mirror of https://gitlab.com/QEF/q-e.git
627 lines
35 KiB
Plaintext
627 lines
35 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.8 starts on 9Jan2024 at 13:41: 9
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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35214 MiB available memory on the printing compute node when the environment starts
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Reading input from epw9.in
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WARNING: The use of etf_mem == 3 has been tested and validated for cubic and hexagonal materials.
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For other materials, use with care and possibly use etf_mem == 1.
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Reading supplied temperature list.
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------------------------------------------------------------------------
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RESTART - RESTART - RESTART - RESTART
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Restart is done without reading PWSCF save file.
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Be aware that some consistency checks are therefore not done.
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------------------------------------------------------------------------
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--
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bravais-lattice index = 0
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lattice parameter (a_0) = 0.0000 a.u.
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unit-cell volume = 0.0000 (a.u.)^3
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number of atoms/cell = 0
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number of atomic types = 0
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kinetic-energy cut-off = 0.0000 Ry
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charge density cut-off = 0.0000 Ry
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Exchange-correlation= not set
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( -1 -1 -1 -1 -1 -1 -1)
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celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 0.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 0.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 0.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 0.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 0.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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No symmetry!
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G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
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number of k points= 0
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cart. coord. in units 2pi/a_0
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EPW : 0.00s CPU 0.00s WALL
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EPW : 0.00s CPU 0.00s WALL
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-------------------------------------------------------------------
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Using si.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 48
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 8
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 279
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Number of WS vectors for phonons 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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Results may improve by using use_ws == .TRUE.
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 53Mb
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VmPeak = 3741Mb
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===================================================================
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Number of k-points inside fsthick * 1.2 in the full BZ: 63
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Size of k point mesh for interpolation: 10
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Max number of k points per pool: 4
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Fermi energy coarse grid = 6.255484 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 6.863669 eV
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===================================================================
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ibndmin = 5 ebndmin = 6.964 eV
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ibndmax = 6 ebndmax = 7.207 eV
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Number of ep-matrix elements per pool : 48 ~= 0.38 Kb (@ 8 bytes/ DP)
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File ./Fepmatkqcb1/si.epmatkqcb1_0 deleted, as requested
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File ./Fsparsecb/sparsecb_0 deleted, as requested
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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Number selected, total 5 14
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Number selected, total 10 27
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Number selected, total 15 131
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Number selected, total 20 157
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Number selected, total 25 585
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Number selected, total 30 703
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Number selected, total 35 728
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Number selected, total 40 792
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Number selected, total 45 816
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Number selected, total 50 870
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Number selected, total 55 884
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Number selected, total 60 898
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Number selected, total 65 948
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Number selected, total 70 961
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Number selected, total 75 1003
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Number selected, total 80 1040
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Number selected, total 85 1082
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Number selected, total 90 1107
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Number selected, total 95 1196
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Number selected, total 100 1253
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Number selected, total 105 1611
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We only need to compute 106 q-points
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Valence band maximum = 3.799268 eV
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Conduction band minimum = 6.963667 eV
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Temperature 300.000 K
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Mobility CB Fermi level = 6.532630 eV
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===================================================================
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Scattering rate for IBTE
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===================================================================
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Restart and restart_step inputs deactivated (restart point at every q-points).
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No intermediate mobility will be shown.
