mirror of https://gitlab.com/QEF/q-e.git
417 lines
28 KiB
Plaintext
417 lines
28 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.5.9 starts on 11Sep2024 at 23:55:23
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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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161052 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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WARNING: Adiabatic AHC should not be used if lpolar == .true. because
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it yields a non-convergent integral. Use 'nonadiabatic' instead.
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If you used this option intentionally, use it at your own risk.
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See J. Chem. Phys. 143, 102813 (2015) for more information.
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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 0.02s WALL
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EPW : 0.00s CPU 0.02s 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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EP vertexes are distributed into MPI processes
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 156Mb
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VmPeak = 910Mb
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===================================================================
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Using uniform q-mesh: 3 3 3
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Size of q point mesh for interpolation: 27
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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 27 q-points
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Lorentzian Broadening: 0.020000 eV, ngauss= 1
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===================================================================
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Electron (Imaginary) Self-Energy in the Migdal Approximation
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===================================================================
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Golden Rule strictly enforced with T = 0.000000 eV
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Golden Rule strictly enforced with T = 0.051704 eV
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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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Electron Self-Energy using Wannier function perturbation theory
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Temperature: 0.000K
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WARNING: only the eigenstates within the Fermi window are meaningful
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.711620 eV Re[Sigma]= -0.17460807572711E+02 meV Im[Sigma]= 0.62062158654114E-01 meV Z= 0.99690660768011E+00 lam= 0.31029910886902E-02
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E( 2 )= -0.628144 eV Re[Sigma]= 0.40693151515577E+02 meV Im[Sigma]= 0.61255274548455E+00 meV Z= 0.97029368485253E+00 lam= 0.30615797681895E-01
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E( 3 )= -0.628144 eV Re[Sigma]= 0.40693151515577E+02 meV Im[Sigma]= 0.61255274548455E+00 meV Z= 0.97029368485253E+00 lam= 0.30615797681895E-01
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E( 4 )= -0.628144 eV Re[Sigma]= 0.40693151515577E+02 meV Im[Sigma]= 0.61255274548455E+00 meV Z= 0.97029368485253E+00 lam= 0.30615797681895E-01
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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 )= -15.138165 eV Re[Sigma]= -0.19228521722246E+02 meV Im[Sigma]= 0.83577572744551E-01 meV Z= 0.99583881325537E+00 lam= 0.41785745737588E-02
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E( 2 )= -1.674008 eV Re[Sigma]= -0.56941462636825E+02 meV Im[Sigma]= 0.18159172533065E+02 meV Z= 0.53736568020492E+00 lam= 0.86093015768826E+00
