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MoS2-benchmark-intel-2022a-icl6348.txt
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MoS2-benchmark-intel-2022a-icl6348.txt
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 22.8.0
|___|_|
User: [email protected]
Date: Thu Mar 30 13:10:25 2023
Arch: x86_64
Pid: 6512
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:
eigensolver: {name: dav,
niter: 2}
h: 0.15
kpts: {size: (4, 1, 1)}
nbands: 120%
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
species:
Mo:
name: Molybdenum
id: 296a29d4664fe6c6f68623909fe0870f
Z: 42.0
valence: 14
core: 28
charge: 0.0
file: /scratch/easybuild/software/GPAW-setups/0.9.20000/Mo.PBE.gz
compensation charges: {type: gauss,
rc: 0.38,
lmax: 2}
cutoffs: {filter: 2.16,
core: 1.42}
valence states:
# energy rcut
- 4s(2.00) -64.307 1.238
- 5s(1.00) -4.084 1.238
- 4p(6.00) -38.491 1.296
- 5p(0.00) -1.044 1.296
- 4d(5.00) -3.754 1.296
- d 23.458 1.296
# Using partial waves for Mo as LCAO basis
S:
name: Sulfur
id: ca434db9faa07220b7a1d8cb6886b7a9
Z: 16.0
valence: 6
core: 10
charge: 0.0
file: /scratch/easybuild/software/GPAW-setups/0.9.20000/S.PBE.gz
compensation charges: {type: gauss,
rc: 0.24,
lmax: 2}
cutoffs: {filter: 1.77,
core: 1.66}
valence states:
# energy rcut
- 3s(2.00) -17.254 0.974
- 3p(4.00) -7.008 0.979
- s 9.957 0.974
- p 20.203 0.979
- d 0.000 0.900
# Using partial waves for S as LCAO basis
Reference energy: -7910958.745597 # eV
Spin-paired calculation
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): 4
( 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)
4 k-points: 4 x 1 x 1 Monkhorst-Pack grid
2 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.12500000 0.00000000 0.00000000 2/4
1: 0.37500000 0.00000000 0.00000000 2/4
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
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 64*216*216 grid
Fine grid: 128*432*432 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 128*432*432 grid
Using the PBE Exchange-Correlation functional
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: FastPoissonSolver using
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
FFT axes: [0, 1, 2]
FST axes: []
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 275.67 MiB
Calculator: 3304.15 MiB
Density: 76.76 MiB
Arrays: 21.25 MiB
Localized functions: 47.33 MiB
Mixer: 8.17 MiB
Hamiltonian: 17.31 MiB
Arrays: 13.90 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 3.42 MiB
Wavefunctions: 3210.08 MiB
Arrays psit_nG: 1530.14 MiB
Eigensolver: 1672.02 MiB
Projections: 1.35 MiB
Projectors: 6.57 MiB
Total number of cores used: 56
Parallelization over k-points: 2
Domain decomposition: 1 x 4 x 7
Number of atoms: 180
Number of atomic orbitals: 1260
Number of bands in calculation: 936
Number of valence electrons: 1560
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
936 bands from LCAO basis set
.----------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ S S |S S SS |
/ S| S S |
/ S Mo SoMo SoMo Mo |
/ MoS | Mo Moo |
* S S S S S S |
| Mo S Mo S| Mo S S |
| S S S Mo S S MoS Mo |
| | |
| Mo MoS Mo |
| S S Mo S |S Mo S Mo S |
| S SS | S S S |
| | |
| Mo Mo MoMo Mo S Mo |
| S S S S | SS |
| | |
| SS| S S S S |
| S Mo SMoMo |SMoMo Mo |
| | |
| S S S S|S S |
| Mo S MoS S MoS S S |
| SMo | S Mo SMo |
| | |
| S SMo SSMoS |S SMoS |
| SMo S SMo S SMo S |
| S S S .S-S----S--------------.