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Fermi Surface thickness = 0.400000 eV
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This is computed with respect to the fine Fermi level 6.863669 eV
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Only states between 6.463669 eV and 7.263669 eV will be included
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Save matrix elements larger than threshold: 0.837244941701E-23
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Progression iq (fine) = 5/ 106
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Adaptative smearing el-ph = Min: 7.602535 meV
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Max: 346.323084 meV
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Progression iq (fine) = 10/ 106
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Adaptative smearing el-ph = Min: 6.500882 meV
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Max: 132.547734 meV
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Progression iq (fine) = 15/ 106
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Adaptative smearing el-ph = Min: 48.340907 meV
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Max: 214.770813 meV
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Progression iq (fine) = 20/ 106
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Adaptative smearing el-ph = Min: 42.084856 meV
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Max: 283.841660 meV
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Progression iq (fine) = 25/ 106
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Adaptative smearing el-ph = Min: 43.314251 meV
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Max: 220.411740 meV
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Progression iq (fine) = 30/ 106
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Adaptative smearing el-ph = Min: 46.476014 meV
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Max: 215.881467 meV
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Progression iq (fine) = 35/ 106
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Adaptative smearing el-ph = Min: 6.615597 meV
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Max: 215.881467 meV
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Progression iq (fine) = 40/ 106
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Adaptative smearing el-ph = Min: 65.168813 meV
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Max: 346.103629 meV
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Progression iq (fine) = 45/ 106
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Adaptative smearing el-ph = Min: 6.296585 meV
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Max: 353.697039 meV
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Progression iq (fine) = 50/ 106
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Adaptative smearing el-ph = Min: 6.296585 meV
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Max: 353.925901 meV
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Progression iq (fine) = 55/ 106
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Adaptative smearing el-ph = Min: 41.972501 meV
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Max: 353.925901 meV
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Progression iq (fine) = 60/ 106
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Adaptative smearing el-ph = Min: 41.088441 meV
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Max: 353.222448 meV
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Progression iq (fine) = 65/ 106
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Adaptative smearing el-ph = Min: 43.862726 meV
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Max: 352.477625 meV
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Progression iq (fine) = 70/ 106
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Adaptative smearing el-ph = Min: 42.660639 meV
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Max: 353.017625 meV
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Progression iq (fine) = 75/ 106
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Adaptative smearing el-ph = Min: 42.660639 meV
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Max: 285.169664 meV
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Progression iq (fine) = 80/ 106
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Adaptative smearing el-ph = Min: 7.661013 meV
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Max: 284.181253 meV
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Progression iq (fine) = 85/ 106
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Adaptative smearing el-ph = Min: 43.282922 meV
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Max: 219.461565 meV
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Progression iq (fine) = 90/ 106
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Adaptative smearing el-ph = Min: 47.688358 meV
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Max: 353.841908 meV
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Progression iq (fine) = 95/ 106
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Adaptative smearing el-ph = Min: 48.890970 meV
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Max: 213.355032 meV
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Progression iq (fine) = 100/ 106
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Adaptative smearing el-ph = Min: 47.034924 meV
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Max: 215.392546 meV
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Progression iq (fine) = 105/ 106
