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|
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 20.1.1b1
|___|_|
User: walt@PC-L323
Date: Tue May 12 08:36:57 2020
Arch: x86_64
Pid: 526
Python: 3.6.9
gpaw: /home/walt/source/gpaw/trunk/gpaw (b6cd452de2)
_gpaw: /home/walt/source/gpaw/trunk/build/lib.cygwin-3.0.7-x86_64-3.6/
_gpaw.cpython-36m-x86_64-cygwin.dll (a26ade30ba)
ase: /home/walt/source/ase/trunk/ase (version 3.20.0b1-f7c5ef16b1)
numpy: /usr/lib/python3.6/site-packages/numpy (version 1.16.2)
scipy: /usr/lib/python3.6/site-packages/scipy (version 1.3.1)
libxc: 4.3.4
units: Angstrom and eV
cores: 1
OMP_NUM_THREADS: 1
Input parameters:
occupations: {name: fermi-dirac,
width: 0.1}
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
H-setup:
name: Hydrogen
id: d65de229564ff8ea4db303e23b6d1ecf
Z: 1
valence: 1
core: 0
charge: 0.0
file: /home/walt/source/gpaw-setups/gpaw-setups-0.6.6300/H.PBE.gz
compensation charges: gauss, rc=0.15, lmax=2
cutoffs: 0.85(filt), 0.53(core),
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Reference energy: -24.980324
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: 0.0001 electrons
Maximum integral of absolute eigenstate change: 4e-08 eV^2
Maximum number of iterations: 333
Symmetries present (total): 16
( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 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) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 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) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
(-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0)
( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1)
1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Eigensolver
Davidson(niter=2, smin=None, normalize=True)
Densities:
Coarse grid: 28*28*32 grid
Fine grid: 56*56*64 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.25
Mixing with 3 old densities
No damping of long wave oscillations
Hamiltonian:
XC and Coulomb potentials evaluated on a 56*56*64 grid
Using the PBE Exchange-Correlation functional
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: FastPoissonSolver using
6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
FFT axes: [];
FST axes: [0, 1, 2].
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 113.81 MiB
Calculator: 10.84 MiB
Density: 6.15 MiB
Arrays: 4.71 MiB
Localized functions: 0.41 MiB
Mixer: 1.03 MiB
Hamiltonian: 3.11 MiB
Arrays: 3.08 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.03 MiB
Wavefunctions: 1.57 MiB
Arrays psit_nG: 0.34 MiB
Eigensolver: 1.21 MiB
Projections: 0.00 MiB
Projectors: 0.02 MiB
Total number of cores used: 1
Number of atoms: 2
Number of atomic orbitals: 2
Number of bands in calculation: 2
Number of valence electrons: 2
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
2 bands from LCAO basis set
.--------------.
/| |
/ | |
/ | |
* | |
| | |
| | H |
| | |
| .--------------.
| / /
| / /
|/ /
*--------------*
Positions:
0 H 3.000000 3.000000 3.737166 ( 0.0000, 0.0000, 0.0000)
1 H 3.000000 3.000000 3.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: no 6.000000 0.000000 0.000000 28 0.2143
2. axis: no 0.000000 6.000000 0.000000 28 0.2143
3. axis: no 0.000000 0.000000 6.737166 32 0.2105
Lengths: 6.000000 6.000000 6.737166
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.2130
log10-error: total iterations:
time wfs density energy fermi poisson
iter: 1 08:36:59 -7.333980 0 1
iter: 2 08:37:00 +0.20 -0.43 -7.056331 0 1
iter: 3 08:37:01 +0.49 -0.55 -6.763992 0 1
iter: 4 08:37:01 -0.22 -0.96 -6.706601 0 1
iter: 5 08:37:02 -1.00 -2.01 -6.707318 0 1
iter: 6 08:37:03 -2.61 -2.15 -6.707330 0 1
iter: 7 08:37:04 -3.47 -2.44 -6.707310 0 1
iter: 8 08:37:04 -3.43 -2.75 -6.707306 0 1
iter: 9 08:37:05 -4.70 -3.38 -6.707306 0 1
iter: 10 08:37:06 -5.22 -3.75 -6.707306 0 1
iter: 11 08:37:06 -5.83 -3.88 -6.707307 0 1
iter: 12 08:37:07 -6.72 -4.24 -6.707307 0 1
iter: 13 08:37:08 -7.59 -4.51 -6.707307 0 1
Converged after 13 iterations.
Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = -24.980324)
Kinetic: +7.060775
Potential: -8.531247
External: +0.000000
XC: -5.182699
Entropy (-ST): -0.000000
Local: -0.054135
--------------------------
Free energy: -6.707307
Extrapolated: -6.707307
Fermi level: -6.86043
Band Eigenvalues Occupancy
0 -10.37562 2.00000
1 1.24497 0.00000
Gap: 11.621 eV
Transition (v -> c):
(s=0, k=0, n=0, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=1, [0.00, 0.00, 0.00])
Forces in eV/Ang:
0 H 0.00000 0.00000 0.44504
1 H 0.00000 0.00000 -0.44504
vdWTkatchenko09prl
vdW correction: -4.92852e-06
Energy: -6.70731
Forces in eV/Ang:
0 H 0.00000 0.00000 0.44504
1 H 0.00000 0.00000 -0.44504
Timing: incl. excl.
-----------------------------------------------------------
Forces: 0.005 0.005 0.0% |
Hamiltonian: 0.650 0.000 0.0% |
Atomic: 0.096 0.001 0.0% |
XC Correction: 0.095 0.095 0.9% |
Calculate atomic Hamiltonians: 0.001 0.001 0.0% |
Communicate: 0.000 0.000 0.0% |
Hartree integrate/restrict: 0.006 0.006 0.1% |
Initialize Hamiltonian: 0.000 0.000 0.0% |
Poisson: 0.064 0.005 0.0% |
Communicate from 1D: 0.009 0.009 0.1% |
Communicate from 2D: 0.006 0.006 0.1% |
Communicate to 1D: 0.006 0.006 0.1% |
Communicate to 2D: 0.008 0.008 0.1% |
FFT 1D: 0.007 0.007 0.1% |
FFT 2D: 0.024 0.024 0.2% |
XC 3D grid: 0.482 0.482 4.4% |-|
vbar: 0.002 0.002 0.0% |
LCAO initialization: 0.017 0.009 0.1% |
LCAO eigensolver: 0.001 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: 0.000 0.000 0.0% |
LCAO to grid: 0.001 0.001 0.0% |
Set positions (LCAO WFS): 0.007 0.001 0.0% |
Basic WFS set positions: 0.002 0.002 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
P tci: 0.002 0.002 0.0% |
ST tci: 0.001 0.001 0.0% |
mktci: 0.002 0.002 0.0% |
SCF-cycle: 8.181 0.007 0.1% |
Davidson: 0.215 0.078 0.7% |
Apply hamiltonian: 0.015 0.015 0.1% |
Subspace diag: 0.032 0.001 0.0% |
calc_h_matrix: 0.026 0.007 0.1% |
Apply hamiltonian: 0.019 0.019 0.2% |
diagonalize: 0.001 0.001 0.0% |
rotate_psi: 0.003 0.003 0.0% |
calc. matrices: 0.082 0.041 0.4% |
Apply hamiltonian: 0.040 0.040 0.4% |
diagonalize: 0.004 0.004 0.0% |
rotate_psi: 0.005 0.005 0.0% |
Density: 0.403 0.000 0.0% |
Atomic density matrices: 0.010 0.010 0.1% |
Mix: 0.092 0.092 0.8% |
Multipole moments: 0.002 0.002 0.0% |
Pseudo density: 0.300 0.002 0.0% |
Symmetrize density: 0.297 0.297 2.7% ||
Hamiltonian: 7.554 0.001 0.0% |
Atomic: 1.135 0.007 0.1% |
XC Correction: 1.128 1.128 10.4% |---|
Calculate atomic Hamiltonians: 0.005 0.005 0.0% |
Communicate: 0.000 0.000 0.0% |
Hartree integrate/restrict: 0.062 0.062 0.6% |
Poisson: 0.691 0.049 0.5% |
Communicate from 1D: 0.089 0.089 0.8% |
Communicate from 2D: 0.072 0.072 0.7% |
Communicate to 1D: 0.068 0.068 0.6% |
Communicate to 2D: 0.088 0.088 0.8% |
FFT 1D: 0.087 0.087 0.8% |
FFT 2D: 0.239 0.239 2.2% ||
XC 3D grid: 5.648 5.648 51.9% |--------------------|
vbar: 0.011 0.011 0.1% |
Orthonormalize: 0.001 0.000 0.0% |
calc_s_matrix: 0.001 0.001 0.0% |
inverse-cholesky: 0.000 0.000 0.0% |
projections: 0.000 0.000 0.0% |
rotate_psi_s: 0.000 0.000 0.0% |
Set symmetry: 0.005 0.005 0.0% |
Other: 2.031 2.031 18.7% |------|
-----------------------------------------------------------
Total: 10.889 100.0%
Date: Tue May 12 08:37:08 2020
|
