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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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: 1
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
35679 MiB available memory on the printing compute node when the environment starts
Reading input from epw4.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.
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.
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 bn.ukk from disk
-------------------------------------------------------------------
------------------------------------
Quadrupole tensor is correctly read:
------------------------------------
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x 0.00000 0.00000 0.00000 3.00000 0.00000 0.00000
1 y 0.00000 0.00000 0.00000 0.00000 3.00000 0.00000
1 z 0.00000 0.00000 0.00000 0.00000 0.00000 3.00000
2 x 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000
2 y 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000
2 z 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00000
Symmetries of Bravais lattice: 48
Symmetries of crystal: 24
Do not need to read .epb files; read .fmt files
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 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 51Mb
VmPeak = 3739Mb
===================================================================
Number of k-points inside fsthick * 1.2 in the full BZ: 712
Size of k point mesh for interpolation: 108
Max number of k points per pool: 28
Fermi energy coarse grid = 11.817696 eV
===================================================================
Fermi energy is read from the input file: Ef = 11.246840 eV
===================================================================
Skipping the first 1 bands:
The Fermi level will be determined with 6.00000 electrons
ibndmin = 1 ebndmin = 10.847 eV
ibndmax = 3 ebndmax = 11.624 eV
Number of ep-matrix elements per pool : 756 ~= 5.91 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/bn.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 1000 1615
Number selected, total 2000 6837
We only need to compute 2700 q-points
Valence band maximum = 11.767174 eV
Temperature 300.000 K
Mobility VB Fermi level = 12.223613 eV
Calculation of thermal Thomas-Fermi screening: use with care
itemp= 1
q_tf (au^-1) = 0.0000543735633194
===================================================================
Scattering rate for IBTE
===================================================================
===================================================================
Including ionized impurity scattering
Using an ionized impurity density of 0.10000000E+18
===================================================================
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 0.400000 eV
This is computed with respect to the fine Fermi level 11.246840 eV
Only states between 10.846840 eV and 11.646840 eV will be included
Save matrix elements larger than threshold: 0.173611111111E-24
Progression iq (fine) = 1000/ 2700
Adaptative smearing el-ph = Min: 48.109908 meV
Max: 364.221426 meV
Adaptative smearing el-imp = Min: 42.841987 meV
Max: 368.047904 meV
Progression iq (fine) = 2000/ 2700
Adaptative smearing el-ph = Min: 32.306806 meV
Max: 365.837653 meV
Adaptative smearing el-imp = Min: 32.753231 meV
Max: 372.243308 meV
300.000 12.2236 0.999995E+13
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 63Mb
VmPeak = 3880Mb
===================================================================
Number of elements per core 6745
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.39705E-22 0.185692E+03 -0.727046E-19 0.881650E-19
0.15777E-29 -0.727046E-19 0.185692E+03 -0.104695E-15
-0.22541E-22 0.881828E-19 -0.104695E-15 0.185692E+03
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.52493E-25 0.222570E+03 -0.799822E-18 0.223389E-16
