mirror of https://gitlab.com/QEF/q-e.git
290 lines
16 KiB
Plaintext
290 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 16Jan2024 at 13:33:25
|
|
|
|
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
|
|
182131 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from epw3.in
|
|
|
|
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 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 = 8
|
|
Use zone-centred Wigner-Seitz cells
|
|
Number of WS vectors for electrons 279
|
|
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
|
|
|
|
Read Z* and epsilon
|
|
IFC last -0.0026120
|
|
Norm of the difference between old and new effective charges: 0.0000000
|
|
Norm of the difference between old and new force-constants: 0.0000063
|
|
Imposed crystal ASR
|
|
|
|
Finished reading ifcs
|
|
|
|
|
|
Finished reading Wann rep data from file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 185Mb
|
|
VmPeak = 3919Mb
|
|
===================================================================
|
|
|
|
Using uniform q-mesh: 7 7 7
|
|
Size of q point mesh for interpolation: 343
|
|
Using uniform k-mesh: 7 7 7
|
|
Size of k point mesh for interpolation: 686
|
|
Max number of k points per pool: 86
|
|
|
|
Fermi energy coarse grid = 6.255484 eV
|
|
|
|
Fermi energy is calculated from the fine k-mesh: Ef = 6.602988 eV
|
|
|
|
Warning: check if difference with Fermi level fine grid makes sense
|
|
|
|
===================================================================
|
|
Applying a scissor shift of 0.70000 eV to the CB 5
|
|
|
|
ibndmin = 2 ebndmin = 2.604 eV
|
|
ibndmax = 7 ebndmax = 10.540 eV
|
|
|
|
|
|
Number of ep-matrix elements per pool : 9288 ~= 72.56 Kb (@ 8 bytes/ DP)
|
|
Number of elements per core 902
|
|
|
|
=============================================================================================
|
|
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]
|
|
=============================================================================================
|
|
|
|
400.000 6.8619 0.10000E+14 -0.35777E-12 0.529923E-02 0.116879E-02 0.944978E-03
|
|
-0.30743E-12 0.116879E-02 0.516794E-02 0.107628E-02
|
|
-0.19790E-12 0.944978E-03 0.107628E-02 0.539174E-02
|
|
500.000 7.0136 0.10000E+14 -0.24461E-12 0.302827E-01 0.653440E-02 0.521424E-02
|
|
-0.21043E-12 0.653440E-02 0.295083E-01 0.598872E-02
|
|
-0.13796E-12 0.521424E-02 0.598872E-02 0.308283E-01
|
|
|
|
=============================================================================================
|
|
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]
|
|
=============================================================================================
|
|
|
|
400.000 6.8619 0.10000E+14 -0.71493E-12 0.568907E-02 0.124959E-02 0.102578E-02
|
|
-0.61433E-12 0.124959E-02 0.555778E-02 0.115708E-02
|
|
-0.39587E-12 0.102578E-02 0.115708E-02 0.578158E-02
|
|
500.000 7.0136 0.10000E+14 -0.48573E-12 0.325995E-01 0.698083E-02 0.566067E-02
|
|
-0.41777E-12 0.698083E-02 0.318251E-01 0.643516E-02
|
|
-0.27625E-12 0.566067E-02 0.643516E-02 0.331452E-01
|
|
|
|
0.331452E-01 Max error
|
|
Iteration number: 2
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
400.000 6.8619 0.10000E+14 -0.10719E-11 0.580411E-02 0.129216E-02 0.106835E-02
|
|
-0.92105E-12 0.129216E-02 0.567282E-02 0.119965E-02
|
|
-0.59395E-12 0.106835E-02 0.119966E-02 0.589662E-02
|
|
500.000 7.0136 0.10000E+14 -0.72582E-12 0.332958E-01 0.724322E-02 0.592306E-02
|
|
-0.62431E-12 0.724322E-02 0.325214E-01 0.669754E-02
|
|
-0.41537E-12 0.592306E-02 0.669755E-02 0.338415E-01
|
|
|
|
0.696327E-03 Max error
|
|
Iteration number: 3
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
400.000 6.8619 0.10000E+14 -0.14288E-11 0.583141E-02 0.130663E-02 0.108283E-02
|
|
-0.12277E-11 0.130663E-02 0.570012E-02 0.121413E-02
|
|
-0.79190E-12 0.108283E-02 0.121413E-02 0.592392E-02
|
|
500.000 7.0136 0.10000E+14 -0.96571E-12 0.334574E-01 0.732428E-02 0.600411E-02
|
|
-0.83050E-12 0.732427E-02 0.326830E-01 0.677860E-02
|
|
-0.55375E-12 0.600412E-02 0.677860E-02 0.340031E-01
|
|
|
|
0.161572E-03 Max error
|
|
Iteration number: 4
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
400.000 6.8619 0.10000E+14 -0.17856E-11 0.583845E-02 0.131041E-02 0.108660E-02
|
|
-0.15343E-11 0.131041E-02 0.570717E-02 0.121790E-02
|
|
-0.98988E-12 0.108660E-02 0.121790E-02 0.593096E-02
|
|
500.000 7.0136 0.10000E+14 -0.12054E-11 0.335023E-01 0.734898E-02 0.602882E-02
|
|
-0.10366E-11 0.734898E-02 0.327279E-01 0.680330E-02
|
|
-0.69241E-12 0.602882E-02 0.680331E-02 0.340480E-01
|
|
|
|
0.448850E-04 Max error
|
|
Iteration number: 5
|
|
=============================================================================================
|
|
The iteration reached the maximum but did not converge.
|
|
=============================================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.19s CPU 0.20s WALL ( 1 calls)
|
|
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.20s CPU 0.21s 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.
|
|
===============================================================================
|
|
|