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Adaptative smearing el-ph = Min: 40.048119 meV
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Max: 284.291164 meV
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300.000 6.5326 0.100001E+14
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epmatkqread automatically changed to .TRUE. as all scattering have been computed.
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===================================================================
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Memory usage: VmHWM = 63Mb
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VmPeak = 3879Mb
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===================================================================
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Number of elements per core 55
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Symmetry mapping finished
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=============================================================================================
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BTE in the self-energy relaxation time approximation (SERTA)
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=============================================================================================
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.00000E+00 0.222651E+04 -0.686726E-18 0.000000E+00
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0.00000E+00 -0.686726E-18 0.222651E+04 0.000000E+00
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-0.10340E-24 0.000000E+00 0.000000E+00 0.222651E+04
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation
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=============================================================================================
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Iteration number: 1
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 -0.10340E-24 0.215712E+04 0.000000E+00 0.000000E+00
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0.00000E+00 0.686726E-18 0.215712E+04 0.000000E+00
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0.10340E-24 0.000000E+00 0.000000E+00 0.215712E+04
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0.215712E+04 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 -0.10340E-24 0.215928E+04 0.686726E-18 -0.137345E-17
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0.00000E+00 0.000000E+00 0.215928E+04 0.000000E+00
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0.10340E-24 -0.137345E-17 0.206018E-17 0.215928E+04
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0.216319E+01 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.00000E+00 0.215921E+04 0.000000E+00 0.137345E-17
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0.00000E+00 -0.686726E-18 0.215921E+04 0.000000E+00
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0.00000E+00 0.137345E-17 0.000000E+00 0.215921E+04
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0.674508E-01 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 -0.10340E-24 0.215922E+04 0.000000E+00 -0.137345E-17
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0.00000E+00 0.000000E+00 0.215922E+04 0.000000E+00
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0.10340E-24 -0.137345E-17 0.000000E+00 0.215922E+04
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0.210445E-02 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.10340E-24 0.215922E+04 0.000000E+00 -0.137345E-17
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0.00000E+00 -0.686726E-18 0.215922E+04 0.000000E+00
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0.00000E+00 -0.137345E-17 0.000000E+00 0.215922E+04
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0.657410E-04 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.10340E-24 0.215922E+04 0.000000E+00 0.000000E+00
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0.00000E+00 0.686726E-18 0.215922E+04 0.000000E+00
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0.10340E-24 0.000000E+00 0.000000E+00 0.215922E+04
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0.205914E-05 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 -0.10340E-24 0.215922E+04 -0.686726E-18 0.000000E+00
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0.00000E+00 0.000000E+00 0.215922E+04 0.000000E+00
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0.10340E-24 0.000000E+00 0.000000E+00 0.215922E+04
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0.648597E-07 Max error
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Printing the state-resolved mobility to mobility_nk.fmt file
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=============================================================================================
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BTE in the SERTA with B-field
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=============================================================================================
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Number of contributing elements for the master core 2640
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.00000E+00 0.222654E+04 -0.727903E-07 0.686732E-18
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-0.22618E-25 0.727903E-07 0.222654E+04 -0.922797E-18
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-0.10340E-24 0.686732E-18 -0.987178E-18 0.222654E+04
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0.673188E+02 Max error
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation with B-field
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=============================================================================================