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E( 3 )= -0.987260 eV Re[Sigma]= 0.52088648142135E+02 meV Im[Sigma]= 0.11249418521543E+01 meV Z= 0.94682409956409E+00 lam= 0.56162385875467E-01
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E( 4 )= -0.987260 eV Re[Sigma]= 0.52088648142135E+02 meV Im[Sigma]= 0.11249418521543E+01 meV Z= 0.94682409956409E+00 lam= 0.56162385875467E-01
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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 )= -13.563202 eV Re[Sigma]= -0.29409987080159E+02 meV Im[Sigma]= 0.51697592770473E+00 meV Z= 0.97487283497135E+00 lam= 0.25774813008704E-01
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E( 2 )= -4.430097 eV Re[Sigma]= 0.24771148736048E+03 meV Im[Sigma]= 0.24698031549405E+03 meV Z= -0.33765870703331E+00 lam= -0.39615703050754E+01
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E( 3 )= -1.945422 eV Re[Sigma]= 0.28325159981884E+02 meV Im[Sigma]= 0.19056720562689E+01 meV Z= 0.91319682998375E+00 lam= 0.95054173608764E-01
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E( 4 )= -1.945421 eV Re[Sigma]= 0.28325159981884E+02 meV Im[Sigma]= 0.19056720562689E+01 meV Z= 0.91319682998375E+00 lam= 0.95054173608764E-01
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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 )= -11.469168 eV Re[Sigma]= -0.25332245600206E+02 meV Im[Sigma]= 0.44991908043774E+00 meV Z= 0.97801366262726E+00 lam= 0.22480603505759E-01
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E( 2 )= -7.872779 eV Re[Sigma]= 0.11056609196629E+02 meV Im[Sigma]= 0.64872487397165E+01 meV Z= 0.75760743492502E+00 lam= 0.31994480769447E+00
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E( 3 )= -3.165742 eV Re[Sigma]= 0.54114960043316E+02 meV Im[Sigma]= 0.68702598086842E+01 meV Z= 0.75061284450924E+00 lam= 0.33224472151661E+00
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E( 4 )= -3.165741 eV Re[Sigma]= 0.54114960043316E+02 meV Im[Sigma]= 0.68702598086842E+01 meV Z= 0.75061284450924E+00 lam= 0.33224472151661E+00
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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 )= -10.687066 eV Re[Sigma]= -0.14318753913224E+02 meV Im[Sigma]= 0.26386729490582E+02 meV Z= 0.45453356564701E+00 lam= 0.12000575437736E+01
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E( 2 )= -9.655913 eV Re[Sigma]= -0.27917227333409E+01 meV Im[Sigma]= 0.30703786680129E+01 meV Z= 0.86832297476388E+00 lam= 0.15164521619611E+00
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E( 3 )= -4.182100 eV Re[Sigma]= -0.27218054639111E+02 meV Im[Sigma]= 0.12995324715938E+01 meV Z= 0.93938788867054E+00 lam= 0.64522985723437E-01
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E( 4 )= -4.182099 eV Re[Sigma]= -0.27218054639111E+02 meV Im[Sigma]= 0.12995324715938E+01 meV Z= 0.93938788867054E+00 lam= 0.64522985723437E-01
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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 )= -11.768897 eV Re[Sigma]= 0.13682974758217E+03 meV Im[Sigma]= 0.83258093963090E+02 meV Z= 0.28142220818090E+00 lam= 0.25533798361685E+01
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E( 2 )= -8.935184 eV Re[Sigma]= 0.84017253786730E+02 meV Im[Sigma]= 0.14037626226817E+03 meV Z= 0.27384384509889E+00 lam= 0.26517161802154E+01
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E( 3 )= -4.577183 eV Re[Sigma]= -0.23807575028189E+02 meV Im[Sigma]= 0.10750487984363E+02 meV Z= 0.74794883582706E+00 lam= 0.33698984756655E+00
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E( 4 )= -4.577183 eV Re[Sigma]= -0.23807575028189E+02 meV Im[Sigma]= 0.10750487984363E+02 meV Z= 0.74794883582706E+00 lam= 0.33698984756655E+00
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-------------------------------------------------------------------
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1 1 -0.15711619938700E+02 -0.17460807572711E+02 0.62062158654114E-01 0.99690660768011E+00 0.31029910886902E-02
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2 1 -0.15138164528252E+02 -0.19228521722246E+02 0.83577572744551E-01 0.99583881325537E+00 0.41785745737588E-02
