mirror of https://gitlab.com/QEF/q-e.git
665 lines
40 KiB
Plaintext
665 lines
40 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 13:43:33
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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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34961 MiB available memory on the printing compute node when the environment starts
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Reading input from epw2.in
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WARNING: The specified dis_win_min is ignored.
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You should instead use bands_skipped = 'exclude_bands = ...'
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to control the lower bound of band manifold.
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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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s frac. trans.
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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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cryst. coord.
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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 gan.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 24
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Symmetries of crystal: 12
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 14
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Computes the analytic long-range interaction for polar materials [lpolar]
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Construct the Wigner-Seitz cell using Wannier centers and atomic positions
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Number of WS vectors for electrons 35
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Number of WS vectors for phonons 25
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Number of WS vectors for electron-phonon 29
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Maximum number of cores for efficient parallelization 116
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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 = 52Mb
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VmPeak = 3742Mb
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===================================================================
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Using uniform q-mesh: 20 20 20
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Size of q point mesh for interpolation: 8000
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Using uniform MP k-mesh: 20 20 20
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Size of k point mesh for interpolation: 1760
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Max number of k points per pool: 440
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Fermi energy coarse grid = 11.381868 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 11.481872 eV
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===================================================================
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Skipping the first 12 bands:
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The Fermi level will be determined with 12.00000 electrons
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ibndmin = 4 ebndmin = 11.082 eV
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ibndmax = 6 ebndmax = 11.382 eV
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Number of ep-matrix elements per pool : 23760 ~= 185.62 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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Number selected, total 50 50
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Number selected, total 100 331
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Number selected, total 150 381
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Number selected, total 200 431
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Number selected, total 250 717
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Number selected, total 300 767
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Number selected, total 350 817
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Number selected, total 400 1123
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Number selected, total 450 1173
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Number selected, total 500 1516
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Number selected, total 550 1570
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Number selected, total 600 6423
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Number selected, total 650 6805
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Number selected, total 700 6855
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Number selected, total 750 7180
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Number selected, total 800 7230
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Number selected, total 850 7280
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Number selected, total 900 7580