| S Mo SMoo /SMo Mo /
| Mo Mo MoMo MoMo /
| S S S /
| S SS / S S S /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*----------------------*
Positions:
0 Mo 0.000000 25.070500 16.304370 ( 0.0000, 0.0000, 0.0000)
1 S 1.590000 26.608740 17.387403 ( 0.0000, 0.0000, 0.0000)
2 S 1.590000 23.436215 17.053957 ( 0.0000, 0.0000, 0.0000)
3 Mo -1.590000 24.641455 19.013253 ( 0.0000, 0.0000, 0.0000)
4 S 0.000000 25.769733 20.518621 ( 0.0000, 0.0000, 0.0000)
5 S 0.000000 22.855523 19.221131 ( 0.0000, 0.0000, 0.0000)
6 Mo 3.180000 25.070500 16.304370 ( 0.0000, 0.0000, 0.0000)
7 S 4.770000 26.608740 17.387403 ( 0.0000, 0.0000, 0.0000)
8 S 4.770000 23.436215 17.053957 ( 0.0000, 0.0000, 0.0000)
9 Mo 1.590000 24.641455 19.013253 ( 0.0000, 0.0000, 0.0000)
10 S 3.180000 25.769733 20.518621 ( 0.0000, 0.0000, 0.0000)
11 S 3.180000 22.855523 19.221131 ( 0.0000, 0.0000, 0.0000)
12 Mo 6.360000 25.070500 16.304370 ( 0.0000, 0.0000, 0.0000)
13 S 7.950000 26.608740 17.387403 ( 0.0000, 0.0000, 0.0000)
14 S 7.950000 23.436215 17.053957 ( 0.0000, 0.0000, 0.0000)
15 Mo 4.770000 24.641455 19.013253 ( 0.0000, 0.0000, 0.0000)
16 S 6.360000 25.769733 20.518621 ( 0.0000, 0.0000, 0.0000)
17 S 6.360000 22.855523 19.221131 ( 0.0000, 0.0000, 0.0000)
18 Mo 0.000000 23.396318 21.456972 ( 0.0000, 0.0000, 0.0000)
19 S 1.590000 24.004190 23.237319 ( 0.0000, 0.0000, 0.0000)
20 S 1.590000 21.633558 21.102792 ( 0.0000, 0.0000, 0.0000)
21 Mo -1.590000 21.456972 23.396318 ( 0.0000, 0.0000, 0.0000)
22 S 0.000000 21.484935 25.277371 ( 0.0000, 0.0000, 0.0000)
23 S 0.000000 19.889935 22.514750 ( 0.0000, 0.0000, 0.0000)
24 Mo 3.180000 23.396318 21.456972 ( 0.0000, 0.0000, 0.0000)
25 S 4.770000 24.004190 23.237319 ( 0.0000, 0.0000, 0.0000)
26 S 4.770000 21.633558 21.102792 ( 0.0000, 0.0000, 0.0000)
27 Mo 1.590000 21.456972 23.396318 ( 0.0000, 0.0000, 0.0000)
28 S 3.180000 21.484935 25.277371 ( 0.0000, 0.0000, 0.0000)
29 S 3.180000 19.889935 22.514750 ( 0.0000, 0.0000, 0.0000)
30 Mo 6.360000 23.396318 21.456972 ( 0.0000, 0.0000, 0.0000)
31 S 7.950000 24.004190 23.237319 ( 0.0000, 0.0000, 0.0000)
32 S 7.950000 21.633558 21.102792 ( 0.0000, 0.0000, 0.0000)
33 Mo 4.770000 21.456972 23.396318 ( 0.0000, 0.0000, 0.0000)
34 S 6.360000 21.484935 25.277371 ( 0.0000, 0.0000, 0.0000)
35 S 6.360000 19.889935 22.514750 ( 0.0000, 0.0000, 0.0000)
36 Mo 0.000000 19.013253 24.641455 ( 0.0000, 0.0000, 0.0000)
37 S 1.590000 18.458570 26.439084 ( 0.0000, 0.0000, 0.0000)
38 S 1.590000 17.795332 23.318793 ( 0.0000, 0.0000, 0.0000)
39 Mo -1.590000 16.304370 25.070500 ( 0.0000, 0.0000, 0.0000)
40 S 0.000000 15.221337 26.608740 ( 0.0000, 0.0000, 0.0000)
41 S 0.000000 15.554783 23.436215 ( 0.0000, 0.0000, 0.0000)
42 Mo 3.180000 19.013253 24.641455 ( 0.0000, 0.0000, 0.0000)
43 S 4.770000 18.458570 26.439084 ( 0.0000, 0.0000, 0.0000)
44 S 4.770000 17.795332 23.318793 ( 0.0000, 0.0000, 0.0000)
45 Mo 1.590000 16.304370 25.070500 ( 0.0000, 0.0000, 0.0000)
46 S 3.180000 15.221337 26.608740 ( 0.0000, 0.0000, 0.0000)
47 S 3.180000 15.554783 23.436215 ( 0.0000, 0.0000, 0.0000)
48 Mo 6.360000 19.013253 24.641455 ( 0.0000, 0.0000, 0.0000)
49 S 7.950000 18.458570 26.439084 ( 0.0000, 0.0000, 0.0000)
50 S 7.950000 17.795332 23.318793 ( 0.0000, 0.0000, 0.0000)