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3 1 -0.13563202128434E+02 -0.29409987080159E+02 0.51697592770473E+00 0.97487283497135E+00 0.25774813008704E-01
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4 1 -0.11469168251791E+02 -0.25332245600206E+02 0.44991908043774E+00 0.97801366262726E+00 0.22480603505759E-01
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5 1 -0.10687065683919E+02 -0.14318753913224E+02 0.26386729490582E+02 0.45453356564701E+00 0.12000575437736E+01
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6 1 -0.11768896727179E+02 0.13682974758217E+03 0.83258093963090E+02 0.28142220818090E+00 0.25533798361685E+01
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1 2 -0.62814423499214E+00 0.40693151515577E+02 0.61255274548455E+00 0.97029368485253E+00 0.30615797681895E-01
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2 2 -0.16740075876136E+01 -0.56941462636825E+02 0.18159172533065E+02 0.53736568020492E+00 0.86093015768826E+00
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3 2 -0.44300972376859E+01 0.24771148736048E+03 0.24698031549405E+03 -0.33765870703331E+00 -0.39615703050754E+01
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4 2 -0.78727790878969E+01 0.11056609196629E+02 0.64872487397165E+01 0.75760743492502E+00 0.31994480769447E+00
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5 2 -0.96559126656061E+01 -0.27917227333409E+01 0.30703786680129E+01 0.86832297476388E+00 0.15164521619611E+00
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6 2 -0.89351839666953E+01 0.84017253786730E+02 0.14037626226817E+03 0.27384384509889E+00 0.26517161802154E+01
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1 3 -0.62814423499173E+00 0.40693151515577E+02 0.61255274548455E+00 0.97029368485253E+00 0.30615797681895E-01
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2 3 -0.98726019085688E+00 0.52088648142135E+02 0.11249418521543E+01 0.94682409956409E+00 0.56162385875467E-01
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3 3 -0.19454216524849E+01 0.28325159981884E+02 0.19056720562689E+01 0.91319682998375E+00 0.95054173608764E-01
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4 3 -0.31657417190143E+01 0.54114960043316E+02 0.68702598086842E+01 0.75061284450924E+00 0.33224472151661E+00
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5 3 -0.41820996021844E+01 -0.27218054639111E+02 0.12995324715938E+01 0.93938788867054E+00 0.64522985723437E-01
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6 3 -0.45771829245870E+01 -0.23807575028189E+02 0.10750487984363E+02 0.74794883582706E+00 0.33698984756655E+00
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1 4 -0.62814423498756E+00 0.40693151515577E+02 0.61255274548455E+00 0.97029368485253E+00 0.30615797681895E-01
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2 4 -0.98726002302485E+00 0.52088648142135E+02 0.11249418521543E+01 0.94682409956409E+00 0.56162385875467E-01
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3 4 -0.19454212130974E+01 0.28325159981884E+02 0.19056720562689E+01 0.91319682998375E+00 0.95054173608764E-01
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4 4 -0.31657412796272E+01 0.54114960043316E+02 0.68702598086842E+01 0.75061284450924E+00 0.33224472151661E+00
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5 4 -0.41820994343533E+01 -0.27218054639111E+02 0.12995324715938E+01 0.93938788867054E+00 0.64522985723437E-01
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6 4 -0.45771829245867E+01 -0.23807575028189E+02 0.10750487984363E+02 0.74794883582706E+00 0.33698984756655E+00
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Full decomposition of the Allen-Heine-Cardona self-energy into the Fan/Debye-Waller
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and active-space/rest-space contributions is written to file elself_wfpt_sup.#K
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Temperature: 600.000K
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WARNING: only the eigenstates within the Fermi window are meaningful