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Number selected, total 950 7630
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Number selected, total 1000 7680
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Number selected, total 1050 7966
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We only need to compute 1084 q-points
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Valence band maximum = 11.381868 eV
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Conduction band minimum = 13.076041 eV
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Temperature 200.000 K
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Mobility VB Fermi level = 11.646447 eV
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Temperature 300.000 K
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Mobility VB Fermi level = 11.791260 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 11.481872 eV
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Only states between 11.081872 eV and 11.881872 eV will be included
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Save matrix elements larger than threshold: 0.173611111111E-24
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Progression iq (fine) = 50/ 1084
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 181.975314 meV
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Progression iq (fine) = 100/ 1084
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Adaptative smearing el-ph = Min: 23.207562 meV
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Max: 76.720028 meV
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Progression iq (fine) = 150/ 1084
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 181.222752 meV
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Progression iq (fine) = 200/ 1084
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Adaptative smearing el-ph = Min: 20.683347 meV
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Max: 181.367636 meV
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Progression iq (fine) = 250/ 1084
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Adaptative smearing el-ph = Min: 27.601976 meV
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Max: 96.807705 meV
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Progression iq (fine) = 300/ 1084
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Adaptative smearing el-ph = Min: 9.746012 meV
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Max: 137.246718 meV
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Progression iq (fine) = 350/ 1084
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Adaptative smearing el-ph = Min: 22.131568 meV
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Max: 184.514846 meV
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Progression iq (fine) = 400/ 1084
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Adaptative smearing el-ph = Min: 18.116625 meV
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Max: 155.648289 meV
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Progression iq (fine) = 450/ 1084
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Adaptative smearing el-ph = Min: 18.467850 meV
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Max: 120.629368 meV
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Progression iq (fine) = 500/ 1084
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Adaptative smearing el-ph = Min: 24.083875 meV
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Max: 184.592019 meV
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Progression iq (fine) = 550/ 1084
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Adaptative smearing el-ph = Min: 25.547914 meV
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Max: 71.426680 meV
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Progression iq (fine) = 600/ 1084
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Adaptative smearing el-ph = Min: 24.012303 meV
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Max: 77.954165 meV
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Progression iq (fine) = 650/ 1084
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Adaptative smearing el-ph = Min: 18.431859 meV
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Max: 128.353640 meV
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Progression iq (fine) = 700/ 1084
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Adaptative smearing el-ph = Min: 24.001860 meV
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Max: 71.836869 meV
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Progression iq (fine) = 750/ 1084
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Adaptative smearing el-ph = Min: 24.023862 meV
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Max: 184.847049 meV
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Progression iq (fine) = 800/ 1084
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Adaptative smearing el-ph = Min: 20.960056 meV
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Max: 106.829227 meV
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Progression iq (fine) = 850/ 1084