-0.64623E-25 -0.966971E-17 0.222570E+03 -0.195775E-15
-0.23169E-22 0.330808E-17 -0.334914E-15 0.222570E+03
0.222570E+03 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.52579E-22 0.236630E+03 0.937939E-17 0.372719E-16
0.71083E-25 -0.952445E-17 0.236630E+03 0.195387E-15
0.13751E-22 -0.726869E-19 -0.604866E-15 0.236630E+03
0.140601E+02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.52577E-22 0.240330E+03 -0.981498E-17 -0.235308E-16
-0.46370E-24 0.654200E-18 0.240330E+03 0.188170E-16
-0.16958E-22 -0.370760E-17 -0.215169E-15 0.240330E+03
0.369930E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10588E-21 0.241592E+03 -0.144983E-18 -0.229683E-16
0.10586E-21 -0.945188E-17 0.241592E+03 -0.511866E-15
-0.11911E-21 0.139776E-16 -0.297762E-15 0.241592E+03
0.126201E+01 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.52992E-22 0.241950E+03 -0.145391E-18 -0.317663E-16
0.47173E-24 -0.363381E-18 0.241950E+03 0.465397E-15
0.99271E-22 0.352614E-17 0.223203E-15 0.241950E+03
0.358697E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10547E-21 0.242067E+03 -0.119148E-14 0.143068E-16
-0.25865E-25 -0.144841E-18 0.242067E+03 0.409257E-15
-0.85614E-22 0.139958E-16 0.669974E-15 0.242067E+03
0.116144E+00 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.15882E-21 0.242101E+03 0.119156E-14 -0.281847E-16
-0.12931E-25 -0.887011E-17 0.242101E+03 0.381487E-15
0.89338E-22 0.110825E-17 0.372248E-15 0.242101E+03
0.342791E-01 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.10541E-21 0.242112E+03 -0.120130E-14 -0.185889E-16
-0.34090E-24 0.908879E-17 0.242112E+03 0.380973E-15
0.10888E-21 -0.127519E-18 -0.362833E-15 0.242112E+03
0.108149E-01 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10588E-21 0.242115E+03 0.119097E-14 -0.240756E-16
-0.42976E-24 -0.363523E-18 0.242115E+03 0.391032E-15
-0.12572E-21 -0.583495E-17 0.521146E-15 0.242115E+03
0.325227E-02 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.15835E-21 0.242116E+03 -0.119083E-14 -0.148040E-16
0.71089E-25 0.981484E-17 0.242116E+03 0.399866E-15
0.88918E-22 -0.128867E-16 -0.447751E-15 0.242116E+03
0.101277E-02 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 161880
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.26380E-22 0.185692E+03 0.473584E-03 -0.804054E-14
0.39575E-22 -0.473584E-03 0.185692E+03 -0.364803E-14
0.60419E-23 -0.237958E-15 -0.638566E-15 0.185692E+03
0.564235E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.52731E-22 0.222570E+03 0.560894E-03 0.475545E-14
-0.51972E-22 -0.560894E-03 0.222570E+03 -0.179497E-14
0.10574E-21 0.365218E-14 -0.940923E-15 0.222570E+03
0.368779E+02 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10592E-21 0.236630E+03 0.833682E-03 0.358870E-14
0.47540E-21 -0.833682E-03 0.236630E+03 -0.531689E-15
0.34988E-21 -0.712362E-14 0.318447E-14 0.236630E+03
0.140601E+02 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.53122E-22 0.240330E+03 0.896437E-03 -0.115410E-14
0.47597E-21 -0.896437E-03 0.240330E+03 -0.469963E-15
-0.25430E-22 0.371319E-16 -0.242056E-14 0.240330E+03
0.369930E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.15830E-21 0.241592E+03 0.931757E-03 0.232411E-14
-0.31759E-21 -0.931757E-03 0.241592E+03 0.977223E-15
-0.33222E-21 0.242872E-14 0.112960E-14 0.241592E+03
0.126201E+01 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10521E-21 0.241950E+03 0.942561E-03 0.600506E-14
-0.11642E-20 -0.942561E-03 0.241950E+03 -0.454735E-14
0.29470E-22 0.243828E-14 0.274033E-14 0.241950E+03
0.358697E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.52345E-22 0.242067E+03 0.946836E-03 -0.841776E-14
0.21193E-21 -0.946836E-03 0.242067E+03 0.112293E-13
-0.13949E-21 -0.940444E-14 0.446219E-15 0.242067E+03
0.116144E+00 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 -0.15908E-21 0.242101E+03 0.948259E-03 -0.138323E-16
