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Fixing buildbot error in test-suite/epw_2D

This commit is contained in:
Sabyasachi Tiwari 2025-01-23 14:57:06 +00:00 committed by giannozz
parent d88066033a
commit d6f0dece88
12 changed files with 16441 additions and 12237 deletions
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pseudo/Mo-PBE.upf
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pseudo/S-PBE.upf
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test-suite/epw_2D/benchmark.out.git.inp=epw1.in.args=3
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test-suite/epw_2D/benchmark.out.git.inp=epw2.in.args=3
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@ -1,3 +1,11 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
``:oss/
`.+s+. .+ys--yh+ `./ss+.
@ -29,7 +37,7 @@
npj Comput Mater 9, 156 (2023)
Program EPW v.5.9 starts on 20Aug2024 at 20:23:52
Program EPW v.5.9 starts on 22Jan2025 at 17:50:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -40,19 +48,21 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
41607 MiB available memory on the printing compute node when the environment starts
K-points division: npool = 8
184402 MiB available memory on the printing compute node when the environment starts
Reading input from epw2.in
Waiting for input...
Reading input from standard input
etf_mem = 3 results in the internal parameter lfast_kmesh switched on for efficient k mesh generation.
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
WARNING: The use of etf_mem == 3 has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use etf_mem == 1.
WARNING: The use of lfast_kmesh has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use lfast_kmesh = .FALSE.
Reading supplied temperature list.
@ -96,7 +106,7 @@
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
@ -117,11 +127,11 @@
Quadrupole tensor is correctly read:
------------------------------------
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x 0.00000 0.00000 0.00000 -0.00000 -0.00000 -5.53266
1 y -5.53266 5.53266 0.00000 -0.00000 -0.00000 0.00000
1 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
1 x 0.00000 0.00000 0.00000 0.00000 0.00000 -5.53266
1 y -5.53266 5.53266 0.00000 0.00000 0.00000 0.00000
1 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2 x 0.00000 0.00000 0.00000 0.00000 -0.17419 -0.39121
2 y -0.39122 0.39121 0.00000 -0.17419 -0.00000 0.00000
2 y -0.39122 0.39121 0.00000 -0.17419 0.00000 0.00000
2 z 7.85763 7.85763 -0.29698 0.00000 0.00000 0.00000
3 x 0.00000 0.00000 0.00000 0.00000 0.17419 -0.39121
3 y -0.39122 0.39121 0.00000 0.17419 0.00000 0.00000
@ -135,6 +145,12 @@
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 19
Number of WS vectors for phonons 7
Number of WS vectors for electron-phonon 7
Maximum number of cores for efficient parallelization 63
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
@ -142,15 +158,15 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 252Mb
Memory usage: VmHWM = 196Mb
VmPeak = 3943Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 140
Size of k point mesh for interpolation: 48
Max number of k points per pool: 48
Number of k-points inside fsthick * 1.2 in the full BZ: 164
Size of k point mesh for interpolation: 56
Max number of k points per pool: 8
Fermi energy coarse grid = -5.953591 eV
Fermi energy coarse grid = -5.949796 eV
===================================================================
@ -162,28 +178,24 @@
The Fermi level will be determined with 2.00000 electrons
ibndmin = 3 ebndmin = -3.985 eV
ibndmax = 4 ebndmax = -3.959 eV
ibndmin = 3 ebndmin = -3.997 eV
ibndmax = 4 ebndmax = -3.949 eV
Number of ep-matrix elements per pool : 864 ~= 6.75 Kb (@ 8 bytes/ DP)
File ./Fepmatkqcb1/mos2.epmatkqcb1_0 deleted, as requested
File ./Fsparsecb/sparsecb_0 deleted, as requested
Number of ep-matrix elements per pool : 144 ~= 1.12 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 681
We only need to compute 108 q-points
Number selected, total 100 482
We only need to compute 199 q-points
Valence band maximum = -6.084973 eV
Conduction band minimum = -3.984996 eV
Valence band maximum = -5.987926 eV
Conduction band minimum = -3.996847 eV
Temperature 300.000 K
Mobility CB Fermi level = -4.218925 eV
Mobility CB Fermi level = -4.221046 eV
Temperature 500.000 K
Mobility CB Fermi level = -4.391291 eV
Mobility CB Fermi level = -4.393603 eV
===================================================================
Scattering rate for IBTE
@ -198,20 +210,20 @@
Save matrix elements larger than threshold: 0.308641975309E-22
Progression iq (fine) = 100/ 108
Adaptative smearing el-ph = Min: 4.485020 meV
Max: 15.384658 meV
300.000 -4.2189 0.100001E+11
500.000 -4.3913 0.100000E+11
Progression iq (fine) = 100/ 199
Adaptative smearing el-ph = Min: 4.460931 meV
Max: 16.714035 meV
300.000 -4.2210 0.100000E+11
500.000 -4.3936 0.999994E+10
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 18Mb
VmPeak = 252Mb
Memory usage: VmHWM = 214Mb
VmPeak = 4056Mb
===================================================================
Number of elements per core 1696
Number of elements per core 598
Symmetry mapping finished
=============================================================================================
@ -223,11 +235,11 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.86736E-18 0.121845E+02 -0.127919E-14 0.000000E+00
-0.21684E-18 -0.124639E-14 0.121845E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 0.30493E-19 0.164148E+02 0.163999E-16 0.000000E+00
-0.13417E-17 0.327999E-16 0.164148E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.16263E-18 0.364428E+01 -0.336198E-15 0.000000E+00
0.32526E-18 -0.352598E-15 0.364428E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.57598E-19 0.519252E+01 -0.410002E-17 0.000000E+00
-0.20329E-18 -0.184501E-16 0.519252E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -241,14 +253,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 -0.54210E-18 0.108275E+02 -0.124639E-14 0.000000E+00
0.86736E-18 -0.111519E-14 0.108275E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.54210E-18 0.155542E+02 -0.635497E-16 0.000000E+00
-0.66407E-18 -0.963496E-16 0.155542E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 0.81315E-19 0.336642E+01 -0.332098E-15 0.000000E+00
0.10842E-18 -0.344398E-15 0.336642E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 -0.33881E-20 0.497144E+01 0.205001E-16 0.000000E+00
-0.21684E-18 0.307502E-16 0.497144E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.108275E+02 Max error
0.155542E+02 Max error
Iteration number: 2
=============================================================================================
@ -256,14 +268,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.43368E-18 0.106150E+02 -0.118079E-14 0.000000E+00
0.21684E-18 -0.131199E-14 0.106150E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.82670E-18 0.155906E+02 -0.307499E-16 0.000000E+00
-0.31171E-18 0.245999E-16 0.155906E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.81315E-19 0.331325E+01 -0.356698E-15 0.000000E+00
-0.16263E-18 -0.360798E-15 0.331325E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 -0.33881E-19 0.500140E+01 0.184501E-16 0.000000E+00
-0.67763E-19 -0.225501E-16 0.500140E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.212518E+00 Max error
0.364312E-01 Max error
Iteration number: 3
=============================================================================================
@ -271,14 +283,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.32526E-18 0.106634E+02 -0.104959E-14 0.000000E+00
0.21684E-18 -0.124639E-14 0.106634E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.56921E-18 0.155626E+02 -0.120950E-15 0.000000E+00
-0.16263E-18 0.000000E+00 0.155626E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 0.81315E-19 0.332373E+01 -0.295199E-15 0.000000E+00
-0.10842E-18 -0.344398E-15 0.332373E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 -0.54210E-19 0.499188E+01 0.123001E-16 0.000000E+00
-0.17618E-18 0.143501E-16 0.499188E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.484483E-01 Max error
0.280214E-01 Max error
Iteration number: 4
=============================================================================================
@ -286,14 +298,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 -0.86736E-18 0.106326E+02 -0.114799E-14 0.000000E+00
0.43368E-18 -0.131199E-14 0.106326E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.56243E-18 0.155601E+02 0.000000E+00 0.000000E+00
0.58276E-18 0.225499E-16 0.155601E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 0.54210E-19 0.331870E+01 -0.340298E-15 0.000000E+00
-0.54210E-19 -0.319798E-15 0.331870E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 -0.74539E-19 0.499304E+01 -0.205001E-16 0.000000E+00
-0.20329E-18 0.225501E-16 0.499304E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.308461E-01 Max error
0.247119E-02 Max error
Iteration number: 5
=============================================================================================
@ -301,14 +313,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.21684E-18 0.106305E+02 -0.118079E-14 0.000000E+00
0.65052E-18 -0.131199E-14 0.106305E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 0.20329E-19 0.155587E+02 0.286999E-16 0.000000E+00
0.10842E-18 0.819997E-16 0.155587E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.29816E-18 0.331842E+01 -0.356698E-15 0.000000E+00
-0.21684E-18 -0.327998E-15 0.331842E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.10842E-18 0.499267E+01 0.000000E+00 0.000000E+00
0.81315E-19 -0.246001E-16 0.499267E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.205461E-02 Max error
0.142633E-02 Max error
Iteration number: 6
=============================================================================================
@ -316,14 +328,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 -0.21684E-18 0.106290E+02 -0.111519E-14 0.000000E+00
0.21684E-18 -0.108239E-14 0.106290E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.11520E-18 0.155582E+02 -0.204999E-17 0.000000E+00
-0.78605E-18 -0.409998E-16 0.155582E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 0.00000E+00 0.331827E+01 -0.323898E-15 0.000000E+00
0.16263E-18 -0.327998E-15 0.331827E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.67763E-19 0.499270E+01 -0.143501E-16 0.000000E+00
-0.59631E-18 0.102501E-16 0.499270E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.149246E-02 Max error
0.482585E-03 Max error
Iteration number: 7
=============================================================================================
@ -331,14 +343,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 -0.65052E-18 0.106283E+02 -0.104959E-14 0.000000E+00
0.65052E-18 -0.137759E-14 0.106283E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.20329E-18 0.155581E+02 0.553498E-16 0.000000E+00
0.67763E-19 -0.266499E-16 0.155581E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.54210E-19 0.331819E+01 -0.286999E-15 0.000000E+00
-0.10842E-18 -0.311598E-15 0.331819E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.33881E-20 0.499268E+01 0.205001E-17 0.000000E+00
-0.25750E-18 -0.615003E-17 0.499268E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.749388E-03 Max error
0.119436E-03 Max error
Iteration number: 8
=============================================================================================
@ -346,14 +358,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.32526E-18 0.106280E+02 -0.127919E-14 0.000000E+00
-0.65052E-18 -0.121359E-14 0.106280E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.75894E-18 0.155581E+02 -0.106600E-15 0.000000E+00
-0.11520E-17 0.327999E-16 0.155581E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.13553E-18 0.331816E+01 -0.315698E-15 0.000000E+00
-0.54210E-19 -0.286999E-15 0.331816E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.67763E-20 0.499268E+01 0.102501E-16 0.000000E+00
0.31171E-18 -0.410002E-17 0.499268E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.246173E-03 Max error
0.515124E-04 Max error
Iteration number: 9
=============================================================================================
@ -361,14 +373,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 0.10842E-18 0.106279E+02 -0.114799E-14 0.000000E+00
0.21684E-18 -0.121359E-14 0.106279E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.20329E-19 0.155580E+02 0.266499E-16 0.000000E+00
-0.10300E-17 0.717497E-16 0.155580E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 -0.10842E-18 0.331815E+01 -0.332098E-15 0.000000E+00
-0.10842E-18 -0.344398E-15 0.331815E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 0.50822E-19 0.499268E+01 -0.102501E-16 0.000000E+00
-0.12197E-18 -0.205001E-17 0.499268E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.112198E-03 Max error
0.138836E-04 Max error
Iteration number: 10
=============================================================================================
@ -376,14 +388,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.10000E+11 -0.21684E-18 0.106279E+02 -0.121359E-14 0.000000E+00
-0.21684E-18 -0.147599E-14 0.106279E+02 0.000000E+00
300.000 -4.2210 0.10000E+11 -0.76572E-18 0.155580E+02 0.245999E-16 0.000000E+00
-0.59631E-18 0.819997E-16 0.155580E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.10000E+11 0.13553E-18 0.331815E+01 -0.332098E-15 0.000000E+00
-0.16263E-18 -0.344398E-15 0.331815E+01 0.000000E+00
500.000 -4.3936 0.99999E+10 -0.11520E-18 0.499268E+01 0.307502E-16 0.000000E+00
-0.67763E-19 -0.164001E-16 0.499268E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.474234E-04 Max error
0.523214E-05 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
@ -393,21 +405,21 @@
