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sudo-rsingh committed Dec 27, 2024
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 24.7.0b1
|___|_|

User: gigavolt@ideapad-gaming
Date: Fri Dec 27 22:21:51 2024
Arch: x86_64
Pid: 6135
CWD: /home/gigavolt/Projects/deepchem/examples/tutorials
Python: 3.13.1
gpaw: /home/gigavolt/miniconda3/envs/dc-gpaw/lib/python3.13/site-packages/gpaw
_gpaw: /home/gigavolt/miniconda3/envs/dc-gpaw/lib/python3.13/site-packages/
_gpaw.cpython-313-x86_64-linux-gnu.so
ase: /home/gigavolt/miniconda3/envs/dc-gpaw/lib/python3.13/site-packages/ase (version 3.23.0)
numpy: /home/gigavolt/.local/lib/python3.13/site-packages/numpy (version 2.2.1)
scipy: /home/gigavolt/miniconda3/envs/dc-gpaw/lib/python3.13/site-packages/scipy (version 1.14.1)
libxc: 7.0.0
units: Angstrom and eV
cores: 1
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
kpts: [12 12 1]
mode: {ecut: 400.0,
name: pw}
xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms

Initialize ...

species:
C:
name: Carbon
id: 5e1162da8ccece2d28d8b78a977ec463
Z: 6.0
valence: 4
core: 2
charge: 0.0
file: /home/gigavolt/Projects/gpaw-setups-24.11.0/C.RPBE.gz
compensation charges: {type: gauss,
rc: 0.20,
lmax: 2}
cutoffs: {filter: 1.14,
core: 1.14}
projectors:
# energy rcut
- 2s(2.00) -13.815 0.635
- 2p(2.00) -5.254 0.635
- s 13.396 0.635
- p 21.957 0.635
- d 0.000 0.635

# Using partial waves for C as LCAO basis

O:
name: Oxygen
id: 08071ca1eed670e7821b24b7eb4d558c
Z: 8.0
valence: 6
core: 2
charge: 0.0
file: /home/gigavolt/Projects/gpaw-setups-24.11.0/O.RPBE.gz
compensation charges: {type: gauss,
rc: 0.21,
lmax: 2}
cutoffs: {filter: 1.17,
core: 0.83}
projectors:
# energy rcut
- 2s(2.00) -24.041 0.688
- 2p(4.00) -8.984 0.598
- s 3.170 0.688
- p 18.228 0.598
- d 0.000 0.619

# Using partial waves for O as LCAO basis

Reference energy: -3072.330161 # eV

Spin-paired calculation

Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence 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 0 0) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 0) ( 0 1 0)
( 1 -1 0) ( 0 1 0) ( 1 0 0) ( 0 -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 1 0) (-1 1 0) (-1 0 0) (-1 0 0)
( 1 -1 0) (-1 0 0) ( 0 1 0) (-1 0 0) ( 0 -1 0) (-1 1 0)
( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1)
Note: your k-points are not as symmetric as your crystal!

144 k-points: 12 x 12 x 1 Monkhorst-Pack grid
42 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.04166667 -0.04166667 0.00000000 2/144
1: 0.04166667 0.04166667 0.00000000 2/144
2: 0.12500000 -0.12500000 0.00000000 2/144
3: 0.12500000 -0.04166667 0.00000000 4/144
4: 0.12500000 0.04166667 0.00000000 4/144
5: 0.12500000 0.12500000 0.00000000 2/144
6: 0.20833333 -0.20833333 0.00000000 2/144
7: 0.20833333 -0.12500000 0.00000000 4/144
8: 0.20833333 -0.04166667 0.00000000 4/144
9: 0.20833333 0.04166667 0.00000000 4/144
...
41: 0.45833333 0.45833333 0.00000000 2/144

Wave functions: Plane wave expansion
Cutoff energy: 400.000 eV
Number of coefficients (min, max): 1870, 1927
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

Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV


Eigensolver
Davidson(niter=2)

Densities:
Coarse grid: 14*14*75 grid
Fine grid: 28*28*150 grid
Total Charge: 0.000000

Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50

Hamiltonian:
XC and Coulomb potentials evaluated on a 28*28*150 grid
Using the RPBE Exchange-Correlation functional
External potential:
NoExternalPotential


XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
Process memory now: 277.17 MiB
Calculator: 32.26 MiB
Density: 6.55 MiB
Arrays: 2.92 MiB
Localized functions: 2.51 MiB
Mixer: 1.12 MiB
Hamiltonian: 1.97 MiB
Arrays: 1.91 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 0.06 MiB
Wavefunctions: 23.74 MiB
Arrays psit_nG: 9.88 MiB
Eigensolver: 0.39 MiB
Projections: 0.13 MiB
Projectors: 11.54 MiB
PW-descriptor: 1.80 MiB

Total number of cores used: 1

Number of atoms: 2
Number of atomic orbitals: 8
Number of bands in calculation: 8
Number of valence electrons: 10
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
8 bands from LCAO basis set




O

C




Positions:
0 C 0.000000 0.000000 10.526426 ( 0.0000, 0.0000, 0.0000)
1 O 0.000000 0.000000 11.676426 ( 0.0000, 0.0000, 0.0000)

Unit cell:
periodic x y z points spacing
1. axis: yes 2.771859 0.000000 0.000000 14 0.1715
2. axis: yes 1.385929 2.400500 0.000000 14 0.1715
3. axis: no 0.000000 0.000000 15.676426 75 0.2090

