mirror of https://gitlab.com/QEF/q-e.git
528 lines
42 KiB
Plaintext
528 lines
42 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 23:55:44
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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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161037 MiB available memory on the printing compute node when the environment starts
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Reading input from epw22.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 0.02s 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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Band disentanglement is used: nbndsub = 8
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Computes the analytic long-range interaction for polar materials [lpolar]
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Construct the Wigner-Seitz cell using Wannier centers and atomic positions
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Number of WS vectors for electrons 25
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Number of WS vectors for phonons 25
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Number of WS vectors for electron-phonon 25
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Maximum number of cores for efficient parallelization 50
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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 -0.0054936
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Imposed simple ASR
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Finished reading ifcs
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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 = 160Mb
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VmPeak = 911Mb
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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 = 8 ebndmax = 18.992 eV
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Number of ep-matrix elements per pool : 768 ~= 6.00 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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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 13.000 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]= -0.24881011706361E+02 meV Im[Sigma]= 0.10633222976642E+00 meV Z= 0.99471183310312E+00 lam= 0.53162802742401E-02
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E( 2 )= -0.628144 eV Re[Sigma]= 0.36627775747430E+02 meV Im[Sigma]= 0.81960421342564E+00 meV Z= 0.96064263460709E+00 lam= 0.40969829960761E-01
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E( 3 )= -0.628144 eV Re[Sigma]= 0.36627775747430E+02 meV Im[Sigma]= 0.81960421342564E+00 meV Z= 0.96064263460709E+00 lam= 0.40969829960761E-01
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E( 4 )= -0.628144 eV Re[Sigma]= 0.36627775747430E+02 meV Im[Sigma]= 0.81960421342564E+00 meV Z= 0.96064263460709E+00 lam= 0.40969829960761E-01
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E( 5 )= 2.581173 eV Re[Sigma]= 0.11168302674124E+02 meV Im[Sigma]= 0.20996122855316E+01 meV Z= 0.90521248427467E+00 lam= 0.10471300094947E+00
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E( 6 )= 2.581173 eV Re[Sigma]= 0.11168302674124E+02 meV Im[Sigma]= 0.20996122855316E+01 meV Z= 0.90521248427467E+00 lam= 0.10471300094947E+00
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E( 7 )= 2.581173 eV Re[Sigma]= 0.11168302674124E+02 meV Im[Sigma]= 0.20996122855316E+01 meV Z= 0.90521248427467E+00 lam= 0.10471300094947E+00
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E( 8 )= 4.158319 eV Re[Sigma]= 0.75812958258801E+02 meV Im[Sigma]= 0.74807377275372E+02 meV Z= 0.35563518424868E+00 lam= 0.18118702656280E+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 )= -15.506602 eV Re[Sigma]= -0.26089545088611E+02 meV Im[Sigma]= 0.11943945923778E+00 meV Z= 0.99406399606111E+00 lam= 0.59714504925363E-02
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E( 2 )= -1.577813 eV Re[Sigma]= -0.19049162459501E+03 meV Im[Sigma]= 0.52652690811035E+02 meV Z= 0.29165071921906E+00 lam= 0.24287589026959E+01
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E( 3 )= -1.391625 eV Re[Sigma]= 0.10182048546242E+03 meV Im[Sigma]= 0.43105485843753E+01 meV Z= 0.82394854340364E+00 lam= 0.21366802333203E+00
