mirror of https://gitlab.com/QEF/q-e.git
398 lines
20 KiB
Plaintext
398 lines
20 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 13:31:34
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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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35385 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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Generating evenly spaced 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 = 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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end of file reached, closing tag not found
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IFC last -0.0032796
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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: 0.0000254
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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 = 53Mb
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VmPeak = 3745Mb
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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 = 6.696053 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 = 4.935 eV
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ibndmax = 12 ebndmax = 8.649 eV
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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 6.696053 eV
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Only states between 4.696053 eV and 8.696053 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 0.148369E+03 x-axis
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0.196063E+03 y-axis
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0.207783E+03 z-axis
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0.184071E+03 avg
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350.000 6.9357 0.100000E+14 0.107924E+03 x-axis
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0.141331E+03 y-axis
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0.149746E+03 z-axis
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0.133001E+03 avg
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400.000 7.0307 0.999995E+13 0.821206E+02 x-axis
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0.106801E+03 y-axis
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0.113291E+03 z-axis
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0.100738E+03 avg
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450.000 7.1261 0.100000E+14 0.647107E+02 x-axis
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0.836514E+02 y-axis
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0.891797E+02 z-axis
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0.791806E+02 avg
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500.000 7.2218 0.100000E+14 0.524098E+02 x-axis
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0.673566E+02 y-axis
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0.724893E+02 z-axis
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0.640852E+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 0.195862E+04 x-axis
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0.492527E+04 y-axis
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0.659701E+04 z-axis
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0.449363E+04 avg
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350.000 7.0227 0.999999E+13 0.144928E+04 x-axis
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0.342433E+04 y-axis
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0.455339E+04 z-axis
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0.314233E+04 avg
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400.000 6.9381 0.999995E+13 0.110044E+04 x-axis
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0.248913E+04 y-axis
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0.328945E+04 z-axis
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0.229301E+04 avg
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450.000 6.8532 0.100000E+14 0.854806E+03 x-axis
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0.187334E+04 y-axis
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0.246273E+04 z-axis
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0.173029E+04 avg
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500.000 6.7681 0.100000E+14 0.677436E+03 x-axis
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0.144989E+04 y-axis
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0.189756E+04 z-axis
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0.134163E+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 : 4.79s CPU 4.79s WALL ( 1000 calls)
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MOB : 0.00s CPU 0.00s 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 0.133903E+03 x-axis
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0.181988E+03 y-axis
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0.185628E+03 z-axis
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0.167173E+03 avg
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350.000 6.9357 0.100000E+14 0.968428E+02 x-axis
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0.129768E+03 y-axis
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0.133048E+03 z-axis
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0.119886E+03 avg
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400.000 7.0307 0.999995E+13 0.733163E+02 x-axis
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0.969004E+02 y-axis
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0.100509E+03 z-axis
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0.902419E+02 avg
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450.000 7.1261 0.100000E+14 0.575006E+02 x-axis
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0.750876E+02 y-axis
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0.790387E+02 z-axis
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0.705423E+02 avg
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500.000 7.2218 0.100000E+14 0.463604E+02 x-axis
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0.599404E+02 y-axis
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0.641103E+02 z-axis
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0.568037E+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 0.139854E+04 x-axis
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0.249797E+04 y-axis
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0.250024E+04 z-axis
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0.213225E+04 avg
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350.000 7.0227 0.999999E+13 0.103070E+04 x-axis
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0.184031E+04 y-axis
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0.184317E+04 z-axis
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0.157139E+04 avg
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400.000 6.9381 0.999995E+13 0.779856E+03 x-axis
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0.139184E+04 y-axis
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0.139506E+04 z-axis
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0.118892E+04 avg
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450.000 6.8532 0.100000E+14 0.603961E+03 x-axis
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0.107739E+04 y-axis
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0.108081E+04 z-axis
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0.920719E+03 avg
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500.000 6.7681 0.100000E+14 0.477430E+03 x-axis
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0.851213E+03 y-axis
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0.854693E+03 z-axis
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0.727779E+03 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 : 8.00s CPU 8.01s WALL ( 1729 calls)
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MOB : 0.00s CPU 0.00s WALL ( 2 calls)
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===================================================================
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Memory usage: VmHWM = 63Mb
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VmPeak = 3777Mb
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===================================================================
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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 : 32.57s CPU 35.99s WALL ( 1 calls)
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ep-interp : 31.02s CPU 34.43s WALL ( 1728 calls)
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DynW2B : 0.08s CPU 0.08s WALL ( 1728 calls)
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HamW2B : 6.56s CPU 6.72s WALL ( 99140 calls)
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ephW2Bp : 10.39s CPU 13.53s WALL ( 1728 calls)
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ephW2B : 2.71s CPU 2.75s WALL ( 22924 calls)
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Total program execution
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EPW : 32.58s CPU 36.01s 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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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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