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Ru2Cl6-benchmark-intel-2022a-icl6348.txt
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 22.8.0
|___|_|
User: [email protected]
Date: Wed Mar 29 16:28:25 2023
Arch: x86_64
Pid: 3001677
CWD: /home/niflheim/ohni/GPAW-benchmark-2023/benchmarks
Python: 3.10.4
gpaw: /scratch/easybuild/software/GPAW/22.8.0-intel-2022a/lib/python3.10/site-packages/gpaw
_gpaw: /scratch/easybuild/software/GPAW/22.8.0-intel-2022a/lib/python3.10/site-packages/
_gpaw.cpython-310-x86_64-linux-gnu.so
ase: /scratch/easybuild/software/ASE/3.22.1-intel-2022a/lib/python3.10/site-packages/ase (version 3.22.1)
numpy: /scratch/easybuild/software/SciPy-bundle/2022.05-intel-2022a/lib/python3.10/site-packages/numpy (version 1.22.3)
scipy: /scratch/easybuild/software/SciPy-bundle/2022.05-intel-2022a/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc: 5.2.3
units: Angstrom and eV
cores: 56
OpenMP: False
OMP_NUM_THREADS: 1
Input parameters:
convergence: {bands: -4}
eigensolver: {name: dav,
niter: 2}
kpts: {density: 18,
gamma: True}
mode: {ecut: 1200.0,
name: pw}
occupations: {fixmagmom: False,
name: fermi-dirac,
width: 0.01}
setups: {Ru: :d,4.0}
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
species:
Ru:
name: Ruthenium
id: 670232e5f51aeb2542f664849653fb2d
Z: 44.0
valence: 16
core: 28
charge: 0.0
Hubbard: {U: 4.0, # eV
l: 2,
scale: True}
file: /scratch/easybuild/software/GPAW-setups/0.9.20000/Ru.PBE.gz
compensation charges: {type: gauss,
rc: 0.39,
lmax: 2}
cutoffs: {filter: 2.16,
core: 1.30}
valence states:
# energy rcut
- 4s(2.00) -76.316 1.281
- 5s(1.00) -4.236 1.281
- 4p(6.00) -46.423 1.286
- 5p(0.00) -0.913 1.286
- 4d(7.00) -5.203 1.254
- d 22.008 1.254
# Using partial waves for Ru as LCAO basis
Cl:
name: Chlorine
id: 726897f06f34e53cf8e33b5885a02604
Z: 17.0
valence: 7
core: 10
charge: 0.0
file: /scratch/easybuild/software/GPAW-setups/0.9.20000/Cl.PBE.gz
compensation charges: {type: gauss,
rc: 0.25,
lmax: 2}
cutoffs: {filter: 1.40,
core: 1.49}
valence states:
# energy rcut
- 3s(2.00) -20.689 0.794
- 3p(5.00) -8.594 0.794
- s 6.523 0.794
- p 18.617 0.794
- d 0.000 0.794
# Using partial waves for Cl as LCAO basis
Reference energy: -321819.946340 # eV
Spin-polarized calculation.
Magnetic moment: 0.000000
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 12
( 1 1 0) ( 1 1 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0)
( 0 -1 0) (-1 0 0) ( 0 1 0) (-1 -1 0) ( 1 0 0) (-1 -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) (-1 0 0) (-1 0 0) (-1 -1 0) (-1 -1 0)
( 1 1 0) (-1 0 0) ( 1 1 0) ( 0 -1 0) ( 1 0 0) ( 0 1 0)
( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 1) ( 0 0 1)
9680 k-points: 22 x 22 x 20 Monkhorst-Pack grid + [1/44,1/44,1/40]
932 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 -0.00000000 1/9680
1: 0.00000000 0.00000000 0.05000000 2/9680
2: 0.00000000 0.00000000 0.10000000 2/9680
3: 0.00000000 0.00000000 0.15000000 2/9680
4: 0.00000000 0.00000000 0.20000000 2/9680
5: 0.00000000 0.00000000 0.25000000 2/9680
6: 0.00000000 0.00000000 0.30000000 2/9680
7: 0.00000000 0.00000000 0.35000000 2/9680
8: 0.00000000 0.00000000 0.40000000 2/9680
9: 0.00000000 0.00000000 0.45000000 2/9680
...