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 20352
Number of contributing elements for the master core 7176
=============================================================================================
Temp Fermi Elec density Population SR Drift Elec mobility
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.49154E-10 0.162980E+02 -0.318671E-05 0.000000E+00
-0.19516E-17 0.591101E-05 0.162980E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 0.16511E-10 0.186287E+02 -0.499808E-05 0.000000E+00
-0.40658E-18 0.944252E-05 0.186287E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.40460E-11 0.631809E+01 -0.713431E-06 0.000000E+00
0.27105E-18 0.108489E-05 0.631809E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 0.10466E-10 0.704022E+01 -0.110556E-05 0.000000E+00
-0.12197E-18 0.156019E-05 0.704022E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.567011E+01 Max error
0.307063E+01 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
@ -420,14 +432,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.68366E-10 0.144828E+02 -0.264626E-05 0.000000E+00
0.47054E-16 0.548334E-05 0.144828E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.19367E-09 0.176520E+02 -0.450554E-05 0.000000E+00
-0.34694E-17 0.926950E-05 0.176520E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 0.18961E-10 0.583637E+01 -0.615484E-06 0.000000E+00
0.62884E-17 0.102004E-05 0.583637E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.16415E-10 0.674048E+01 -0.101227E-05 0.000000E+00
0.28596E-17 0.152387E-05 0.674048E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.181517E+01 Max error
0.976660E+00 Max error
Iteration number: 2
@ -436,14 +448,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.23998E-08 0.141986E+02 -0.230017E-05 0.000000E+00
0.79103E-15 0.422449E-05 0.141986E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.74159E-09 0.176933E+02 -0.427433E-05 0.000000E+00
0.30678E-15 0.835672E-05 0.176933E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.21582E-09 0.574419E+01 -0.554276E-06 0.000000E+00
0.67600E-16 0.812129E-06 0.574419E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.59393E-10 0.678110E+01 -0.966227E-06 0.000000E+00
0.20397E-16 0.141830E-05 0.678110E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.284263E+00 Max error
0.413447E-01 Max error
Iteration number: 3
@ -452,14 +464,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.36729E-08 0.142634E+02 -0.230243E-05 0.000000E+00
0.45190E-15 0.417185E-05 0.142634E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.10542E-08 0.176615E+02 -0.432616E-05 0.000000E+00
0.38652E-16 0.830587E-05 0.176615E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.37732E-09 0.576236E+01 -0.554065E-06 0.000000E+00
0.45591E-16 0.805986E-06 0.576236E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.10319E-09 0.676819E+01 -0.974753E-06 0.000000E+00
0.27037E-16 0.142189E-05 0.676819E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.648043E-01 Max error
0.318007E-01 Max error
Iteration number: 4
@ -468,14 +480,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.55765E-08 0.142221E+02 -0.236840E-05 0.000000E+00
0.59479E-15 0.423632E-05 0.142221E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.13789E-08 0.176587E+02 -0.433858E-05 0.000000E+00
0.23329E-15 0.829624E-05 0.176587E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.57249E-09 0.575363E+01 -0.561383E-06 0.000000E+00
0.52367E-16 0.814289E-06 0.575363E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.14548E-09 0.676977E+01 -0.974102E-06 0.000000E+00
0.46404E-16 0.141828E-05 0.676977E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.412596E-01 Max error
0.280448E-02 Max error
Iteration number: 5
@ -484,14 +496,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.71034E-08 0.142194E+02 -0.236131E-05 0.000000E+00
0.34933E-15 0.419003E-05 0.142194E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.16991E-08 0.176571E+02 -0.433750E-05 0.000000E+00
0.31371E-15 0.828160E-05 0.176571E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.74424E-09 0.575314E+01 -0.561134E-06 0.000000E+00
0.37839E-16 0.809177E-06 0.575314E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.18841E-09 0.676927E+01 -0.974600E-06 0.000000E+00
0.61949E-16 0.141765E-05 0.676927E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.274824E-02 Max error
0.161870E-02 Max error
Iteration number: 6
@ -500,14 +512,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.89051E-08 0.142174E+02 -0.236540E-05 0.000000E+00
0.31117E-15 0.419477E-05 0.142174E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.20213E-08 0.176566E+02 -0.433939E-05 0.000000E+00
0.43706E-15 0.828159E-05 0.176566E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.93410E-09 0.575289E+01 -0.561458E-06 0.000000E+00
0.33773E-16 0.809559E-06 0.575289E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.23119E-09 0.676930E+01 -0.974577E-06 0.000000E+00
0.79418E-16 0.141751E-05 0.676930E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.199630E-02 Max error
0.547671E-03 Max error
Iteration number: 7
@ -516,14 +528,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.10573E-07 0.142164E+02 -0.236764E-05 0.000000E+00
0.13748E-15 0.419171E-05 0.142164E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.23438E-08 0.176564E+02 -0.433926E-05 0.000000E+00
0.55422E-15 0.828039E-05 0.176564E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.11143E-08 0.575274E+01 -0.561696E-06 0.000000E+00
0.22551E-16 0.809270E-06 0.575274E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.27411E-09 0.676928E+01 -0.974593E-06 0.000000E+00
0.96562E-16 0.141747E-05 0.676928E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.100238E-02 Max error
0.135545E-03 Max error
Iteration number: 8
@ -532,14 +544,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.12368E-07 0.142160E+02 -0.236805E-05 0.000000E+00
0.42501E-16 0.419071E-05 0.142160E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.26660E-08 0.176564E+02 -0.433940E-05 0.000000E+00
0.67855E-15 0.828026E-05 0.176564E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.13038E-08 0.575270E+01 -0.561741E-06 0.000000E+00
0.15450E-16 0.809174E-06 0.575270E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.31700E-09 0.676928E+01 -0.974592E-06 0.000000E+00
0.11362E-15 0.141746E-05 0.676928E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.329280E-03 Max error
0.584599E-04 Max error
Iteration number: 9
@ -548,14 +560,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.14132E-07 0.142159E+02 -0.236846E-05 0.000000E+00
-0.10712E-15 0.419040E-05 0.142159E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.29880E-08 0.176564E+02 -0.433941E-05 0.000000E+00
0.80003E-15 0.828016E-05 0.176564E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.14904E-08 0.575268E+01 -0.561775E-06 0.000000E+00
0.64510E-17 0.809143E-06 0.575268E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.35988E-09 0.676928E+01 -0.974592E-06 0.000000E+00
0.13139E-15 0.141745E-05 0.676928E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.150076E-03 Max error
0.157561E-04 Max error
Iteration number: 10
@ -564,14 +576,14 @@
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
=============================================================================================
300.000 -4.2189 0.74761E+10 -0.15964E-07 0.142158E+02 -0.236861E-05 0.000000E+00
-0.22530E-15 0.419018E-05 0.142158E+02 0.000000E+00
300.000 -4.2210 0.88116E+10 -0.33094E-08 0.176564E+02 -0.433942E-05 0.000000E+00
0.92308E-15 0.828014E-05 0.176564E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -4.3913 0.57680E+10 -0.16821E-08 0.575268E+01 -0.561788E-06 0.000000E+00
-0.14095E-17 0.809126E-06 0.575268E+01 0.000000E+00
500.000 -4.3936 0.73755E+10 -0.40272E-09 0.676928E+01 -0.974592E-06 0.000000E+00
0.14882E-15 0.141745E-05 0.676928E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.634334E-04 Max error
0.593781E-05 Max error
Iteration number: 11
=============================================================================================
@ -589,30 +601,30 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.19522E-07 -0.20495E-23 0.00000E+00 | 0.19522E-07 -0.38171E-14 0.00000E+00
-0.19970E-23 0.19522E-07 0.00000E+00 | 0.70803E-14 0.19522E-07 0.00000E+00
0.26299E-07 0.26276E-25 0.00000E+00 | 0.26299E-07 -0.70562E-14 0.00000E+00
0.52551E-25 0.26299E-07 0.00000E+00 | 0.13331E-13 0.26299E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.16298E+02 -0.17110E-14 0.00000E+00 | 0.23153E-07 -0.51920E+01 0.00000E+00
-0.16672E-14 0.16298E+02 0.00000E+00 | 0.96306E+01 0.28942E-07 0.00000E+00
0.18629E+02 0.18612E-16 0.00000E+00 | 0.15192E-07 -0.71244E+01 0.00000E+00
0.37224E-16 0.18629E+02 0.00000E+00 | 0.13460E+02 0.35449E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.142062E-08 -0.318566E+00 0.000000E+00
0.590908E+00 0.177578E-08 0.000000E+00
0.815538E-09 -0.382442E+00 0.000000E+00
0.722521E+00 0.190292E-08 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.58388E-08 -0.53865E-24 0.00000E+00 | 0.58388E-08 -0.65931E-15 0.00000E+00
-0.56493E-24 0.58388E-08 0.00000E+00 | 0.10026E-14 0.58388E-08 0.00000E+00
0.83193E-08 -0.65689E-26 0.00000E+00 | 0.83193E-08 -0.13064E-14 0.00000E+00
-0.29560E-25 0.83193E-08 0.00000E+00 | 0.18436E-14 0.83193E-08 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.63181E+01 -0.58287E-15 0.00000E+00 | 0.26130E-07 -0.29984E+01 0.00000E+00
-0.61130E-15 0.63181E+01 0.00000E+00 | 0.45596E+01 0.33596E-07 0.00000E+00
0.70402E+01 -0.55590E-17 0.00000E+00 | 0.66999E-07 -0.41699E+01 0.00000E+00
-0.25015E-16 0.70402E+01 0.00000E+00 | 0.58846E+01 0.20100E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.413573E-08 -0.474577E+00 0.000000E+00
0.721671E+00 0.531737E-08 0.000000E+00
0.951664E-08 -0.592292E+00 0.000000E+00
0.835857E+00 0.285499E-08 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -621,30 +633,30 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.17028E-07 -0.19444E-23 0.00000E+00 | 0.17028E-07 -0.28371E-14 0.00000E+00
-0.23648E-23 0.17028E-07 0.00000E+00 | 0.50190E-14 0.17028E-07 0.00000E+00
0.24927E-07 0.39414E-25 0.00000E+00 | 0.24927E-07 -0.61263E-14 0.00000E+00
0.13138E-24 0.24927E-07 0.00000E+00 | 0.11690E-13 0.24927E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.14216E+02 -0.16233E-14 0.00000E+00 | -0.15064E-05 -0.44243E+01 0.00000E+00
-0.19743E-14 0.14216E+02 0.00000E+00 | 0.78268E+01 -0.23226E-05 0.00000E+00
0.17656E+02 0.27918E-16 0.00000E+00 | -0.57384E-05 -0.65261E+01 0.00000E+00
0.93059E-16 0.17656E+02 0.00000E+00 | 0.12453E+02 -0.69299E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.105966E-06 -0.311226E+00 0.000000E+00
0.550573E+00 -0.163384E-06 0.000000E+00
-0.325004E-06 -0.369620E+00 0.000000E+00
0.705280E+00 -0.392486E-06 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.53163E-08 -0.53208E-24 0.00000E+00 | 0.53163E-08 -0.51917E-15 0.00000E+00
-0.55179E-24 0.53163E-08 0.00000E+00 | 0.74775E-15 0.53163E-08 0.00000E+00
0.79991E-08 0.49267E-25 0.00000E+00 | 0.79991E-08 -0.11517E-14 0.00000E+00
-0.26276E-25 0.79991E-08 0.00000E+00 | 0.16750E-14 0.79991E-08 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.57527E+01 -0.57576E-15 0.00000E+00 | -0.42227E-06 -0.25932E+01 0.00000E+00
-0.59708E-15 0.57527E+01 0.00000E+00 | 0.37348E+01 -0.12053E-05 0.00000E+00
0.67693E+01 0.41692E-16 0.00000E+00 | -0.16514E-05 -0.38230E+01 0.00000E+00
-0.22236E-16 0.67693E+01 0.00000E+00 | 0.55602E+01 -0.20033E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.734046E-07 -0.450774E+00 0.000000E+00
0.649235E+00 -0.209524E-06 0.000000E+00
-0.243961E-06 -0.564760E+00 0.000000E+00
0.821391E+00 -0.295944E-06 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Unfolding on the coarse grid
@ -656,21 +668,18 @@
Electron-Phonon interpolation
ep-interp : 0.17s CPU 0.18s WALL ( 108 calls)
ep-interp : 0.71s CPU 26.16s WALL ( 199 calls)
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
DynW2B : 0.03s CPU 0.03s WALL ( 108 calls)
HamW2B : 0.07s CPU 0.08s WALL ( 6180 calls)
ephW2Bp : 0.02s CPU 0.03s WALL ( 108 calls)
ephW2B : 0.02s CPU 0.02s WALL ( 216 calls)
vmeW2B : 0.01s CPU 0.01s WALL ( 432 calls)
vmeW2Bp : 0.01s CPU 0.01s WALL ( 108 calls)
rgd_blk_epw : 0.01s CPU 0.01s WALL ( 216 calls)
print_ibte : 0.01s CPU 0.01s WALL ( 108 calls)
DynW2B : 0.01s CPU 0.02s WALL ( 199 calls)
HamW2B : 0.03s CPU 0.04s WALL ( 1745 calls)
ephW2Bp : 0.03s CPU 0.05s WALL ( 199 calls)
vmeW2Bp : 0.02s CPU 0.03s WALL ( 199 calls)
print_ibte : 0.17s CPU 25.52s WALL ( 199 calls)
Total program execution
EPW : 0.21s CPU 0.23s WALL
EPW : 0.76s CPU 26.24s WALL
% Copyright (C) 2016-2023 EPW-Collaboration

382
test-suite/epw_2D/benchmark.out.git.inp=epw3.in.args=5
View File

@ -1,3 +1,11 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
``:oss/
`.+s+. .+ys--yh+ `./ss+.
@ -29,7 +37,7 @@
npj Comput Mater 9, 156 (2023)
Program EPW v.5.9 starts on 20Aug2024 at 20:24: 8
Program EPW v.5.9 starts on 22Jan2025 at 17:50:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -40,19 +48,21 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
41595 MiB available memory on the printing compute node when the environment starts
K-points division: npool = 8
184397 MiB available memory on the printing compute node when the environment starts
Reading input from epw3.in
Waiting for input...
Reading input from standard input
etf_mem = 3 results in the internal parameter lfast_kmesh switched on for efficient k mesh generation.
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
WARNING: The use of etf_mem == 3 has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use etf_mem == 1.
WARNING: The use of lfast_kmesh has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use lfast_kmesh = .FALSE.
Reading supplied temperature list.