0.52999E-21 -0.948259E-03 0.242101E+03 -0.311793E-15
-0.96931E-22 0.803044E-16 0.713028E-14 0.242101E+03
0.342791E-01 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.53085E-22 0.242112E+03 0.948763E-03 -0.107404E-13
0.26428E-21 -0.948763E-03 0.242112E+03 0.782291E-14
0.29798E-22 0.249021E-14 -0.166083E-14 0.242112E+03
0.108149E-01 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.10627E-21 0.242115E+03 0.948932E-03 -0.230117E-14
-0.68834E-21 -0.948932E-03 0.242115E+03 0.125779E-15
-0.43227E-22 0.721785E-14 0.535088E-14 0.242115E+03
0.325227E-02 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 12.2236 0.99999E+13 0.31755E-21 0.242116E+03 0.948990E-03 0.965191E-17
0.63571E-21 -0.948990E-03 0.242116E+03 -0.459530E-15
-0.47936E-21 -0.130420E-13 0.170736E-14 0.242116E+03
0.101277E-02 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
Summary and Hall factor
=============================================================================================
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.29751E-01 -0.11649E-22 0.14126E-22 | 0.29751E-01 0.75876E-07 -0.12882E-17
-0.11649E-22 0.29751E-01 -0.16774E-19 | -0.75876E-07 0.29751E-01 -0.58448E-18
0.14128E-22 -0.16774E-19 0.29751E-01 | -0.38125E-19 -0.10231E-18 0.29751E-01
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.18569E+03 -0.72705E-19 0.88165E-19 | -0.93478E-07 0.67722E+02 -0.11498E-08
-0.72705E-19 0.18569E+03 -0.10469E-15 | -0.67722E+02 -0.93478E-07 -0.50669E-09
0.88183E-19 -0.10469E-15 0.18569E+03 | -0.34040E-10 -0.76343E-10 -0.10974E-06
Hall factor
-0.503403E-09 0.364699E+00 -0.619195E-11
-0.364699E+00 -0.503403E-09 -0.272866E-11
-0.183315E-12 -0.411125E-12 -0.590951E-09
=============================================================================================
BTE
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
0.38791E-01 -0.19079E-18 -0.23718E-20 | 0.38791E-01 0.15204E-06 0.15464E-20
0.15725E-20 0.38791E-01 0.64065E-19 | -0.15204E-06 0.38791E-01 -0.73624E-19
-0.20647E-20 -0.71737E-19 0.38791E-01 | -0.20895E-17 0.27355E-18 0.38791E-01
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.24212E+03 -0.11908E-14 -0.14804E-16 | -0.30239E-03 0.10408E+03 0.26822E-11
0.98148E-17 0.24212E+03 0.39987E-15 | -0.10408E+03 -0.30239E-03 -0.94253E-10
-0.12887E-16 -0.44775E-15 0.24212E+03 | -0.14290E-08 0.23636E-09 0.86968E-06
Hall factor
-0.124893E-05 0.429874E+00 0.110773E-13
-0.429874E+00 -0.124893E-05 -0.389289E-12
-0.590193E-11 0.976224E-12 0.359198E-08
Unfolding on the coarse grid
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 4.36s CPU 11.82s WALL ( 1 calls)
ep-interp : 3.87s CPU 11.31s WALL ( 2700 calls)
DynW2B : 0.24s CPU 0.40s WALL ( 2700 calls)
HamW2B : 0.69s CPU 0.93s WALL ( 77696 calls)
ephW2Bp : 0.34s CPU 0.63s WALL ( 2700 calls)
ephW2B : 0.81s CPU 0.92s WALL ( 7008 calls)
print_ibte : 0.93s CPU 7.29s WALL ( 2700 calls)
vmewan2bloch : 0.46s CPU 0.65s WALL ( 16716 calls)
vmewan2bloch : 0.46s CPU 0.65s WALL ( 16716 calls)
Total program execution
EPW : 4.37s CPU 11.83s 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 [lpolar] input, please consider also citing
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
% Since you used the quadrupole.fmt file, please consider also citing
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
S. Ponc\'e et al. Phys. Rev. B 107, 155424 (2023)
% 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 [bfield] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
% Since you used the [adapt_smearing] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
% Since you used the [ii_scattering] input, please consider also citing
J. Leveillee et al, Phys. Rev. B 107, 125207 (2023)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
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