mirror of https://gitlab.com/QEF/q-e.git
417 lines
24 KiB
Plaintext
417 lines
24 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 13:58: 4
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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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33086 MiB available memory on the printing compute node when the environment starts
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Reading input from epw12.in
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Reading supplied temperature list.
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------------------------------------------------------------------------
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RESTART - RESTART - RESTART - RESTART
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Restart is done without reading PWSCF save file.
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Be aware that some consistency checks are therefore not done.
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------------------------------------------------------------------------
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--
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bravais-lattice index = 0
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lattice parameter (a_0) = 0.0000 a.u.
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unit-cell volume = 0.0000 (a.u.)^3
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number of atoms/cell = 0
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number of atomic types = 0
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kinetic-energy cut-off = 0.0000 Ry
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charge density cut-off = 0.0000 Ry
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Exchange-correlation= not set
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( -1 -1 -1 -1 -1 -1 -1)
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celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 0.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 0.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 0.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 0.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 0.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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No symmetry!
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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 BAs.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 24
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Do not need to read .epb files; read .fmt files
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Computes the analytic long-range interaction for polar materials [lpolar]
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 19
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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 -0.0055063
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Imposed simple 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 = 52Mb
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VmPeak = 3742Mb
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===================================================================
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Using uniform q-mesh: 2 2 2
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Size of q point mesh for interpolation: 8
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Using k-mesh file: kpath.GammaX.txt
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WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
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Size of k point mesh for interpolation: 12
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Max number of k points per pool: 4
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Fermi energy coarse grid = 8.071856 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 8.700000 eV
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===================================================================
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ibndmin = 1 ebndmin = -7.012 eV
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ibndmax = 4 ebndmax = 8.072 eV
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Number of ep-matrix elements per pool : 192 ~= 1.50 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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We only need to compute 8 q-points
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===================================================================
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Electron Self-Energy using the Allen-Heine-Cardona Theory
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- Active part
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===================================================================
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AHC active state window: -100.000 eV to 100.000 eV
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Fermi energy: 8.700000 eV
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Gaussian Broadening: 0.020000 eV, ngauss= 1
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===================================================================
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Electron Self-Energy using the Allen-Heine-Cardona Theory
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- Static part
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===================================================================
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AHC active state window: -100.000 eV to 100.000 eV
