mirror of https://gitlab.com/QEF/q-e.git
646 lines
37 KiB
Plaintext
646 lines
37 KiB
Plaintext
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+.
|
|
-sh//yy+` +yy +yy -+h+-oyy
|
|
-yh- .oyy/.-sh. .syo-.:sy- /yh
|
|
`.-.` `yh+ -oyyyo. `/syys: oys `.`
|
|
`/+ssys+-` `sh+ ` oys` .:osyo`
|
|
-yh- ./syyooyo` .sys+/oyo--yh/
|
|
`yy+ .-:-. `-/+/:` -sh-
|
|
/yh. oys
|
|
``..---hho---------` .---------..` `.-----.` -hd+---.
|
|
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
|
|
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
|
|
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
|
|
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
|
|
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
|
|
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
|
|
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
|
|
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
|
|
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
|
|
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
|
|
-yh- ```````````````` ````````` `` `` oys
|
|
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
|
|
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.5.9 starts on 20Aug2024 at 15:29: 0
|
|
|
|
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 8 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
K-points division: npool = 8
|
|
181962 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 = ...'
|
|
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]
|
|
|
|
|
|
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
|
|
|
|
|
|
Finished reading Wann rep data from file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 192Mb
|
|
VmPeak = 3943Mb
|
|
===================================================================
|
|
|
|
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: 14
|
|
|
|
Fermi energy coarse grid = 11.817695 eV
|
|
|
|
===================================================================
|
|
|
|
Fermi energy is read from the input file: Ef = 11.246840 eV
|
|
|
|
===================================================================
|
|
|
|
Skipping 1 occupied 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 : 378 ~= 2.95 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
|
|
|
|
|
|
Low-frequency (static) dielectric tensor for ionized-impurity scattering
|
|
15.1699486370 -0.0000000000 -0.0000000000
|
|
-0.0000000000 15.1699486370 0.0000000000
|
|
-0.0000000000 0.0000000000 15.1699486370
|
|
|
|
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) = 0.0000359452690063
|
|
|
|
===================================================================
|
|
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
|
|
|
|
|
|
===================================================================
|
|
Including grain boundary scattering, grain size 100.00 nm
|
|
===================================================================
|
|
|
|
Progression iq (fine) = 1000/ 2700
|
|
Adaptative smearing el-ph = Min: 48.109905 meV
|
|
Max: 364.221414 meV
|
|
Adaptative smearing el-imp = Min: 42.841984 meV
|
|
Max: 368.047891 meV
|
|
Progression iq (fine) = 2000/ 2700
|
|
Adaptative smearing el-ph = Min: 32.306802 meV
|
|
Max: 365.837643 meV
|
|
Adaptative smearing el-imp = Min: 32.753228 meV
|
|
Max: 372.243295 meV
|
|
300.000 12.2236 0.999995E+13
|
|
|
|
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 221Mb
|
|
VmPeak = 4080Mb
|
|
===================================================================
|
|
|
|
Number of elements per core 3379
|
|
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 0.39655E-22 0.160105E+03 -0.145338E-18 0.831950E-19
|
|
0.50088E-25 0.101794E-17 0.160105E+03 -0.709598E-16
|
|
-0.23934E-22 0.124647E-17 -0.721231E-16 0.160105E+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 -0.26264E-22 0.188920E+03 -0.908801E-17 -0.369274E-18