Lengths: 2.771859 2.771859 15.676426
Angles: 90.000000 90.000000 60.000000

Effective grid spacing dv^(1/3) = 0.1922

iter time total log10-change:
energy eigst dens
iter: 1 22:21:53 -12.654765
iter: 2 22:21:54 -12.595097 -1.47 -0.92
iter: 3 22:21:55 -12.297029 -1.70 -0.95
iter: 4 22:21:56 -12.224567 -2.25 -1.20
iter: 5 22:21:57 -12.189383 -1.68 -1.37
iter: 6 22:21:58 -12.176452 -3.22 -1.75
iter: 7 22:21:59 -12.167118 -2.83 -1.90
iter: 8 22:22:00 -12.166946 -4.29 -2.52
iter: 9 22:22:01 -12.166921c -4.22 -2.62
iter: 10 22:22:02 -12.166809c -4.86 -2.82
iter: 11 22:22:03 -12.166822c -5.31 -3.45
iter: 12 22:22:04 -12.166811c -5.54 -3.30
iter: 13 22:22:05 -12.166809c -6.60 -3.61
iter: 14 22:22:06 -12.166809c -7.17 -3.80
iter: 15 22:22:07 -12.166809c -7.31 -3.84
iter: 16 22:22:08 -12.166809c -7.19 -3.89
iter: 17 22:22:09 -12.166809c -8.77c -3.91
iter: 18 22:22:10 -12.166808c -7.02 -3.94
iter: 19 22:22:11 -12.166808c -8.54c -4.36c

Converged after 19 iterations.

Dipole moment: (0.000000, 0.000000, 0.029236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic: +10.332140
Potential: -11.195392
External: +0.000000
XC: -11.213964
Entropy (-ST): -0.000000
Local: -0.089592
SIC: +0.000000
--------------------------
Free energy: -12.166808
Extrapolated: -12.166808

Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 3 -8.90893 2.00000
0 4 -8.76359 2.00000
0 5 1.33817 0.00000
0 6 1.52379 0.00000

1 3 -8.88294 2.00000
1 4 -8.84108 2.00000
1 5 1.27674 0.00000
1 6 1.59121 0.00000


Fermi level: -4.76311

Gap: 3.851 eV
Transition (v -> c):
(s=0, k=21, n=4, [[0.38, -0.29, 0.00]]) -> (s=0, k=35, n=5, [[0.46, -0.04, 0.00]])
Direct/indirect transitions are different
Direct gap: 4.222 eV
Transition at: (s=0, k=30, n=4, [[0.46, -0.46, 0.00]])
Writing to CO.gpw (mode='all')

Timing: incl. excl.
-----------------------------------------------------------
Hamiltonian: 0.063 0.000 0.0% |
Atomic: 0.032 0.000 0.0% |
XC Correction: 0.031 0.031 0.0% |
Calculate atomic Hamiltonians: 0.002 0.002 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: 0.029 0.029 0.0% |
LCAO initialization: 0.327 0.030 0.0% |
LCAO eigensolver: 0.025 0.001 0.0% |
Calculate projections: 0.001 0.001 0.0% |
DenseAtomicCorrection: 0.002 0.002 0.0% |
Distribute overlap matrix: 0.000 0.000 0.0% |
Orbital Layouts: 0.003 0.003 0.0% |
Potential matrix: 0.016 0.016 0.0% |
Sum over cells: 0.004 0.004 0.0% |
LCAO to grid: 0.215 0.215 0.2% |
Set positions (LCAO WFS): 0.057 0.008 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
P tci: 0.019 0.019 0.0% |
ST tci: 0.026 0.026 0.0% |
mktci: 0.004 0.004 0.0% |
PWDescriptor: 0.014 0.014 0.0% |
SCF-cycle: 18.754 0.037 0.0% |
Davidson: 14.905 2.422 2.4% ||
Apply H: 2.635 2.591 2.5% ||
HMM T: 0.044 0.044 0.0% |
Subspace diag: 3.092 0.027 0.0% |
calc_h_matrix: 2.768 0.165 0.2% |
Apply H: 2.604 2.554 2.5% ||
HMM T: 0.050 0.050 0.0% |
diagonalize: 0.067 0.067 0.1% |
rotate_psi: 0.230 0.230 0.2% |
calc. matrices: 6.177 1.025 1.0% |
Apply H: 5.152 5.066 4.9% |-|
HMM T: 0.086 0.086 0.1% |
diagonalize: 0.151 0.151 0.1% |
rotate_psi: 0.428 0.428 0.4% |
Density: 2.489 0.000 0.0% |
Atomic density matrices: 0.019 0.019 0.0% |
Mix: 1.162 1.162 1.1% |
Multipole moments: 0.001 0.001 0.0% |
Pseudo density: 1.307 1.273 1.2% |
Symmetrize density: 0.033 0.033 0.0% |
Hamiltonian: 1.287 0.013 0.0% |
Atomic: 0.613 0.007 0.0% |
XC Correction: 0.605 0.605 0.6% |
Calculate atomic Hamiltonians: 0.039 0.039 0.0% |
Communicate: 0.000 0.000 0.0% |
Poisson: 0.004 0.004 0.0% |
XC 3D grid: 0.618 0.618 0.6% |
Orthonormalize: 0.036 0.001 0.0% |
calc_s_matrix: 0.005 0.005 0.0% |
inverse-cholesky: 0.002 0.002 0.0% |
projections: 0.023 0.023 0.0% |
rotate_psi_s: 0.006 0.006 0.0% |
Set symmetry: 0.006 0.006 0.0% |
Other: 83.277 83.277 81.3% |--------------------------------|
-----------------------------------------------------------
Total: 102.441 100.0%

Memory usage: 317.61 MiB
Date: Fri Dec 27 22:23:34 2024
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