51 Mo 4.770000 16.304370 25.070500 ( 0.0000, 0.0000, 0.0000)
52 S 6.360000 15.221337 26.608740 ( 0.0000, 0.0000, 0.0000)
53 S 6.360000 15.554783 23.436215 ( 0.0000, 0.0000, 0.0000)
54 Mo 0.000000 13.595487 24.641455 ( 0.0000, 0.0000, 0.0000)
55 S 1.590000 12.090119 25.769733 ( 0.0000, 0.0000, 0.0000)
56 S 1.590000 13.387609 22.855523 ( 0.0000, 0.0000, 0.0000)
57 Mo -1.590000 11.151768 23.396318 ( 0.0000, 0.0000, 0.0000)
58 S 0.000000 9.371421 24.004190 ( 0.0000, 0.0000, 0.0000)
59 S 0.000000 11.505948 21.633558 ( 0.0000, 0.0000, 0.0000)
60 Mo 3.180000 13.595487 24.641455 ( 0.0000, 0.0000, 0.0000)
61 S 4.770000 12.090119 25.769733 ( 0.0000, 0.0000, 0.0000)
62 S 4.770000 13.387609 22.855523 ( 0.0000, 0.0000, 0.0000)
63 Mo 1.590000 11.151768 23.396318 ( 0.0000, 0.0000, 0.0000)
64 S 3.180000 9.371421 24.004190 ( 0.0000, 0.0000, 0.0000)
65 S 3.180000 11.505948 21.633558 ( 0.0000, 0.0000, 0.0000)
66 Mo 6.360000 13.595487 24.641455 ( 0.0000, 0.0000, 0.0000)
67 S 7.950000 12.090119 25.769733 ( 0.0000, 0.0000, 0.0000)
68 S 7.950000 13.387609 22.855523 ( 0.0000, 0.0000, 0.0000)
69 Mo 4.770000 11.151768 23.396318 ( 0.0000, 0.0000, 0.0000)
70 S 6.360000 9.371421 24.004190 ( 0.0000, 0.0000, 0.0000)
71 S 6.360000 11.505948 21.633558 ( 0.0000, 0.0000, 0.0000)
72 Mo 0.000000 9.212422 21.456972 ( 0.0000, 0.0000, 0.0000)
73 S 1.590000 7.331369 21.484935 ( 0.0000, 0.0000, 0.0000)
74 S 1.590000 10.093990 19.889935 ( 0.0000, 0.0000, 0.0000)
75 Mo -1.590000 7.967286 19.013253 ( 0.0000, 0.0000, 0.0000)
76 S 0.000000 6.169656 18.458570 ( 0.0000, 0.0000, 0.0000)
77 S 0.000000 9.289947 17.795332 ( 0.0000, 0.0000, 0.0000)
78 Mo 3.180000 9.212422 21.456972 ( 0.0000, 0.0000, 0.0000)
79 S 4.770000 7.331369 21.484935 ( 0.0000, 0.0000, 0.0000)
80 S 4.770000 10.093990 19.889935 ( 0.0000, 0.0000, 0.0000)
81 Mo 1.590000 7.967286 19.013253 ( 0.0000, 0.0000, 0.0000)
82 S 3.180000 6.169656 18.458570 ( 0.0000, 0.0000, 0.0000)
83 S 3.180000 9.289947 17.795332 ( 0.0000, 0.0000, 0.0000)
84 Mo 6.360000 9.212422 21.456972 ( 0.0000, 0.0000, 0.0000)
85 S 7.950000 7.331369 21.484935 ( 0.0000, 0.0000, 0.0000)
86 S 7.950000 10.093990 19.889935 ( 0.0000, 0.0000, 0.0000)
87 Mo 4.770000 7.967286 19.013253 ( 0.0000, 0.0000, 0.0000)
88 S 6.360000 6.169656 18.458570 ( 0.0000, 0.0000, 0.0000)
89 S 6.360000 9.289947 17.795332 ( 0.0000, 0.0000, 0.0000)
90 Mo 0.000000 7.538241 16.304370 ( 0.0000, 0.0000, 0.0000)
91 S 1.590000 6.000000 15.221337 ( 0.0000, 0.0000, 0.0000)
92 S 1.590000 9.172525 15.554783 ( 0.0000, 0.0000, 0.0000)
93 Mo -1.590000 7.967286 13.595487 ( 0.0000, 0.0000, 0.0000)
94 S 0.000000 6.839007 12.090119 ( 0.0000, 0.0000, 0.0000)
95 S 0.000000 9.753217 13.387609 ( 0.0000, 0.0000, 0.0000)
96 Mo 3.180000 7.538241 16.304370 ( 0.0000, 0.0000, 0.0000)
97 S 4.770000 6.000000 15.221337 ( 0.0000, 0.0000, 0.0000)
98 S 4.770000 9.172525 15.554783 ( 0.0000, 0.0000, 0.0000)
99 Mo 1.590000 7.967286 13.595487 ( 0.0000, 0.0000, 0.0000)
100 S 3.180000 6.839007 12.090119 ( 0.0000, 0.0000, 0.0000)
101 S 3.180000 9.753217 13.387609 ( 0.0000, 0.0000, 0.0000)
102 Mo 6.360000 7.538241 16.304370 ( 0.0000, 0.0000, 0.0000)
103 S 7.950000 6.000000 15.221337 ( 0.0000, 0.0000, 0.0000)
104 S 7.950000 9.172525 15.554783 ( 0.0000, 0.0000, 0.0000)
