mirror of https://gitlab.com/QEF/q-e.git
389 lines
21 KiB
Plaintext
389 lines
21 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: 8
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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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35215 MiB available memory on the printing compute node when the environment starts
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Reading input from epw8.in
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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 = 3747Mb
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===================================================================
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Using uniform q-mesh: 12 12 12
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Size of q point mesh for interpolation: 1728
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Using uniform MP k-mesh: 12 12 12
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Size of k point mesh for interpolation: 144
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Max number of k points per pool: 36
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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 = 6.355486 eV
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===================================================================
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ibndmin = 2 ebndmin = 6.103 eV
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ibndmax = 4 ebndmax = 6.255 eV
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Number of ep-matrix elements per pool : 972 ~= 7.59 Kb (@ 8 bytes/ DP)
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File ./Fepmatkq1/si.epmatkq1_0 deleted, as requested
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File ./Fsparse/sparse_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 13
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Number selected, total 10 133
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Number selected, total 15 147
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Number selected, total 20 158
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Number selected, total 25 277
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Number selected, total 30 302
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Number selected, total 35 1586
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Number selected, total 40 1705
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Number selected, total 45 1726
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We only need to compute 47 q-points
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Valence band maximum = 6.255484 eV
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Conduction band minimum = 6.963667 eV
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Temperature 100.000 K
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Mobility VB Fermi level = 6.393157 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 6.355486 eV
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Only states between 5.955486 eV and 6.755486 eV will be included
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Save matrix elements larger than threshold: 0.372108862978E-23
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Progression iq (fine) = 5/ 47
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 310.733910 meV
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Progression iq (fine) = 10/ 47
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Adaptative smearing el-ph = Min: 34.675863 meV
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Max: 310.555115 meV
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Progression iq (fine) = 15/ 47
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Adaptative smearing el-ph = Min: 48.091097 meV
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Max: 313.422112 meV
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Progression iq (fine) = 20/ 47
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Adaptative smearing el-ph = Min: 24.096410 meV
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Max: 220.310194 meV
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Progression iq (fine) = 25/ 47
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Adaptative smearing el-ph = Min: 27.525671 meV
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Max: 310.280140 meV
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Progression iq (fine) = 30/ 47
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Adaptative smearing el-ph = Min: 24.292940 meV
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Max: 220.107246 meV
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Progression iq (fine) = 35/ 47
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Adaptative smearing el-ph = Min: 35.094834 meV
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Max: 310.743418 meV
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Progression iq (fine) = 40/ 47
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Adaptative smearing el-ph = Min: 33.784566 meV
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Max: 306.180794 meV
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Progression iq (fine) = 45/ 47
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Adaptative smearing el-ph = Min: 24.278184 meV
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Max: 310.197384 meV
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100.000 6.3932 0.999994E+13
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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 = 3867Mb
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===================================================================
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Number of elements per core 51
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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 Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.33087E-23 0.830448E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.830448E+00 0.000000E+00
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-0.33087E-23 0.000000E+00 0.000000E+00 0.830448E+00
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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 Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.803324E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.803324E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.803324E+00
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0.803324E+00 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.33087E-23 0.805147E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805147E+00 0.000000E+00
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-0.33087E-23 0.000000E+00 0.000000E+00 0.805147E+00
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0.182290E-02 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.33087E-23 0.805625E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805625E+00 0.000000E+00
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-0.33087E-23 0.000000E+00 0.000000E+00 0.805625E+00
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0.478107E-03 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.33087E-23 0.805751E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805751E+00 0.000000E+00
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-0.33087E-23 0.000000E+00 0.000000E+00 0.805751E+00
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0.126179E-03 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.805785E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805785E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.805785E+00
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0.335446E-04 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.33087E-23 0.805794E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805794E+00 0.000000E+00
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-0.33087E-23 0.000000E+00 0.000000E+00 0.805794E+00
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0.899370E-05 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 -0.33087E-23 0.805796E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805796E+00 0.000000E+00
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0.33087E-23 0.000000E+00 0.000000E+00 0.805796E+00
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0.243472E-05 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.805797E+00 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.805797E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.805797E+00
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0.666267E-06 Max error
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Unfolding on the coarse grid
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elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
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INITIALIZATION:
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Electron-Phonon interpolation
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ephwann : 0.61s CPU 0.71s WALL ( 1 calls)
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ep-interp : 0.21s CPU 0.30s WALL ( 47 calls)
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DynW2B : 0.00s CPU 0.00s WALL ( 47 calls)
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HamW2B : 0.06s CPU 0.06s WALL ( 1746 calls)
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ephW2Bp : 0.10s CPU 0.17s WALL ( 47 calls)
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ephW2B : 0.00s CPU 0.00s WALL ( 21 calls)
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print_ibte : 0.02s CPU 0.04s WALL ( 47 calls)
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vmewan2bloch : 0.01s CPU 0.01s WALL ( 89 calls)
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vmewan2bloch : 0.01s CPU 0.01s WALL ( 89 calls)
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Total program execution
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EPW : 0.62s CPU 0.72s WALL
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% Copyright (C) 2016-2023 EPW-Collaboration
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===============================================================================
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Please consider citing the following papers.
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% Paper describing the method on which EPW relies
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F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
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% Papers describing the EPW software
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H. Lee et al., npj Comput. Mater. 9, 156 (2023)
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S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
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% Since you used the [scattering/iterative_bte] input, please consider also citing
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S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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% Since you used the [adapt_smearing] input, please consider also citing
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F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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For your convenience, this information is also reported in the
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functionality-dependent EPW.bib file.
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===============================================================================
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