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Average over degenerate eigenstates is performed
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===================================================================
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Electron Self-Energy using the Allen-Heine-Cardona Theory
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WARNING: only the eigenstates within the Fermi window are meaningful
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===================================================================
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Temperature: 0.010K
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.7116 eV Re[Sigma]= -24.882990 meV Im[Sigma]= 0.104399 meV
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E( 2 )= -0.6281 eV Re[Sigma]= 35.714906 meV Im[Sigma]= 0.461179 meV
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E( 3 )= -0.6281 eV Re[Sigma]= 35.714906 meV Im[Sigma]= 0.461179 meV
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E( 4 )= -0.6281 eV Re[Sigma]= 35.714906 meV Im[Sigma]= 0.461179 meV
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-------------------------------------------------------------------
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ik = 2 coord.: 0.1000000 0.1000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.1382 eV Re[Sigma]= -25.145265 meV Im[Sigma]= 0.106908 meV
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E( 2 )= -1.6740 eV Re[Sigma]= 20.591462 meV Im[Sigma]= 3.041972 meV
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E( 3 )= -0.9873 eV Re[Sigma]= 53.223925 meV Im[Sigma]= 0.938287 meV
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E( 4 )= -0.9873 eV Re[Sigma]= 53.240745 meV Im[Sigma]= 0.938241 meV
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-------------------------------------------------------------------
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ik = 3 coord.: 0.2000000 0.2000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -13.5632 eV Re[Sigma]= -30.646719 meV Im[Sigma]= 0.180528 meV
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E( 2 )= -4.4301 eV Re[Sigma]= 110.012740 meV Im[Sigma]= 14.594791 meV
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E( 3 )= -1.9454 eV Re[Sigma]= 66.505739 meV Im[Sigma]= 1.947787 meV
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E( 4 )= -1.9454 eV Re[Sigma]= 66.516281 meV Im[Sigma]= 1.947489 meV
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-------------------------------------------------------------------
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ik = 4 coord.: 0.3000000 0.3000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.4692 eV Re[Sigma]= -307.183206 meV Im[Sigma]= 792.527327 meV
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E( 2 )= -7.8728 eV Re[Sigma]= 25.202564 meV Im[Sigma]= 2.200926 meV
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E( 3 )= -3.1658 eV Re[Sigma]= -22.018335 meV Im[Sigma]= 1.340088 meV
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E( 4 )= -3.1657 eV Re[Sigma]= -22.010639 meV Im[Sigma]= 1.340226 meV
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-------------------------------------------------------------------
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ik = 5 coord.: 0.4000000 0.4000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -10.6871 eV Re[Sigma]= -21.554463 meV Im[Sigma]= 1.159634 meV
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E( 2 )= -9.6559 eV Re[Sigma]= -21.621356 meV Im[Sigma]= 1.708341 meV
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E( 3 )= -4.1821 eV Re[Sigma]= -15.056424 meV Im[Sigma]= 0.728227 meV
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E( 4 )= -4.1821 eV Re[Sigma]= -15.048115 meV Im[Sigma]= 0.728212 meV
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-------------------------------------------------------------------
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ik = 6 coord.: 0.5000000 0.5000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.7689 eV Re[Sigma]= 50.468801 meV Im[Sigma]= 15.787085 meV
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E( 2 )= -8.9352 eV Re[Sigma]= 108.624669 meV Im[Sigma]= 34.743482 meV
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E( 3 )= -4.5772 eV Re[Sigma]= 41.095999 meV Im[Sigma]= 16.678159 meV
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E( 4 )= -4.5772 eV Re[Sigma]= 41.095999 meV Im[Sigma]= 16.678159 meV
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-------------------------------------------------------------------
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===================================================================
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ik ibnd E_nk [eV] Re[Sigma_active] Im[Sigma_active] Sigma_low_DW Sigma_high_DW Sigma_upperfan [meV]
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===================================================================
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1 1 -7.011620 -28.149532 0.104399 -1.777648 53.828675 -48.784485
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2 1 -6.438163 -28.404908 0.106908 -1.128025 56.624017 -52.236349
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3 1 -4.863199 -33.867071 0.180528 0.758415 64.310244 -61.848307
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4 1 -2.769165 -310.312534 792.527327 3.499850 74.508536 -74.879058
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5 1 -1.987064 -17.863238 1.159634 -3.198582 142.001034 -142.493677
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6 1 -3.068897 52.859230 15.787085 -2.111809 108.935006 -109.213627