931: 0.50000000 0.50000000 0.50000000 3/9680
Wave functions: Plane wave expansion
Cutoff energy: 1200.000 eV
Number of coefficients (min, max): 17251, 17378
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using FFTW library
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.0100 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 49*49*48 grid
Fine grid: 98*98*96 grid
Total Charge: 0.000000
Density mixing:
Method: difference
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 98*98*96 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 259.39 MiB
Calculator: 573.63 MiB
Density: 66.07 MiB
Arrays: 30.77 MiB
Localized functions: 22.98 MiB
Mixer: 12.31 MiB
Hamiltonian: 23.42 MiB
Arrays: 22.86 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.56 MiB
Wavefunctions: 484.14 MiB
Arrays psit_nG: 415.78 MiB
Eigensolver: 14.69 MiB
Projections: 2.73 MiB
Projectors: 42.30 MiB
PW-descriptor: 8.64 MiB
Total number of cores used: 56
Parallelization over k-points: 56
Domain decomposition: 1 x 1 x 1
7 x 4 x 2 (xc only)
Number of atoms: 8
Number of atomic orbitals: 50
Number of bands in calculation: 49
Number of valence electrons: 74
Bands to converge: 45
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
49 bands from LCAO basis set
Cl
Cl
Cl
Cl
Ru
Cl
Cl
Ru
Positions:
0 Ru 0.000000 0.000000 2.829000 ( 0.0000, 0.0000, -1.0000)
1 Ru 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 1.0000)
2 Cl 2.132820 3.694153 1.414500 ( 0.0000, 0.0000, 0.0000)
3 Cl 1.854360 0.000000 1.414500 ( 0.0000, 0.0000, 0.0000)
4 Cl -0.927180 1.605923 1.414500 ( 0.0000, 0.0000, 0.0000)
5 Cl 0.927180 1.605923 4.243500 ( 0.0000, 0.0000, 0.0000)
6 Cl 4.265640 0.000000 4.243500 ( 0.0000, 0.0000, 0.0000)
7 Cl -2.132820 3.694153 4.243500 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 6.120000 0.000000 0.000000 49 0.1082
2. axis: yes -3.060000 5.300075 0.000000 49 0.1082
3. axis: yes 0.000000 0.000000 5.658000 48 0.1179
Lengths: 6.120000 6.120000 5.658000
Angles: 90.000000 90.000000 120.000000
Effective grid spacing dv^(1/3) = 0.1168
iter time total log10-change: magmom
energy eigst dens
iter: 1 16:30:10 -26.916888 +0.65 +0.0000
iter: 2 16:30:34 -26.692084 -0.21 -1.35 -0.0000
iter: 3 16:30:57 -26.493631 -0.70 -1.39 -0.0000
iter: 4 16:31:21 -26.808298 -1.20 -1.46 -0.0000
iter: 5 16:31:44 -28.001581 -1.44 -1.50 +0.0000
iter: 6 16:32:08 -28.426787 -1.65 -1.86 +0.0000
iter: 7 16:32:31 -28.440140 -2.21 -2.06 +0.0000
iter: 8 16:32:55 -28.486121 -2.43 -2.05 +0.0000
iter: 9 16:33:19 -28.495235 -2.32 -2.12 +0.0000
iter: 10 16:33:42 -28.589029 -2.99 -2.51 -0.0000
iter: 11 16:34:06 -28.476286 -2.80 -2.53 +0.0000
iter: 12 16:34:29 -28.484728 -3.52 -2.43 -0.0000
iter: 13 16:34:53 -28.480194c -3.19 -2.58 -0.0000
iter: 14 16:35:17 -28.476254c -3.52 -3.00 -0.0000
iter: 15 16:35:40 -28.476078c -4.00 -3.07 -0.0000
iter: 16 16:36:04 -28.476338c -4.69 -3.30 -0.0000
iter: 17 16:36:27 -28.476479c -4.86 -3.52 -0.0000
iter: 18 16:36:51 -28.476409c -5.22 -3.71 -0.0000
iter: 19 16:37:15 -28.476425c -5.34 -3.74 -0.0000
iter: 20 16:37:38 -28.476478c -5.60 -3.82 -0.0000
iter: 21 16:38:02 -28.476493c -5.86 -3.94 -0.0000
iter: 22 16:38:25 -28.476523c -5.80 -4.00c -0.0000
iter: 23 16:38:49 -28.476521c -6.06 -4.27c -0.0000
iter: 24 16:39:13 -28.476523c -6.33 -4.42c -0.0000
iter: 25 16:39:36 -28.476526c -6.55 -4.44c -0.0000
iter: 26 16:40:00 -28.476529c -6.64 -4.45c -0.0000
iter: 27 16:40:23 -28.476534c -6.74 -4.47c -0.0000
iter: 28 16:40:47 -28.476537c -6.81 -4.55c -0.0000
iter: 29 16:41:11 -28.476540c -6.77 -4.68c -0.0000
iter: 30 16:41:34 -28.476540c -7.07 -4.84c -0.0000
iter: 31 16:41:58 -28.476540c -7.17 -4.90c -0.0000
iter: 32 16:42:21 -28.476540c -7.41c -5.01c -0.0000
Converged after 32 iterations.
Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
Total magnetic moment: (0.000000, 0.000000, -0.000003)
Local magnetic moments:
0 Ru ( 0.000000, 0.000000, 0.000182)
1 Ru ( 0.000000, 0.000000, -0.000184)
2 Cl ( 0.000000, 0.000000, -0.000000)
3 Cl ( 0.000000, 0.000000, -0.000000)
4 Cl ( 0.000000, 0.000000, -0.000000)
5 Cl ( 0.000000, 0.000000, -0.000000)
6 Cl ( 0.000000, 0.000000, -0.000000)
7 Cl ( 0.000000, 0.000000, -0.000000)
Energy contributions relative to reference atoms: (reference = -321819.946340)
Kinetic: +51.877911
Potential: -51.661541
External: +0.000000
XC: -28.207788
Entropy (-ST): -0.000524
Local: -0.484861
--------------------------
Free energy: -28.476802
Extrapolated: -28.476540
Spin contamination: 0.001042 electrons
Showing only first 2 kpts
Up Down
Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy
0 35 2.42380 1.00000 2.42380 1.00000
0 36 2.42412 1.00000 2.42412 1.00000
0 37 3.87606 0.00000 3.87605 0.00000
0 38 5.16421 0.00000 5.16421 0.00000
1 35 2.42130 1.00000 2.42130 1.00000
1 36 2.42162 1.00000 2.42162 1.00000
1 37 3.85116 0.00000 3.85116 0.00000
1 38 5.17960 0.00000 5.17960 0.00000
Fermi level: 2.61559
No gap
Writing to Ru2Cl6-benchmark.gpw (mode='')
Timing: incl. excl.
-----------------------------------------------------------
Hamiltonian: 0.368 0.004 0.0% |
Atomic: 0.088 0.088 0.0% |
XC Correction: 0.000 0.000 0.0% |
Calculate atomic Hamiltonians: 0.128 0.128 0.0% |
Communicate: 0.002 0.002 0.0% |
Initialize Hamiltonian: 0.000 0.000 0.0% |
Poisson: 0.004 0.004 0.0% |
XC 3D grid: 0.140 0.140 0.0% |
LCAO initialization: 75.267 0.179 0.0% |
LCAO eigensolver: 43.582 0.003 0.0% |
Calculate projections: 0.005 0.005 0.0% |
DenseAtomicCorrection: 0.009 0.009 0.0% |
Distribute overlap matrix: 0.002 0.002 0.0% |
Orbital Layouts: 0.020 0.020 0.0% |
Potential matrix: 43.519 43.519 5.0% |-|
Sum over cells: 0.024 0.024 0.0% |
LCAO to grid: 31.164 31.164 3.6% ||
Set positions (LCAO WFS): 0.341 0.042 0.0% |
Basic WFS set positions: 0.002 0.002 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
P tci: 0.174 0.174 0.0% |
ST tci: 0.111 0.111 0.0% |
mktci: 0.012 0.012 0.0% |
PWDescriptor: 0.094 0.094 0.0% |
SCF-cycle: 758.305 57.383 6.5% |--|
Davidson: 632.471 136.433 15.6% |-----|
Apply H: 88.822 82.233 9.4% |---|
HMM T: 6.589 6.589 0.8% |
Subspace diag: 120.874 0.140 0.0% |
calc_h_matrix: 98.670 8.590 1.0% |
Apply H: 90.079 83.043 9.5% |---|
HMM T: 7.037 7.037 0.8% |
diagonalize: 0.825 0.825 0.1% |
rotate_psi: 21.239 21.239 2.4% ||
calc. matrices: 238.339 61.354 7.0% |--|
Apply H: 176.985 163.862 18.7% |------|
HMM T: 13.124 13.124 1.5% ||
diagonalize: 4.504 4.504 0.5% |
rotate_psi: 43.499 43.499 5.0% |-|
Density: 57.209 0.001 0.0% |
Atomic density matrices: 0.247 0.247 0.0% |
Mix: 5.764 5.764 0.7% |
Multipole moments: 0.005 0.005 0.0% |
Pseudo density: 51.192 49.586 5.7% |-|
Symmetrize density: 1.606 1.606 0.2% |
Hamiltonian: 9.867 0.136 0.0% |
Atomic: 2.788 2.787 0.3% |
XC Correction: 0.000 0.000 0.0% |
Calculate atomic Hamiltonians: 3.780 3.780 0.4% |
Communicate: 0.002 0.002 0.0% |
Poisson: 0.167 0.167 0.0% |
XC 3D grid: 2.994 2.994 0.3% |
Orthonormalize: 1.374 0.005 0.0% |
calc_s_matrix: 0.166 0.166 0.0% |
inverse-cholesky: 0.009 0.009 0.0% |
projections: 0.829 0.829 0.1% |
rotate_psi_s: 0.365 0.365 0.0% |
Set symmetry: 0.214 0.214 0.0% |
Other: 42.918 42.918 4.9% |-|
-----------------------------------------------------------
Total: 877.165 100.0%
Memory usage: 1.41 GiB
Date: Wed Mar 29 16:43:02 2023