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Adaptative smearing el-ph = Min: 27.154170 meV
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Max: 63.647036 meV
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Progression iq (fine) = 900/ 1084
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Adaptative smearing el-ph = Min: 14.003718 meV
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Max: 184.699980 meV
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Progression iq (fine) = 950/ 1084
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Adaptative smearing el-ph = Min: 11.106926 meV
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Max: 180.645936 meV
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Progression iq (fine) = 1000/ 1084
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Adaptative smearing el-ph = Min: 28.596952 meV
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Max: 64.449919 meV
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Progression iq (fine) = 1050/ 1084
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Adaptative smearing el-ph = Min: 4.433755 meV
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Max: 182.245586 meV
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200.000 11.6464 0.100000E+14
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300.000 11.7913 0.999997E+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 = 71Mb
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VmPeak = 3870Mb
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===================================================================
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Number of elements per core 28372
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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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200.000 11.6464 0.10000E+14 0.21804E-25 0.675840E+02 -0.387803E-18 -0.195416E-19
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0.00000E+00 -0.969507E-18 0.675840E+02 0.000000E+00
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0.25337E-07 -0.151485E-21 0.000000E+00 0.121832E+03
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300.000 11.7913 0.10000E+14 -0.57919E-24 0.475074E+02 0.651511E-17 0.123128E-17
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0.00000E+00 -0.102380E-16 0.475074E+02 0.000000E+00
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0.26057E-07 0.155122E-17 0.000000E+00 0.551273E+02
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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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200.000 11.6464 0.10000E+14 -0.24234E-26 0.912201E+02 -0.135731E-17 0.384773E-19
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0.00000E+00 -0.193901E-18 0.912201E+02 0.000000E+00
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0.47218E-07 0.387803E-19 0.000000E+00 0.124248E+03
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300.000 11.7913 0.10000E+14 0.33927E-25 0.630399E+02 0.308382E-15 0.188085E-17
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0.00000E+00 -0.331340E-15 0.630399E+02 0.000000E+00
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0.68247E-07 0.309274E-17 0.000000E+00 0.601310E+02
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0.124248E+03 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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200.000 11.6464 0.10000E+14 0.31024E-24 0.997057E+02 -0.511900E-17 0.135670E-17
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0.00000E+00 -0.263706E-17 0.997057E+02 0.000000E+00
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0.84550E-07 0.186448E-17 0.000000E+00 0.126113E+03
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300.000 11.7913 0.10000E+14 -0.45883E-24 0.685104E+02 -0.325755E-15 -0.252073E-17
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0.00000E+00 -0.148917E-16 0.685104E+02 0.000000E+00
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0.12841E-06 -0.187115E-17 0.000000E+00 0.615979E+02
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0.547056E+01 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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200.000 11.6464 0.10000E+14 -0.30050E-24 0.102740E+03 0.744581E-17 0.543530E-18
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0.00000E+00 -0.124873E-16 0.102740E+03 0.000000E+00
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0.12575E-06 0.123870E-17 0.000000E+00 0.126387E+03
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300.000 11.7913 0.10000E+14 0.12925E-24 0.704402E+02 -0.558438E-17 0.148723E-16
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0.00000E+00 0.310243E-17 0.704402E+02 0.000000E+00
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0.19532E-06 -0.494450E-17 0.000000E+00 0.618952E+02
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0.192979E+01 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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200.000 11.6464 0.10000E+14 -0.31489E-24 0.103827E+03 -0.775606E-17 -0.186085E-17
