:
Fermi-Dirac: width=0.1000 eV
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): 48
( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1)
( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 0 -1 0)
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0)
( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) (-1 -1 -1) (-1 -1 -1)
( 0 0 1) (-1 -1 -1) ( 0 1 0) (-1 -1 -1) ( 0 1 0) ( 0 0 1)
( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0)
( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1) (-1 -1 -1) (-1 -1 -1)
( 0 0 1) (-1 -1 -1) ( 1 0 0) (-1 -1 -1) ( 1 0 0) ( 0 0 1)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) (-1 -1 -1) (-1 -1 -1)
( 0 1 0) (-1 -1 -1) ( 1 0 0) (-1 -1 -1) ( 1 0 0) ( 0 1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1)
( 1 1 1) ( 1 1 1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0)
( 0 -1 0) (-1 0 0) ( 1 1 1) (-1 0 0) ( 1 1 1) ( 0 -1 0)
( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0)
( 1 1 1) ( 1 1 1) ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0)
( 0 0 -1) (-1 0 0) ( 1 1 1) (-1 0 0) ( 1 1 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 1 1 1) ( 1 1 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0)
( 0 0 -1) ( 0 -1 0) ( 1 1 1) ( 0 -1 0) ( 1 1 1) ( 0 0 -1)
(-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1)
( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1)
( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0)
512 k-points: 8 x 8 x 8 Monkhorst-Pack grid
26 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.06250000 0.06250000 -0.06250000 6/512
1: 0.18750000 -0.06250000 -0.06250000 8/512
2: 0.18750000 0.06250000 -0.06250000 24/512
3: 0.18750000 0.18750000 -0.18750000 6/512
4: 0.31250000 -0.06250000 -0.06250000 24/512
5: 0.31250000 0.06250000 -0.18750000 24/512
6: 0.31250000 0.06250000 -0.06250000 24/512
7: 0.31250000 0.18750000 -0.18750000 24/512
8: 0.31250000 0.31250000 -0.31250000 6/512
9: 0.31250000 0.31250000 0.18750000 12/512
...
25: 0.43750000 0.43750000 0.43750000 8/512
Wave functions: Plane wave expansion
Cutoff energy: 500.000 eV
Number of coefficients (min, max): 290, 321
Using Numpy's FFT
Eigensolver: None MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACK
Davidson(niter=1, smin=None, normalize=True)
Densities:
Coarse grid: 10*10*10 grid
Fine grid: 20*20*20 grid
Total Charge: 0.000000
Density mixing:
Method: sum
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 20*20*20 grid
Using the vdW-DF-CX Exchange-Correlation functional
Details:
GGA kernel: GGA_X_LV_RPW86+LDA_C_PW
DENS NSPINS
NSPINS 2
Memory estimate:
Process memory now: 34.74 MiB
Calculator: 4.26 MiB
Density: 0.49 MiB
Arrays: 0.27 MiB
Localized functions: 0.15 MiB
Mixer: 0.08 MiB
Hamiltonian: 0.20 MiB
Arrays: 0.20 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.00 MiB
Wavefunctions: 3.57 MiB
Arrays psit_nG: 2.29 MiB
Eigensolver: 0.08 MiB
Projections: 0.13 MiB
Projectors: 0.89 MiB
Overlap op: 0.05 MiB
PW-descriptor: 0.13 MiB
Total number of cores used: 1
Number of atoms: 1
Number of atomic orbitals: 9
Number of bands in calculation: 9
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:
9 bands from LCAO basis set
Fe
Positions:
0 Fe 0.000000 0.000000 0.000000
Unit cell:
periodic x y z points spacing
1. axis: yes -1.435000 1.435000 1.435000 10 0.2029
2. axis: yes 1.435000 -1.435000 1.435000 10 0.2029
3. axis: yes 1.435000 1.435000 -1.435000 10 0.2029
log10-error: total iterations:
time wfs density energy fermi poisson magmom
iter: 1 03:26:44 +2.31 +inf 13.757011 3 +1.4545
iter: 2 03:26:44 +0.27 +inf 13.685726 2 +1.4487
iter: 3 03:26:45 -0.93 +inf 13.675263 2 +1.4482
iter: 4 03:26:46 -1.03 -1.45 13.656036 3 +1.5426
iter: 5 03:26:47 -0.64 -1.51 13.609669 32 +1.7021
iter: 6 03:26:47 -1.28 -1.82 13.495128 4 +1.8524
iter: 7 03:26:48 -0.81 -1.85 13.366165 4 +2.0604
iter: 8 03:26:49 -1.62 -2.50 13.371633 3 +2.0512
iter: 9 03:26:50 -2.71 -2.84 13.371370 2 +2.0510
iter: 10 03:26:50 -2.36 -2.90 13.360948 3 +2.0712
iter: 11 03:26:51 -2.58 -2.60 13.345463 2 +2.1103
iter: 12 03:26:52 -1.94 -2.51 13.334580 3 +2.1597
iter: 13 03:26:52 -2.70 -2.93 13.332283 3 +2.1640
iter: 14 03:26:53 -2.64 -3.21 13.331526 3 +2.1888
iter: 15 03:26:53 -3.26 -3.66 13.331121 3 +2.1848
iter: 16 03:26:54 -3.36 -3.58 13.331328 2 +2.1751
iter: 17 03:26:54 -4.63 -3.84 13.331361 2 +2.1760
iter: 18 03:26:55 -3.43 -4.15 13.331174 3 +2.1853
iter: 19 03:26:56 -4.80 -4.51 13.331155 2 +2.1852
iter: 20 03:26:56 -5.67 -4.59 13.331159 2 +2.1854
iter: 21 03:26:57 -5.58 -4.62 13.331152 2 +2.1847
iter: 22 03:26:57 -6.97 -4.62 13.331152 2 +2.1847
iter: 23 03:26:58 -5.07 -4.64 13.331132 2 +2.1833
iter: 24 03:26:58 -5.90 -4.78 13.331132 2 +2.1836
iter: 25 03:26:59 -7.04 -4.88 13.331132 2 +2.1836
iter: 26 03:26:59 -5.33 -4.96 13.331140 2 +2.1846
iter: 27 03:27:00 -6.73 -5.42 13.331139 2 +2.1846
iter: 28 03:27:01 -8.01 -5.46 13.331139 1 +2.1846
Converged after 28 iterations.