@ -96,7 +106,7 @@
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
@ -117,11 +127,11 @@
Quadrupole tensor is correctly read:
------------------------------------
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x 0.00000 0.00000 0.00000 -0.00000 -0.00000 -5.53266
1 y -5.53266 5.53266 0.00000 -0.00000 -0.00000 0.00000
1 z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
1 x 0.00000 0.00000 0.00000 0.00000 0.00000 -5.53266
1 y -5.53266 5.53266 0.00000 0.00000 0.00000 0.00000
1 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2 x 0.00000 0.00000 0.00000 0.00000 -0.17419 -0.39121
2 y -0.39122 0.39121 0.00000 -0.17419 -0.00000 0.00000
2 y -0.39122 0.39121 0.00000 -0.17419 0.00000 0.00000
2 z 7.85763 7.85763 -0.29698 0.00000 0.00000 0.00000
3 x 0.00000 0.00000 0.00000 0.00000 0.17419 -0.39121
3 y -0.39122 0.39121 0.00000 0.17419 0.00000 0.00000
@ -135,6 +145,12 @@
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 19
Number of WS vectors for phonons 7
Number of WS vectors for electron-phonon 7
Maximum number of cores for efficient parallelization 63
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
@ -142,15 +158,15 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 252Mb
Memory usage: VmHWM = 194Mb
VmPeak = 3943Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 75
Size of k point mesh for interpolation: 36
Max number of k points per pool: 36
Number of k-points inside fsthick * 1.2 in the full BZ: 99
Size of k point mesh for interpolation: 44
Max number of k points per pool: 6
Fermi energy coarse grid = -5.953591 eV
Fermi energy coarse grid = -5.949796 eV
===================================================================
@ -162,28 +178,25 @@
The Fermi level will be determined with 2.00000 electrons
ibndmin = 1 ebndmin = -6.075 eV
ibndmax = 2 ebndmax = -5.954 eV
ibndmin = 1 ebndmin = -6.074 eV
ibndmax = 2 ebndmax = -5.950 eV
Number of ep-matrix elements per pool : 648 ~= 5.06 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/mos2.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 873
We only need to compute 109 q-points
Number selected, total 100 399
Number selected, total 200 838
We only need to compute 227 q-points
Valence band maximum = -5.953591 eV
Conduction band minimum = -3.872373 eV
Valence band maximum = -5.949796 eV
Conduction band minimum = -3.878700 eV
Temperature 300.000 K
Mobility VB Fermi level = -5.749361 eV
Mobility VB Fermi level = -5.744131 eV
Temperature 500.000 K
Mobility VB Fermi level = -5.593278 eV
Mobility VB Fermi level = -5.585381 eV
===================================================================
Scattering rate for IBTE
@ -198,20 +211,23 @@
Save matrix elements larger than threshold: 0.308641975309E-22
Progression iq (fine) = 100/ 109
Adaptative smearing el-ph = Min: 2.208605 meV
Max: 16.346558 meV
300.000 -5.7494 0.999991E+10
500.000 -5.5933 0.999997E+10
Progression iq (fine) = 100/ 227
Adaptative smearing el-ph = Min: 5.930450 meV
Max: 21.073028 meV
Progression iq (fine) = 200/ 227
Adaptative smearing el-ph = Min: 7.399987 meV
Max: 21.906539 meV
300.000 -5.7441 0.100000E+11
500.000 -5.5854 0.100000E+11
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 18Mb
VmPeak = 252Mb
Memory usage: VmHWM = 218Mb
VmPeak = 4060Mb
===================================================================
Number of elements per core 3544
Number of elements per core 687
Symmetry mapping finished
=============================================================================================
@ -223,11 +239,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.47434E-18 0.193395E+02 -0.223862E-14 0.000000E+00
-0.84026E-18 -0.223862E-14 0.193395E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.00000E+00 0.182943E+02 0.163999E-16 0.000000E+00
-0.89446E-18 -0.819995E-17 0.182943E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 -0.54210E-19 0.956499E+01 -0.108240E-14 0.000000E+00
-0.75894E-18 -0.111520E-14 0.956499E+01 0.000000E+00
500.000 -5.5854 0.10000E+11 0.13553E-18 0.887688E+01 0.000000E+00 0.000000E+00
-0.56920E-18 0.000000E+00 0.887688E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -241,14 +257,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.37947E-18 0.266794E+02 -0.287002E-14 0.000000E+00
0.32526E-18 -0.326363E-14 0.266794E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.37947E-18 0.247946E+02 0.327998E-16 0.000000E+00
0.40658E-18 -0.327998E-16 0.247946E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 -0.81315E-19 0.127772E+02 -0.136120E-14 0.000000E+00
0.86736E-18 -0.150880E-14 0.127772E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 -0.81315E-19 0.116072E+02 -0.163999E-16 0.000000E+00
0.34980E-18 -0.163999E-16 0.116072E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.266794E+02 Max error
0.247946E+02 Max error
Iteration number: 2
=============================================================================================
@ -256,14 +272,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.12062E-17 0.296047E+02 -0.351783E-14 0.000000E+00
-0.73184E-18 -0.307502E-14 0.296047E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.48789E-18 0.272416E+02 -0.163999E-16 0.000000E+00
-0.21413E-17 -0.327998E-16 0.272416E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 -0.62342E-18 0.139424E+02 -0.173840E-14 0.000000E+00
-0.32526E-18 -0.162360E-14 0.139424E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 -0.16263E-18 0.125196E+02 0.000000E+00 0.000000E+00
0.11115E-18 -0.163999E-16 0.125196E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.292530E+01 Max error
0.244701E+01 Max error
Iteration number: 3
=============================================================================================
@ -271,14 +287,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.13281E-17 0.308404E+02 -0.337843E-14 0.000000E+00
0.26292E-17 -0.332923E-14 0.308404E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.20058E-17 0.282250E+02 0.000000E+00 0.000000E+00
-0.13551E-18 -0.163999E-16 0.282250E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.21684E-18 0.143878E+02 -0.168920E-14 0.000000E+00
0.16263E-18 -0.178760E-14 0.143878E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.16263E-18 0.128494E+02 -0.163999E-16 0.000000E+00
-0.72911E-18 0.163999E-16 0.128494E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.123572E+01 Max error
0.983389E+00 Max error
Iteration number: 4
=============================================================================================
@ -286,14 +302,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.16263E-18 0.313753E+02 -0.377203E-14 0.000000E+00
0.78605E-18 -0.318162E-14 0.313753E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.94868E-18 0.286271E+02 0.819995E-17 0.000000E+00
-0.11655E-17 0.163999E-16 0.286271E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.35237E-18 0.145644E+02 -0.180400E-14 0.000000E+00
-0.92157E-18 -0.164000E-14 0.145644E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.10842E-18 0.129711E+02 -0.163999E-16 0.000000E+00
0.13569E-18 -0.163999E-16 0.129711E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.534885E+00 Max error
0.402063E+00 Max error
Iteration number: 5
=============================================================================================
@ -301,14 +317,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.17754E-17 0.316110E+02 -0.395243E-14 0.000000E+00
0.25750E-17 -0.353423E-14 0.316110E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.81315E-19 0.287951E+02 0.245999E-16 0.000000E+00
-0.24937E-17 0.000000E+00 0.287951E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.00000E+00 0.146361E+02 -0.160720E-14 0.000000E+00
-0.48789E-18 -0.177120E-14 0.146361E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.48789E-18 0.130172E+02 0.000000E+00 0.000000E+00
-0.18957E-18 0.819997E-17 0.130172E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.235748E+00 Max error
0.167978E+00 Max error
Iteration number: 6
=============================================================================================
@ -316,14 +332,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.16263E-17 0.317157E+02 -0.378023E-14 0.000000E+00
0.84026E-18 -0.343583E-14 0.317157E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.14366E-17 0.288657E+02 -0.163999E-16 0.000000E+00
0.57951E-18 0.327998E-16 0.288657E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 -0.13553E-18 0.146656E+02 -0.164000E-14 0.000000E+00
-0.59631E-18 -0.170560E-14 0.146656E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 -0.27105E-18 0.130348E+02 0.327999E-16 0.000000E+00
-0.46063E-18 0.163999E-16 0.130348E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.104681E+00 Max error
0.706162E-01 Max error
Iteration number: 7
=============================================================================================
@ -331,14 +347,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.14366E-17 0.317625E+02 -0.361623E-14 0.000000E+00
0.18431E-17 -0.385403E-14 0.317625E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.10571E-17 0.288956E+02 0.163999E-16 0.000000E+00
-0.15347E-17 -0.163999E-16 0.288956E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.29816E-18 0.146779E+02 -0.170560E-14 0.000000E+00
0.43368E-18 -0.182040E-14 0.146779E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.54210E-19 0.130417E+02 -0.491998E-16 0.000000E+00
0.13826E-18 0.000000E+00 0.130417E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.467386E-01 Max error
0.299085E-01 Max error
Iteration number: 8
=============================================================================================
@ -346,14 +362,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.16670E-17 0.317834E+02 -0.373923E-14 0.000000E+00
-0.13553E-18 -0.346043E-14 0.317834E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.21684E-18 0.289083E+02 0.163999E-16 0.000000E+00
-0.69445E-18 -0.163999E-16 0.289083E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.48789E-18 0.146831E+02 -0.168920E-14 0.000000E+00
-0.11384E-17 -0.165640E-14 0.146831E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.81315E-19 0.130444E+02 0.000000E+00 0.000000E+00
-0.29816E-18 0.000000E+00 0.130444E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.209101E-01 Max error
0.126897E-01 Max error
Iteration number: 9
=============================================================================================
@ -361,14 +377,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.74539E-18 0.317927E+02 -0.360803E-14 0.000000E+00
0.10842E-17 -0.351783E-14 0.317927E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.19516E-17 0.289137E+02 -0.327998E-16 0.000000E+00
-0.18160E-17 0.163999E-16 0.289137E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 -0.27105E-18 0.146853E+02 -0.165640E-14 0.000000E+00
-0.10300E-17 -0.172200E-14 0.146853E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 -0.54210E-18 0.130455E+02 0.000000E+00 0.000000E+00
-0.32510E-18 0.163999E-16 0.130455E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.937043E-02 Max error
0.539768E-02 Max error
Iteration number: 10
=============================================================================================
@ -376,14 +392,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.63697E-18 0.317969E+02 -0.378843E-14 0.000000E+00
-0.13553E-18 -0.385403E-14 0.317969E+02 0.000000E+00
300.000 -5.7441 0.10000E+11 0.27105E-19 0.289160E+02 0.163999E-16 0.000000E+00
-0.37947E-18 0.163999E-16 0.289160E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.10000E+11 0.10842E-18 0.146862E+02 -0.172200E-14 0.000000E+00
-0.32526E-18 -0.180400E-14 0.146862E+02 0.000000E+00
500.000 -5.5854 0.10000E+11 0.24395E-18 0.130459E+02 -0.327999E-16 0.000000E+00
-0.16006E-18 0.327999E-16 0.130459E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.420130E-02 Max error
0.229698E-02 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
@ -393,21 +409,21 @@
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 42528
Number of contributing elements for the master core 8244
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.13696E-08 0.195428E+02 0.114883E-04 0.000000E+00
0.54210E-18 -0.145111E-04 0.195428E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.11696E-08 0.184662E+02 0.992404E-05 0.000000E+00
