mirror of https://gitlab.com/QEF/q-e.git
372 lines
18 KiB
Plaintext
372 lines
18 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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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.2.0 starts on 9Jul2020 at 18:51:22
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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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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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Fft bands division: nmany = 1
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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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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 16
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 93
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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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Reading interatomic force constants
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IFC last -0.0032824
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Norm of the difference between old and new effective charges: 0.0000000
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Norm of the difference between old and new force-constants: 0.0000253
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Imposed crystal ASR
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Finished reading ifcs
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 66Mb
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VmPeak = 387Mb
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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 k-mesh file: ./kpt.txt
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Size of k point mesh for interpolation: 210
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Max number of k points per pool: 54
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Fermi energy coarse grid = 6.302835 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 6.868908 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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Applying a scissor shift of 0.70000 eV to the CB 9
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ibndmin = 3 ebndmin = 0.363
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ibndmax = 12 ebndmax = 0.636
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Number of ep-matrix elements per pool : 16200 ~= 126.56 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 1000 1000
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We only need to compute 1728 q-points
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Valence band maximum = 6.302835 eV
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Conduction band minimum = 7.610951 eV
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Temperature 300.000 K
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Mobility VB Fermi level = 6.841093 eV
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Mobility CB Fermi level = 7.107122 eV
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Temperature 350.000 K
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Mobility VB Fermi level = 6.935690 eV
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Mobility CB Fermi level = 7.022713 eV
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Temperature 400.000 K
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Mobility VB Fermi level = 7.030720 eV
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Mobility CB Fermi level = 6.938079 eV
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Temperature 450.000 K
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Mobility VB Fermi level = 7.126111 eV
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Mobility CB Fermi level = 6.853218 eV
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Temperature 500.000 K
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Mobility VB Fermi level = 7.221809 eV
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Mobility CB Fermi level = 6.768137 eV
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===================================================================
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Scattering rate
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===================================================================
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Fermi Surface thickness = 2.000000 eV
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This is computed with respect to the fine Fermi level 6.868908 eV
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Only states between 4.868908 eV and 8.868908 eV will be included
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Progression iq (fine) = 1000/ 1728
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Creation of a restart point
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===================================================================
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Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
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===================================================================
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300.000 6.8411 0.100000E+14 0.177497E+03 x-axis
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0.234741E+03 y-axis
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0.249047E+03 z-axis
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0.220428E+03 avg
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350.000 6.9357 0.999997E+13 0.128654E+03 x-axis
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0.169033E+03 y-axis
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0.179158E+03 z-axis
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0.158949E+03 avg
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400.000 7.0307 0.100000E+14 0.975866E+02 x-axis
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0.127701E+03 y-axis
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0.135196E+03 z-axis
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0.120161E+03 avg
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450.000 7.1261 0.100000E+14 0.766835E+02 x-axis
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0.100000E+03 y-axis
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0.106154E+03 z-axis
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0.942792E+02 avg
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500.000 7.2218 0.100000E+14 0.619532E+02 x-axis
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0.804714E+02 y-axis
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0.861129E+02 z-axis
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0.761792E+02 avg
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===================================================================
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Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
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===================================================================
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300.000 7.1071 0.999993E+13 0.286506E+04 x-axis
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0.710706E+04 y-axis
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0.937790E+04 z-axis
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0.645001E+04 avg
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350.000 7.0227 0.100000E+14 0.212170E+04 x-axis
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0.493524E+04 y-axis
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0.647249E+04 z-axis
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0.450981E+04 avg
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400.000 6.9381 0.999995E+13 0.161191E+04 x-axis
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0.358361E+04 y-axis
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0.467551E+04 z-axis
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0.329034E+04 avg
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450.000 6.8532 0.100000E+14 0.125256E+04 x-axis
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0.269456E+04 y-axis
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0.350011E+04 z-axis
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0.248241E+04 avg
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500.000 6.7681 0.100000E+14 0.992866E+03 x-axis
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0.208378E+04 y-axis
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0.269660E+04 z-axis
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0.192442E+04 avg
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Note: Mobility are sorted by ascending values and might not correspond
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to the expected (x,y,z) axis.
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Total time so far
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SCAT : 3.36s CPU 3.39s WALL ( 1000 calls)
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MOB : 0.00s CPU 0.01s WALL ( 1 calls)
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Temperature 300.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Temperature 350.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Temperature 400.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Temperature 450.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Temperature 500.000 K
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Average over degenerate eigenstates is performed
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Average over degenerate eigenstates in CB is performed
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Writing scattering rate to file
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Creation of the final restart point
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===================================================================
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Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
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===================================================================
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300.000 6.8411 0.100000E+14 0.160049E+03 x-axis
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0.219417E+03 y-axis
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0.220730E+03 z-axis
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0.200065E+03 avg
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350.000 6.9357 0.999997E+13 0.115336E+03 x-axis
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0.156104E+03 y-axis
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0.158109E+03 z-axis
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0.143183E+03 avg
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400.000 7.0307 0.100000E+14 0.870442E+02 x-axis
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0.116320E+03 y-axis
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0.119365E+03 z-axis
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0.107576E+03 avg
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450.000 7.1261 0.100000E+14 0.680824E+02 x-axis
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0.899583E+02 y-axis
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0.938064E+02 z-axis
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0.839490E+02 avg
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500.000 7.2218 0.100000E+14 0.547627E+02 x-axis
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0.716795E+02 y-axis
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0.760406E+02 z-axis
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0.674943E+02 avg
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===================================================================
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Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
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===================================================================
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300.000 7.1071 0.999993E+13 0.207706E+04 x-axis
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0.355032E+04 y-axis
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0.355278E+04 z-axis
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0.306005E+04 avg
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350.000 7.0227 0.100000E+14 0.153034E+04 x-axis
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0.261547E+04 y-axis
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0.261856E+04 z-axis
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0.225479E+04 avg
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400.000 6.9381 0.999995E+13 0.115751E+04 x-axis
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0.197797E+04 y-axis
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0.198145E+04 z-axis
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0.170564E+04 avg
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450.000 6.8532 0.100000E+14 0.896103E+03 x-axis
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0.153098E+04 y-axis
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0.153467E+04 z-axis
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0.132059E+04 avg
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500.000 6.7681 0.100000E+14 0.708079E+03 x-axis
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0.120948E+04 y-axis
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0.121324E+04 z-axis
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0.104360E+04 avg
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Note: Mobility are sorted by ascending values and might not correspond
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to the expected (x,y,z) axis.
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Total time so far
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SCAT : 5.74s CPU 5.84s WALL ( 1729 calls)
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MOB : 0.00s CPU 0.01s WALL ( 2 calls)
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===================================================================
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Memory usage: VmHWM = 80Mb
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VmPeak = 419Mb
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===================================================================
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Unfolding on the coarse grid
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elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
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INITIALIZATION:
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Electron-Phonon interpolation
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ephwann : 23.34s CPU 27.71s WALL ( 1 calls)
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ep-interp : 22.31s CPU 26.58s WALL ( 1728 calls)
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DynW2B : 0.05s CPU 0.05s WALL ( 1728 calls)
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HamW2B : 4.98s CPU 5.19s WALL ( 99088 calls)
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ephW2Bp : 6.57s CPU 10.41s WALL ( 1728 calls)
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ephW2B : 2.38s CPU 2.44s WALL ( 22728 calls)
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Total program execution
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EPW : 23.35s CPU 27.72s WALL
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Please consider citing:
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S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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In addition, since you have used the following functionalities, please cite:
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scattering :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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