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E( 4 )= -1.391625 eV Re[Sigma]= 0.10182048546242E+03 meV Im[Sigma]= 0.43105485843753E+01 meV Z= 0.82394854340364E+00 lam= 0.21366802333203E+00
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E( 5 )= 2.127448 eV Re[Sigma]= -0.35228186719422E+02 meV Im[Sigma]= 0.86205370262284E+02 meV Z= -0.10122344014622E+02 lam= -0.10987913469998E+01
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E( 6 )= 3.663894 eV Re[Sigma]= -0.37215776947916E+02 meV Im[Sigma]= 0.19177996386213E+01 meV Z= 0.91262996499242E+00 lam= 0.95734348376679E-01
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E( 7 )= 3.663894 eV Re[Sigma]= -0.37215776947916E+02 meV Im[Sigma]= 0.19177996386213E+01 meV Z= 0.91262996499242E+00 lam= 0.95734348376679E-01
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E( 8 )= 4.360972 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.20260433074575E+02 meV Z= 0.53641220189574E+00 lam= 0.86423798054162E+00
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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 )= -14.883639 eV Re[Sigma]= -0.31747334085623E+02 meV Im[Sigma]= 0.23434974068364E+00 meV Z= 0.98842284239352E+00 lam= 0.11712758052455E-01
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E( 2 )= -3.628993 eV Re[Sigma]= 0.60097620518285E+02 meV Im[Sigma]= 0.18267451140115E+02 meV Z= 0.54461137361206E+00 lam= 0.83617171519506E+00
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E( 3 )= -2.619699 eV Re[Sigma]= 0.28806891871900E+03 meV Im[Sigma]= 0.36919417283235E+02 meV Z= 0.36398669676020E+00 lam= 0.17473531557633E+01
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E( 4 )= -2.619699 eV Re[Sigma]= 0.28806891871900E+03 meV Im[Sigma]= 0.36919417283235E+02 meV Z= 0.36398669676020E+00 lam= 0.17473531557633E+01
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E( 5 )= 1.098598 eV Re[Sigma]= -0.47691891509438E+02 meV Im[Sigma]= 0.12815393843293E+01 meV Z= 0.93985340295390E+00 lam= 0.63995721946699E-01
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E( 6 )= 4.291173 eV Re[Sigma]= -0.83245626921792E+02 meV Im[Sigma]= 0.69124161227432E+02 meV Z= -0.76413831276288E+00 lam= -0.23086636061793E+01
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E( 7 )= 5.767733 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.19182206913142E+00 meV Z= 0.99050146255485E+00 lam= 0.95896248559251E-02
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E( 8 )= 5.767733 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.19182206913142E+00 meV Z= 0.99050146255485E+00 lam= 0.95896248559251E-02
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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 )= -13.861209 eV Re[Sigma]= -0.47910363943885E+02 meV Im[Sigma]= 0.12299401284514E+01 meV Z= 0.94222857421132E+00 lam= 0.61313599873619E-01
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E( 2 )= -5.883618 eV Re[Sigma]= -0.86912197681118E+01 meV Im[Sigma]= 0.14576329818617E+01 meV Z= 0.93216393305069E+00 lam= 0.72772679293973E-01
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E( 3 )= -3.663748 eV Re[Sigma]= 0.59855842739949E+02 meV Im[Sigma]= 0.53425089777335E+02 meV Z= 0.53039815491828E+00 lam= 0.88537609101237E+00
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E( 4 )= -3.663748 eV Re[Sigma]= 0.59855842739949E+02 meV Im[Sigma]= 0.53425089777335E+02 meV Z= 0.53039815491828E+00 lam= 0.88537609101237E+00
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E( 5 )= 0.192709 eV Re[Sigma]= -0.43308567444490E+02 meV Im[Sigma]= 0.52313739951465E+00 meV Z= 0.97451998800151E+00 lam= 0.26146217945451E-01
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E( 6 )= 3.465814 eV Re[Sigma]= -0.65466080743318E+02 meV Im[Sigma]= 0.54026782203120E+00 meV Z= 0.97372686201478E+00 lam= 0.26982040868069E-01
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E( 7 )= 7.974254 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.71847291092333E-01 meV Z= 0.99642061667184E+00 lam= 0.35922413369078E-02
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E( 8 )= 7.974254 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.71847291092333E-01 meV Z= 0.99642061667184E+00 lam= 0.35922413369078E-02
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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 )= -12.591641 eV Re[Sigma]= -0.56476804280203E+01 meV Im[Sigma]= 0.11347035613894E+01 meV Z= 0.94640459858722E+00 lam= 0.56630537819434E-01