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0.00000E+00 0.372291E-17 0.103827E+03 0.000000E+00
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0.16755E-06 -0.301456E-19 0.000000E+00 0.126453E+03
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300.000 11.7913 0.10000E+14 -0.49114E-24 0.711225E+02 -0.304038E-16 -0.620486E-18
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0.00000E+00 0.130302E-16 0.711225E+02 0.000000E+00
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0.26479E-06 -0.319560E-15 0.000000E+00 0.619673E+02
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0.682256E+00 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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200.000 11.6464 0.10000E+14 -0.79063E-25 0.104216E+03 -0.403315E-17 -0.620484E-18
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0.00000E+00 -0.930727E-18 0.104216E+03 0.000000E+00
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0.20866E-06 0.587688E-18 0.000000E+00 0.126466E+03
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300.000 11.7913 0.10000E+14 -0.38451E-24 0.713637E+02 -0.558438E-17 -0.990839E-17
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0.00000E+00 -0.334442E-15 0.713637E+02 0.000000E+00
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0.33513E-06 0.290853E-19 0.000000E+00 0.619841E+02
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0.241201E+00 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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200.000 11.6464 0.10000E+14 0.20690E-24 0.104355E+03 -0.139609E-17 0.124097E-17
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0.00000E+00 -0.496388E-17 0.104355E+03 0.000000E+00
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0.24855E-06 -0.729706E-18 0.000000E+00 0.126469E+03
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300.000 11.7913 0.10000E+14 0.49114E-24 0.714490E+02 -0.930730E-17 0.601096E-18
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0.00000E+00 -0.179941E-16 0.714490E+02 0.000000E+00
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0.40545E-06 0.735858E-17 0.000000E+00 0.619882E+02
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0.853044E-01 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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200.000 11.6464 0.10000E+14 0.81789E-26 0.104405E+03 0.124097E-17 0.232682E-18
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0.00000E+00 -0.131853E-17 0.104405E+03 0.000000E+00
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0.28705E-06 -0.435142E-19 0.000000E+00 0.126469E+03
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300.000 11.7913 0.10000E+14 0.43944E-24 0.714791E+02 0.303418E-15 0.148529E-16
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0.00000E+00 -0.643444E-15 0.714791E+02 0.000000E+00
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0.47540E-06 0.727133E-17 0.000000E+00 0.619891E+02
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0.301691E-01 Max error
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Iteration number: 8
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|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.00000E+00 0.104423E+03 0.108585E-17 -0.620484E-18
|
|
0.00000E+00 -0.527412E-17 0.104423E+03 0.000000E+00
|
|
0.32406E-06 -0.702855E-18 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.29081E-25 0.714898E+02 0.310243E-17 -0.130108E-16
|
|
0.00000E+00 -0.179941E-16 0.714898E+02 0.000000E+00
|
|
0.54471E-06 0.795968E-17 0.000000E+00 0.619894E+02
|
|
|
|
0.106706E-01 Max error
|
|
Iteration number: 9
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.10976E-24 0.104429E+03 0.108585E-17 -0.124036E-17
|
|
0.00000E+00 -0.775606E-17 0.104429E+03 0.000000E+00
|
|
0.35961E-06 -0.824838E-19 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.12343E-23 0.714936E+02 -0.303418E-15 -0.142906E-16
|
|
0.00000E+00 -0.279219E-16 0.714936E+02 0.000000E+00
|
|
0.61330E-06 -0.197780E-17 0.000000E+00 0.619894E+02
|
|
|
|
0.377411E-02 Max error
|
|
Iteration number: 10
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 -0.49477E-26 0.104432E+03 -0.139609E-17 0.620484E-18
|
|
0.00000E+00 -0.131853E-17 0.104432E+03 0.000000E+00
|
|
0.39368E-06 -0.719556E-20 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.51053E-24 0.714949E+02 0.130302E-16 -0.148529E-16
|
|
0.00000E+00 -0.344370E-15 0.714949E+02 0.000000E+00
|
|
0.68108E-06 -0.969510E-19 0.000000E+00 0.619895E+02
|
|
|
|
0.133490E-02 Max error
|
|
Iteration number: 11
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 -0.17822E-25 0.104432E+03 0.232682E-17 0.619879E-18
|
|
0.00000E+00 -0.620484E-17 0.104432E+03 0.000000E+00
|
|
0.42633E-06 0.729024E-20 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.64623E-26 0.714954E+02 0.117892E-16 0.186146E-17
|
|
0.00000E+00 -0.353057E-15 0.714954E+02 0.000000E+00
|
|
0.74803E-06 0.156091E-16 0.000000E+00 0.619895E+02
|
|
|
|
0.472152E-03 Max error
|
|
Iteration number: 12
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.32312E-26 0.104433E+03 -0.496388E-17 -0.162817E-17