105 Mo 4.770000 7.967286 13.595487 ( 0.0000, 0.0000, 0.0000)
106 S 6.360000 6.839007 12.090119 ( 0.0000, 0.0000, 0.0000)
107 S 6.360000 9.753217 13.387609 ( 0.0000, 0.0000, 0.0000)
108 Mo 0.000000 9.212422 11.151768 ( 0.0000, 0.0000, 0.0000)
109 S 1.590000 8.604550 9.371421 ( 0.0000, 0.0000, 0.0000)
110 S 1.590000 10.975182 11.505948 ( 0.0000, 0.0000, 0.0000)
111 Mo -1.590000 11.151768 9.212422 ( 0.0000, 0.0000, 0.0000)
112 S 0.000000 11.123805 7.331369 ( 0.0000, 0.0000, 0.0000)
113 S 0.000000 12.718805 10.093990 ( 0.0000, 0.0000, 0.0000)
114 Mo 3.180000 9.212422 11.151768 ( 0.0000, 0.0000, 0.0000)
115 S 4.770000 8.604550 9.371421 ( 0.0000, 0.0000, 0.0000)
116 S 4.770000 10.975182 11.505948 ( 0.0000, 0.0000, 0.0000)
117 Mo 1.590000 11.151768 9.212422 ( 0.0000, 0.0000, 0.0000)
118 S 3.180000 11.123805 7.331369 ( 0.0000, 0.0000, 0.0000)
119 S 3.180000 12.718805 10.093990 ( 0.0000, 0.0000, 0.0000)
120 Mo 6.360000 9.212422 11.151768 ( 0.0000, 0.0000, 0.0000)
121 S 7.950000 8.604550 9.371421 ( 0.0000, 0.0000, 0.0000)
122 S 7.950000 10.975182 11.505948 ( 0.0000, 0.0000, 0.0000)
123 Mo 4.770000 11.151768 9.212422 ( 0.0000, 0.0000, 0.0000)
124 S 6.360000 11.123805 7.331369 ( 0.0000, 0.0000, 0.0000)
125 S 6.360000 12.718805 10.093990 ( 0.0000, 0.0000, 0.0000)
126 Mo 0.000000 13.595487 7.967286 ( 0.0000, 0.0000, 0.0000)
127 S 1.590000 14.150170 6.169656 ( 0.0000, 0.0000, 0.0000)
128 S 1.590000 14.813408 9.289947 ( 0.0000, 0.0000, 0.0000)
129 Mo -1.590000 16.304370 7.538241 ( 0.0000, 0.0000, 0.0000)
130 S 0.000000 17.387403 6.000000 ( 0.0000, 0.0000, 0.0000)
131 S 0.000000 17.053957 9.172525 ( 0.0000, 0.0000, 0.0000)
132 Mo 3.180000 13.595487 7.967286 ( 0.0000, 0.0000, 0.0000)
133 S 4.770000 14.150170 6.169656 ( 0.0000, 0.0000, 0.0000)
134 S 4.770000 14.813408 9.289947 ( 0.0000, 0.0000, 0.0000)
135 Mo 1.590000 16.304370 7.538241 ( 0.0000, 0.0000, 0.0000)
136 S 3.180000 17.387403 6.000000 ( 0.0000, 0.0000, 0.0000)
137 S 3.180000 17.053957 9.172525 ( 0.0000, 0.0000, 0.0000)
138 Mo 6.360000 13.595487 7.967286 ( 0.0000, 0.0000, 0.0000)
139 S 7.950000 14.150170 6.169656 ( 0.0000, 0.0000, 0.0000)
140 S 7.950000 14.813408 9.289947 ( 0.0000, 0.0000, 0.0000)
141 Mo 4.770000 16.304370 7.538241 ( 0.0000, 0.0000, 0.0000)
142 S 6.360000 17.387403 6.000000 ( 0.0000, 0.0000, 0.0000)
143 S 6.360000 17.053957 9.172525 ( 0.0000, 0.0000, 0.0000)
144 Mo 0.000000 19.013253 7.967286 ( 0.0000, 0.0000, 0.0000)
145 S 1.590000 20.518621 6.839007 ( 0.0000, 0.0000, 0.0000)
146 S 1.590000 19.221131 9.753217 ( 0.0000, 0.0000, 0.0000)
147 Mo -1.590000 21.456972 9.212422 ( 0.0000, 0.0000, 0.0000)
148 S 0.000000 23.237319 8.604550 ( 0.0000, 0.0000, 0.0000)
149 S 0.000000 21.102792 10.975182 ( 0.0000, 0.0000, 0.0000)
150 Mo 3.180000 19.013253 7.967286 ( 0.0000, 0.0000, 0.0000)
151 S 4.770000 20.518621 6.839007 ( 0.0000, 0.0000, 0.0000)
152 S 4.770000 19.221131 9.753217 ( 0.0000, 0.0000, 0.0000)
153 Mo 1.590000 21.456972 9.212422 ( 0.0000, 0.0000, 0.0000)
154 S 3.180000 23.237319 8.604550 ( 0.0000, 0.0000, 0.0000)
155 S 3.180000 21.102792 10.975182 ( 0.0000, 0.0000, 0.0000)
156 Mo 6.360000 19.013253 7.967286 ( 0.0000, 0.0000, 0.0000)
157 S 7.950000 20.518621 6.839007 ( 0.0000, 0.0000, 0.0000)
158 S 7.950000 19.221131 9.753217 ( 0.0000, 0.0000, 0.0000)