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E( 2 )= -7.883652 eV Re[Sigma]= 0.32088233094329E+02 meV Im[Sigma]= 0.89983077480970E+00 meV Z= 0.95698341443661E+00 lam= 0.44950189224247E-01
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E( 3 )= -4.343054 eV Re[Sigma]= -0.11129797943862E+02 meV Im[Sigma]= 0.93127874722343E+00 meV Z= 0.95556523375034E+00 lam= 0.46501028585208E-01
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E( 4 )= -4.343054 eV Re[Sigma]= -0.11129797943862E+02 meV Im[Sigma]= 0.93127874722343E+00 meV Z= 0.95556523375034E+00 lam= 0.46501028585208E-01
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E( 5 )= 0.019526 eV Re[Sigma]= -0.33365284311594E+02 meV Im[Sigma]= 0.64754916764072E+00 meV Z= 0.96864667897070E+00 lam= 0.32368170675620E-01
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E( 6 )= 2.101380 eV Re[Sigma]= -0.34235318603165E+02 meV Im[Sigma]= 0.18034942611407E+02 meV Z= 0.55482484270046E+00 lam= 0.80237062769714E+00
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E( 7 )= 9.658716 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.45202921591010E-01 meV Z= 0.99774498930764E+00 lam= 0.22601072583972E-02
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E( 8 )= 9.658716 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.45202921591010E-01 meV Z= 0.99774498930764E+00 lam= 0.22601072583972E-02
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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]= 0.50487566839543E+02 meV Im[Sigma]= 0.15791564675814E+02 meV Z= 0.58355392451066E+00 lam= 0.71363769138997E+00
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E( 2 )= -8.935184 eV Re[Sigma]= 0.10864378110968E+03 meV Im[Sigma]= 0.34752430037630E+02 meV Z= 0.48691244508331E+00 lam= 0.10537573235141E+01
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E( 3 )= -4.577183 eV Re[Sigma]= 0.41234767707753E+02 meV Im[Sigma]= 0.16722022499061E+02 meV Z= 0.61275721985914E+00 lam= 0.63196771509258E+00
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E( 4 )= -4.577183 eV Re[Sigma]= 0.41234767707753E+02 meV Im[Sigma]= 0.16722022499061E+02 meV Z= 0.61275721985914E+00 lam= 0.63196771509258E+00
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E( 5 )= 0.741993 eV Re[Sigma]= -0.23231461271147E+03 meV Im[Sigma]= 0.94055645443049E+02 meV Z= 0.25759515007489E+00 lam= 0.28820606665509E+01
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E( 6 )= 0.771914 eV Re[Sigma]= -0.38095100191910E+03 meV Im[Sigma]= 0.92331433307248E+02 meV Z= 0.20642010948936E+00 lam= 0.38444892431933E+01
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E( 7 )= 10.292053 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.54895413378845E-01 meV Z= 0.99726278740899E+00 lam= 0.27447254881758E-02
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E( 8 )= 10.292053 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.54895413378845E-01 meV Z= 0.99726278740899E+00 lam= 0.27447254881758E-02
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-------------------------------------------------------------------
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1 1 -0.15711619938700E+02 -0.24881011706361E+02 0.10633222976642E+00 0.99471183310312E+00 0.53162802742401E-02
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2 1 -0.15506601608818E+02 -0.26089545088611E+02 0.11943945923778E+00 0.99406399606111E+00 0.59714504925363E-02
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3 1 -0.14883639016534E+02 -0.31747334085623E+02 0.23434974068364E+00 0.98842284239352E+00 0.11712758052455E-01
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4 1 -0.13861208513993E+02 -0.47910363943885E+02 0.12299401284514E+01 0.94222857421132E+00 0.61313599873619E-01
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5 1 -0.12591641126600E+02 -0.56476804280203E+01 0.11347035613894E+01 0.94640459858722E+00 0.56630537819434E-01
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6 1 -0.11768896727179E+02 0.50487566839543E+02 0.15791564675814E+02 0.58355392451066E+00 0.71363769138997E+00
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1 2 -0.62814423500993E+00 0.36627775747430E+02 0.81960421342564E+00 0.96064263460709E+00 0.40969829960761E-01
