mirror of https://gitlab.com/QEF/q-e.git
467 lines
27 KiB
Plaintext
467 lines
27 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 23Oct2019 at 22: 6:49
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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 1 processors
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MPI processes distributed on 1 nodes
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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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No wavefunction gauge setting applied
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-------------------------------------------------------------------
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Using pb.ukk from disk
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-------------------------------------------------------------------
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Using kmap and kgmap from disk
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 4
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 43
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Number of WS vectors for phonons 43
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Number of WS vectors for electron-phonon 43
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Maximum number of cores for efficient parallelization 129
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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 0.0000313
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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: 0.0010986
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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 = 11Mb
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VmPeak = 285Mb
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===================================================================
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Using uniform q-mesh: 6 6 6
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Size of q point mesh for interpolation: 216
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Using uniform MP k-mesh: 6 6 6
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Size of k point mesh for interpolation: 32
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Max number of k points per pool: 32
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Fermi energy coarse grid = 9.797928 eV
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Skipping the first 5 bands:
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The Fermi level will be determined with 4.00000 electrons
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Fermi energy is calculated from the fine k-mesh: Ef = 11.808161 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 2 ebndmin = 0.819
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ibndmax = 4 ebndmax = 0.941
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Number of ep-matrix elements per pool : 432 ~= 3.38 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 54
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Number selected, total 100 104
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Number selected, total 150 156
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Number selected, total 200 207
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We only need to compute 208 q-points
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===================================================================
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Scattering rate for IBTE
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===================================================================
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Restart and restart_freq 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 = 1.000000 eV
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This is computed with respect to the fine Fermi level 11.808161 eV
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Only states between 10.808161 eV and 12.808161 eV will be included
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Save matrix elements larger than threshold: 0.238149672306E-21
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Progression iq (fine) = 50/ 208
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Adaptative smearing = Min: 22.368387 meV
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Max: 262.046563 meV
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Progression iq (fine) = 100/ 208
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Adaptative smearing = Min: 21.756643 meV
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Max: 261.609230 meV
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Progression iq (fine) = 150/ 208
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Adaptative smearing = Min: 21.740414 meV
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Max: 261.873009 meV
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Progression iq (fine) = 200/ 208
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Adaptative smearing = Min: 122.043276 meV
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Max: 369.699368 meV
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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 = 14Mb
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VmPeak = 305Mb
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===================================================================
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Number of elements per core 742
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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 DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.79581E-12 0.331387E+07 -0.787763E-10 0.105035E-09
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-0.525175E-10 0.331387E+07 -0.525175E-10
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0.787763E-10 -0.262588E-10 0.331387E+07
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300.000 11.7600 0.00000E+00 -0.14211E-13 0.388516E+06 0.000000E+00 0.656469E-11
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0.000000E+00 0.388516E+06 0.000000E+00
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0.656469E-11 0.000000E+00 0.388516E+06
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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 DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 -0.45475E-12 0.346746E+07 -0.262588E-10 0.105035E-09
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0.000000E+00 0.346746E+07 0.000000E+00
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0.131294E-09 0.262588E-10 0.346746E+07
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300.000 11.7600 0.00000E+00 0.14211E-13 0.413795E+06 -0.164117E-11 0.131294E-10
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-0.164117E-11 0.413795E+06 0.000000E+00
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0.131294E-10 0.000000E+00 0.413795E+06
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0.346746E+07 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 -0.68212E-12 0.348534E+07 -0.262588E-10 -0.262588E-10
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0.262588E-10 0.348534E+07 -0.262588E-10
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0.262588E-10 0.262588E-10 0.348534E+07
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300.000 11.7600 0.00000E+00 -0.14211E-13 0.416767E+06 -0.984704E-11 0.328235E-11
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0.984704E-11 0.416767E+06 0.328235E-11
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-0.164117E-10 -0.328235E-11 0.416767E+06
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0.178758E+05 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.45475E-12 0.348591E+07 -0.262588E-10 0.210070E-09
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0.000000E+00 0.348591E+07 0.000000E+00
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0.131294E-09 0.262588E-10 0.348591E+07
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300.000 11.7600 0.00000E+00 0.42633E-13 0.416983E+06 -0.328235E-11 -0.164117E-10
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0.328235E-11 0.416983E+06 -0.328235E-11
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-0.984704E-11 0.328235E-11 0.416983E+06
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0.569942E+03 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.00000E+00 0.348601E+07 0.787763E-10 -0.105035E-09
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0.525175E-10 0.348601E+07 0.525175E-10
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-0.787763E-10 0.262588E-10 0.348601E+07