|
|
-0.20517E-24 -0.101062E-16 0.188920E+03 0.212757E-15
|
|
-0.19710E-24 -0.364588E-19 0.213970E-15 0.188920E+03
|
|
|
|
0.188920E+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 0.79203E-22 0.198377E+03 -0.883411E-17 0.142693E-18
|
|
-0.52920E-22 0.872484E-17 0.198377E+03 0.177659E-15
|
|
-0.46120E-22 0.527250E-18 -0.325753E-15 0.198377E+03
|
|
|
|
0.945746E+01 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 -0.20559E-24 0.200583E+03 0.908836E-17 -0.179415E-16
|
|
0.18578E-24 -0.836075E-17 0.200583E+03 -0.251702E-15
|
|
-0.14439E-23 0.527605E-18 -0.120545E-15 0.200583E+03
|
|
|
|
0.220592E+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 0.20963E-24 0.201243E+03 0.326958E-18 -0.138883E-16
|
|
0.14540E-25 -0.725626E-19 0.201243E+03 0.186375E-15
|
|
0.14395E-23 -0.140867E-16 -0.260682E-15 0.201243E+03
|
|
|
|
0.660143E+00 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 0.20439E-24 0.201408E+03 0.966979E-17 -0.136625E-16
|
|
-0.40875E-24 0.290676E-18 0.201408E+03 0.111694E-15
|
|
-0.18620E-23 0.528970E-17 0.325790E-15 0.201408E+03
|
|
|
|
0.164784E+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 -0.26678E-22 0.201455E+03 -0.897916E-17 0.136946E-16
|
|
0.22650E-25 0.218256E-18 0.201455E+03 0.111520E-15
|
|
-0.11373E-22 -0.443514E-17 0.344293E-15 0.201455E+03
|
|
|
|
0.470562E-01 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 -0.52889E-22 0.201467E+03 0.604939E-15 0.945103E-17
|
|
0.64617E-25 -0.916107E-17 0.201467E+03 0.102539E-15
|
|
0.43005E-22 -0.937881E-17 -0.307141E-15 0.201467E+03
|
|
|
|
0.121766E-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 -0.79356E-22 0.201471E+03 0.181833E-18 0.318982E-16
|
|
0.52993E-22 -0.945444E-18 0.201471E+03 0.934721E-16
|
|
0.46325E-22 -0.521629E-17 -0.112220E-15 0.201471E+03
|
|
|
|
0.338986E-02 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 -0.26678E-22 0.201472E+03 0.690907E-18 0.144881E-16
|
|
-0.12918E-25 0.130826E-17 0.201472E+03 0.924292E-16
|
|
-0.47547E-23 -0.232656E-16 -0.739049E-16 0.201472E+03
|
|
|
|
0.894312E-03 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 -0.79667E-22 0.201472E+03 0.106511E-16 0.140984E-16
|
|
-0.74308E-25 0.101815E-17 0.201472E+03 0.927368E-16
|
|
0.43116E-22 -0.465306E-17 0.284638E-16 0.201472E+03
|
|
|
|
0.245548E-03 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 81096
|
|
|
|
=============================================================================================
|
|
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 0.39733E-22 0.160105E+03 0.350869E-03 0.536098E-14
|
|
0.34422E-21 -0.350869E-03 0.160105E+03 0.523460E-15
|
|
0.67550E-22 -0.552417E-14 0.356881E-14 0.160105E+03
|
|
|
|
0.413665E+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 -0.52980E-22 0.188920E+03 0.410804E-03 0.774231E-14
|
|
-0.29123E-21 -0.410804E-03 0.188920E+03 0.371266E-15
|
|
-0.78534E-23 0.429466E-14 0.927064E-15 0.188920E+03
|
|
|
|
0.288145E+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 0.10576E-21 0.198377E+03 0.572560E-03 0.594722E-14
|
|
-0.29136E-21 -0.572560E-03 0.198377E+03 -0.371786E-14
|
|
-0.59755E-22 0.193071E-14 0.600366E-15 0.198377E+03
|
|
|
|
0.945746E+01 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 0.26321E-22 0.200583E+03 0.608676E-03 0.656101E-14
|
|
-0.37035E-21 -0.608676E-03 0.200583E+03 0.749076E-15
|
|
-0.35049E-22 -0.108488E-14 0.208395E-14 0.200583E+03
|
|
|
|
0.220592E+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 0.26368E-22 0.201243E+03 0.625740E-03 0.119634E-14
|
|
0.35056E-24 -0.625740E-03 0.201243E+03 0.352236E-14
|
|
-0.12573E-21 0.744585E-15 0.159503E-14 0.201243E+03
|
|
|
|
0.660143E+00 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 0.14015E-24 0.201408E+03 0.630510E-03 0.654536E-14
