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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
npj Comput Mater 9, 156 (2023)
Program EPW v.5.8 starts on 9Jan2024 at 13:30:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
35623 MiB available memory on the printing compute node when the environment starts
Reading input from epw3.in
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading supplied temperature list.
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------
--
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.00s WALL
EPW : 0.00s CPU 0.00s WALL
-------------------------------------------------------------------
Using pb.ukk from disk
-------------------------------------------------------------------
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 4
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 43
Number of WS vectors for phonons 43
Number of WS vectors for electron-phonon 43
Maximum number of cores for efficient parallelization 129
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
IFC last 0.0000313
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0010986
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 51Mb
VmPeak = 3739Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform MP k-mesh: 6 6 6
Size of k point mesh for interpolation: 32
Max number of k points per pool: 8
Fermi energy coarse grid = 9.797923 eV
Skipping the first 5 bands:
The Fermi level will be determined with 4.00000 electrons
Fermi energy is calculated from the fine k-mesh: Ef = 11.808155 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 11.138 eV
ibndmax = 4 ebndmax = 12.804 eV
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 50 54
Number selected, total 100 104
Number selected, total 150 156
Number selected, total 200 207
We only need to compute 208 q-points
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 1.000000 eV
This is computed with respect to the fine Fermi level 11.808155 eV
Only states between 10.808155 eV and 12.808155 eV will be included
Save matrix elements larger than threshold: 0.238149672306E-21
Progression iq (fine) = 50/ 208
Adaptative smearing el-ph = Min: 67.220975 meV
Max: 677.381162 meV
Progression iq (fine) = 100/ 208
Adaptative smearing el-ph = Min: 66.607817 meV
Max: 676.943840 meV
Progression iq (fine) = 150/ 208
Adaptative smearing el-ph = Min: 66.591809 meV
Max: 677.207578 meV
Progression iq (fine) = 200/ 208
Adaptative smearing el-ph = Min: 335.960377 meV
Max: 933.577729 meV
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 56Mb
VmPeak = 3856Mb
===================================================================
Number of elements per core 417
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.26470E-22 0.324038E+07 -0.262588E-10 -0.105035E-09
0.00000E+00 0.525176E-10 0.324038E+07 0.525176E-10
0.26470E-22 -0.787763E-10 0.262588E-10 0.324038E+07
300.000 11.7600 0.00000E+00 -0.11102E-15 0.379683E+06 -0.656469E-11 0.984704E-11
-0.28422E-13 0.328235E-11 0.379683E+06 -0.328235E-11
-0.14100E-13 -0.656469E-11 -0.656469E-11 0.379683E+06
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.24158E-12 0.337895E+07 0.262588E-10 0.105035E-09
0.00000E+00 -0.525176E-10 0.337895E+07 -0.525176E-10
0.14211E-13 -0.131294E-09 -0.262588E-10 0.337895E+07
300.000 11.7600 0.00000E+00 0.29310E-13 0.408189E+06 0.164117E-11 -0.330799E-11
0.00000E+00 0.164117E-11 0.408189E+06 -0.328235E-11
0.29310E-13 -0.162835E-10 -0.328235E-11 0.408189E+06
0.337895E+07 Max error
Iteration number: 2
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.339322E+07 0.000000E+00 0.262588E-10
0.22737E-12 -0.262588E-10 0.339322E+07 0.262588E-10
-0.56843E-12 0.525176E-10 0.000000E+00 0.339322E+07
300.000 11.7600 0.00000E+00 0.88818E-15 0.412016E+06 -0.328235E-11 0.966754E-11
0.00000E+00 -0.328235E-11 0.412016E+06 0.328235E-11
-0.17764E-14 0.992397E-11 0.328235E-11 0.412016E+06
0.142763E+05 Max error
Iteration number: 3
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.14211E-13 0.339416E+07 0.262588E-10 0.000000E+00
-0.22737E-12 -0.525176E-10 0.339416E+07 -0.525176E-10
-0.12790E-12 -0.262588E-10 -0.262588E-10 0.339416E+07
300.000 11.7600 0.00000E+00 0.28422E-13 0.412468E+06 -0.656469E-11 -0.333363E-11
0.28422E-13 0.328235E-11 0.412468E+06 -0.328235E-11
-0.13767E-13 -0.646212E-11 -0.656469E-11 0.412468E+06
0.934249E+03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.22737E-12 0.339423E+07 0.525176E-10 0.131294E-09
0.00000E+00 -0.262588E-10 0.339423E+07 0.262588E-10
0.00000E+00 0.105035E-09 0.525176E-10 0.339423E+07
300.000 11.7600 0.00000E+00 0.31086E-13 0.412528E+06 0.164117E-11 -0.196428E-10
0.00000E+00 0.164117E-11 0.412528E+06 0.000000E+00
0.25313E-13 -0.666727E-11 0.000000E+00 0.412528E+06
0.771285E+02 Max error
Iteration number: 5
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.11511E-11 0.339424E+07 0.000000E+00 0.525176E-10
-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
0.99476E-13 -0.525176E-10 0.000000E+00 0.339424E+07
300.000 11.7600 0.00000E+00 -0.29310E-13 0.412535E+06 0.164117E-11 0.163861E-10