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300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 -0.984704E-11 -0.984704E-11
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-0.984704E-11 0.417003E+06 -0.328235E-11
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-0.984704E-11 -0.328235E-11 0.417003E+06
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0.103728E+03 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 -0.45475E-12 0.348602E+07 -0.525175E-10 -0.131294E-09
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0.262588E-10 0.348602E+07 -0.262588E-10
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-0.105035E-09 -0.525175E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 0.99476E-13 0.417005E+06 0.000000E+00 0.656469E-11
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0.000000E+00 0.417005E+06 0.000000E+00
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0.656469E-11 0.000000E+00 0.417005E+06
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0.256639E+01 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 -0.787763E-10
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-0.787763E-10 0.348602E+07 -0.262588E-10
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0.131294E-09 -0.262588E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 0.25580E-12 0.417005E+06 0.984704E-11 0.984704E-11
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0.984704E-11 0.417005E+06 0.328235E-11
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-0.164117E-10 0.328235E-11 0.417005E+06
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0.653833E+00 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.105035E-09
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0.000000E+00 0.348602E+07 0.000000E+00
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0.105035E-09 0.000000E+00 0.348602E+07
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300.000 11.7600 0.00000E+00 -0.85265E-13 0.417005E+06 0.000000E+00 0.656469E-11
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0.000000E+00 0.417005E+06 0.000000E+00
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0.656469E-11 0.000000E+00 0.417005E+06
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0.496370E-01 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.787763E-10 -0.131294E-09
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0.787763E-10 0.348602E+07 0.262588E-10
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-0.131294E-09 0.262588E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 0.56843E-13 0.417005E+06 0.984704E-11 0.000000E+00
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0.656469E-11 0.417005E+06 0.656469E-11
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-0.984704E-11 0.328235E-11 0.417005E+06
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0.507005E-02 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 0.525175E-10 -0.787763E-10
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0.787763E-10 0.348602E+07 0.262588E-10
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-0.105035E-09 0.525175E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 -0.14211E-13 0.417005E+06 0.328235E-11 0.000000E+00
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0.000000E+00 0.417005E+06 0.000000E+00
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-0.328235E-11 -0.328235E-11 0.417005E+06
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0.136636E-02 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.00000E+00 0.348602E+07 -0.787763E-10 0.000000E+00
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-0.525175E-10 0.348602E+07 -0.525175E-10
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0.787763E-10 -0.262588E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 0.71054E-13 0.417005E+06 0.656469E-11 -0.984704E-11
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-0.328235E-11 0.417005E+06 0.328235E-11
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0.131294E-10 0.656469E-11 0.417005E+06
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0.215691E-03 Max error
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Iteration number: 11
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.68212E-12 0.348602E+07 0.525175E-10 0.236329E-09
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-0.262588E-10 0.348602E+07 0.262588E-10
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0.000000E+00 0.525175E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 0.656469E-11
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0.000000E+00 0.417005E+06 0.000000E+00
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0.656469E-11 0.000000E+00 0.417005E+06
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0.431178E-04 Max error
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Iteration number: 12
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.27285E-11 0.348602E+07 -0.787763E-10 0.262588E-10
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0.787763E-10 0.348602E+07 0.262588E-10
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-0.262588E-10 -0.262588E-10 0.348602E+07
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300.000 11.7600 0.00000E+00 0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
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0.000000E+00 0.417005E+06 0.000000E+00
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-0.656469E-11 0.000000E+00 0.417005E+06
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0.757759E-05 Max error
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Iteration number: 13
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 -0.22737E-12 0.348602E+07 0.000000E+00 0.183811E-09
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0.262588E-10 0.348602E+07 -0.262588E-10
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0.105035E-09 0.000000E+00 0.348602E+07
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300.000 11.7600 0.00000E+00 -0.12790E-12 0.417005E+06 0.000000E+00 -0.656469E-11
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0.000000E+00 0.417005E+06 0.000000E+00
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-0.656469E-11 0.000000E+00 0.417005E+06
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|
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0.141386E-05 Max error
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Iteration number: 14
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78882E-04 0.45475E-12 0.348602E+07 -0.787763E-10 0.131294E-09
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-0.787763E-10 0.348602E+07 -0.262588E-10
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|
0.131294E-09 -0.262588E-10 0.348602E+07
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|
300.000 11.7600 0.00000E+00 0.14211E-13 0.417005E+06 -0.328235E-11 0.984704E-11
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|
0.328235E-11 0.417005E+06 -0.328235E-11
|
|
0.164117E-10 0.328235E-11 0.417005E+06
|
|
|
|
0.255124E-06 Max error
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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INITIALIZATION:
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|
|
|
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|
|
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Electron-Phonon interpolation
|
|
ephwann : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
ep-interp : 0.13s CPU 0.15s WALL ( 208 calls)
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|
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 208 calls)
|
|
HamW2B : 0.03s CPU 0.04s WALL ( 6704 calls)
|
|
ephW2Bp : 0.04s CPU 0.04s WALL ( 208 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 819 calls)
|
|
print_ibte : 0.01s CPU 0.01s WALL ( 208 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls)
|
|
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
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|
|
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|
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Total program execution
|
|
EPW : 0.22s CPU 0.23s WALL
|
|
|
|
|
|
Please consider citing:
|
|
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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|
|
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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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iterative_bte :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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|
iterative_bte :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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|
adapt_smearing :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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