|
|
-0.79519E-22 -0.630510E-03 0.201408E+03 -0.479251E-14
|
|
-0.18409E-21 -0.479229E-15 -0.707505E-14 0.201408E+03
|
|
|
|
0.164784E+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 0.17690E-24 0.201455E+03 0.632144E-03 -0.297774E-14
|
|
0.13261E-21 -0.632144E-03 0.201455E+03 0.123830E-14
|
|
0.69640E-22 0.371753E-14 -0.183841E-14 0.201455E+03
|
|
|
|
0.470562E-01 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 0.26675E-22 0.201467E+03 0.632631E-03 0.297836E-14
|
|
0.53419E-22 -0.632631E-03 0.201467E+03 0.758382E-15
|
|
-0.32483E-21 0.492247E-14 -0.329050E-14 0.201467E+03
|
|
|
|
0.121766E-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 0.26357E-22 0.201471E+03 0.632781E-03 -0.351225E-14
|
|
0.13238E-21 -0.632781E-03 0.201471E+03 0.417030E-14
|
|
-0.91777E-22 0.668633E-14 0.395945E-14 0.201471E+03
|
|
|
|
0.338986E-02 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 -0.13225E-21 0.201472E+03 0.632826E-03 0.237709E-14
|
|
0.26153E-22 -0.632826E-03 0.201472E+03 0.469854E-15
|
|
0.19219E-21 0.135923E-14 0.218114E-14 0.201472E+03
|
|
|
|
0.894312E-03 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 0.26461E-21 0.201472E+03 0.632840E-03 -0.360682E-14
|
|
0.31842E-21 -0.632840E-03 0.201472E+03 -0.409334E-14
|
|
0.25440E-22 0.254521E-14 0.218151E-14 0.201472E+03
|
|
|
|
0.245548E-03 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]
|
|
0.25652E-01 -0.23286E-22 0.13329E-22 | 0.25652E-01 0.56215E-07 0.85892E-18
|
|
0.16309E-21 0.25652E-01 -0.11369E-19 | -0.56215E-07 0.25652E-01 0.83867E-19
|
|
0.19971E-21 -0.11555E-19 0.25652E-01 | -0.88507E-18 0.57178E-18 0.25652E-01
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.16011E+03 -0.14534E-18 0.83195E-19 | -0.65993E-07 0.58192E+02 0.88911E-09
|
|
0.10179E-17 0.16011E+03 -0.70960E-16 | -0.58192E+02 -0.70707E-07 0.98586E-10
|
|
0.12465E-17 -0.72123E-16 0.16011E+03 | -0.91640E-09 0.60386E-09 -0.32997E-07
|
|
Hall factor
|
|
-0.412186E-09 0.363462E+00 0.555331E-11
|
|
-0.363462E+00 -0.441628E-09 0.615756E-12
|
|
-0.572374E-11 0.377162E-11 -0.206093E-09
|
|
|
|
=============================================================================================
|
|
BTE
|
|
=============================================================================================
|
|
|
|
Temperature: 300.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
|
|
0.32279E-01 0.17065E-20 0.22588E-20 | 0.32279E-01 0.10139E-06 -0.57787E-18
|
|
0.16312E-21 0.32279E-01 0.14858E-19 | -0.10139E-06 0.32279E-01 -0.65582E-18
|
|
-0.74550E-21 0.45604E-20 0.32279E-01 | 0.40779E-18 0.34951E-18 0.32279E-01
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.20147E+03 0.10651E-16 0.14098E-16 | -0.20690E-03 0.83408E+02 -0.47723E-09
|
|
0.10181E-17 0.20147E+03 0.92737E-16 | -0.83408E+02 -0.20691E-03 -0.55172E-09
|
|
-0.46531E-17 0.28464E-16 0.20147E+03 | 0.33607E-09 0.28377E-09 0.78290E-06
|
|
Hall factor
|
|
-0.102694E-05 0.413991E+00 -0.236874E-11
|
|
-0.413991E+00 -0.102700E-05 -0.273845E-11
|
|
0.166807E-11 0.140848E-11 0.388592E-08
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 2.36s CPU 11.54s WALL ( 2700 calls)
|
|
|
|
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
DynW2B : 0.10s CPU 0.27s WALL ( 2701 calls)
|
|
HamW2B : 0.14s CPU 0.29s WALL ( 38875 calls)
|
|
ephW2Bp : 0.17s CPU 0.47s WALL ( 2700 calls)
|
|
ephW2B : 0.13s CPU 0.21s WALL ( 2920 calls)
|
|
vmeW2B : 0.04s CPU 0.07s WALL ( 5842 calls)
|
|
vmeW2Bp : 0.09s CPU 0.20s WALL ( 2700 calls)
|
|
rgd_blk_epw : 0.12s CPU 0.19s WALL ( 2920 calls)
|
|
print_ibte : 1.60s CPU 9.88s WALL ( 2700 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 2.59s CPU 11.79s 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.
|
|
===============================================================================
|
|
|