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Iteration number: 1
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.26804E-27 0.215714E+04 -0.669113E-07 -0.686732E-18
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-0.12397E-25 0.669113E-07 0.215714E+04 0.214604E-19
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-0.51699E-25 -0.137346E-17 -0.858415E-18 0.215714E+04
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0.693953E+02 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 0.51325E-25 0.215930E+04 -0.581161E-07 0.000000E+00
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0.12551E-25 0.581161E-07 0.215930E+04 0.214604E-19
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0.19599E-25 0.343366E-17 -0.858415E-19 0.215930E+04
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0.216321E+01 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 6.5326 0.10000E+14 -0.10356E-24 0.215924E+04 -0.593827E-07 -0.343366E-17
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0.65598E-26 0.593827E-07 0.215924E+04 0.858415E-18
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0.43836E-25 -0.686732E-18 -0.858415E-19 0.215924E+04
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0.674514E-01 Max error
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Iteration number: 4
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 0.51553E-25 0.215924E+04 -0.592551E-07 0.000000E+00
|
|
0.64461E-26 0.592551E-07 0.215924E+04 0.343366E-18
|
|
-0.15510E-24 -0.343366E-17 0.120178E-17 0.215924E+04
|
|
|
|
0.210447E-02 Max error
|
|
|
|
Iteration number: 5
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 0.10332E-24 0.215924E+04 -0.592664E-07 0.137346E-17
|
|
0.25898E-25 0.592664E-07 0.215924E+04 -0.236064E-18
|
|
0.15510E-24 0.000000E+00 -0.429208E-18 0.215924E+04
|
|
|
|
0.657417E-04 Max error
|
|
|
|
Iteration number: 6
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 -0.16245E-28 0.215924E+04 -0.592654E-07 0.412039E-17
|
|
0.11371E-27 0.592654E-07 0.215924E+04 -0.879876E-18
|
|
-0.10678E-24 0.686732E-18 -0.171683E-18 0.215924E+04
|
|
|
|
0.205916E-05 Max error
|
|
|
|
Iteration number: 7
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 0.11371E-26 0.215924E+04 -0.592655E-07 0.000000E+00
|
|
0.13802E-25 0.592655E-07 0.215924E+04 0.300445E-18
|
|
-0.27551E-25 0.686732E-18 -0.343366E-18 0.215924E+04
|
|
|
|
0.648588E-07 Max error
|
|
|
|
Iteration number: 8
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 0.52641E-25 0.215924E+04 -0.592655E-07 0.686732E-18
|
|
-0.24907E-25 0.592655E-07 0.215924E+04 0.343366E-18
|
|
-0.61478E-25 -0.686732E-18 0.103010E-17 0.215924E+04
|
|
|
|
0.206683E-08 Max error
|
|
|
|
Iteration number: 9
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 -0.12833E-26 0.215924E+04 -0.592655E-07 0.686732E-18
|
|
0.54389E-26 0.592655E-07 0.215924E+04 0.493589E-18
|
|
0.15100E-24 0.343366E-17 0.429208E-18 0.215924E+04
|
|
|
|
0.673026E-10 Max error
|
|
|
|
Iteration number: 10
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 6.5326 0.10000E+14 0.52219E-25 0.215924E+04 -0.592655E-07 -0.686732E-18
|
|
-0.59425E-26 0.592655E-07 0.215924E+04 -0.836955E-18
|
|
0.12996E-26 -0.206020E-17 0.000000E+00 0.215924E+04
|
|
|
|
0.181899E-11 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]
|
|
0.35673E+00 -0.11003E-21 0.00000E+00 | 0.35673E+00 -0.11662E-10 0.11003E-21
|
|
-0.11003E-21 0.35673E+00 0.00000E+00 | 0.11662E-10 0.35673E+00 -0.14785E-21
|
|
0.00000E+00 0.00000E+00 0.35673E+00 | 0.11003E-21 -0.15816E-21 0.35673E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.22265E+04 -0.68673E-18 0.00000E+00 | 0.26775E-24 -0.86810E-03 0.81900E-14
|
|
-0.68673E-18 0.22265E+04 0.00000E+00 | 0.86810E-03 -0.26775E-24 -0.11005E-13
|
|
0.00000E+00 0.00000E+00 0.22265E+04 | 0.81900E-14 -0.11773E-13 0.00000E+00
|
|
Hall factor
|
|
0.116997E-38 -0.389889E-06 0.367836E-17
|
|
0.389889E-06 0.116996E-38 -0.494280E-17
|
|
0.367836E-17 -0.528765E-17 0.000000E+00
|
|
|
|
=============================================================================================
|
|
BTE
|
|
=============================================================================================
|
|
|
|
Temperature: 300.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
|
|
0.34595E+00 -0.11003E-21 0.00000E+00 | 0.34595E+00 -0.94954E-11 -0.11003E-21
|
|
0.00000E+00 0.34595E+00 0.00000E+00 | 0.94954E-11 0.34595E+00 -0.13409E-21
|
|
0.00000E+00 0.00000E+00 0.34595E+00 | -0.33008E-21 0.00000E+00 0.34595E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.21592E+04 -0.68673E-18 0.00000E+00 | 0.24629E-04 -0.72883E-03 -0.84453E-14
|
|
0.00000E+00 0.21592E+04 0.00000E+00 | 0.72883E-03 0.24629E-04 -0.10293E-13
|
|
0.00000E+00 0.00000E+00 0.21592E+04 | -0.25336E-13 0.00000E+00 0.24646E-04
|
|
Hall factor
|
|
0.114062E-07 -0.337542E-06 -0.391122E-17
|
|
0.337542E-06 0.114062E-07 -0.476680E-17
|
|
-0.117337E-16 -0.373182E-38 0.114140E-07
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.69s CPU 0.99s WALL ( 1 calls)
|
|
ep-interp : 0.35s CPU 0.64s WALL ( 106 calls)
|
|
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 106 calls)
|
|
HamW2B : 0.03s CPU 0.04s WALL ( 867 calls)
|
|
ephW2Bp : 0.25s CPU 0.43s WALL ( 106 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
print_ibte : 0.05s CPU 0.15s WALL ( 106 calls)
|
|
vmewan2bloch : 0.02s CPU 0.02s WALL ( 184 calls)
|
|
vmewan2bloch : 0.02s CPU 0.02s WALL ( 184 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.70s CPU 1.00s 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 [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)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|