Total magnetic moment: 2.184605
Local magnetic moments:
0 Fe 2.184605
Energy contributions relative to reference atoms: (reference = -34623.248058)
Kinetic: +7.294758
Potential: -6.218616
External: +0.000000
XC: +12.202382
Entropy (-ST): -0.028098
Local: +0.066664
--------------------------
Free energy: +13.317090
Extrapolated: +13.331139
Non-local vdW-DF-CX correlation energy: 0.211708
Semilocal GGA_X_LV_RPW86+LDA_C_PW energy: -47.490904
(Not including atomic contributions)
Spin contamination: 0.057392 electrons
Fermi level: 9.46765
Warning: Showing only first 2 kpts
Up Down
Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy
0 2 7.22684 0.01172 9.14079 0.01129
0 3 7.31102 0.01172 9.24519 0.01058
0 4 8.28851 0.01172 10.83109 0.00000
0 5 8.47915 0.01172 11.07476 0.00000
1 2 7.03315 0.01562 8.91256 0.01556
1 3 7.79746 0.01562 9.76807 0.00074
1 4 8.36134 0.01562 10.91516 0.00000
1 5 8.36203 0.01562 10.91528 0.00000
Timing: incl. excl.
-----------------------------------------------------------
Hamiltonian: 0.249 0.000 0.0% |
Atomic: 0.196 0.001 0.0% |
XC Correction: 0.195 0.195 1.0% |
Calculate atomic Hamiltonians: 0.001 0.001 0.0% |
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: 0.052 0.001 0.0% |
van der Waals: 0.050 0.001 0.0% |
libvdwxc nonlocal: 0.028 0.028 0.1% |
redistribute: 0.003 0.003 0.0% |
semilocal: 0.018 0.018 0.1% |
LCAO initialization: 1.185 0.083 0.4% |
LCAO eigensolver: 0.522 0.002 0.0% |
Calculate projections: 0.001 0.001 0.0% |
DenseAtomicCorrection: 0.006 0.006 0.0% |
Distribute overlap matrix: 0.001 0.001 0.0% |
Orbital Layouts: 0.037 0.037 0.2% |
Potential matrix: 0.243 0.243 1.2% |
Sum over cells: 0.232 0.232 1.2% |
LCAO to grid: 0.176 0.176 0.9% |
Set positions (LCAO WFS): 0.403 0.000 0.0% |
Basic WFS set positions: 0.002 0.002 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.400 0.400 2.0% ||
PWDescriptor: 0.002 0.002 0.0% |
SCF-cycle: 17.071 0.309 1.6% ||
Davidson: 6.605 2.744 13.9% |-----|
calc. matrices: 3.287 3.287 16.6% |------|
diagonalize: 0.317 0.317 1.6% ||
rotate_psi: 0.256 0.256 1.3% ||
Density: 1.948 0.001 0.0% |
Atomic density matrices: 0.073 0.073 0.4% |
Mix: 0.058 0.058 0.3% |
Multipole moments: 0.003 0.003 0.0% |
Pseudo density: 1.813 1.660 8.4% |--|
Symmetrize density: 0.153 0.153 0.8% |
Hamiltonian: 4.904 0.009 0.0% |
Atomic: 3.890 0.014 0.1% |
XC Correction: 3.876 3.876 19.6% |-------|
Calculate atomic Hamiltonians: 0.021 0.021 0.1% |
Communicate: 0.000 0.000 0.0% |
Poisson: 0.002 0.002 0.0% |
XC 3D grid: 0.982 0.025 0.1% |
van der Waals: 0.957 0.026 0.1% |
libvdwxc nonlocal: 0.535 0.535 2.7% ||
redistribute: 0.047 0.047 0.2% |
semilocal: 0.348 0.348 1.8% ||
Orthonormalize: 0.034 0.001 0.0% |
Band Layouts: 0.001 0.000 0.0% |
Inverse Cholesky: 0.001 0.001 0.0% |
calc_s_matrix: 0.005 0.005 0.0% |
projections: 0.021 0.021 0.1% |
rotate_psi: 0.006 0.006 0.0% |
Subspace diag: 3.270 0.060 0.3% |
Band Layouts: 0.098 0.014 0.1% |
Diagonalize: 0.073 0.073 0.4% |
Distribute results: 0.011 0.011 0.1% |
calc_h_matrix: 2.884 2.884 14.6% |-----|
rotate_psi: 0.228 0.228 1.2% |
Set symmetry: 0.063 0.063 0.3% |
Other: 1.206 1.206 6.1% |-|
-----------------------------------------------------------
Total: 19.775 100.0%
Memory usage: 57.95 MiB
Date: Mon Mar 20 03:27:01 2017