159 Mo 4.770000 21.456972 9.212422 ( 0.0000, 0.0000, 0.0000)
160 S 6.360000 23.237319 8.604550 ( 0.0000, 0.0000, 0.0000)
161 S 6.360000 21.102792 10.975182 ( 0.0000, 0.0000, 0.0000)
162 Mo 0.000000 23.396318 11.151768 ( 0.0000, 0.0000, 0.0000)
163 S 1.590000 25.277371 11.123805 ( 0.0000, 0.0000, 0.0000)
164 S 1.590000 22.514750 12.718805 ( 0.0000, 0.0000, 0.0000)
165 Mo -1.590000 24.641455 13.595487 ( 0.0000, 0.0000, 0.0000)
166 S 0.000000 26.439084 14.150170 ( 0.0000, 0.0000, 0.0000)
167 S 0.000000 23.318793 14.813408 ( 0.0000, 0.0000, 0.0000)
168 Mo 3.180000 23.396318 11.151768 ( 0.0000, 0.0000, 0.0000)
169 S 4.770000 25.277371 11.123805 ( 0.0000, 0.0000, 0.0000)
170 S 4.770000 22.514750 12.718805 ( 0.0000, 0.0000, 0.0000)
171 Mo 1.590000 24.641455 13.595487 ( 0.0000, 0.0000, 0.0000)
172 S 3.180000 26.439084 14.150170 ( 0.0000, 0.0000, 0.0000)
173 S 3.180000 23.318793 14.813408 ( 0.0000, 0.0000, 0.0000)
174 Mo 6.360000 23.396318 11.151768 ( 0.0000, 0.0000, 0.0000)
175 S 7.950000 25.277371 11.123805 ( 0.0000, 0.0000, 0.0000)
176 S 7.950000 22.514750 12.718805 ( 0.0000, 0.0000, 0.0000)
177 Mo 4.770000 24.641455 13.595487 ( 0.0000, 0.0000, 0.0000)
178 S 6.360000 26.439084 14.150170 ( 0.0000, 0.0000, 0.0000)
179 S 6.360000 23.318793 14.813408 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 9.540000 0.000000 0.000000 64 0.1491
2. axis: yes 0.000000 32.608740 0.000000 216 0.1510
3. axis: yes 0.000000 0.000000 32.608740 216 0.1510
Lengths: 9.540000 32.608740 32.608740
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1503
iter time total log10-change:
energy eigst dens
iter: 1 13:16:08 -1366.784576
iter: 2 13:20:05 -1347.449382 +0.48 -1.11
iter: 3 13:24:01 -1302.340049 +0.45 -1.17
iter: 4 13:27:58 -1297.461975 +0.06 -1.32
iter: 5 13:31:55 -1292.905339 +0.04 -1.39
iter: 6 13:35:51 -1307.162939 +0.10 -1.63
iter: 7 13:39:48 -1303.704455 -0.54 -1.62
iter: 8 13:43:45 -1321.252509 -0.25 -1.63
iter: 9 13:47:42 -1304.391679 -1.03 -1.46
iter: 10 13:51:39 -1296.188807 -1.01 -1.59
iter: 11 13:55:36 -1291.011165 -0.86 -1.75
iter: 12 13:59:33 -1290.407288 -0.67 -2.12
iter: 13 14:03:30 -1290.566778c -1.37 -2.63
iter: 14 14:07:27 -1290.607636c -1.91 -2.66
iter: 15 14:11:24 -1290.585709c -2.18 -2.80
iter: 16 14:15:21 -1290.594577c -2.28 -2.96
iter: 17 14:19:17 -1290.617042c -2.46 -3.06
iter: 18 14:23:14 -1290.606456c -2.67 -2.99
iter: 19 14:27:10 -1290.603488c -2.93 -3.17
iter: 20 14:31:07 -1290.602373c -3.64 -3.29
iter: 21 14:35:03 -1290.602549c -3.82 -3.38
iter: 22 14:39:00 -1290.602621c -4.09 -3.48
iter: 23 14:42:56 -1290.602765c -4.32 -3.68
iter: 24 14:46:53 -1290.602688c -4.89 -3.96
iter: 25 14:50:49 -1290.602644c -4.95 -4.00c
iter: 26 14:54:46 -1290.602620c -5.17 -4.03c
iter: 27 14:58:42 -1290.602613c -5.02 -4.14c
iter: 28 15:02:39 -1290.602599c -5.79 -4.39c
iter: 29 15:06:35 -1290.602627c -5.48 -4.49c
iter: 30 15:10:32 -1290.602601c -5.95 -4.51c
iter: 31 15:14:28 -1290.602603c -5.91 -4.77c
iter: 32 15:18:25 -1290.602604c -6.43 -4.81c
iter: 33 15:22:21 -1290.602603c -6.51 -4.97c
iter: 34 15:26:18 -1290.602604c -6.71 -5.06c
iter: 35 15:30:15 -1290.602602c -7.18 -5.14c
iter: 36 15:34:12 -1290.602603c -6.86 -5.36c
iter: 37 15:38:08 -1290.602603c -7.73c -5.37c
Converged after 37 iterations.