|
|
0.00000E+00 0.100829E-17 0.104433E+03 0.000000E+00
|
|
0.45758E-06 0.196816E-17 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.36835E-24 0.714956E+02 -0.415726E-16 -0.639877E-18
|
|
0.00000E+00 -0.558438E-17 0.714956E+02 0.000000E+00
|
|
0.81412E-06 0.151389E-16 0.000000E+00 0.619895E+02
|
|
|
|
0.167000E-03 Max error
|
|
Iteration number: 13
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 -0.29070E-24 0.104433E+03 0.341266E-17 0.387803E-18
|
|
0.00000E+00 -0.480875E-17 0.104433E+03 0.000000E+00
|
|
0.48750E-06 -0.186623E-17 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.53637E-24 0.714956E+02 -0.333201E-15 -0.639877E-18
|
|
0.00000E+00 -0.325755E-15 0.714956E+02 0.000000E+00
|
|
0.87936E-06 0.150662E-16 0.000000E+00 0.619895E+02
|
|
|
|
0.590681E-04 Max error
|
|
Iteration number: 14
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.22618E-25 0.104433E+03 -0.170633E-17 0.162877E-17
|
|
0.00000E+00 -0.372291E-17 0.104433E+03 0.000000E+00
|
|
0.51611E-06 -0.659265E-18 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.19710E-24 0.714956E+02 0.322032E-15 -0.149111E-16
|
|
0.00000E+00 -0.345611E-15 0.714956E+02 0.000000E+00
|
|
0.94374E-06 -0.139609E-17 0.000000E+00 0.619895E+02
|
|
|
|
0.208924E-04 Max error
|
|
Iteration number: 15
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.10173E-24 0.104433E+03 -0.387803E-17 -0.123976E-17
|
|
0.00000E+00 -0.604972E-17 0.104433E+03 0.000000E+00
|
|
0.54349E-06 -0.387992E-19 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.12278E-24 0.714956E+02 0.186146E-17 -0.184207E-17
|
|
0.00000E+00 -0.331960E-15 0.714956E+02 0.000000E+00
|
|
0.10073E-05 0.186146E-17 0.000000E+00 0.619895E+02
|
|
|
|
0.153751E-04 Max error
|
|
Iteration number: 16
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.10658E-24 0.104433E+03 0.395559E-17 0.620484E-18
|
|
0.00000E+00 -0.527412E-17 0.104433E+03 0.000000E+00
|
|
0.56966E-06 0.190995E-17 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.17125E-24 0.714956E+02 0.868681E-17 -0.639877E-18
|
|
0.00000E+00 -0.664541E-15 0.714956E+02 0.000000E+00
|
|
0.10699E-05 -0.116826E-17 0.000000E+00 0.619895E+02
|
|
|
|
0.143254E-04 Max error
|
|
Iteration number: 17
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.30843E-24 0.104433E+03 -0.635997E-17 -0.124097E-17
|
|
0.00000E+00 -0.620484E-17 0.104433E+03 0.000000E+00
|
|
0.59469E-06 0.542933E-18 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 0.48468E-25 0.714956E+02 -0.313346E-15 0.000000E+00
|
|
0.00000E+00 -0.279219E-16 0.714956E+02 0.000000E+00
|
|
0.11318E-05 0.145427E-18 0.000000E+00 0.619895E+02
|
|
|
|
0.133046E-04 Max error
|
|
Iteration number: 18
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.30530E-24 0.104433E+03 -0.310242E-18 -0.147365E-17
|
|
0.00000E+00 -0.356779E-17 0.104433E+03 0.000000E+00
|
|
0.61861E-06 0.119250E-17 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.64623E-26 0.714956E+02 0.142712E-16 -0.486694E-17
|
|
0.00000E+00 -0.662059E-15 0.714956E+02 0.000000E+00
|
|
0.11928E-05 -0.317452E-15 0.000000E+00 0.619895E+02
|
|
|
|
0.124526E-04 Max error
|
|
Iteration number: 19
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.31489E-24 0.104433E+03 -0.387803E-17 0.619879E-18
|
|
0.00000E+00 -0.341266E-17 0.104433E+03 0.000000E+00
|
|
0.64148E-06 -0.579279E-18 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.17771E-24 0.714956E+02 -0.682535E-17 -0.105871E-16
|
|
0.00000E+00 -0.323273E-15 0.714956E+02 0.000000E+00
|
|
0.12529E-05 0.148165E-16 0.000000E+00 0.619895E+02
|
|
|
|
0.116251E-04 Max error
|
|
Iteration number: 20
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
200.000 11.6464 0.10000E+14 0.30681E-24 0.104433E+03 -0.155121E-17 0.775606E-19
|
|
0.00000E+00 0.124097E-17 0.104433E+03 0.000000E+00
|
|
0.66332E-06 0.618067E-18 0.000000E+00 0.126469E+03
|
|
300.000 11.7913 0.10000E+14 -0.38774E-24 0.714956E+02 -0.217170E-16 0.601096E-18
|
|
0.00000E+00 -0.315828E-15 0.714956E+02 0.000000E+00
|
|
0.13123E-05 0.628000E-17 0.000000E+00 0.619895E+02
|
|
|
|
0.109286E-04 Max error
|
|
Iteration number: 21
|
|
=============================================================================================
|
|
The iteration reached the maximum but did not converge.
|
|
=============================================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 70.02s CPU 73.00s WALL ( 1 calls)
|
|
ep-interp : 68.18s CPU 71.15s WALL ( 1084 calls)
|
|
|
|
DynW2B : 0.60s CPU 0.66s WALL ( 1084 calls)
|
|
HamW2B : 29.22s CPU 29.78s WALL ( 477620 calls)
|
|
ephW2Bp : 9.54s CPU 11.29s WALL ( 1084 calls)
|
|
ephW2B : 4.43s CPU 4.47s WALL ( 4660 calls)
|
|
print_ibte : 2.78s CPU 3.11s WALL ( 1084 calls)
|
|
vmewan2bloch : 1.69s CPU 1.72s WALL ( 10404 calls)
|
|
vmewan2bloch : 1.69s CPU 1.72s WALL ( 10404 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 1m10.02s CPU 1m13.01s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
|
|
% Since you used the [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 [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.
|
|
===============================================================================
|
|
|