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 1 )= -15.711620 eV Re[Sigma]= -0.26121617074265E+02 meV Im[Sigma]= 0.14543493388565E+00 meV Z= 0.99278102595627E+00 lam= 0.72714665721749E-02
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E( 2 )= -0.628144 eV Re[Sigma]= 0.45397029550507E+02 meV Im[Sigma]= 0.99196554437172E+00 meV Z= 0.95276257714795E+00 lam= 0.49579427220421E-01
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E( 3 )= -0.628144 eV Re[Sigma]= 0.45397029550507E+02 meV Im[Sigma]= 0.99196554437172E+00 meV Z= 0.95276257714795E+00 lam= 0.49579427220421E-01
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E( 4 )= -0.628144 eV Re[Sigma]= 0.45397029550507E+02 meV Im[Sigma]= 0.99196554437172E+00 meV Z= 0.95276257714795E+00 lam= 0.49579427220421E-01
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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 )= -15.138165 eV Re[Sigma]= -0.31464537531519E+02 meV Im[Sigma]= 0.19887878469525E+00 meV Z= 0.99015473192839E+00 lam= 0.99431611586958E-02
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E( 2 )= -1.674008 eV Re[Sigma]= -0.93093112069108E+02 meV Im[Sigma]= 0.28451583336248E+02 meV Z= 0.42565813694265E+00 lam= 0.13493031454365E+01
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E( 3 )= -0.987260 eV Re[Sigma]= 0.67611046872582E+02 meV Im[Sigma]= 0.18210080118079E+01 meV Z= 0.91666235247393E+00 lam= 0.90914225179152E-01
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E( 4 )= -0.987260 eV Re[Sigma]= 0.67611046872582E+02 meV Im[Sigma]= 0.18210080118079E+01 meV Z= 0.91666235247393E+00 lam= 0.90914225179152E-01
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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 )= -13.563202 eV Re[Sigma]= -0.62187447946677E+02 meV Im[Sigma]= 0.14606855791763E+01 meV Z= 0.93213094128005E+00 lam= 0.72810648927444E-01
|
|
E( 2 )= -4.430097 eV Re[Sigma]= 0.40400299266627E+03 meV Im[Sigma]= 0.40181616244993E+03 meV Z= -0.18918028482909E+00 lam= -0.62859630743415E+01
|
|
E( 3 )= -1.945422 eV Re[Sigma]= 0.40328514664565E+02 meV Im[Sigma]= 0.32566756427140E+01 meV Z= 0.86025620297746E+00 lam= 0.16244439335498E+00
|
|
E( 4 )= -1.945421 eV Re[Sigma]= 0.40328514664565E+02 meV Im[Sigma]= 0.32566756427140E+01 meV Z= 0.86025620297746E+00 lam= 0.16244439335498E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.3000000 0.3000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.469168 eV Re[Sigma]= -0.50853848205536E+02 meV Im[Sigma]= 0.12057749598331E+01 meV Z= 0.94317952149021E+00 lam= 0.60243545597778E-01
|
|
E( 2 )= -7.872779 eV Re[Sigma]= 0.41354297744106E+02 meV Im[Sigma]= 0.14510457685465E+02 meV Z= 0.58297012408809E+00 lam= 0.71535376973949E+00
|
|
E( 3 )= -3.165742 eV Re[Sigma]= 0.99882718020996E+02 meV Im[Sigma]= 0.11864355959657E+02 meV Z= 0.63517214032955E+00 lam= 0.57437635643333E+00
|
|
E( 4 )= -3.165741 eV Re[Sigma]= 0.99882718020996E+02 meV Im[Sigma]= 0.11864355959657E+02 meV Z= 0.63517214032955E+00 lam= 0.57437635643333E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.4000000 0.4000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -10.687066 eV Re[Sigma]= 0.46113239654113E+01 meV Im[Sigma]= 0.51146458848158E+02 meV Z= 0.30091691054656E+00 lam= 0.23231764814536E+01
|
|
E( 2 )= -9.655913 eV Re[Sigma]= 0.20289051436964E+02 meV Im[Sigma]= 0.71844339804332E+01 meV Z= 0.73810119986436E+00 lam= 0.35482776641438E+00
|
|
E( 3 )= -4.182100 eV Re[Sigma]= -0.35122125491196E+02 meV Im[Sigma]= 0.24220201280316E+01 meV Z= 0.89263423800575E+00 lam= 0.12027968166908E+00
|
|
E( 4 )= -4.182099 eV Re[Sigma]= -0.35122125491196E+02 meV Im[Sigma]= 0.24220201280316E+01 meV Z= 0.89263423800575E+00 lam= 0.12027968166908E+00
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.768897 eV Re[Sigma]= 0.21524030867883E+03 meV Im[Sigma]= 0.12826089854312E+03 meV Z= 0.20251317535589E+00 lam= 0.39379503246770E+01
|
|
E( 2 )= -8.935184 eV Re[Sigma]= 0.11264077757204E+03 meV Im[Sigma]= 0.23262988404505E+03 meV Z= 0.17781152931603E+00 lam= 0.46239322829437E+01