Dipole moment: (-98.085865, 0.000003, 0.000003) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7910958.745597)
Kinetic: -76.745971
Potential: -283.596790
External: +0.000000
XC: -930.016551
Entropy (-ST): -0.007480
Local: -0.239550
--------------------------
Free energy: -1290.606343
Extrapolated: -1290.602603
Showing all kpts
Kpt Band Eigenvalues Occupancy
0 778 -1.68093 1.99953
0 779 -1.63786 1.99928
0 780 -0.04006 0.00064
0 781 -0.01584 0.00050
1 778 -1.65410 1.99939
1 779 -1.59912 1.99894
1 780 0.09494 0.00017
1 781 0.09496 0.00017
Fermi level: -0.84449
Gap: 1.559 eV
Transition (v -> c):
(s=0, k=1, n=779, [0.38, 0.00, 0.00]) -> (s=0, k=0, n=780, [0.12, 0.00, 0.00])
Forces in eV/Ang:
0 Mo 0.00000 1.02704 0.41447
1 S 0.01889 -0.98563 0.10548
2 S -0.00966 0.37199 -0.74135
3 Mo 0.00596 0.84809 0.71443
4 S 0.00000 -0.96608 -0.22347
5 S 0.00000 0.58983 -0.58405
6 Mo -0.00122 1.02574 0.41443
7 S 0.00000 -0.97956 0.07759
8 S 0.00000 0.36604 -0.74703
9 Mo -0.00596 0.84809 0.71443
10 S 0.00544 -0.96538 -0.22781
11 S 0.00689 0.57554 -0.58756
12 Mo 0.00122 1.02574 0.41443
13 S -0.01889 -0.98563 0.10548
14 S 0.00966 0.37199 -0.74135
15 Mo 0.00000 0.85361 0.70952
16 S -0.00544 -0.96538 -0.22781
17 S -0.00689 0.57554 -0.58756
18 Mo 0.00000 0.58560 0.94255
19 S 0.01425 -0.84558 -0.51862
20 S 0.02545 0.71955 -0.39257
21 Mo 0.00189 0.26721 1.07425
22 S 0.00000 -0.64417 -0.74649
23 S 0.00000 0.82124 -0.13834
24 Mo 0.00184 0.58714 0.93722
25 S 0.00000 -0.84538 -0.55537
26 S 0.00000 0.74970 -0.37978
27 Mo -0.00189 0.26721 1.07425
28 S 0.01286 -0.63670 -0.74733
29 S -0.00673 0.82152 -0.11296
30 Mo -0.00184 0.58714 0.93722
31 S -0.01425 -0.84558 -0.51862
32 S -0.02545 0.71955 -0.39257
33 Mo 0.00000 0.27232 1.07280
34 S -0.01286 -0.63670 -0.74733
35 S 0.00673 0.82152 -0.11296
36 Mo 0.00000 -0.07911 1.10945
37 S 0.00474 -0.38983 -0.88693
38 S -0.00889 0.83106 0.12662
39 Mo -0.00122 -0.41443 1.02574
40 S 0.00000 -0.07759 -0.97956
41 S -0.00000 0.74703 0.36604
42 Mo 0.00591 -0.07399 1.10402
43 S 0.00000 -0.38028 -0.91093
44 S 0.00000 0.78110 0.11226
45 Mo 0.00122 -0.41443 1.02574
46 S -0.01889 -0.10548 -0.98563
47 S 0.00966 0.74135 0.37199
48 Mo -0.00591 -0.07399 1.10402
49 S -0.00474 -0.38983 -0.88693
50 S 0.00889 0.83106 0.12662
51 Mo 0.00000 -0.41447 1.02704
52 S 0.01889 -0.10548 -0.98563
53 S -0.00966 0.74135 0.37199
54 Mo 0.00000 -0.70952 0.85361
55 S -0.00544 0.22781 -0.96538
56 S -0.00689 0.58756 0.57554
57 Mo 0.00184 -0.93722 0.58714
58 S 0.00000 0.55537 -0.84538
59 S 0.00000 0.37978 0.74970
60 Mo 0.00596 -0.71443 0.84809
61 S 0.00000 0.22347 -0.96608
62 S 0.00000 0.58405 0.58983
63 Mo -0.00184 -0.93722 0.58714
64 S -0.01425 0.51862 -0.84558
65 S -0.02545 0.39257 0.71955
66 Mo -0.00596 -0.71443 0.84809
67 S 0.00544 0.22781 -0.96538
68 S 0.00689 0.58756 0.57554
69 Mo -0.00000 -0.94255 0.58560
70 S 0.01425 0.51862 -0.84558
71 S 0.02545 0.39257 0.71955
72 Mo 0.00000 -1.07280 0.27232
73 S -0.01286 0.74733 -0.63670
74 S 0.00673 0.11296 0.82152
75 Mo 0.00591 -1.10402 -0.07399
76 S 0.00000 0.91093 -0.38028
77 S 0.00000 -0.11226 0.78110
78 Mo 0.00189 -1.07425 0.26721
79 S 0.00000 0.74649 -0.64417
80 S 0.00000 0.13834 0.82124