-0.35236E-18 -0.129989E-04 0.184662E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.51494E-09 0.101845E+02 0.314590E-05 0.000000E+00
-0.35237E-18 -0.423710E-05 0.101845E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.42589E-09 0.934874E+01 0.255218E-05 0.000000E+00
-0.32526E-18 -0.357474E-05 0.934874E+01 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.122541E+02 Max error
0.104498E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
@ -420,14 +436,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.38443E-08 0.269599E+02 0.156885E-04 0.000000E+00
-0.58878E-15 -0.196107E-04 0.269599E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.34776E-08 0.250276E+02 0.135280E-04 0.000000E+00
-0.53762E-15 -0.173723E-04 0.250276E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.11381E-08 0.136048E+02 0.426647E-05 0.000000E+00
-0.18919E-15 -0.554903E-05 0.136048E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.10936E-08 0.122242E+02 0.343201E-05 0.000000E+00
-0.18022E-15 -0.464205E-05 0.122242E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.741706E+01 Max error
0.656142E+01 Max error
Iteration number: 2
@ -436,14 +452,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.67110E-08 0.299160E+02 0.221946E-04 0.000000E+00
-0.19707E-14 -0.274855E-04 0.299160E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.61609E-08 0.274976E+02 0.187452E-04 0.000000E+00
-0.18896E-14 -0.240080E-04 0.274976E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.17486E-08 0.148455E+02 0.587216E-05 0.000000E+00
-0.44859E-15 -0.760762E-05 0.148455E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.17468E-08 0.131851E+02 0.461282E-05 0.000000E+00
-0.47084E-15 -0.624686E-05 0.131851E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.295605E+01 Max error
0.247000E+01 Max error
Iteration number: 3
@ -452,14 +468,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.98736E-08 0.311647E+02 0.263562E-04 0.000000E+00
-0.36775E-14 -0.329049E-04 0.311647E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.89905E-08 0.284902E+02 0.220423E-04 0.000000E+00
-0.34301E-14 -0.283647E-04 0.284902E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.24452E-08 0.153198E+02 0.686147E-05 0.000000E+00
-0.78101E-15 -0.890208E-05 0.153198E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.24095E-08 0.135325E+02 0.532687E-05 0.000000E+00
-0.76951E-15 -0.719789E-05 0.135325E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.124871E+01 Max error
0.992629E+00 Max error
Iteration number: 4
@ -468,14 +484,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.13259E-07 0.317052E+02 0.287641E-04 0.000000E+00
-0.54121E-14 -0.360390E-04 0.317052E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.12022E-07 0.288961E+02 0.238471E-04 0.000000E+00
-0.50755E-14 -0.307657E-04 0.288961E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.31700E-08 0.155078E+02 0.740501E-05 0.000000E+00
-0.11087E-14 -0.959454E-05 0.155078E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.31072E-08 0.136606E+02 0.569502E-05 0.000000E+00
-0.10973E-14 -0.767874E-05 0.136606E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.540509E+00 Max error
0.405841E+00 Max error
Iteration number: 5
@ -484,14 +500,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.16732E-07 0.319434E+02 0.300473E-04 0.000000E+00
-0.72886E-14 -0.377326E-04 0.319434E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.15116E-07 0.290656E+02 0.247643E-04 0.000000E+00
-0.68157E-14 -0.320000E-04 0.290656E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.39124E-08 0.155841E+02 0.767602E-05 0.000000E+00
-0.14542E-14 -0.994109E-05 0.155841E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.38190E-08 0.137091E+02 0.586836E-05 0.000000E+00
-0.14425E-14 -0.790439E-05 0.137091E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.238226E+00 Max error
0.169556E+00 Max error
Iteration number: 6
@ -500,14 +516,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.20227E-07 0.320492E+02 0.307161E-04 0.000000E+00
-0.92755E-14 -0.386175E-04 0.320492E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.18225E-07 0.291369E+02 0.252171E-04 0.000000E+00
-0.86559E-14 -0.326123E-04 0.291369E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.46625E-08 0.156156E+02 0.780784E-05 0.000000E+00
-0.18113E-14 -0.101092E-04 0.156156E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.45394E-08 0.137277E+02 0.594730E-05 0.000000E+00
-0.17947E-14 -0.800694E-05 0.137277E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.105782E+00 Max error
0.712797E-01 Max error
Iteration number: 7
@ -516,14 +532,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.23716E-07 0.320964E+02 0.310555E-04 0.000000E+00
-0.11334E-13 -0.390698E-04 0.320964E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.21323E-07 0.291671E+02 0.254352E-04 0.000000E+00
-0.10549E-13 -0.329095E-04 0.291671E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.54175E-08 0.156287E+02 0.787014E-05 0.000000E+00
-0.21776E-14 -0.101892E-04 0.156287E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.52625E-08 0.137350E+02 0.598224E-05 0.000000E+00
-0.21531E-14 -0.805257E-05 0.137350E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.472300E-01 Max error
0.301895E-01 Max error
Iteration number: 8
@ -532,14 +548,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.27183E-07 0.321176E+02 0.312257E-04 0.000000E+00
-0.13422E-13 -0.392975E-04 0.321176E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.24402E-07 0.291799E+02 0.255388E-04 0.000000E+00
-0.12455E-13 -0.330515E-04 0.291799E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.61743E-08 0.156341E+02 0.789927E-05 0.000000E+00
-0.25462E-14 -0.102268E-04 0.156341E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.59880E-08 0.137378E+02 0.599752E-05 0.000000E+00
-0.25165E-14 -0.807261E-05 0.137378E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.211300E-01 Max error
0.128089E-01 Max error
Iteration number: 9
@ -548,14 +564,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.30618E-07 0.321270E+02 0.313100E-04 0.000000E+00
-0.15530E-13 -0.394107E-04 0.321270E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.27452E-07 0.291853E+02 0.255876E-04 0.000000E+00
-0.14370E-13 -0.331185E-04 0.291853E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.69316E-08 0.156365E+02 0.791272E-05 0.000000E+00
-0.29204E-14 -0.102442E-04 0.156365E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.67129E-08 0.137389E+02 0.600411E-05 0.000000E+00
-0.28821E-14 -0.808131E-05 0.137389E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.946895E-02 Max error
0.544839E-02 Max error
Iteration number: 10
@ -564,14 +580,14 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.34018E-07 0.321313E+02 0.313514E-04 0.000000E+00
-0.17651E-13 -0.394665E-04 0.321313E+02 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.30475E-07 0.291877E+02 0.256102E-04 0.000000E+00
-0.16279E-13 -0.331499E-04 0.291877E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
500.000 -5.5933 0.93916E+10 -0.76880E-08 0.156374E+02 0.791889E-05 0.000000E+00
-0.32905E-14 -0.102522E-04 0.156374E+02 0.000000E+00
500.000 -5.5854 0.94953E+10 -0.74377E-08 0.137393E+02 0.600694E-05 0.000000E+00
-0.32456E-14 -0.808507E-05 0.137393E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.424548E-02 Max error
0.231857E-02 Max error
Iteration number: 11
=============================================================================================
@ -589,30 +605,30 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.30985E-07 -0.35866E-23 0.00000E+00 | 0.30985E-07 0.18215E-13 0.00000E+00
-0.35866E-23 0.30985E-07 0.00000E+00 | -0.23007E-13 0.30985E-07 0.00000E+00
0.29311E-07 0.26276E-25 0.00000E+00 | 0.29311E-07 0.15752E-13 0.00000E+00
-0.13138E-25 0.29311E-07 0.00000E+00 | -0.20633E-13 0.29311E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.19543E+02 -0.22622E-14 0.00000E+00 | 0.57927E-07 0.15610E+02 0.00000E+00
-0.22622E-14 0.19543E+02 0.00000E+00 | -0.19717E+02 0.53100E-07 0.00000E+00
0.18466E+02 0.16554E-16 0.00000E+00 | 0.61304E-07 0.14270E+02 0.00000E+00
-0.82770E-17 0.18466E+02 0.00000E+00 | -0.18692E+02 0.76630E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.296409E-08 0.798745E+00 0.000000E+00
-0.100891E+01 0.271709E-08 0.000000E+00
0.331981E-08 0.772788E+00 0.000000E+00
-0.101223E+01 0.414977E-08 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.15325E-07 -0.17342E-23 0.00000E+00 | 0.15325E-07 0.47337E-14 0.00000E+00
-0.17867E-23 0.15325E-07 0.00000E+00 | -0.63756E-14 0.15325E-07 0.00000E+00
0.14222E-07 0.00000E+00 0.00000E+00 | 0.14222E-07 0.38827E-14 0.00000E+00
0.00000E+00 0.14222E-07 0.00000E+00 | -0.54383E-14 0.14222E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.10185E+02 -0.11525E-14 0.00000E+00 | 0.64840E-07 0.82022E+01 0.00000E+00
-0.11874E-14 0.10185E+02 0.00000E+00 | -0.11047E+02 0.60209E-07 0.00000E+00
0.93487E+01 0.00000E+00 0.00000E+00 | 0.50455E-07 0.72491E+01 0.00000E+00
0.00000E+00 0.93487E+01 0.00000E+00 | -0.10154E+02 0.50455E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.636651E-08 0.805356E+00 0.000000E+00
-0.108470E+01 0.591176E-08 0.000000E+00
0.539698E-08 0.775410E+00 0.000000E+00
-0.108609E+01 0.539698E-08 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -621,30 +637,30 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.50944E-07 -0.60697E-23 0.00000E+00 | 0.50944E-07 0.49707E-13 0.00000E+00
-0.61748E-23 0.50944E-07 0.00000E+00 | -0.62574E-13 0.50944E-07 0.00000E+00
0.46329E-07 0.26276E-25 0.00000E+00 | 0.46329E-07 0.40650E-13 0.00000E+00
0.26276E-25 0.46329E-07 0.00000E+00 | -0.52618E-13 0.46329E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.32131E+02 -0.38283E-14 0.00000E+00 | -0.29254E-04 0.25909E+02 0.00000E+00
-0.38946E-14 0.32131E+02 0.00000E+00 | -0.32616E+02 -0.30582E-04 0.00000E+00
0.29188E+02 0.16554E-16 0.00000E+00 | -0.24406E-04 0.23299E+02 0.00000E+00
0.16554E-16 0.29188E+02 0.00000E+00 | -0.30158E+02 -0.26061E-04 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.910467E-06 0.806356E+00 0.000000E+00
-0.101508E+01 -0.951769E-06 0.000000E+00
-0.836165E-06 0.798254E+00 0.000000E+00
-0.103326E+01 -0.892862E-06 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.23530E-07 -0.27589E-23 0.00000E+00 | 0.23530E-07 0.11916E-13 0.00000E+00
-0.28903E-23 0.23530E-07 0.00000E+00 | -0.15427E-13 0.23530E-07 0.00000E+00
0.20902E-07 -0.52551E-25 0.00000E+00 | 0.20902E-07 0.91384E-14 0.00000E+00
0.52551E-25 0.20902E-07 0.00000E+00 | -0.12300E-13 0.20902E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.15637E+02 -0.18335E-14 0.00000E+00 | -0.78004E-05 0.13447E+02 0.00000E+00
-0.19209E-14 0.15637E+02 0.00000E+00 | -0.17409E+02 -0.92423E-05 0.00000E+00
0.13739E+02 -0.34543E-16 0.00000E+00 | -0.61316E-05 0.11610E+02 0.00000E+00
0.34543E-16 0.13739E+02 0.00000E+00 | -0.15626E+02 -0.74980E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.498832E-06 0.859923E+00 0.000000E+00
-0.111331E+01 -0.591037E-06 0.000000E+00
-0.446279E-06 0.844983E+00 0.000000E+00
-0.113731E+01 -0.545729E-06 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Unfolding on the coarse grid
@ -656,21 +672,21 @@
Electron-Phonon interpolation
ep-interp : 0.19s CPU 0.21s WALL ( 109 calls)
ep-interp : 0.31s CPU 7.81s WALL ( 227 calls)
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
DynW2B : 0.03s CPU 0.03s WALL ( 109 calls)
HamW2B : 0.05s CPU 0.06s WALL ( 4896 calls)
ephW2Bp : 0.02s CPU 0.03s WALL ( 109 calls)
ephW2B : 0.04s CPU 0.04s WALL ( 473 calls)
vmeW2B : 0.03s CPU 0.03s WALL ( 946 calls)
vmeW2Bp : 0.01s CPU 0.01s WALL ( 109 calls)
rgd_blk_epw : 0.02s CPU 0.02s WALL ( 473 calls)
print_ibte : 0.01s CPU 0.01s WALL ( 109 calls)
DynW2B : 0.01s CPU 0.02s WALL ( 227 calls)
HamW2B : 0.03s CPU 0.04s WALL ( 1506 calls)
ephW2Bp : 0.03s CPU 0.06s WALL ( 227 calls)
ephW2B : 0.02s CPU 0.03s WALL ( 189 calls)
vmeW2B : 0.01s CPU 0.02s WALL ( 378 calls)
vmeW2Bp : 0.02s CPU 0.04s WALL ( 227 calls)
rgd_blk_epw : 0.02s CPU 0.02s WALL ( 189 calls)
print_ibte : 0.16s CPU 6.61s WALL ( 227 calls)
Total program execution
EPW : 0.23s CPU 0.26s WALL
EPW : 0.36s CPU 7.89s WALL
% Copyright (C) 2016-2023 EPW-Collaboration

388
test-suite/epw_2D/benchmark.out.git.inp=epw4.in.args=5
View File

@ -1,3 +1,11 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
``:oss/
`.+s+. .+ys--yh+ `./ss+.
