mirror of https://gitlab.com/QEF/q-e.git
329 lines
16 KiB
Plaintext
329 lines
16 KiB
Plaintext
|
|
``: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.5.8 starts on 9Jan2024 at 13:32:11
|
|
|
|
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
|
|
35352 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from epw3.in
|
|
|
|
Generating evenly spaced 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 si.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 = 16
|
|
Use zone-centred Wigner-Seitz cells
|
|
Number of WS vectors for electrons 93
|
|
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
|
|
|
|
|
|
Reading interatomic force constants
|
|
|
|
end of file reached, closing tag not found
|
|
IFC last -0.0032796
|
|
Norm of the difference between old and new effective charges: 0.0000000
|
|
Norm of the difference between old and new force-constants: 0.0000254
|
|
Imposed crystal ASR
|
|
|
|
Finished reading ifcs
|
|
|
|
|
|
Finished reading Wann rep data from file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 53Mb
|
|
VmPeak = 3741Mb
|
|
===================================================================
|
|
|
|
Using uniform q-mesh: 12 12 12
|
|
Size of q point mesh for interpolation: 1728
|
|
Using k-mesh file: ./kpt.txt
|
|
Size of k point mesh for interpolation: 210
|
|
Max number of k points per pool: 54
|
|
|
|
Fermi energy coarse grid = 6.302835 eV
|
|
|
|
Fermi energy is calculated from the fine k-mesh: Ef = 6.696053 eV
|
|
|
|
Warning: check if difference with Fermi level fine grid makes sense
|
|
|
|
===================================================================
|
|
Applying a scissor shift of 0.70000 eV to the CB 9
|
|
|
|
ibndmin = 3 ebndmin = 4.935 eV
|
|
ibndmax = 12 ebndmax = 8.649 eV
|
|
|
|
|
|
Number of ep-matrix elements per pool : 16200 ~= 126.56 Kb (@ 8 bytes/ DP)
|
|
|
|
Reading selecq.fmt file.
|
|
We only need to compute 1728 q-points
|
|
|
|
Restart from tau_CB: 1728/ 1728
|
|
Restart from tau: 1728/ 1728
|
|
Valence band maximum = 6.302835 eV
|
|
Conduction band minimum = 7.610951 eV
|
|
|
|
Temperature 300.000 K
|
|
Mobility VB Fermi level = 6.841093 eV
|
|
Mobility CB Fermi level = 7.107122 eV
|
|
|
|
Temperature 350.000 K
|
|
Mobility VB Fermi level = 6.935690 eV
|
|
Mobility CB Fermi level = 7.022713 eV
|
|
|
|
Temperature 400.000 K
|
|
Mobility VB Fermi level = 7.030720 eV
|
|
Mobility CB Fermi level = 6.938079 eV
|
|
|
|
Temperature 450.000 K
|
|
Mobility VB Fermi level = 7.126111 eV
|
|
Mobility CB Fermi level = 6.853218 eV
|
|
|
|
Temperature 500.000 K
|
|
Mobility VB Fermi level = 7.221809 eV
|
|
Mobility CB Fermi level = 6.768137 eV
|
|
Temperature 300.000 K
|
|
Average over degenerate eigenstates is performed
|
|
Average over degenerate eigenstates in CB is performed
|
|
|
|
Writing scattering rate to file
|
|
|
|
Temperature 350.000 K
|
|
Average over degenerate eigenstates is performed
|
|
Average over degenerate eigenstates in CB is performed
|
|
|
|
Writing scattering rate to file
|
|
|
|
Temperature 400.000 K
|
|
Average over degenerate eigenstates is performed
|
|
Average over degenerate eigenstates in CB is performed
|
|
|
|
Writing scattering rate to file
|
|
|
|
Temperature 450.000 K
|
|
Average over degenerate eigenstates is performed
|
|
Average over degenerate eigenstates in CB is performed
|
|
|
|
Writing scattering rate to file
|
|
|
|
Temperature 500.000 K
|
|
Average over degenerate eigenstates is performed
|
|
Average over degenerate eigenstates in CB is performed
|
|
|
|
Writing scattering rate to file
|
|
|
|
Creation of the final restart point
|
|
|
|
===================================================================
|
|
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
|
|
===================================================================
|
|
|
|
300.000 6.8411 0.100000E+14 0.133903E+03 x-axis
|
|
0.181988E+03 y-axis
|
|
0.185628E+03 z-axis
|
|
0.167173E+03 avg
|
|
350.000 6.9357 0.100000E+14 0.968428E+02 x-axis
|
|
0.129768E+03 y-axis
|
|
0.133048E+03 z-axis
|
|
0.119886E+03 avg
|
|
400.000 7.0307 0.999995E+13 0.733163E+02 x-axis
|
|
0.969004E+02 y-axis
|
|
0.100509E+03 z-axis
|
|
0.902419E+02 avg
|
|
450.000 7.1261 0.100000E+14 0.575006E+02 x-axis
|
|
0.750876E+02 y-axis
|
|
0.790387E+02 z-axis
|
|
0.705423E+02 avg
|
|
500.000 7.2218 0.100000E+14 0.463604E+02 x-axis
|
|
0.599404E+02 y-axis
|
|
0.641103E+02 z-axis
|
|
0.568037E+02 avg
|
|
|
|
===================================================================
|
|
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
|
|
===================================================================
|
|
|
|
300.000 7.1071 0.999993E+13 0.139854E+04 x-axis
|
|
0.249797E+04 y-axis
|
|
0.250024E+04 z-axis
|
|
0.213225E+04 avg
|
|
350.000 7.0227 0.999999E+13 0.103070E+04 x-axis
|
|
0.184031E+04 y-axis
|
|
0.184317E+04 z-axis
|
|
0.157139E+04 avg
|
|
400.000 6.9381 0.999995E+13 0.779856E+03 x-axis
|
|
0.139184E+04 y-axis
|
|
0.139506E+04 z-axis
|
|
0.118892E+04 avg
|
|
450.000 6.8532 0.100000E+14 0.603961E+03 x-axis
|
|
0.107739E+04 y-axis
|
|
0.108081E+04 z-axis
|
|
0.920719E+03 avg
|
|
500.000 6.7681 0.100000E+14 0.477430E+03 x-axis
|
|
0.851213E+03 y-axis
|
|
0.854693E+03 z-axis
|
|
0.727779E+03 avg
|
|
|
|
Note: Mobility are sorted by ascending values and might not correspond
|
|
to the expected (x,y,z) axis.
|
|
|
|
Total time so far
|
|
SCAT : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
MOB : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 63Mb
|
|
VmPeak = 3773Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
ep-interp : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
HamW2B : 0.01s CPU 0.01s WALL ( 108 calls)
|
|
ephW2Bp : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.23s CPU 0.24s 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)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|