81 Mo -0.00591 -1.10402 -0.07399
82 S -0.00474 0.88693 -0.38983
83 S 0.00889 -0.12662 0.83106
84 Mo -0.00189 -1.07425 0.26721
85 S 0.01286 0.74733 -0.63670
86 S -0.00673 0.11296 0.82152
87 Mo 0.00000 -1.10945 -0.07911
88 S 0.00474 0.88693 -0.38983
89 S -0.00889 -0.12662 0.83106
90 Mo 0.00000 -1.02704 -0.41447
91 S 0.01889 0.98563 -0.10548
92 S -0.00966 -0.37199 0.74135
93 Mo 0.00596 -0.84809 -0.71443
94 S 0.00000 0.96608 0.22347
95 S 0.00000 -0.58983 0.58405
96 Mo -0.00122 -1.02574 -0.41443
97 S 0.00000 0.97956 -0.07759
98 S 0.00000 -0.36604 0.74703
99 Mo -0.00596 -0.84809 -0.71443
100 S 0.00544 0.96538 0.22781
101 S 0.00689 -0.57554 0.58756
102 Mo 0.00122 -1.02574 -0.41443
103 S -0.01889 0.98563 -0.10548
104 S 0.00966 -0.37199 0.74135
105 Mo 0.00000 -0.85361 -0.70952
106 S -0.00544 0.96538 0.22781
107 S -0.00689 -0.57554 0.58756
108 Mo 0.00000 -0.58560 -0.94255
109 S 0.01425 0.84558 0.51862
110 S 0.02545 -0.71955 0.39257
111 Mo 0.00189 -0.26721 -1.07425
112 S 0.00000 0.64417 0.74649
113 S 0.00000 -0.82124 0.13834
114 Mo 0.00184 -0.58714 -0.93722
115 S 0.00000 0.84538 0.55537
116 S 0.00000 -0.74970 0.37978
117 Mo -0.00189 -0.26721 -1.07425
118 S 0.01286 0.63670 0.74733
119 S -0.00673 -0.82152 0.11296
120 Mo -0.00184 -0.58714 -0.93722
121 S -0.01425 0.84558 0.51862
122 S -0.02545 -0.71955 0.39257
123 Mo 0.00000 -0.27232 -1.07280
124 S -0.01286 0.63670 0.74733
125 S 0.00673 -0.82152 0.11296
126 Mo 0.00000 0.07911 -1.10945
127 S 0.00474 0.38983 0.88693
128 S -0.00889 -0.83106 -0.12662
129 Mo -0.00122 0.41443 -1.02574
130 S 0.00000 0.07759 0.97956
131 S 0.00000 -0.74703 -0.36604
132 Mo 0.00591 0.07399 -1.10402
133 S 0.00000 0.38028 0.91093
134 S 0.00000 -0.78110 -0.11226
135 Mo 0.00122 0.41443 -1.02574
136 S -0.01889 0.10548 0.98563
137 S 0.00966 -0.74135 -0.37199
138 Mo -0.00591 0.07399 -1.10402
139 S -0.00474 0.38983 0.88693
140 S 0.00889 -0.83106 -0.12662
141 Mo -0.00000 0.41447 -1.02704
142 S 0.01889 0.10548 0.98563
143 S -0.00966 -0.74135 -0.37199
144 Mo 0.00000 0.70952 -0.85361
145 S -0.00544 -0.22781 0.96538
146 S -0.00689 -0.58756 -0.57554
147 Mo 0.00184 0.93722 -0.58714
148 S 0.00000 -0.55537 0.84538
149 S 0.00000 -0.37978 -0.74970
150 Mo 0.00596 0.71443 -0.84809
151 S 0.00000 -0.22347 0.96608
152 S 0.00000 -0.58405 -0.58983
153 Mo -0.00184 0.93722 -0.58714
154 S -0.01425 -0.51862 0.84558
155 S -0.02545 -0.39257 -0.71955
156 Mo -0.00596 0.71443 -0.84809
157 S 0.00544 -0.22781 0.96538
158 S 0.00689 -0.58756 -0.57554
159 Mo 0.00000 0.94255 -0.58560
160 S 0.01425 -0.51862 0.84558
161 S 0.02545 -0.39257 -0.71955
162 Mo 0.00000 1.07280 -0.27232
163 S -0.01286 -0.74733 0.63670
164 S 0.00673 -0.11296 -0.82152
165 Mo 0.00591 1.10402 0.07399
166 S 0.00000 -0.91093 0.38028
167 S 0.00000 0.11226 -0.78110
168 Mo 0.00189 1.07425 -0.26721
169 S 0.00000 -0.74649 0.64417
170 S 0.00000 -0.13834 -0.82124
171 Mo -0.00591 1.10402 0.07399
172 S -0.00474 -0.88693 0.38983
173 S 0.00889 0.12662 -0.83106
174 Mo -0.00189 1.07425 -0.26721
175 S 0.01286 -0.74733 0.63670
176 S -0.00673 -0.11296 -0.82152
177 Mo 0.00000 1.10945 0.07911
178 S 0.00474 -0.88693 0.38983
179 S -0.00889 0.12662 -0.83106
Timing: incl. excl.