@ -29,7 +37,7 @@
npj Comput Mater 9, 156 (2023)
Program EPW v.5.9 starts on 20Aug2024 at 19:35: 7
Program EPW v.5.9 starts on 22Jan2025 at 17:50:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -40,20 +48,21 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
41789 MiB available memory on the printing compute node when the environment starts
K-points division: npool = 8
184394 MiB available memory on the printing compute node when the environment starts
Reading input from epw4.in
Waiting for input...
Reading input from standard input
etf_mem = 3 results in the internal parameter lfast_kmesh switched on for efficient k mesh generation.
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
WARNING: The use of etf_mem == 3 has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use etf_mem == 1.
WARNING: The use of lfast_kmesh has been tested and validated for cubic and hexagonal materials.
For other materials, use with care and possibly use lfast_kmesh = .FALSE.
Reading supplied temperature list.
@ -67,19 +76,20 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 17131 17131 4855
Using Slab Decomposition
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
@ -109,9 +119,9 @@
a(3) = ( 0.0000 0.0000 5.3363 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.1874 )
b(3) = ( 0.0000 0.0000 0.1874 )
Atoms inside the unit cell:
@ -122,7 +132,7 @@
1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
13 Sym.Ops. (with q -> -q+G )
@ -148,38 +158,49 @@
PseudoPot. # 1 for Mo read from file:
../../pseudo/Mo-PBE.upf
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
MD5 check sum: 4e1c3579de4f68baf863f15f5be96aa1
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
Using radial grid of 1640 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for S read from file:
../../pseudo/S-PBE.upf
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
MD5 check sum: a7319d53700e7dada26ada44d0048388
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1148 points, 6 beta functions with:
Using radial grid of 1146 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.15s CPU 0.16s WALL
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 0.22s CPU 0.27s WALL
EPW : 0.15s CPU 0.16s WALL
EPW : 0.22s CPU 0.27s WALL
-------------------------------------------------------------------
Using mos2.ukk from disk
-------------------------------------------------------------------
Dipole matrix elements calculated
Area is 31.38708819 [Bohr^2]
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
@ -206,77 +227,76 @@
Find optimal range separation length L
L 53.66667 Bohr with IFC = 1.078782248799
L 62.44444 Bohr with IFC = 1.078782248799
L 68.29630 Bohr with IFC = 1.078782248799
L 72.19753 Bohr with IFC = 1.078782248799
L 74.79835 Bohr with IFC = 1.078782248799
L 76.53224 Bohr with IFC = 1.078782248799
L 77.68816 Bohr with IFC = 1.078782248799
L 78.45877 Bohr with IFC = 1.078782248799
L 78.97251 Bohr with IFC = 1.078782248799
L 79.31501 Bohr with IFC = 1.078782248799
L 79.54334 Bohr with IFC = 1.078782248799
L 79.69556 Bohr with IFC = 1.078782248799
L 79.79704 Bohr with IFC = 1.078782248799
L 79.86469 Bohr with IFC = 1.078782248799
L 79.90980 Bohr with IFC = 1.078782248799
L 79.93986 Bohr with IFC = 1.078782248799
L 79.95991 Bohr with IFC = 1.078782248799
L 79.97327 Bohr with IFC = 1.078782248799
L 79.98218 Bohr with IFC = 1.078782248799
L 79.98812 Bohr with IFC = 1.078782248799
L 79.99208 Bohr with IFC = 1.078782248799
L 79.99472 Bohr with IFC = 1.078782248799
L 79.99648 Bohr with IFC = 1.078782248799
L 79.99765 Bohr with IFC = 1.078782248799
L 79.99844 Bohr with IFC = 1.078782248799
L 79.99896 Bohr with IFC = 1.078782248799
L 79.99930 Bohr with IFC = 1.078782248799
L 79.99954 Bohr with IFC = 1.078782248799
L 79.99969 Bohr with IFC = 1.078782248799
L 79.99979 Bohr with IFC = 1.078782248799
L 79.99986 Bohr with IFC = 1.078782248799
L 79.99991 Bohr with IFC = 1.078782248799
L 79.99994 Bohr with IFC = 1.078782248799
L 79.99996 Bohr with IFC = 1.078782248799
L 79.99997 Bohr with IFC = 1.078782248799
L 79.99998 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 53.66667 Bohr with IFC = 1.077836941944
L 62.44444 Bohr with IFC = 1.077836941944
L 68.29630 Bohr with IFC = 1.077836941944
L 72.19753 Bohr with IFC = 1.077836941944
L 74.79835 Bohr with IFC = 1.077836941944
L 76.53224 Bohr with IFC = 1.077836941944
L 77.68816 Bohr with IFC = 1.077836941944
L 78.45877 Bohr with IFC = 1.077836941944
L 78.97251 Bohr with IFC = 1.077836941944
L 79.31501 Bohr with IFC = 1.077836941944
L 79.54334 Bohr with IFC = 1.077836941944
L 79.69556 Bohr with IFC = 1.077836941944
L 79.79704 Bohr with IFC = 1.077836941944
L 79.86469 Bohr with IFC = 1.077836941944
L 79.90980 Bohr with IFC = 1.077836941944
L 79.93986 Bohr with IFC = 1.077836941944
L 79.95991 Bohr with IFC = 1.077836941944
L 79.97327 Bohr with IFC = 1.077836941944
L 79.98218 Bohr with IFC = 1.077836941944
L 79.98812 Bohr with IFC = 1.077836941944
L 79.99208 Bohr with IFC = 1.077836941944
L 79.99472 Bohr with IFC = 1.077836941944
L 79.99648 Bohr with IFC = 1.077836941944
L 79.99765 Bohr with IFC = 1.077836941944
L 79.99844 Bohr with IFC = 1.077836941944
L 79.99896 Bohr with IFC = 1.077836941944
L 79.99930 Bohr with IFC = 1.077836941944
L 79.99954 Bohr with IFC = 1.077836941944
L 79.99969 Bohr with IFC = 1.077836941944
L 79.99979 Bohr with IFC = 1.077836941944
L 79.99986 Bohr with IFC = 1.077836941944
L 79.99991 Bohr with IFC = 1.077836941944
L 79.99994 Bohr with IFC = 1.077836941944
L 79.99996 Bohr with IFC = 1.077836941944
L 79.99997 Bohr with IFC = 1.077836941944
L 79.99998 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
In-plane polarizability in cartesian axis
15.403907621551648 1.1352918934689648E-015
0.0000000000000000 15.403907621549465
Out-of-plane polarizability in cartesian axis 0.77495273224301120
15.3591220261621 0.000000000000000E+000
1.135291893468965E-015 15.3591220261599
Out-of-plane polarizability in cartesian axis 0.775038429315652
Bloch2wane: 1 / 4
Bloch2wane: 2 / 4
Bloch2wane: 3 / 4
Bloch2wane: 4 / 4
Bloch2wanp: 1 / 2
Bloch2wanp: 2 / 2
Bloch2wanp: 1 / 1
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 50Mb
VmPeak = 255Mb
Memory usage: VmHWM = 231Mb
VmPeak = 4012Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 75
Size of k point mesh for interpolation: 36
Max number of k points per pool: 10
Number of k-points inside fsthick * 1.2 in the full BZ: 99
Size of k point mesh for interpolation: 44
Max number of k points per pool: 6
Fermi energy coarse grid = -5.953591 eV
Fermi energy coarse grid = -5.949796 eV
===================================================================
@ -288,25 +308,26 @@
The Fermi level will be determined with 2.00000 electrons
ibndmin = 1 ebndmin = -6.075 eV
ibndmax = 2 ebndmax = -5.954 eV
ibndmin = 1 ebndmin = -6.074 eV
ibndmax = 2 ebndmax = -5.950 eV
Number of ep-matrix elements per pool : 180 ~= 1.41 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/mos2.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 873
We only need to compute 109 q-points
Number selected, total 100 399
Number selected, total 200 838
We only need to compute 227 q-points
Valence band maximum = -5.953591 eV
Conduction band minimum = -3.872373 eV
Valence band maximum = -5.949796 eV
Conduction band minimum = -3.878700 eV
Temperature 300.000 K
Mobility VB Fermi level = -5.749361 eV
Mobility VB Fermi level = -5.744131 eV
===================================================================
Scattering rate for IBTE
@ -321,17 +342,18 @@
Save matrix elements larger than threshold: 0.308641975309E-22
Progression iq (fine) = 100/ 109
300.000 -5.7494 0.999991E+10
Progression iq (fine) = 100/ 227
Progression iq (fine) = 200/ 227
300.000 -5.7441 0.100000E+11
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 50Mb
VmPeak = 255Mb
Memory usage: VmHWM = 236Mb
VmPeak = 4084Mb
===================================================================
Number of elements per core 458
Number of elements per core 348
Symmetry mapping finished
=============================================================================================
@ -343,8 +365,8 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.87278E-17 0.110245E+03 0.656005E-16 0.000000E+00
0.54210E-18 -0.131201E-15 0.110245E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 0.92157E-18 0.856809E+02 -0.655996E-16 0.000000E+00
-0.22226E-17 -0.655996E-16 0.856809E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -358,11 +380,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.28460E-17 0.136117E+03 0.000000E+00 0.000000E+00
0.43368E-17 0.656005E-16 0.136117E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 0.44994E-17 0.101481E+03 0.000000E+00 0.000000E+00
0.39031E-17 0.000000E+00 0.101481E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.136117E+03 Max error
0.101481E+03 Max error
Iteration number: 2
=============================================================================================
@ -370,11 +392,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.36050E-17 0.143172E+03 0.000000E+00 0.000000E+00
-0.34152E-17 0.000000E+00 0.143172E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 0.47163E-17 0.104645E+03 0.655996E-16 0.000000E+00
0.32526E-17 0.655996E-16 0.104645E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.705549E+01 Max error
0.316396E+01 Max error
Iteration number: 3
=============================================================================================
@ -382,11 +404,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.78063E-17 0.145196E+03 0.000000E+00 0.000000E+00
0.10896E-16 0.656005E-16 0.145196E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.25479E-17 0.105316E+03 0.000000E+00 0.000000E+00
-0.98999E-17 -0.655996E-16 0.105316E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.202409E+01 Max error
0.670940E+00 Max error
Iteration number: 4
=============================================================================================
@ -394,11 +416,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.35508E-17 0.145791E+03 0.000000E+00 0.000000E+00
-0.78063E-17 0.000000E+00 0.145791E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.75894E-18 0.105463E+03 -0.147599E-15 0.000000E+00
-0.70137E-17 -0.655996E-16 0.105463E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.595206E+00 Max error
0.146686E+00 Max error
Iteration number: 5
=============================================================================================
@ -406,11 +428,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.37947E-17 0.145969E+03 0.000000E+00 0.000000E+00
0.10842E-18 0.000000E+00 0.145969E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.21684E-17 0.105495E+03 0.000000E+00 0.000000E+00
0.29816E-17 0.000000E+00 0.105495E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.177058E+00 Max error
0.325100E-01 Max error
Iteration number: 6
=============================================================================================
@ -418,11 +440,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 -0.29816E-18 0.146021E+03 0.000000E+00 0.000000E+00
-0.42826E-17 0.000000E+00 0.146021E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.45536E-17 0.105503E+03 0.000000E+00 0.000000E+00
0.41405E-17 0.000000E+00 0.105503E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.529602E-01 Max error
0.728463E-02 Max error
Iteration number: 7
=============================================================================================
@ -430,11 +452,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.44181E-17 0.146037E+03 0.000000E+00 0.000000E+00
-0.40658E-17 0.656005E-16 0.146037E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.55294E-17 0.105504E+03 0.491997E-16 0.000000E+00
0.35237E-17 0.000000E+00 0.105504E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.158884E-01 Max error
0.163965E-02 Max error
Iteration number: 8
=============================================================================================
@ -442,11 +464,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.55294E-17 0.146042E+03 0.000000E+00 0.000000E+00
0.11005E-16 0.656005E-16 0.146042E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.16263E-18 0.105505E+03 0.000000E+00 0.000000E+00
-0.97036E-17 0.983995E-16 0.105505E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.477221E-02 Max error
0.370732E-03 Max error
Iteration number: 9
=============================================================================================
@ -454,11 +476,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.25479E-17 0.146044E+03 0.000000E+00 0.000000E+00
0.67763E-17 0.656005E-16 0.146044E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 0.18431E-17 0.105505E+03 0.655996E-16 0.000000E+00
-0.10896E-16 -0.655996E-16 0.105505E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.143462E-02 Max error
0.839508E-04 Max error
Iteration number: 10
=============================================================================================
@ -466,11 +488,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.99999E+10 0.67763E-18 0.146044E+03 0.000000E+00 0.000000E+00
-0.34694E-17 -0.656005E-16 0.146044E+03 0.000000E+00
300.000 -5.7441 0.10000E+11 -0.86736E-18 0.105505E+03 0.491997E-16 0.000000E+00
-0.39779E-17 -0.131199E-15 0.105505E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.431354E-03 Max error
0.190393E-04 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
@ -480,18 +502,18 @@
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 5496
Number of contributing elements for the master core 4176
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.18236E-07 0.111404E+03 0.400690E-03 0.000000E+00
0.10029E-16 -0.474711E-03 0.111404E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.97989E-08 0.864860E+02 0.248140E-03 0.000000E+00
0.13282E-17 -0.307545E-03 0.864860E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.346401E+02 Max error
0.190189E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
@ -504,11 +526,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.73482E-07 0.137548E+03 0.487389E-03 0.000000E+00
-0.25015E-14 -0.586048E-03 0.137548E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.36040E-07 0.102435E+03 0.293322E-03 0.000000E+00
-0.12473E-13 -0.364377E-03 0.102435E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.261439E+02 Max error
0.159489E+02 Max error
Iteration number: 2
@ -517,11 +539,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.14618E-06 0.144677E+03 0.607564E-03 0.000000E+00
-0.18013E-12 -0.726599E-03 0.144677E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.73290E-07 0.105629E+03 0.346443E-03 0.000000E+00
-0.11482E-12 -0.429713E-03 0.105629E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.712967E+01 Max error
0.319369E+01 Max error
Iteration number: 3
@ -530,11 +552,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.22651E-06 0.146723E+03 0.660594E-03 0.000000E+00
-0.39300E-12 -0.792079E-03 0.146723E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.11287E-06 0.106306E+03 0.365190E-03 0.000000E+00
-0.22976E-12 -0.453080E-03 0.106306E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.204537E+01 Max error
0.677244E+00 Max error
Iteration number: 4
@ -543,11 +565,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.31021E-06 0.147324E+03 0.681587E-03 0.000000E+00
-0.63329E-12 -0.817315E-03 0.147324E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.15323E-06 0.106454E+03 0.370734E-03 0.000000E+00
-0.34866E-12 -0.459805E-03 0.106454E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.601464E+00 Max error
0.148064E+00 Max error
Iteration number: 5
@ -556,11 +578,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.39445E-06 0.147503E+03 0.689345E-03 0.000000E+00
-0.89310E-12 -0.826448E-03 0.147503E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.19378E-06 0.106487E+03 0.372262E-03 0.000000E+00
-0.47262E-12 -0.461623E-03 0.106487E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.178919E+00 Max error
0.328154E-01 Max error
Iteration number: 6
@ -569,11 +591,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.47918E-06 0.147557E+03 0.692122E-03 0.000000E+00
-0.11739E-11 -0.829635E-03 0.147557E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.23482E-06 0.106494E+03 0.372673E-03 0.000000E+00
-0.59937E-12 -0.462094E-03 0.106494E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.535170E-01 Max error
0.735308E-02 Max error
Iteration number: 7
@ -582,11 +604,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.56401E-06 0.147573E+03 0.693088E-03 0.000000E+00
-0.14606E-11 -0.830725E-03 0.147573E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.27638E-06 0.106496E+03 0.372780E-03 0.000000E+00
-0.72546E-12 -0.462213E-03 0.106496E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.160554E-01 Max error
0.165505E-02 Max error
Iteration number: 8
@ -595,11 +617,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.64889E-06 0.147578E+03 0.693418E-03 0.000000E+00
-0.17513E-11 -0.831092E-03 0.147578E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.31854E-06 0.106496E+03 0.372808E-03 0.000000E+00
-0.85160E-12 -0.462243E-03 0.106496E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.482239E-02 Max error
0.374215E-03 Max error
Iteration number: 9
@ -608,11 +630,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.73376E-06 0.147579E+03 0.693529E-03 0.000000E+00
-0.20435E-11 -0.831214E-03 0.147579E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.36135E-06 0.106496E+03 0.372815E-03 0.000000E+00
-0.97800E-12 -0.462251E-03 0.106496E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.144971E-02 Max error
0.847396E-04 Max error
Iteration number: 10
@ -621,11 +643,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7494 0.98959E+10 -0.81860E-06 0.147580E+03 0.693567E-03 0.000000E+00
-0.23365E-11 -0.831254E-03 0.147580E+03 0.000000E+00
300.000 -5.7441 0.99070E+10 -0.40487E-06 0.106496E+03 0.372816E-03 0.000000E+00
-0.11052E-11 -0.462253E-03 0.106496E+03 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.435890E-03 Max error
0.192182E-04 Max error
Iteration number: 11
=============================================================================================
@ -643,16 +665,16 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.17663E-06 0.10510E-24 0.00000E+00 | 0.17663E-06 0.63529E-12 0.00000E+00
-0.21021E-24 0.17663E-06 0.00000E+00 | -0.75265E-12 0.17663E-06 0.00000E+00
0.13728E-06 -0.10510E-24 0.00000E+00 | 0.13728E-06 0.39387E-12 0.00000E+00
-0.10510E-24 0.13728E-06 0.00000E+00 | -0.48816E-12 0.13728E-06 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.11140E+03 0.66290E-16 0.00000E+00 | -0.10162E-07 0.95507E+02 0.00000E+00
-0.13258E-15 0.11140E+03 0.00000E+00 | -0.11315E+03 -0.16936E-07 0.00000E+00
0.86486E+02 -0.66216E-16 0.00000E+00 | 0.17453E-07 0.76186E+02 0.00000E+00
-0.66216E-16 0.86486E+02 0.00000E+00 | -0.94425E+02 0.52358E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.912151E-10 0.857303E+00 0.000000E+00
-0.101567E+01 -0.152025E-09 0.000000E+00
0.201797E-09 0.880911E+00 0.000000E+00
-0.109180E+01 0.605391E-09 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -661,48 +683,48 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.23399E-06 0.00000E+00 0.00000E+00 | 0.23399E-06 0.10996E-11 0.00000E+00
-0.10510E-24 0.23399E-06 0.00000E+00 | -0.13179E-11 0.23399E-06 0.00000E+00
0.16904E-06 0.78827E-25 0.00000E+00 | 0.16904E-06 0.59176E-12 0.00000E+00
-0.21021E-24 0.16904E-06 0.00000E+00 | -0.73372E-12 0.16904E-06 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.14758E+03 0.00000E+00 0.00000E+00 | -0.80820E-03 0.12479E+03 0.00000E+00
-0.66290E-16 0.14758E+03 0.00000E+00 | -0.14957E+03 -0.73830E-03 0.00000E+00
0.10650E+03 0.49662E-16 0.00000E+00 | -0.42269E-03 0.92958E+02 0.00000E+00
-0.13243E-15 0.10650E+03 0.00000E+00 | -0.11526E+03 -0.41625E-03 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.547638E-05 0.845594E+00 0.000000E+00
-0.101346E+01 -0.500270E-05 0.000000E+00
-0.396908E-05 0.872878E+00 0.000000E+00
-0.108228E+01 -0.390863E-05 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
elphon_wrap : 0.10s CPU 0.12s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.00s CPU 0.00s WALL ( 1 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
Electron-Phonon interpolation
ep-interp : 0.08s CPU 0.10s WALL ( 109 calls)
ep-interp : 0.23s CPU 1.43s WALL ( 227 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 4 calls)
ep: step 2 : 0.00s CPU 0.00s WALL ( 4 calls)
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 109 calls)
HamW2B : 0.02s CPU 0.02s WALL ( 1348 calls)
ephW2Bp : 0.01s CPU 0.02s WALL ( 109 calls)
ephW2B : 0.01s CPU 0.01s WALL ( 172 calls)
vmeW2B : 0.01s CPU 0.01s WALL ( 345 calls)
rgd_blk_epw : 0.00s CPU 0.01s WALL ( 188 calls)
print_ibte : 0.02s CPU 0.02s WALL ( 109 calls)
DynW2B : 0.01s CPU 0.02s WALL ( 227 calls)
HamW2B : 0.03s CPU 0.05s WALL ( 1506 calls)
ephW2Bp : 0.03s CPU 0.06s WALL ( 227 calls)
ephW2B : 0.01s CPU 0.02s WALL ( 189 calls)
vmeW2B : 0.01s CPU 0.02s WALL ( 378 calls)
rgd_blk_epw : 0.01s CPU 0.01s WALL ( 197 calls)
print_ibte : 0.12s CPU 1.23s WALL ( 227 calls)
Total program execution
EPW : 0.32s CPU 0.35s WALL
EPW : 0.65s CPU 1.98s WALL
% Copyright (C) 2016-2023 EPW-Collaboration

387
test-suite/epw_2D/benchmark.out.git.inp=epw5.in.args=5
View File

@ -1,3 +1,11 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
``:oss/
`.+s+. .+ys--yh+ `./ss+.
@ -29,7 +37,7 @@
npj Comput Mater 9, 156 (2023)
Program EPW v.5.9 starts on 20Aug2024 at 20:24:55
Program EPW v.5.9 starts on 22Jan2025 at 17:50:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -40,13 +48,13 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
41599 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
K-points division: npool = 8
184401 MiB available memory on the printing compute node when the environment starts
Reading input from epw5.in
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
@ -64,19 +72,20 @@
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 17131 17131 4855
Using Slab Decomposition
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
@ -106,9 +115,9 @@
a(3) = ( 0.0000 0.0000 5.3363 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.1874 )
b(3) = ( 0.0000 0.0000 0.1874 )
Atoms inside the unit cell:
@ -119,7 +128,7 @@
1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
13 Sym.Ops. (with q -> -q+G )
@ -145,32 +154,40 @@
PseudoPot. # 1 for Mo read from file:
../../pseudo/Mo-PBE.upf
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
MD5 check sum: 4e1c3579de4f68baf863f15f5be96aa1
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
Using radial grid of 1640 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for S read from file:
../../pseudo/S-PBE.upf
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
MD5 check sum: a7319d53700e7dada26ada44d0048388
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1148 points, 6 beta functions with:
Using radial grid of 1146 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.14s CPU 0.16s WALL
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 0.23s CPU 0.27s WALL
EPW : 0.14s CPU 0.16s WALL
EPW : 0.24s CPU 0.27s WALL
-------------------------------------------------------------------
@ -179,7 +196,7 @@
Dipole matrix elements calculated
Area is 31.38708819 [Bohr^2]
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
@ -198,86 +215,86 @@
Number of WS vectors for electron-phonon 7
Maximum number of cores for efficient parallelization 63
Results may improve by using use_ws == .TRUE.