|
|
E( 3 )= -4.577183 eV Re[Sigma]= -0.22404626198757E+02 meV Im[Sigma]= 0.20046423347460E+02 meV Z= 0.61333236786243E+00 lam= 0.63043734914102E+00
|
|
E( 4 )= -4.577183 eV Re[Sigma]= -0.22404626198757E+02 meV Im[Sigma]= 0.20046423347460E+02 meV Z= 0.61333236786243E+00 lam= 0.63043734914102E+00
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -0.15711619938700E+02 -0.26121617074265E+02 0.14543493388565E+00 0.99278102595627E+00 0.72714665721749E-02
|
|
2 1 -0.15138164528252E+02 -0.31464537531519E+02 0.19887878469525E+00 0.99015473192839E+00 0.99431611586958E-02
|
|
3 1 -0.13563202128434E+02 -0.62187447946677E+02 0.14606855791763E+01 0.93213094128005E+00 0.72810648927444E-01
|
|
4 1 -0.11469168251791E+02 -0.50853848205536E+02 0.12057749598331E+01 0.94317952149021E+00 0.60243545597778E-01
|
|
5 1 -0.10687065683919E+02 0.46113239654113E+01 0.51146458848158E+02 0.30091691054656E+00 0.23231764814536E+01
|
|
6 1 -0.11768896727179E+02 0.21524030867883E+03 0.12826089854312E+03 0.20251317535589E+00 0.39379503246770E+01
|
|
|
|
1 2 -0.62814423499214E+00 0.45397029550507E+02 0.99196554437172E+00 0.95276257714795E+00 0.49579427220421E-01
|
|
2 2 -0.16740075876136E+01 -0.93093112069108E+02 0.28451583336248E+02 0.42565813694265E+00 0.13493031454365E+01
|
|
3 2 -0.44300972376859E+01 0.40400299266627E+03 0.40181616244993E+03 -0.18918028482909E+00 -0.62859630743415E+01
|
|
4 2 -0.78727790878969E+01 0.41354297744106E+02 0.14510457685465E+02 0.58297012408809E+00 0.71535376973949E+00
|
|
5 2 -0.96559126656061E+01 0.20289051436964E+02 0.71844339804332E+01 0.73810119986436E+00 0.35482776641438E+00
|
|
6 2 -0.89351839666953E+01 0.11264077757204E+03 0.23262988404505E+03 0.17781152931603E+00 0.46239322829437E+01
|
|
|
|
1 3 -0.62814423499173E+00 0.45397029550507E+02 0.99196554437172E+00 0.95276257714795E+00 0.49579427220421E-01
|
|
2 3 -0.98726019085688E+00 0.67611046872582E+02 0.18210080118079E+01 0.91666235247393E+00 0.90914225179152E-01
|
|
3 3 -0.19454216524849E+01 0.40328514664565E+02 0.32566756427140E+01 0.86025620297746E+00 0.16244439335498E+00
|
|
4 3 -0.31657417190143E+01 0.99882718020996E+02 0.11864355959657E+02 0.63517214032955E+00 0.57437635643333E+00
|
|
5 3 -0.41820996021844E+01 -0.35122125491196E+02 0.24220201280316E+01 0.89263423800575E+00 0.12027968166908E+00
|
|
6 3 -0.45771829245870E+01 -0.22404626198757E+02 0.20046423347460E+02 0.61333236786243E+00 0.63043734914102E+00
|
|
|
|
1 4 -0.62814423498756E+00 0.45397029550507E+02 0.99196554437172E+00 0.95276257714795E+00 0.49579427220421E-01
|
|
2 4 -0.98726002302485E+00 0.67611046872582E+02 0.18210080118079E+01 0.91666235247393E+00 0.90914225179152E-01
|
|
3 4 -0.19454212130974E+01 0.40328514664565E+02 0.32566756427140E+01 0.86025620297746E+00 0.16244439335498E+00
|
|
4 4 -0.31657412796272E+01 0.99882718020996E+02 0.11864355959657E+02 0.63517214032955E+00 0.57437635643333E+00
|
|
5 4 -0.41820994343533E+01 -0.35122125491196E+02 0.24220201280316E+01 0.89263423800575E+00 0.12027968166908E+00
|
|
6 4 -0.45771829245867E+01 -0.22404626198757E+02 0.20046423347460E+02 0.61333236786243E+00 0.63043734914102E+00
|
|
|
|
|
|
Full decomposition of the Allen-Heine-Cardona self-energy into the Fan/Debye-Waller
|
|
and active-space/rest-space contributions is written to file elself_wfpt_sup.#K
|
|
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 160Mb
|
|
VmPeak = 910Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
ep-int-ahc : 0.00s CPU 0.03s WALL ( 1 calls)
|
|
|
|
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 35 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 175 calls)
|
|
ephW2Bp : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
sthW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
rgd_blk_epw : 0.00s CPU 0.00s WALL ( 72 calls)
|
|
selfen_elec_ : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.02s CPU 0.25s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
|
|
% Since you used the [lwfpt] input, please consider also citing
|
|
J.-M. Lihm and C.-H. Park, PRX 11, 041053 (2021)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|