-----------------------------------------------------------
Forces: 34.162 34.162 0.4% |
Hamiltonian: 0.793 0.000 0.0% |
Atomic: 0.089 0.002 0.0% |
XC Correction: 0.087 0.087 0.0% |
Calculate atomic Hamiltonians: 0.036 0.036 0.0% |
Communicate: 0.041 0.041 0.0% |
Hartree integrate/restrict: 0.022 0.022 0.0% |
Initialize Hamiltonian: 0.000 0.000 0.0% |
Poisson: 0.308 0.017 0.0% |
Communicate from 1D: 0.040 0.040 0.0% |
Communicate from 2D: 0.029 0.029 0.0% |
Communicate to 1D: 0.028 0.028 0.0% |
Communicate to 2D: 0.052 0.052 0.0% |
FFT 1D: 0.038 0.038 0.0% |
FFT 2D: 0.104 0.104 0.0% |
XC 3D grid: 0.281 0.281 0.0% |
vbar: 0.015 0.015 0.0% |
LCAO initialization: 83.747 0.175 0.0% |
LCAO eigensolver: 3.011 0.005 0.0% |
Calculate projections: 0.000 0.000 0.0% |
DenseAtomicCorrection: 0.000 0.000 0.0% |
Distribute overlap matrix: 1.895 1.895 0.0% |
Orbital Layouts: 1.080 1.080 0.0% |
Potential matrix: 0.004 0.004 0.0% |
Sum over cells: 0.026 0.026 0.0% |
LCAO to grid: 80.029 80.029 0.9% |
Set positions (LCAO WFS): 0.533 0.394 0.0% |
Basic WFS set positions: 0.013 0.013 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
P tci: 0.000 0.000 0.0% |
ST tci: 0.047 0.047 0.0% |
mktci: 0.077 0.077 0.0% |
SCF-cycle: 8775.765 0.074 0.0% |
Davidson: 8703.614 1102.857 12.4% |----|
Apply hamiltonian: 168.185 168.185 1.9% ||
Subspace diag: 1533.748 0.005 0.0% |
calc_h_matrix: 635.891 471.072 5.3% |-|
Apply hamiltonian: 164.819 164.819 1.9% ||
diagonalize: 23.099 23.099 0.3% |
rotate_psi: 874.754 874.754 9.8% |---|
calc. matrices: 3882.414 3171.481 35.6% |-------------|
Apply hamiltonian: 710.934 710.934 8.0% |--|
diagonalize: 248.665 248.665 2.8% ||
rotate_psi: 1767.744 1767.744 19.9% |-------|
Density: 20.941 0.001 0.0% |
Atomic density matrices: 0.393 0.393 0.0% |
Mix: 0.950 0.950 0.0% |
Multipole moments: 0.011 0.011 0.0% |
Pseudo density: 19.586 10.480 0.1% |
Symmetrize density: 9.105 9.105 0.1% |
Hamiltonian: 27.749 0.004 0.0% |
Atomic: 3.206 0.078 0.0% |
XC Correction: 3.128 3.128 0.0% |
Calculate atomic Hamiltonians: 1.011 1.011 0.0% |
Communicate: 1.379 1.379 0.0% |
Hartree integrate/restrict: 0.791 0.791 0.0% |
Poisson: 10.866 0.705 0.0% |
Communicate from 1D: 1.406 1.406 0.0% |
Communicate from 2D: 1.081 1.081 0.0% |
Communicate to 1D: 0.849 0.849 0.0% |
Communicate to 2D: 1.893 1.893 0.0% |
FFT 1D: 1.282 1.282 0.0% |
FFT 2D: 3.650 3.650 0.0% |
XC 3D grid: 10.381 10.381 0.1% |
vbar: 0.111 0.111 0.0% |
Orthonormalize: 23.388 0.000 0.0% |
calc_s_matrix: 4.626 4.626 0.1% |
inverse-cholesky: 7.126 7.126 0.1% |
projections: 0.000 0.000 0.0% |
rotate_psi_s: 11.635 11.635 0.1% |
Set symmetry: 0.001 0.001 0.0% |
Other: 2.596 2.596 0.0% |
-----------------------------------------------------------
Total: 8897.064 100.0%
Memory usage: 5.53 GiB
Date: Thu Mar 30 15:38:42 2023