Inside velocity step 1
Velocity matrix elements calculated
Find optimal range separation length L
L 53.66667 Bohr with IFC = 1.078782248799
L 62.44444 Bohr with IFC = 1.078782248799
L 68.29630 Bohr with IFC = 1.078782248799
L 72.19753 Bohr with IFC = 1.078782248799
L 74.79835 Bohr with IFC = 1.078782248799
L 76.53224 Bohr with IFC = 1.078782248799
L 77.68816 Bohr with IFC = 1.078782248799
L 78.45877 Bohr with IFC = 1.078782248799
L 78.97251 Bohr with IFC = 1.078782248799
L 79.31501 Bohr with IFC = 1.078782248799
L 79.54334 Bohr with IFC = 1.078782248799
L 79.69556 Bohr with IFC = 1.078782248799
L 79.79704 Bohr with IFC = 1.078782248799
L 79.86469 Bohr with IFC = 1.078782248799
L 79.90980 Bohr with IFC = 1.078782248799
L 79.93986 Bohr with IFC = 1.078782248799
L 79.95991 Bohr with IFC = 1.078782248799
L 79.97327 Bohr with IFC = 1.078782248799
L 79.98218 Bohr with IFC = 1.078782248799
L 79.98812 Bohr with IFC = 1.078782248799
L 79.99208 Bohr with IFC = 1.078782248799
L 79.99472 Bohr with IFC = 1.078782248799
L 79.99648 Bohr with IFC = 1.078782248799
L 79.99765 Bohr with IFC = 1.078782248799
L 79.99844 Bohr with IFC = 1.078782248799
L 79.99896 Bohr with IFC = 1.078782248799
L 79.99930 Bohr with IFC = 1.078782248799
L 79.99954 Bohr with IFC = 1.078782248799
L 79.99969 Bohr with IFC = 1.078782248799
L 79.99979 Bohr with IFC = 1.078782248799
L 79.99986 Bohr with IFC = 1.078782248799
L 79.99991 Bohr with IFC = 1.078782248799
L 79.99994 Bohr with IFC = 1.078782248799
L 79.99996 Bohr with IFC = 1.078782248799
L 79.99997 Bohr with IFC = 1.078782248799
L 79.99998 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 79.99999 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 80.00000 Bohr with IFC = 1.078782248799
L 53.66667 Bohr with IFC = 1.077836941944
L 62.44444 Bohr with IFC = 1.077836941944
L 68.29630 Bohr with IFC = 1.077836941944
L 72.19753 Bohr with IFC = 1.077836941944
L 74.79835 Bohr with IFC = 1.077836941944
L 76.53224 Bohr with IFC = 1.077836941944
L 77.68816 Bohr with IFC = 1.077836941944
L 78.45877 Bohr with IFC = 1.077836941944
L 78.97251 Bohr with IFC = 1.077836941944
L 79.31501 Bohr with IFC = 1.077836941944
L 79.54334 Bohr with IFC = 1.077836941944
L 79.69556 Bohr with IFC = 1.077836941944
L 79.79704 Bohr with IFC = 1.077836941944
L 79.86469 Bohr with IFC = 1.077836941944
L 79.90980 Bohr with IFC = 1.077836941944
L 79.93986 Bohr with IFC = 1.077836941944
L 79.95991 Bohr with IFC = 1.077836941944
L 79.97327 Bohr with IFC = 1.077836941944
L 79.98218 Bohr with IFC = 1.077836941944
L 79.98812 Bohr with IFC = 1.077836941944
L 79.99208 Bohr with IFC = 1.077836941944
L 79.99472 Bohr with IFC = 1.077836941944
L 79.99648 Bohr with IFC = 1.077836941944
L 79.99765 Bohr with IFC = 1.077836941944
L 79.99844 Bohr with IFC = 1.077836941944
L 79.99896 Bohr with IFC = 1.077836941944
L 79.99930 Bohr with IFC = 1.077836941944
L 79.99954 Bohr with IFC = 1.077836941944
L 79.99969 Bohr with IFC = 1.077836941944
L 79.99979 Bohr with IFC = 1.077836941944
L 79.99986 Bohr with IFC = 1.077836941944
L 79.99991 Bohr with IFC = 1.077836941944
L 79.99994 Bohr with IFC = 1.077836941944
L 79.99996 Bohr with IFC = 1.077836941944
L 79.99997 Bohr with IFC = 1.077836941944
L 79.99998 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 79.99999 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
L 80.00000 Bohr with IFC = 1.077836941944
In-plane polarizability in cartesian axis
15.403907621551648 1.1352918934689648E-015
0.0000000000000000 15.403907621549465
Out-of-plane polarizability in cartesian axis 0.77495273224301120
15.3591220261621 0.000000000000000E+000
1.135291893468965E-015 15.3591220261599
Out-of-plane polarizability in cartesian axis 0.775038429315652
Bloch2wane: 1 / 4
Bloch2wane: 2 / 4
Bloch2wane: 3 / 4
Bloch2wane: 4 / 4
Bloch2wanp: 1 / 7
Bloch2wanp: 2 / 7
Bloch2wanp: 3 / 7
Bloch2wanp: 4 / 7
Bloch2wanp: 5 / 7
Bloch2wanp: 6 / 7
Bloch2wanp: 7 / 7
Bloch2wanp: 1 / 1
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 50Mb
VmPeak = 252Mb
Memory usage: VmHWM = 240Mb
VmPeak = 4022Mb
===================================================================
Using uniform q-mesh: 30 30 1
Size of q point mesh for interpolation: 900
Using uniform MP k-mesh: 30 30 1
Size of k point mesh for interpolation: 332
Max number of k points per pool: 332
Max number of k points per pool: 42
Fermi energy coarse grid = -5.953591 eV
Fermi energy coarse grid = -5.949796 eV
===================================================================
@ -289,25 +306,26 @@
The Fermi level will be determined with 2.00000 electrons
ibndmin = 1 ebndmin = -6.075 eV
ibndmax = 2 ebndmax = -5.954 eV
ibndmin = 1 ebndmin = -6.074 eV
ibndmax = 2 ebndmax = -5.950 eV
Number of ep-matrix elements per pool : 5976 ~= 46.69 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 756 ~= 5.91 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/mos2.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 873
We only need to compute 109 q-points
Number selected, total 100 399
Number selected, total 200 838
We only need to compute 227 q-points
Valence band maximum = -5.953591 eV
Conduction band minimum = -3.984996 eV
Valence band maximum = -5.949796 eV
Conduction band minimum = -3.996847 eV
Temperature 300.000 K
Mobility VB Fermi level = -5.749334 eV
Mobility VB Fermi level = -5.744116 eV
===================================================================
Scattering rate for IBTE
@ -322,17 +340,18 @@
Save matrix elements larger than threshold: 0.308641975309E-22
Progression iq (fine) = 100/ 109
300.000 -5.7493 0.999999E+10
Progression iq (fine) = 100/ 227
Progression iq (fine) = 200/ 227
300.000 -5.7441 0.999993E+10
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 50Mb
VmPeak = 252Mb
Memory usage: VmHWM = 245Mb
VmPeak = 4094Mb
===================================================================
Number of elements per core 1832
Number of elements per core 348
Symmetry mapping finished
=============================================================================================
@ -344,8 +363,8 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.10842E-18 0.473268E+02 0.328000E-16 0.000000E+00
-0.21142E-17 -0.328000E-16 0.473268E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 -0.34694E-17 0.371644E+02 0.000000E+00 0.000000E+00
0.17347E-17 0.000000E+00 0.371644E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -359,11 +378,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.24395E-18 0.581319E+02 0.656000E-16 0.000000E+00
-0.43368E-18 0.328000E-16 0.581319E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 -0.17347E-17 0.440127E+02 0.000000E+00 0.000000E+00
-0.17347E-17 0.000000E+00 0.440127E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.581319E+02 Max error
0.440127E+02 Max error
Iteration number: 2
=============================================================================================
@ -371,11 +390,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.24123E-17 0.610409E+02 0.000000E+00 0.000000E+00
-0.39573E-17 0.656000E-16 0.610409E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.86736E-18 0.453422E+02 0.000000E+00 0.000000E+00
0.52042E-17 0.000000E+00 0.453422E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.290898E+01 Max error
0.132955E+01 Max error
Iteration number: 3
=============================================================================================
@ -383,11 +402,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.51771E-17 0.618665E+02 0.000000E+00 0.000000E+00
-0.30358E-17 0.000000E+00 0.618665E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 -0.34694E-17 0.456217E+02 0.000000E+00 0.000000E+00
-0.34694E-17 0.000000E+00 0.456217E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.825611E+00 Max error
0.279462E+00 Max error
Iteration number: 4
=============================================================================================
@ -395,11 +414,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.49602E-17 0.621079E+02 0.000000E+00 0.000000E+00
-0.69389E-17 -0.328000E-16 0.621079E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.26021E-17 0.456822E+02 0.000000E+00 0.000000E+00
-0.17347E-17 0.000000E+00 0.456822E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.241418E+00 Max error
0.605018E-01 Max error
Iteration number: 5
=============================================================================================
@ -407,11 +426,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.78063E-17 0.621794E+02 0.000000E+00 0.000000E+00
-0.38489E-17 -0.656000E-16 0.621794E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.26021E-17 0.456956E+02 0.000000E+00 0.000000E+00
-0.52042E-17 0.000000E+00 0.456956E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.715351E-01 Max error
0.133578E-01 Max error
Iteration number: 6
=============================================================================================
@ -419,11 +438,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.35779E-17 0.622008E+02 0.656000E-16 0.000000E+00
0.98120E-17 -0.328000E-16 0.622008E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 -0.34694E-17 0.456985E+02 0.000000E+00 0.000000E+00
0.17347E-17 0.000000E+00 0.456985E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.213684E-01 Max error
0.297735E-02 Max error
Iteration number: 7
=============================================================================================
@ -431,11 +450,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.33339E-17 0.622072E+02 0.000000E+00 0.000000E+00
0.54210E-18 0.328000E-16 0.622072E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.17347E-17 0.456992E+02 0.000000E+00 0.000000E+00
-0.52042E-17 0.000000E+00 0.456992E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.640251E-02 Max error
0.668929E-03 Max error
Iteration number: 8
=============================================================================================
@ -443,11 +462,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.62613E-17 0.622091E+02 0.000000E+00 0.000000E+00
0.35779E-17 0.328000E-16 0.622091E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.86736E-18 0.456994E+02 0.000000E+00 0.000000E+00
0.00000E+00 0.000000E+00 0.456994E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.192276E-02 Max error
0.150908E-03 Max error
Iteration number: 9
=============================================================================================
@ -455,11 +474,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.16534E-17 0.622097E+02 0.000000E+00 0.000000E+00
0.75894E-18 -0.328000E-16 0.622097E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 -0.26021E-17 0.456994E+02 0.000000E+00 0.000000E+00
0.00000E+00 0.000000E+00 0.456994E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.577740E-03 Max error
0.342225E-04 Max error
Iteration number: 10
=============================================================================================
@ -467,11 +486,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.94868E-18 0.622099E+02 0.000000E+00 0.000000E+00
0.43368E-17 0.328000E-16 0.622099E+02 0.000000E+00
300.000 -5.7441 0.99999E+10 0.86736E-18 0.456994E+02 -0.131201E-15 0.000000E+00
-0.17347E-17 0.000000E+00 0.456994E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.173729E-03 Max error
0.773482E-05 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
@ -481,18 +500,18 @@
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 21984
Number of contributing elements for the master core 4176
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.10551E-07 0.478737E+02 0.109101E-03 0.000000E+00
0.00000E+00 -0.138099E-03 0.478737E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.57485E-08 0.375354E+02 0.639332E-04 0.000000E+00
0.00000E+00 -0.877486E-04 0.375354E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.143362E+02 Max error
0.816402E+01 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
@ -505,11 +524,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.42485E-07 0.588036E+02 0.131298E-03 0.000000E+00
-0.15819E-14 -0.167956E-03 0.588036E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.21082E-07 0.444520E+02 0.764934E-04 0.000000E+00
-0.50203E-14 -0.103214E-03 0.444520E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.109299E+02 Max error
0.691665E+01 Max error
Iteration number: 2
@ -518,11 +537,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.83546E-07 0.617462E+02 0.164068E-03 0.000000E+00
-0.57768E-13 -0.208565E-03 0.617462E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.42404E-07 0.457949E+02 0.902772E-04 0.000000E+00
-0.37774E-13 -0.122094E-03 0.457949E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.294260E+01 Max error
0.134282E+01 Max error
Iteration number: 3
@ -531,11 +550,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.12771E-06 0.625813E+02 0.178226E-03 0.000000E+00
-0.12802E-12 -0.227139E-03 0.625813E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.64774E-07 0.460771E+02 0.954176E-04 0.000000E+00
-0.76352E-13 -0.128737E-03 0.460771E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.835150E+00 Max error
0.282251E+00 Max error
Iteration number: 4
@ -544,11 +563,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.17302E-06 0.628255E+02 0.183796E-03 0.000000E+00
-0.20654E-12 -0.234175E-03 0.628255E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.87164E-07 0.461382E+02 0.969120E-04 0.000000E+00
-0.11495E-12 -0.130603E-03 0.461382E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.244207E+00 Max error
0.611057E-01 Max error
Iteration number: 5
@ -557,11 +576,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.21850E-06 0.628979E+02 0.185845E-03 0.000000E+00
-0.29231E-12 -0.236675E-03 0.628979E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.10965E-06 0.461517E+02 0.973214E-04 0.000000E+00
-0.15614E-12 -0.131101E-03 0.461517E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.723617E-01 Max error
0.134912E-01 Max error
Iteration number: 6
@ -570,11 +589,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.26418E-06 0.629195E+02 0.186576E-03 0.000000E+00
-0.38609E-12 -0.237538E-03 0.629195E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.13235E-06 0.461547E+02 0.974309E-04 0.000000E+00
-0.19829E-12 -0.131228E-03 0.461547E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.216153E-01 Max error
0.300707E-02 Max error
Iteration number: 7
@ -583,11 +602,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.30991E-06 0.629260E+02 0.186830E-03 0.000000E+00
-0.48201E-12 -0.237829E-03 0.629260E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.15534E-06 0.461554E+02 0.974593E-04 0.000000E+00
-0.24035E-12 -0.131260E-03 0.461554E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.647649E-02 Max error
0.675606E-03 Max error
Iteration number: 8
@ -596,11 +615,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.35566E-06 0.629279E+02 0.186917E-03 0.000000E+00
-0.57944E-12 -0.237927E-03 0.629279E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.17864E-06 0.461555E+02 0.974666E-04 0.000000E+00
-0.28236E-12 -0.131268E-03 0.461555E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.194498E-02 Max error
0.152415E-03 Max error
Iteration number: 9
@ -609,11 +628,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.40140E-06 0.629285E+02 0.186946E-03 0.000000E+00
-0.67729E-12 -0.237959E-03 0.629285E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.20230E-06 0.461556E+02 0.974685E-04 0.000000E+00
