mirror of https://gitlab.com/QEF/q-e.git
310 lines
15 KiB
Plaintext
310 lines
15 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 14Sep2019 at 16: 5:10
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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 si.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 = 8
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 279
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Number of WS vectors for phonons 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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Results may improve by using use_ws == .TRUE.
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Reading interatomic force constants
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Read Z* and epsilon
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IFC last -0.0026121
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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: 0.0000015
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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 = 12Mb
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VmPeak = 273Mb
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===================================================================
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Using uniform q-mesh: 7 7 7
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Size of q point mesh for interpolation: 343
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Using uniform k-mesh: 7 7 7
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Size of k point mesh for interpolation: 686
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Max number of k points per pool: 686
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Fermi energy coarse grid = 0.000000 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 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 conduction states
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ibndmin = 2 ebndmin = 0.189
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ibndmax = 7 ebndmax = 0.757
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Number of ep-matrix elements per pool : 74088 ~= 578.81 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 100 100
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Number selected, total 150 150
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Number selected, total 200 200
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Number selected, total 250 250
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Number selected, total 300 300
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We only need to compute 343 q-points
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Valence band maximum = 6.255486 eV
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Conduction band minimum = 7.660801 eV
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Temperature 400.000 K
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Mobility VB Fermi level = 6.861901 eV
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Mobility CB Fermi level = 7.030496 eV
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Temperature 500.000 K
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Mobility VB Fermi level = 7.013557 eV
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Mobility CB Fermi level = 6.872900 eV
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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 = 4.000000 eV
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This is computed with respect to the fine Fermi level 6.339674 eV
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Only states between 2.339674 eV and 10.339674 eV will be included
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Progression iq (fine) = 50/ 343
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Progression iq (fine) = 100/ 343
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Progression iq (fine) = 150/ 343
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Progression iq (fine) = 200/ 343
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Progression iq (fine) = 250/ 343
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Progression iq (fine) = 300/ 343
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400.000 7.0305 0.999999E+13
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500.000 6.8729 0.999998E+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 = 23Mb
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VmPeak = 301Mb
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===================================================================
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Number of elements per core 8450
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=============================================================================================
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Temp Fermi Elec density Population SR Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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400.000 7.0305 0.10000E+14 -0.73018E-10 0.503304E+02 0.885588E+01 0.885587E+01
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0.885588E+01 0.503304E+02 0.885587E+01
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0.885587E+01 0.885587E+01 0.503304E+02
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500.000 6.8729 0.10000E+14 -0.47035E-10 0.341908E+02 0.600757E+01 0.600757E+01
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0.600757E+01 0.341908E+02 0.600757E+01
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0.600757E+01 0.600757E+01 0.341908E+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 Elec density Population SR Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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400.000 7.0305 0.10000E+14 -0.17801E-09 0.424729E+02 0.613680E+01 0.613679E+01
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0.613680E+01 0.424729E+02 0.613680E+01
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0.613679E+01 0.613680E+01 0.424729E+02
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500.000 6.8729 0.10000E+14 -0.11670E-09 0.289238E+02 0.415389E+01 0.415389E+01
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0.415389E+01 0.289238E+02 0.415389E+01
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0.415389E+01 0.415389E+01 0.289238E+02
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0.424729E+02 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Elec density Population SR Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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400.000 7.0305 0.10000E+14 -0.27674E-09 0.437633E+02 0.679062E+01 0.679061E+01
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0.679062E+01 0.437633E+02 0.679061E+01
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0.679061E+01 0.679061E+01 0.437633E+02
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500.000 6.8729 0.10000E+14 -0.18198E-09 0.297806E+02 0.459720E+01 0.459720E+01
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0.459720E+01 0.297806E+02 0.459720E+01
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0.459720E+01 0.459720E+01 0.297806E+02
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0.129045E+01 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Elec density Population SR Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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400.000 7.0305 0.10000E+14 -0.37670E-09 0.435415E+02 0.664768E+01 0.664767E+01
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0.664768E+01 0.435415E+02 0.664768E+01
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0.664767E+01 0.664768E+01 0.435415E+02
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500.000 6.8729 0.10000E+14 -0.24810E-09 0.296343E+02 0.450100E+01 0.450100E+01
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0.450100E+01 0.296343E+02 0.450100E+01
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0.450100E+01 0.450100E+01 0.296343E+02
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0.221814E+00 Max error
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Iteration number: 4
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=============================================================================================
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The iteration reached the maximum but did not converge.
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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 : 26.41s CPU 27.98s WALL ( 1 calls)
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ep-interp : 26.14s CPU 27.70s WALL ( 343 calls)
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DynW2B : 0.01s CPU 0.01s WALL ( 343 calls)
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HamW2B : 5.60s CPU 5.77s WALL ( 236327 calls)
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ephW2Bp : 0.79s CPU 1.71s WALL ( 343 calls)
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ephW2B : 5.71s CPU 5.86s WALL ( 117649 calls)
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print_ibte : 3.87s CPU 3.96s WALL ( 343 calls)
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Total program execution
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EPW : 26.41s CPU 27.98s 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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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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