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1 2 8.071856 51.691615 0.461179 0.592549 434.630290 -451.199548
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2 2 7.025994 35.269033 3.041972 -1.021545 405.510678 -419.166704
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3 2 4.269906 121.301869 14.594791 -3.883031 327.272344 -334.678443
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4 2 0.827224 32.295282 2.200926 -4.707632 226.613664 -228.998751
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5 2 -0.955912 -24.642695 1.708341 6.085517 83.287121 -86.351299
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6 2 -0.235184 105.652687 34.743482 7.166565 86.758299 -90.952882
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1 3 8.071856 51.691615 0.461179 0.592549 434.630290 -451.199548
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2 3 7.712731 68.334282 0.938287 1.074426 420.245485 -436.430268
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3 3 6.754554 79.309493 1.947787 1.562077 382.778281 -397.144112
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4 3 5.534234 -12.072699 1.340088 0.603785 336.788269 -347.337690
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5 3 4.517891 -7.428692 0.728227 -1.443517 299.851146 -306.035360
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6 3 4.122817 47.832653 16.678159 -2.527378 285.812398 -290.021674
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1 4 8.071856 51.691615 0.461179 0.592549 434.630290 -451.199548
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2 4 7.712747 68.332186 0.938241 1.075144 420.265778 -436.432363
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3 4 6.754597 79.304470 1.947489 1.562539 382.795833 -397.146562
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4 4 5.534277 -12.076980 1.340226 0.603997 336.802155 -347.339811
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5 4 4.517907 -7.429955 0.728212 -1.443418 299.861856 -306.036598
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6 4 4.122817 47.832653 16.678159 -2.527378 285.812398 -290.021674
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Temperature: 600.000K
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.7116 eV Re[Sigma]= -42.185754 meV Im[Sigma]= 0.207612 meV
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E( 2 )= -0.6281 eV Re[Sigma]= 41.966245 meV Im[Sigma]= 0.800071 meV
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E( 3 )= -0.6281 eV Re[Sigma]= 41.966245 meV Im[Sigma]= 0.800071 meV
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E( 4 )= -0.6281 eV Re[Sigma]= 41.966245 meV Im[Sigma]= 0.800071 meV
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-------------------------------------------------------------------
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ik = 2 coord.: 0.1000000 0.1000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.1382 eV Re[Sigma]= -44.702168 meV Im[Sigma]= 0.221434 meV
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E( 2 )= -1.6740 eV Re[Sigma]= 40.552453 meV Im[Sigma]= 4.795745 meV
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E( 3 )= -0.9873 eV Re[Sigma]= 73.235645 meV Im[Sigma]= 1.588721 meV
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E( 4 )= -0.9873 eV Re[Sigma]= 73.267536 meV Im[Sigma]= 1.588646 meV
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-------------------------------------------------------------------
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ik = 3 coord.: 0.2000000 0.2000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -13.5632 eV Re[Sigma]= -64.497421 meV Im[Sigma]= 0.431115 meV
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E( 2 )= -4.4301 eV Re[Sigma]= 405.524348 meV Im[Sigma]= 74.238661 meV
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E( 3 )= -1.9454 eV Re[Sigma]= 119.200550 meV Im[Sigma]= 4.055334 meV
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E( 4 )= -1.9454 eV Re[Sigma]= 119.219746 meV Im[Sigma]= 4.054652 meV
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-------------------------------------------------------------------
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ik = 4 coord.: 0.3000000 0.3000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.4692 eV Re[Sigma]= -1064.555520 meV Im[Sigma]= 1700.910240 meV
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E( 2 )= -7.8728 eV Re[Sigma]= 91.084358 meV Im[Sigma]= 5.870611 meV
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E( 3 )= -3.1658 eV Re[Sigma]= -35.666929 meV Im[Sigma]= 2.399248 meV
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E( 4 )= -3.1657 eV Re[Sigma]= -35.652365 meV Im[Sigma]= 2.399488 meV
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-------------------------------------------------------------------
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ik = 5 coord.: 0.4000000 0.4000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -10.6871 eV Re[Sigma]= -53.355911 meV Im[Sigma]= 2.438442 meV
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E( 2 )= -9.6559 eV Re[Sigma]= -12.522830 meV Im[Sigma]= 3.069446 meV
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E( 3 )= -4.1821 eV Re[Sigma]= -13.301344 meV Im[Sigma]= 1.378652 meV
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E( 4 )= -4.1821 eV Re[Sigma]= -13.286093 meV Im[Sigma]= 1.378623 meV
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-------------------------------------------------------------------
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ik = 6 coord.: 0.5000000 0.5000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -11.7689 eV Re[Sigma]= 37.673816 meV Im[Sigma]= 23.122333 meV