-0.32447E-12 -0.131270E-03 0.461556E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.584415E-03 Max error
0.345641E-04 Max error
Iteration number: 10
@ -622,11 +641,11 @@
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.44712E-06 0.629287E+02 0.186956E-03 0.000000E+00
-0.77556E-12 -0.237970E-03 0.629287E+02 0.000000E+00
300.000 -5.7441 0.99011E+10 -0.22634E-06 0.461556E+02 0.974689E-04 0.000000E+00
-0.36682E-12 -0.131270E-03 0.461556E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.175737E-03 Max error
0.781203E-05 Max error
Iteration number: 11
=============================================================================================
@ -644,16 +663,16 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.75826E-07 0.52551E-25 0.00000E+00 | 0.75826E-07 0.17280E-12 0.00000E+00
-0.52551E-25 0.75826E-07 0.00000E+00 | -0.21873E-12 0.75826E-07 0.00000E+00
0.59544E-07 0.00000E+00 0.00000E+00 | 0.59544E-07 0.10142E-12 0.00000E+00
0.00000E+00 0.59544E-07 0.00000E+00 | -0.13920E-12 0.59544E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.47874E+02 0.33179E-16 0.00000E+00 | 0.11823E-07 0.60514E+02 0.00000E+00
-0.33179E-16 0.47874E+02 0.00000E+00 | -0.76599E+02 0.78822E-08 0.00000E+00
0.37535E+02 0.00000E+00 0.00000E+00 | 0.00000E+00 0.45228E+02 0.00000E+00
0.00000E+00 0.37535E+02 0.00000E+00 | -0.62076E+02 -0.10053E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.246970E-09 0.126404E+01 0.000000E+00
-0.160001E+01 0.164647E-09 0.000000E+00
0.000000E+00 0.120495E+01 0.000000E+00
-0.165381E+01 -0.267833E-09 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
@ -662,47 +681,47 @@
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.99671E-07 0.00000E+00 0.00000E+00 | 0.99671E-07 0.29611E-12 0.00000E+00
0.52551E-25 0.99671E-07 0.00000E+00 | -0.37691E-12 0.99671E-07 0.00000E+00
0.73218E-07 -0.21021E-24 0.00000E+00 | 0.73218E-07 0.15462E-12 0.00000E+00
0.00000E+00 0.73218E-07 0.00000E+00 | -0.20824E-12 0.73218E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.62929E+02 0.00000E+00 0.00000E+00 | -0.26824E-03 0.78889E+02 0.00000E+00
0.33179E-16 0.62929E+02 0.00000E+00 | -0.10042E+03 -0.29408E-03 0.00000E+00
0.46156E+02 -0.13251E-15 0.00000E+00 | -0.12835E-03 0.56075E+02 0.00000E+00
0.00000E+00 0.46156E+02 0.00000E+00 | -0.75521E+02 -0.15763E-03 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.426253E-05 0.125362E+01 0.000000E+00
-0.159570E+01 -0.467328E-05 0.000000E+00
-0.278080E-05 0.121491E+01 0.000000E+00
-0.163623E+01 -0.341511E-05 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Unfolding on the coarse grid
elphon_wrap : 1.38s CPU 1.44s WALL ( 1 calls)
elphon_wrap : 0.10s CPU 0.12s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.00s CPU 0.00s WALL ( 1 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
Electron-Phonon interpolation
ep-interp : 0.59s CPU 0.62s WALL ( 109 calls)
ep-interp : 0.44s CPU 1.82s WALL ( 227 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 4 calls)
ep: step 2 : 0.00s CPU 0.00s WALL ( 4 calls)
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
DynW2B : 0.03s CPU 0.03s WALL ( 109 calls)
HamW2B : 0.44s CPU 0.46s WALL ( 36686 calls)
ephW2Bp : 0.03s CPU 0.03s WALL ( 109 calls)
ephW2B : 0.03s CPU 0.03s WALL ( 473 calls)
rgd_blk_epw : 0.01s CPU 0.01s WALL ( 537 calls)
print_ibte : 0.02s CPU 0.02s WALL ( 109 calls)
DynW2B : 0.01s CPU 0.02s WALL ( 227 calls)
HamW2B : 0.20s CPU 0.24s WALL ( 9597 calls)
ephW2Bp : 0.04s CPU 0.07s WALL ( 227 calls)
ephW2B : 0.01s CPU 0.01s WALL ( 126 calls)
rgd_blk_epw : 0.01s CPU 0.01s WALL ( 134 calls)
print_ibte : 0.15s CPU 1.44s WALL ( 227 calls)
Total program execution
EPW : 2.37s CPU 2.48s WALL
EPW : 0.89s CPU 2.39s WALL
% Copyright (C) 2016-2023 EPW-Collaboration

617
test-suite/epw_2D/benchmark.out.git.inp=epw6.in.args=5
View File

File diff suppressed because it is too large Load Diff

372
test-suite/epw_2D/benchmark.out.git.inp=nscf_epw.in.args=1
View File

@ -1,5 +1,13 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
Program PWSCF v.7.2 starts on 15Apr2023 at 15:53: 1
Program PWSCF v.7.4 starts on 22Jan2025 at 17:49:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -10,13 +18,12 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
45718 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
184549 MiB available memory on the printing compute node when the environment starts
Reading input from nscf_epw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
@ -25,21 +32,20 @@
Atomic positions and unit cell read from directory:
./mos2.save/
Message from routine setup:
At least one non s.o. pseudo
K-points division: npool = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 17131 17131 4855
Using Slab Decomposition
bravais-lattice index = 4
@ -65,40 +71,48 @@
a(3) = ( 0.000000 0.000000 5.336260 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.187397 )
b(3) = ( 0.000000 0.000000 0.187397 )
PseudoPot. # 1 for Mo read from file:
../../pseudo/Mo-PBE.upf
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
MD5 check sum: 4e1c3579de4f68baf863f15f5be96aa1
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
Using radial grid of 1640 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for S read from file:
../../pseudo/S-PBE.upf
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
MD5 check sum: a7319d53700e7dada26ada44d0048388
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1148 points, 6 beta functions with:
Using radial grid of 1146 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
atomic species valence mass pseudopotential
Mo 14.00 95.96200 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
Mo 14.00 95.96200 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
12 Sym. Ops. (no inversion) found
@ -271,16 +285,16 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Cartesian axes
site n. atom positions (alat units)
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
number of k points= 16
cart. coord. in units 2pi/alat
@ -329,9 +343,9 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.75 MB
Dynamical RAM for nlocal pot: 3.31 MB
Dynamical RAM for qrad: 1.61 MB
Dynamical RAM for qrad: 4.21 MB
Dynamical RAM for rho,v,vnew: 7.09 MB
@ -339,22 +353,25 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Dynamical RAM for h,s,v(r/c): 0.21 MB
Dynamical RAM for <psi|beta>: 0.06 MB
Dynamical RAM for <psi|beta>: 0.11 MB
Dynamical RAM for psi: 4.42 MB
Dynamical RAM for hpsi: 4.42 MB
Dynamical RAM for wfcinit/wfcrot: 3.54 MB
Dynamical RAM for wfcinit/wfcrot: 3.34 MB
Estimated static dynamical RAM per process > 17.72 MB
Estimated static dynamical RAM per process > 21.88 MB
Estimated max dynamical RAM per process > 26.82 MB
Estimated max dynamical RAM per process > 31.03 MB
Estimated total dynamical RAM > 248.23 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
@ -369,67 +386,25 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 16
total cpu time spent up to now is 5.0 secs
Computing kpt #: 1 of 2 on this pool
total cpu time spent up to now is 2.4 secs
Computing kpt #: 2 of 16
total cpu time spent up to now is 9.8 secs
Computing kpt #: 2 of 2 on this pool
total cpu time spent up to now is 4.5 secs
Computing kpt #: 3 of 16
total cpu time spent up to now is 15.2 secs
ethr = 1.00E-13, avg # of iterations = 39.3
Computing kpt #: 4 of 16
total cpu time spent up to now is 20.1 secs
Computing kpt #: 5 of 16
total cpu time spent up to now is 24.9 secs
Computing kpt #: 6 of 16
total cpu time spent up to now is 29.8 secs
Computing kpt #: 7 of 16
total cpu time spent up to now is 34.9 secs
Computing kpt #: 8 of 16
total cpu time spent up to now is 39.7 secs
Computing kpt #: 9 of 16
total cpu time spent up to now is 44.9 secs
Computing kpt #: 10 of 16
total cpu time spent up to now is 49.7 secs
Computing kpt #: 11 of 16
total cpu time spent up to now is 54.9 secs
Computing kpt #: 12 of 16
total cpu time spent up to now is 59.8 secs
Computing kpt #: 13 of 16
total cpu time spent up to now is 64.6 secs
Computing kpt #: 14 of 16
total cpu time spent up to now is 69.4 secs
Computing kpt #: 15 of 16
total cpu time spent up to now is 74.2 secs
Computing kpt #: 16 of 16
total cpu time spent up to now is 79.0 secs
ethr = 1.00E-13, avg # of iterations = 38.6
total cpu time spent up to now is 79.0 secs
total cpu time spent up to now is 4.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
-65.4380 -65.4380 -41.6224 -41.6224 -41.4229 -41.4229 -41.4229 -41.4229
-19.9282 -19.9282 -18.7247 -18.7247 -11.4700 -11.4700 -8.6406 -8.6406
-8.6406 -8.6406 -7.7429 -7.7429 -7.5168 -7.5168 -7.5168 -7.5168
-5.9536 -5.9536 -3.1959 -3.1959 -3.1959 -3.1959 -2.9596 -2.9596
-2.9596 -2.9596
-65.3980 -65.3980 -43.2856 -43.2856 -40.6919 -40.6919 -40.5474 -40.5474
-19.9225 -19.9225 -18.7191 -18.7191 -11.4678 -11.4678 -8.6649 -8.6649
-8.6146 -8.6146 -7.7393 -7.7393 -7.5526 -7.5526 -7.4770 -7.4770
-5.9498 -5.9498 -3.2339 -3.2339 -3.1600 -3.1600 -2.9582 -2.9582
-2.9478 -2.9478
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -440,11 +415,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.0000 0.2887 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -455,11 +430,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.0000 0.5774 0.0000 ( 2140 PWs) bands (ev):
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
-1.6137 -1.6137
-65.3560 -65.3560 -43.3941 -43.3941 -40.8469 -40.8469 -40.6628 -40.6628
-18.1608 -18.1608 -17.9917 -17.9917 -11.6469 -11.6469 -10.7535 -10.7535
-10.0469 -10.0469 -9.1692 -9.1692 -7.8360 -7.8360 -6.9731 -6.9731
-6.6134 -6.6134 -3.7248 -3.7248 -3.1918 -3.1918 -2.0230 -2.0230
-1.6098 -1.6098
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -470,11 +445,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.0000 0.8660 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -485,11 +460,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.2500 0.1443 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -500,11 +475,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.2500 0.4330 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -515,11 +490,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.2500 0.7217 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -530,11 +505,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.2500 1.0104 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -545,11 +520,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.5000 0.2887 0.0000 ( 2140 PWs) bands (ev):
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
-1.6137 -1.6137
-65.3560 -65.3560 -43.3941 -43.3941 -40.8469 -40.8469 -40.6628 -40.6628
-18.1608 -18.1608 -17.9917 -17.9917 -11.6469 -11.6469 -10.7535 -10.7535
-10.0469 -10.0469 -9.1692 -9.1692 -7.8360 -7.8360 -6.9731 -6.9731
-6.6134 -6.6134 -3.7248 -3.7248 -3.1918 -3.1918 -2.0230 -2.0230
-1.6098 -1.6098
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -560,11 +535,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.5000 0.5774 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -575,11 +550,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.5000 0.8660 0.0000 ( 2140 PWs) bands (ev):
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
-1.6137 -1.6137
-65.3560 -65.3560 -43.3941 -43.3941 -40.8469 -40.8469 -40.6628 -40.6628
-18.1608 -18.1608 -17.9917 -17.9917 -11.6469 -11.6469 -10.7535 -10.7535
-10.0469 -10.0469 -9.1692 -9.1692 -7.8360 -7.8360 -6.9731 -6.9731
-6.6134 -6.6134 -3.7248 -3.7248 -3.1918 -3.1918 -2.0230 -2.0230
-1.6098 -1.6098
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -590,11 +565,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.5000 1.1547 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -605,11 +580,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.7500 0.4330 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -620,11 +595,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.7500 0.7217 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
-2.1547 -2.1547
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6390 -40.6390
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677 -3.7531 -3.7531 -3.5845 -3.5845 -3.0095 -3.0095
-2.1510 -2.1510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -635,11 +610,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.7500 1.0104 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -650,11 +625,11 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.7500 1.2990 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
-1.2987 -1.2987
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1628 -17.9703 -17.9668 -11.0377 -11.0350 -10.9110 -10.8978
-9.5089 -9.5037 -9.2187 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588 -3.7783 -3.7658 -3.1421 -3.0466 -2.8216 -2.8169
-1.3074 -1.2766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -663,58 +638,59 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
highest occupied, lowest unoccupied level (ev): -5.9536 -3.7731
highest occupied, lowest unoccupied level (ev): -5.9498 -3.7783
Writing all to output data dir ./mos2.save/
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
electrons : 78.60s CPU 78.77s WALL ( 1 calls)
Writing all to output data dir ./mos2.save/ :
XML data file, pseudopotentials, collected wavefunctions
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
electrons : 4.19s CPU 4.23s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.02s CPU 0.03s WALL ( 16 calls)
wfcinit:wfcr : 1.88s CPU 1.88s WALL ( 16 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
wfcinit:wfcr : 0.12s CPU 0.12s WALL ( 2 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 78.60s CPU 78.77s WALL ( 1 calls)
c_bands : 4.19s CPU 4.23s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.01s CPU 0.02s WALL ( 1 calls)
v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 16 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 16 calls)
cegterg : 76.50s CPU 76.64s WALL ( 36 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 2 calls)
cegterg : 3.51s CPU 3.54s WALL ( 4 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 1.18s CPU 1.18s WALL ( 634 calls)
cegterg:over : 11.82s CPU 11.82s WALL ( 618 calls)
cegterg:upda : 7.37s CPU 7.39s WALL ( 618 calls)
cegterg:last : 15.20s CPU 15.20s WALL ( 517 calls)
h_psi : 41.41s CPU 41.53s WALL ( 670 calls)
g_psi : 0.19s CPU 0.19s WALL ( 618 calls)
cdiaghg : 0.11s CPU 0.11s WALL ( 76 calls)
cegterg:over : 0.19s CPU 0.19s WALL ( 74 calls)
cegterg:upda : 0.12s CPU 0.12s WALL ( 74 calls)
cegterg:last : 0.22s CPU 0.22s WALL ( 64 calls)
h_psi : 2.93s CPU 2.95s WALL ( 80 calls)
g_psi : 0.02s CPU 0.02s WALL ( 74 calls)
Called by h_psi:
h_psi:calbec : 5.64s CPU 5.64s WALL ( 670 calls)
vloc_psi : 29.38s CPU 29.49s WALL ( 670 calls)
add_vuspsi : 6.28s CPU 6.28s WALL ( 670 calls)
h_psi:calbec : 0.14s CPU 0.14s WALL ( 80 calls)
vloc_psi : 2.60s CPU 2.61s WALL ( 80 calls)
0.00s GPU ( 80 calls)
add_vuspsi : 0.18s CPU 0.18s WALL ( 80 calls)
General routines
calbec : 5.63s CPU 5.64s WALL ( 670 calls)
fft : 0.01s CPU 0.01s WALL ( 14 calls)
fftw : 25.51s CPU 25.61s WALL ( 66448 calls)
davcio : 0.01s CPU 0.02s WALL ( 32 calls)
calbec : 0.14s CPU 0.14s WALL ( 80 calls)
fft : 0.00s CPU 0.01s WALL ( 14 calls)
fftw : 2.18s CPU 2.19s WALL ( 8168 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
PWSCF : 4.39s CPU 4.48s WALL
PWSCF : 1m18.84s CPU 1m19.04s WALL
This run was terminated on: 15:54:20 15Apr2023
This run was terminated on: 17:50: 0 22Jan2025
=------------------------------------------------------------------------------=
JOB DONE.