0.00000E+00 -0.164117E-11 0.412535E+06 -0.656469E-11
0.13323E-14 -0.653905E-11 -0.328235E-11 0.412535E+06
0.753263E+01 Max error
Iteration number: 6
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.21316E-12 0.339424E+07 0.525176E-10 0.262588E-10
-0.22737E-12 0.787763E-10 0.339424E+07 0.262588E-10
0.55422E-12 -0.105035E-09 0.525176E-10 0.339424E+07
300.000 11.7600 0.00000E+00 0.88818E-15 0.412536E+06 0.000000E+00 0.164630E-10
0.28422E-13 -0.328235E-11 0.412536E+06 0.328235E-11
0.15543E-13 0.656469E-11 0.000000E+00 0.412536E+06
0.981287E+00 Max error
Iteration number: 7
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.66791E-12 0.339424E+07 -0.262588E-10 -0.262588E-10
0.00000E+00 0.262588E-10 0.339424E+07 -0.262588E-10
0.66791E-12 0.262588E-10 0.262588E-10 0.339424E+07
300.000 11.7600 0.00000E+00 -0.26645E-13 0.412537E+06 0.153860E-11 -0.165143E-10
0.00000E+00 0.164117E-11 0.412537E+06 -0.328235E-11
-0.88818E-15 -0.343621E-11 -0.328235E-11 0.412537E+06
0.126660E+00 Max error
Iteration number: 8
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.69633E-12 0.339424E+07 0.000000E+00 -0.262588E-10
0.00000E+00 0.262588E-10 0.339424E+07 -0.262588E-10
0.69633E-12 -0.105035E-09 0.000000E+00 0.339424E+07
300.000 11.7600 0.00000E+00 -0.29310E-13 0.412537E+06 0.164117E-11 0.165400E-10
-0.28422E-13 -0.164117E-11 0.412537E+06 -0.656469E-11
0.15543E-13 -0.128217E-12 -0.328235E-11 0.412537E+06
0.162466E-01 Max error
Iteration number: 9
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 -0.14211E-13 0.339424E+07 -0.787763E-10 0.262588E-10
0.00000E+00 -0.787763E-10 0.339424E+07 -0.262588E-10
0.14211E-13 0.262588E-10 -0.262588E-10 0.339424E+07
300.000 11.7600 0.00000E+00 -0.31086E-13 0.412537E+06 0.164117E-11 0.979575E-11
0.00000E+00 0.169246E-11 0.412537E+06 -0.323106E-11
0.44853E-13 -0.317977E-11 -0.328235E-11 0.412537E+06
0.212968E-02 Max error
Iteration number: 10
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.00000E+00 0.339424E+07 0.262588E-10 0.000000E+00
-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
-0.11369E-12 -0.262588E-10 -0.262588E-10 0.339424E+07
300.000 11.7600 0.00000E+00 -0.88818E-15 0.412537E+06 0.102573E-12 -0.102573E-12
-0.28422E-13 0.000000E+00 0.412537E+06 0.000000E+00
-0.13767E-13 -0.512867E-13 0.000000E+00 0.412537E+06
0.269626E-03 Max error
Iteration number: 11
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.22737E-12 0.339424E+07 0.525176E-10 -0.787763E-10
0.00000E+00 0.787763E-10 0.339424E+07 0.262588E-10
0.00000E+00 0.000000E+00 0.525176E-10 0.339424E+07
300.000 11.7600 0.00000E+00 -0.29310E-13 0.412537E+06 0.000000E+00 0.346185E-11
0.00000E+00 -0.328235E-11 0.412537E+06 0.328235E-11
0.43521E-13 -0.664162E-11 0.000000E+00 0.412537E+06
0.357784E-04 Max error
Iteration number: 12
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.14211E-13 0.339424E+07 0.000000E+00 -0.525176E-10
-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
-0.12790E-12 -0.157553E-09 0.000000E+00 0.339424E+07
300.000 11.7600 0.00000E+00 0.88818E-15 0.412537E+06 -0.317977E-11 -0.656469E-11
0.00000E+00 0.656469E-11 0.412537E+06 0.656469E-11
-0.13323E-14 0.323106E-11 0.328235E-11 0.412537E+06
0.447850E-05 Max error
Iteration number: 13
=============================================================================================
Temp Fermi DOS Population SR Conductivity
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
=============================================================================================
100.000 11.7933 0.78884E-04 0.69633E-12 0.339424E+07 0.000000E+00 0.262588E-10
0.00000E+00 -0.262588E-10 0.339424E+07 0.262588E-10
-0.69633E-12 0.000000E+00 0.000000E+00 0.339424E+07
300.000 11.7600 0.00000E+00 0.25757E-13 0.412537E+06 0.328235E-11 0.163348E-10
0.00000E+00 -0.328235E-11 0.412537E+06 0.328235E-11
0.17764E-14 0.992397E-11 -0.328235E-11 0.412537E+06
0.601227E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 0.23s CPU 0.56s WALL ( 1 calls)
ep-interp : 0.11s CPU 0.44s WALL ( 208 calls)
DynW2B : 0.00s CPU 0.01s WALL ( 208 calls)
HamW2B : 0.02s CPU 0.04s WALL ( 1676 calls)
ephW2Bp : 0.03s CPU 0.07s WALL ( 208 calls)
ephW2B : 0.00s CPU 0.00s WALL ( 234 calls)
print_ibte : 0.05s CPU 0.28s WALL ( 208 calls)
vmewan2bloch : 0.00s CPU 0.01s WALL ( 208 calls)
vmewan2bloch : 0.00s CPU 0.01s WALL ( 208 calls)
Total program execution
EPW : 0.24s CPU 0.57s WALL
% Copyright (C) 2016-2023 EPW-Collaboration
===============================================================================
Please consider citing the following papers.
% Paper describing the method on which EPW relies
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
% Papers describing the EPW software
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
% Since you used the [scattering/iterative_bte] input, please consider also citing
S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
% Since you used the [adapt_smearing] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================
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