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E( 2 )= -8.9352 eV Re[Sigma]= 154.965883 meV Im[Sigma]= 95.575583 meV
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E( 3 )= -4.5772 eV Re[Sigma]= 48.653712 meV Im[Sigma]= 34.569036 meV
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E( 4 )= -4.5772 eV Re[Sigma]= 48.653712 meV Im[Sigma]= 34.569036 meV
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-------------------------------------------------------------------
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===================================================================
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ik ibnd E_nk [eV] Re[Sigma_active] Im[Sigma_active] Sigma_low_DW Sigma_high_DW Sigma_upperfan [meV]
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===================================================================
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1 1 -7.011620 -64.386485 0.207612 2.633257 184.857528 -165.290054
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2 1 -6.438163 -65.400735 0.221434 1.154071 191.874993 -172.330497
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3 1 -4.863199 -80.588273 0.431115 -1.779267 209.468571 -191.598452
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4 1 -2.769165 -1073.600923 1700.910240 -3.402689 229.534721 -217.086629
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5 1 -1.987064 -76.388122 2.438442 22.593082 415.008312 -414.569183
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6 1 -3.068897 6.740948 23.122333 28.376984 337.009152 -334.453268
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1 2 8.071856 91.626016 0.800071 -0.877752 1107.887997 -1156.670016
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2 2 7.025994 82.713522 4.795745 -1.035755 1038.632073 -1079.757387
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3 2 4.269906 427.872309 74.238661 1.471863 852.973733 -876.793558
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4 2 0.827224 88.530703 5.870611 10.473576 614.794352 -622.714273
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5 2 -0.955912 -14.776172 3.069446 -2.987257 244.300011 -239.059412
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6 2 -0.235184 155.564704 95.575583 -2.402554 249.575263 -247.771530
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1 3 8.071856 91.626016 0.800071 -0.877752 1107.887997 -1156.670016
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2 3 7.712731 118.117275 1.588721 -0.059459 1072.331654 -1117.153825
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3 3 6.754554 151.306739 4.055334 0.153580 979.843612 -1012.103381
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4 3 5.534234 -19.761486 2.399248 -3.535449 866.682750 -879.052744
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5 3 4.517891 -10.833773 1.378652 -9.802937 776.158099 -768.822732
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6 3 4.122817 45.902083 34.569036 -12.987215 741.846651 -726.107807
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1 4 8.071856 91.626016 0.800071 -0.877752 1107.887997 -1156.670016
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2 4 7.712747 118.114216 1.588646 -0.058857 1072.369410 -1117.157233
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3 4 6.754597 151.297282 4.054652 0.153824 979.876555 -1012.107914
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4 4 5.534277 -19.768988 2.399488 -3.535437 866.708869 -879.056809
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5 4 4.517907 -10.836315 1.378623 -9.802888 776.178029 -768.824919
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6 4 4.122817 45.902083 34.569036 -12.987215 741.846651 -726.107807
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===================================================================
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Memory usage: VmHWM = 54Mb
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VmPeak = 3750Mb
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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 : 0.05s CPU 0.06s WALL ( 1 calls)
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ep-interp : 0.01s CPU 0.01s WALL ( 8 calls)
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ep-int-ahc : 0.01s CPU 0.01s WALL ( 1 calls)
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DynW2B : 0.00s CPU 0.00s WALL ( 16 calls)
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HamW2B : 0.00s CPU 0.00s WALL ( 78 calls)
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ephW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
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ephW2B : 0.00s CPU 0.01s WALL ( 80 calls)
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sthW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
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vmewan2bloch : 0.00s CPU 0.00s WALL ( 32 calls)
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vmewan2bloch : 0.00s CPU 0.00s WALL ( 32 calls)
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Total program execution
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EPW : 0.06s CPU 0.07s 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 [lpolar] input, please consider also citing
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C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
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% Since you used the [wfpt] input, please consider also citing
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J.-M. Lihm and C.-H. Park, PRX 11, 041053 (2021)
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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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