1171
test-suite/epw_2D/benchmark.out.git.inp=ph.in.args=2
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test-suite/epw_2D/benchmark.out.git.inp=scf.in.args=0
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@ -1,5 +1,13 @@
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
Program PWSCF v.7.2 starts on 15Apr2023 at 15:52:30
Program PWSCF v.7.4 starts on 22Jan2025 at 17:49:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -10,32 +18,32 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
45720 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
184571 MiB available memory on the printing compute node when the environment starts
Reading input from scf_epw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
At least one non s.o. pseudo
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 31 31 10 2129 2129 375
Max 32 32 11 2146 2146 383
Sum 253 253 85 17131 17131 3021
Using Slab Decomposition
bravais-lattice index = 4
@ -64,40 +72,48 @@
a(3) = ( 0.000000 0.000000 5.336260 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.187397 )
b(3) = ( 0.000000 0.000000 0.187397 )
PseudoPot. # 1 for Mo read from file:
../../pseudo/Mo-PBE.upf
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
MD5 check sum: 4e1c3579de4f68baf863f15f5be96aa1
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
Using radial grid of 1640 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for S read from file:
../../pseudo/S-PBE.upf
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
MD5 check sum: a7319d53700e7dada26ada44d0048388
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1148 points, 6 beta functions with:
Using radial grid of 1146 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
atomic species valence mass pseudopotential
Mo 14.00 95.96200 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
Mo 14.00 95.96200 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
12 Sym. Ops. (no inversion) found
@ -270,16 +286,16 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Cartesian axes
site n. atom positions (alat units)
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
number of k points= 4
cart. coord. in units 2pi/alat
@ -296,44 +312,47 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Dense grid: 17131 G-vectors FFT dimensions: ( 20, 20, 108)
Dynamical RAM for wfc: 1.69 MB
Dynamical RAM for wfc: 0.21 MB
Dynamical RAM for wfc (w. buffer): 8.44 MB
Dynamical RAM for wfc (w. buffer): 1.06 MB
Dynamical RAM for str. fact: 0.52 MB
Dynamical RAM for str. fact: 0.07 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.75 MB
Dynamical RAM for nlocal pot: 0.41 MB
Dynamical RAM for qrad: 1.61 MB
Dynamical RAM for qrad: 4.21 MB
Dynamical RAM for rho,v,vnew: 7.09 MB
Dynamical RAM for rho,v,vnew: 0.90 MB
Dynamical RAM for rhoin: 2.36 MB
Dynamical RAM for rhoin: 0.30 MB
Dynamical RAM for rho*nmix: 16.73 MB
Dynamical RAM for rho*nmix: 2.09 MB
Dynamical RAM for G-vectors: 1.11 MB
Dynamical RAM for G-vectors: 0.14 MB
Dynamical RAM for h,s,v(r/c): 0.12 MB
Dynamical RAM for <psi|beta>: 0.04 MB
Dynamical RAM for <psi|beta>: 0.08 MB
Dynamical RAM for psi: 3.38 MB
Dynamical RAM for psi: 0.42 MB
Dynamical RAM for hpsi: 3.38 MB
Dynamical RAM for hpsi: 0.42 MB
Dynamical RAM for wfcinit/wfcrot: 3.54 MB
Dynamical RAM for wfcinit/wfcrot: 0.33 MB
Estimated static dynamical RAM per process > 26.31 MB
Estimated static dynamical RAM per process > 7.53 MB
Estimated max dynamical RAM per process > 49.96 MB
Estimated max dynamical RAM per process > 10.67 MB
Estimated total dynamical RAM > 85.36 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
@ -344,10 +363,10 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
starting charge 25.9985, renormalised to 26.0000
negative rho (up, down): 1.907E-02 0.000E+00
negative rho (up, down): 1.903E-02 0.000E+00
Starting wfcs are 36 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
@ -355,317 +374,409 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
50 MiB given to the printing process from OS
212 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45691 MiB available memory on the node where the printing process lives
184396 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 4.780E-03 0.000E+00
negative rho (up, down): 4.759E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 0.3 secs
total energy = -183.38794161 Ry
estimated scf accuracy < 0.80510729 Ry
total energy = -183.51128558 Ry
estimated scf accuracy < 0.80332979 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
71 MiB given to the printing process from OS
216 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45670 MiB available memory on the node where the printing process lives
184346 MiB available memory on the node where the printing process lives
------------------
ethr = 3.10E-03, avg # of iterations = 7.8
ethr = 3.09E-03, avg # of iterations = 7.8
negative rho (up, down): 3.889E-03 0.000E+00
negative rho (up, down): 3.864E-03 0.000E+00
total cpu time spent up to now is 3.9 secs
total cpu time spent up to now is 0.5 secs
total energy = -182.86201790 Ry
estimated scf accuracy < 7.75841349 Ry
total energy = -182.99820145 Ry
estimated scf accuracy < 7.66952401 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
73 MiB given to the printing process from OS
217 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45671 MiB available memory on the node where the printing process lives
184338 MiB available memory on the node where the printing process lives
------------------
ethr = 3.10E-03, avg # of iterations = 6.0
ethr = 3.09E-03, avg # of iterations = 6.0
negative rho (up, down): 9.858E-04 0.000E+00
negative rho (up, down): 9.971E-04 0.000E+00
total cpu time spent up to now is 5.5 secs
total cpu time spent up to now is 0.7 secs
total energy = -183.86418484 Ry
estimated scf accuracy < 0.00815153 Ry
total energy = -183.98685770 Ry
estimated scf accuracy < 0.00821830 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
75 MiB given to the printing process from OS
217 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45669 MiB available memory on the node where the printing process lives
184335 MiB available memory on the node where the printing process lives
------------------
ethr = 3.14E-05, avg # of iterations = 7.0
ethr = 3.16E-05, avg # of iterations = 6.2
negative rho (up, down): 4.141E-05 0.000E+00
negative rho (up, down): 3.712E-05 0.000E+00
total cpu time spent up to now is 7.3 secs
total cpu time spent up to now is 0.9 secs
total energy = -183.87493734 Ry
estimated scf accuracy < 0.03468379 Ry
total energy = -183.99776968 Ry
estimated scf accuracy < 0.03368058 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
77 MiB given to the printing process from OS
220 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45662 MiB available memory on the node where the printing process lives
184332 MiB available memory on the node where the printing process lives
------------------
ethr = 3.14E-05, avg # of iterations = 3.5
ethr = 3.16E-05, avg # of iterations = 3.8
negative rho (up, down): 4.438E-06 0.000E+00
negative rho (up, down): 2.521E-06 0.000E+00
total cpu time spent up to now is 8.5 secs
total cpu time spent up to now is 1.0 secs
total energy = -183.87675428 Ry
estimated scf accuracy < 0.00316355 Ry
total energy = -183.99969912 Ry
estimated scf accuracy < 0.00253066 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
80 MiB given to the printing process from OS
220 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45650 MiB available memory on the node where the printing process lives
184329 MiB available memory on the node where the printing process lives
------------------
ethr = 1.22E-05, avg # of iterations = 5.5
ethr = 9.73E-06, avg # of iterations = 5.5
total cpu time spent up to now is 9.9 secs
negative rho (up, down): 1.705E-07 0.000E+00
total energy = -183.87803713 Ry
estimated scf accuracy < 0.00146836 Ry
total cpu time spent up to now is 1.2 secs
total energy = -184.00077812 Ry
estimated scf accuracy < 0.00122281 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
82 MiB given to the printing process from OS
220 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45652 MiB available memory on the node where the printing process lives
184326 MiB available memory on the node where the printing process lives
------------------
ethr = 5.65E-06, avg # of iterations = 2.0
ethr = 4.70E-06, avg # of iterations = 1.8
total cpu time spent up to now is 10.8 secs
total cpu time spent up to now is 1.3 secs
total energy = -183.87796675 Ry
estimated scf accuracy < 0.00057090 Ry
total energy = -184.00067205 Ry
estimated scf accuracy < 0.00056889 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
84 MiB given to the printing process from OS
220 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45649 MiB available memory on the node where the printing process lives
184324 MiB available memory on the node where the printing process lives
------------------
ethr = 2.20E-06, avg # of iterations = 4.2
ethr = 2.19E-06, avg # of iterations = 4.5
total cpu time spent up to now is 12.1 secs
total cpu time spent up to now is 1.4 secs
total energy = -183.87810397 Ry
estimated scf accuracy < 0.00000577 Ry
total energy = -184.00078868 Ry
estimated scf accuracy < 0.00000228 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
86 MiB given to the printing process from OS
221 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184319 MiB available memory on the node where the printing process lives
------------------
ethr = 2.22E-08, avg # of iterations = 6.2
ethr = 8.76E-09, avg # of iterations = 7.8
total cpu time spent up to now is 13.8 secs
total cpu time spent up to now is 1.6 secs
total energy = -183.87810837 Ry
estimated scf accuracy < 0.00000629 Ry
total energy = -184.00079433 Ry
estimated scf accuracy < 0.00000610 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
221 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45645 MiB available memory on the node where the printing process lives
184314 MiB available memory on the node where the printing process lives
------------------
ethr = 2.22E-08, avg # of iterations = 5.2
ethr = 8.76E-09, avg # of iterations = 6.2
total cpu time spent up to now is 15.3 secs
total cpu time spent up to now is 1.8 secs
total energy = -183.87811071 Ry
estimated scf accuracy < 0.00000633 Ry
total energy = -184.00079541 Ry
estimated scf accuracy < 0.00000888 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
221 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45640 MiB available memory on the node where the printing process lives
184314 MiB available memory on the node where the printing process lives
------------------
ethr = 2.22E-08, avg # of iterations = 2.0
ethr = 8.76E-09, avg # of iterations = 6.2
total cpu time spent up to now is 16.2 secs
total cpu time spent up to now is 2.0 secs
total energy = -183.87811062 Ry
estimated scf accuracy < 0.00000181 Ry
total energy = -184.00079684 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45640 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 6.95E-09, avg # of iterations = 4.0
ethr = 1.14E-10, avg # of iterations = 6.8
total cpu time spent up to now is 17.4 secs
total cpu time spent up to now is 2.1 secs
total energy = -183.87811103 Ry
estimated scf accuracy < 0.00000001 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 13 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45640 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 4.35E-11, avg # of iterations = 8.8
ethr = 1.41E-11, avg # of iterations = 5.0
total cpu time spent up to now is 19.5 secs
total cpu time spent up to now is 2.3 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 0.00000005 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 3.9E-11 Ry
iteration # 14 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45656 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 4.35E-11, avg # of iterations = 3.8
ethr = 1.49E-13, avg # of iterations = 7.8
total cpu time spent up to now is 20.6 secs
total cpu time spent up to now is 2.5 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 0.00000001 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 4.0E-11 Ry
iteration # 15 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 4.35E-11, avg # of iterations = 4.2
ethr = 1.49E-13, avg # of iterations = 3.8
total cpu time spent up to now is 21.9 secs
total cpu time spent up to now is 2.6 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 3.4E-09 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 1.8E-12 Ry
iteration # 16 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.31E-11, avg # of iterations = 1.5
ethr = 1.00E-13, avg # of iterations = 3.5
total cpu time spent up to now is 22.8 secs
total cpu time spent up to now is 2.7 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 3.1E-09 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 1.8E-11 Ry
iteration # 17 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
223 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.20E-11, avg # of iterations = 2.0
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 23.7 secs
total cpu time spent up to now is 2.8 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 1.3E-09 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 1.7E-11 Ry
iteration # 18 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 4.99E-12, avg # of iterations = 3.0
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 24.7 secs
total cpu time spent up to now is 2.9 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 3.9E-10 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 9.5E-12 Ry
iteration # 19 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.50E-12, avg # of iterations = 4.2
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 25.9 secs
total cpu time spent up to now is 3.0 secs
total energy = -183.87811106 Ry
estimated scf accuracy < 1.8E-11 Ry
total energy = -184.00079688 Ry
estimated scf accuracy < 6.5E-12 Ry
iteration # 20 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
88 MiB given to the printing process from OS
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
45647 MiB available memory on the node where the printing process lives
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 4.5
ethr = 1.00E-13, avg # of iterations = 3.2
total cpu time spent up to now is 27.2 secs
total cpu time spent up to now is 3.2 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 1.1E-12 Ry
iteration # 21 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 2.1E-12 Ry
iteration # 22 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184312 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 2.6E-12 Ry
iteration # 23 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184308 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 3.2E-12 Ry
iteration # 24 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184317 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 3.9E-12 Ry
iteration # 25 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184325 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -184.00079688 Ry
estimated scf accuracy < 3.8E-12 Ry
iteration # 26 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
224 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184325 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
-65.4380 -65.4380 -41.6224 -41.6224 -41.4229 -41.4229 -41.4229 -41.4229
-19.9282 -19.9282 -18.7247 -18.7247 -11.4700 -11.4700 -8.6406 -8.6406
-8.6406 -8.6406 -7.7429 -7.7429 -7.5168 -7.5168 -7.5168 -7.5168
-5.9536 -5.9536
-65.3980 -65.3980 -43.2856 -43.2856 -40.6919 -40.6919 -40.5474 -40.5474
-19.9225 -19.9225 -18.7190 -18.7190 -11.4678 -11.4678 -8.6649 -8.6649
-8.6145 -8.6145 -7.7393 -7.7393 -7.5526 -7.5526 -7.4770 -7.4770
-5.9498 -5.9498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -675,10 +786,10 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.0000 0.2887 0.0000 ( 2106 PWs) bands (ev):
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
-6.6711 -6.6711
-65.2963 -65.2963 -43.3373 -43.3373 -40.7367 -40.7367 -40.6389 -40.6389
-19.1346 -19.1346 -18.3894 -18.3894 -10.9517 -10.9517 -9.6828 -9.6828
-9.5481 -9.5481 -8.4888 -8.4888 -7.7838 -7.7838 -7.2928 -7.2928
-6.6677 -6.6677
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -688,10 +799,10 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.0000-0.5774 0.0000 ( 2140 PWs) bands (ev):
-65.3961 -65.3961 -41.7860 -41.7860 -41.5530 -41.5530 -41.5064 -41.5064
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
-6.6204 -6.6204
-65.3559 -65.3559 -43.3941 -43.3941 -40.8469 -40.8469 -40.6627 -40.6627
-18.1608 -18.1608 -17.9917 -17.9917 -11.6469 -11.6469 -10.7535 -10.7535
-10.0469 -10.0469 -9.1692 -9.1692 -7.8360 -7.8360 -6.9731 -6.9731
-6.6134 -6.6134
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -701,10 +812,10 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
k = 0.2500 0.4330 0.0000 ( 2133 PWs) bands (ev):
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
-18.1920 -18.1920 -17.9741 -17.9741 -11.0387 -11.0387 -10.9069 -10.9069
-9.5085 -9.5085 -9.2075 -9.2075 -8.8858 -8.8858 -7.6052 -7.6052
-6.5095 -6.5095
-65.3336 -65.3336 -43.3996 -43.3832 -40.8253 -40.7992 -40.7036 -40.7011
-18.2102 -18.1627 -17.9703 -17.9668 -11.0377 -11.0350 -10.9109 -10.8978
-9.5089 -9.5037 -9.2186 -9.1986 -8.9112 -8.8508 -7.6080 -7.5976
-6.5533 -6.4588
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
@ -712,75 +823,76 @@ G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000
highest occupied level (ev): -5.9536
highest occupied level (ev): -5.9498
! total energy = -183.87811106 Ry
estimated scf accuracy < 9.3E-13 Ry
! total energy = -184.00079688 Ry
estimated scf accuracy < 9.9E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1514.68056548 Ry
hartree contribution = 752.79644099 Ry
xc contribution = -33.06504107 Ry
one-electron contribution = -1514.65185849 Ry
hartree contribution = 752.78253283 Ry
xc contribution = -33.20252572 Ry
ewald contribution = 611.07105451 Ry
convergence has been achieved in 20 iterations
convergence has been achieved in 26 iterations
Writing all to output data dir ./mos2.save/
init_run : 0.60s CPU 0.61s WALL ( 1 calls)
electrons : 26.41s CPU 26.45s WALL ( 1 calls)
Writing all to output data dir ./mos2.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 3.44s CPU 3.57s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.46s CPU 0.47s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.01s WALL ( 4 calls)
wfcinit:wfcr : 0.43s CPU 0.43s WALL ( 4 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
wfcinit:wfcr : 0.04s CPU 0.04s WALL ( 4 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 24.06s CPU 24.10s WALL ( 20 calls)
sum_band : 1.82s CPU 1.83s WALL ( 20 calls)
v_of_rho : 0.30s CPU 0.30s WALL ( 21 calls)
v_h : 0.02s CPU 0.02s WALL ( 21 calls)
v_xc : 0.29s CPU 0.29s WALL ( 21 calls)
mix_rho : 0.21s CPU 0.22s WALL ( 20 calls)
c_bands : 3.01s CPU 3.12s WALL ( 26 calls)
sum_band : 0.32s CPU 0.34s WALL ( 26 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 27 calls)
v_h : 0.00s CPU 0.00s WALL ( 27 calls)
v_xc : 0.05s CPU 0.05s WALL ( 27 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 26 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.10s WALL ( 164 calls)
init_us_2:cp : 0.09s CPU 0.10s WALL ( 164 calls)
cegterg : 23.57s CPU 23.61s WALL ( 80 calls)
init_us_2 : 0.03s CPU 0.04s WALL ( 212 calls)
cegterg : 2.35s CPU 2.42s WALL ( 104 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 20 calls)
sum_band:loo : 1.70s CPU 1.71s WALL ( 20 calls)
sum_band:buf : 0.01s CPU 0.01s WALL ( 80 calls)
sum_band:ini : 0.05s CPU 0.05s WALL ( 80 calls)
sum_band:wei : 0.00s CPU 0.00s WALL ( 26 calls)
sum_band:loo : 0.30s CPU 0.32s WALL ( 26 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 104 calls)
sum_band:ini : 0.02s CPU 0.02s WALL ( 104 calls)
Called by *egterg:
cdiaghg : 0.33s CPU 0.34s WALL ( 431 calls)
cegterg:over : 2.57s CPU 2.57s WALL ( 351 calls)
cegterg:upda : 1.75s CPU 1.75s WALL ( 351 calls)
cegterg:last : 3.14s CPU 3.14s WALL ( 220 calls)
h_psi : 15.29s CPU 15.32s WALL ( 435 calls)
g_psi : 0.06s CPU 0.06s WALL ( 351 calls)
cdiaghg : 0.34s CPU 0.35s WALL ( 492 calls)
cegterg:over : 0.08s CPU 0.08s WALL ( 388 calls)
cegterg:upda : 0.04s CPU 0.04s WALL ( 388 calls)
cegterg:last : 0.05s CPU 0.05s WALL ( 242 calls)
h_psi : 1.82s CPU 1.89s WALL ( 496 calls)
g_psi : 0.01s CPU 0.01s WALL ( 388 calls)
Called by h_psi:
h_psi:calbec : 2.23s CPU 2.24s WALL ( 435 calls)
vloc_psi : 10.52s CPU 10.55s WALL ( 435 calls)
add_vuspsi : 2.49s CPU 2.50s WALL ( 435 calls)
h_psi:calbec : 0.09s CPU 0.10s WALL ( 496 calls)
vloc_psi : 1.52s CPU 1.58s WALL ( 496 calls)
0.00s GPU ( 496 calls)
add_vuspsi : 0.20s CPU 0.20s WALL ( 496 calls)
General routines
calbec : 2.23s CPU 2.23s WALL ( 435 calls)
fft : 0.20s CPU 0.20s WALL ( 330 calls)
ffts : 0.05s CPU 0.05s WALL ( 80 calls)
fftw : 10.33s CPU 10.36s WALL ( 30580 calls)
calbec : 0.09s CPU 0.10s WALL ( 496 calls)
fft : 0.03s CPU 0.03s WALL ( 426 calls)
ffts : 0.01s CPU 0.01s WALL ( 104 calls)
fftw : 1.56s CPU 1.62s WALL ( 37596 calls)
Parallel routines
PWSCF : 3.61s CPU 3.81s WALL
PWSCF : 27.13s CPU 27.19s WALL
This run was terminated on: 15:52:57 15Apr2023
This run was terminated on: 17:49:54 22Jan2025
=------------------------------------------------------------------------------=
JOB DONE.