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2 2 -0.15778126788908E+01 -0.19049162459501E+03 0.52652690811035E+02 0.29165071921906E+00 0.24287589026959E+01
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3 2 -0.36289934002837E+01 0.60097620518285E+02 0.18267451140115E+02 0.54461137361206E+00 0.83617171519506E+00
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4 2 -0.58836175831960E+01 -0.86912197681118E+01 0.14576329818617E+01 0.93216393305069E+00 0.72772679293973E-01
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5 2 -0.78836520032120E+01 0.32088233094329E+02 0.89983077480970E+00 0.95698341443661E+00 0.44950189224247E-01
|
|
6 2 -0.89351839666953E+01 0.10864378110968E+03 0.34752430037630E+02 0.48691244508331E+00 0.10537573235141E+01
|
|
|
|
1 3 -0.62814423500989E+00 0.36627775747430E+02 0.81960421342564E+00 0.96064263460709E+00 0.40969829960761E-01
|
|
2 3 -0.13916252565041E+01 0.10182048546242E+03 0.43105485843753E+01 0.82394854340364E+00 0.21366802333203E+00
|
|
3 3 -0.26196992382176E+01 0.28806891871900E+03 0.36919417283235E+02 0.36398669676020E+00 0.17473531557633E+01
|
|
4 3 -0.36637480354245E+01 0.59855842739949E+02 0.53425089777335E+02 0.53039815491828E+00 0.88537609101237E+00
|
|
5 3 -0.43430543818532E+01 -0.11129797943862E+02 0.93127874722343E+00 0.95556523375034E+00 0.46501028585208E-01
|
|
6 3 -0.45771829245870E+01 0.41234767707753E+02 0.16722022499061E+02 0.61275721985914E+00 0.63196771509258E+00
|
|
|
|
1 4 -0.62814423500984E+00 0.36627775747430E+02 0.81960421342564E+00 0.96064263460709E+00 0.40969829960761E-01
|
|
2 4 -0.13916252544015E+01 0.10182048546242E+03 0.43105485843753E+01 0.82394854340364E+00 0.21366802333203E+00
|
|
3 4 -0.26196992329478E+01 0.28806891871900E+03 0.36919417283235E+02 0.36398669676020E+00 0.17473531557633E+01
|
|
4 4 -0.36637480287104E+01 0.59855842739949E+02 0.53425089777335E+02 0.53039815491828E+00 0.88537609101237E+00
|
|
5 4 -0.43430543771564E+01 -0.11129797943862E+02 0.93127874722343E+00 0.95556523375034E+00 0.46501028585208E-01
|
|
6 4 -0.45771829245870E+01 0.41234767707753E+02 0.16722022499061E+02 0.61275721985914E+00 0.63196771509258E+00
|
|
|
|
1 5 0.25811725759214E+01 0.11168302674124E+02 0.20996122855316E+01 0.90521248427467E+00 0.10471300094947E+00
|
|
2 5 0.21274476036446E+01 -0.35228186719422E+02 0.86205370262284E+02 -0.10122344014622E+02 -0.10987913469998E+01
|
|
3 5 0.10985984118468E+01 -0.47691891509438E+02 0.12815393843293E+01 0.93985340295390E+00 0.63995721946699E-01
|
|
4 5 0.19270943105527E+00 -0.43308567444490E+02 0.52313739951465E+00 0.97451998800151E+00 0.26146217945451E-01
|
|
5 5 0.19526441874125E-01 -0.33365284311594E+02 0.64754916764072E+00 0.96864667897070E+00 0.32368170675620E-01
|
|
6 5 0.74199296350278E+00 -0.23231461271147E+03 0.94055645443049E+02 0.25759515007489E+00 0.28820606665509E+01
|
|
|
|
1 6 0.25811725759215E+01 0.11168302674124E+02 0.20996122855316E+01 0.90521248427467E+00 0.10471300094947E+00
|
|
2 6 0.36638935674455E+01 -0.37215776947916E+02 0.19177996386213E+01 0.91262996499242E+00 0.95734348376679E-01
|
|
3 6 0.42911734505542E+01 -0.83245626921792E+02 0.69124161227432E+02 -0.76413831276288E+00 -0.23086636061793E+01
|
|
4 6 0.34658139172867E+01 -0.65466080743318E+02 0.54026782203120E+00 0.97372686201478E+00 0.26982040868069E-01
|
|
5 6 0.21013795366031E+01 -0.34235318603165E+02 0.18034942611407E+02 0.55482484270046E+00 0.80237062769714E+00
|
|
6 6 0.77191442612989E+00 -0.38095100191910E+03 0.92331433307248E+02 0.20642010948936E+00 0.38444892431933E+01
|
|
|
|
1 7 0.25811725759215E+01 0.11168302674124E+02 0.20996122855316E+01 0.90521248427467E+00 0.10471300094947E+00
|
|
2 7 0.36638935678226E+01 -0.37215776947916E+02 0.19177996386213E+01 0.91262996499242E+00 0.95734348376679E-01
|
|
3 7 0.57677325657233E+01 0.00000000000000E+00 0.19182206913142E+00 0.99050146255485E+00 0.95896248559251E-02
|
|
4 7 0.79742543046462E+01 0.00000000000000E+00 0.71847291092333E-01 0.99642061667184E+00 0.35922413369078E-02
|
|
5 7 0.96587163665154E+01 0.00000000000000E+00 0.45202921591010E-01 0.99774498930764E+00 0.22601072583972E-02
|
|
6 7 0.10292052731670E+02 0.00000000000000E+00 0.54895413378845E-01 0.99726278740899E+00 0.27447254881758E-02
|
|
|
|
1 8 0.41583186821128E+01 0.75812958258801E+02 0.74807377275372E+02 0.35563518424868E+00 0.18118702656280E+01
|
|
2 8 0.43609719214419E+01 0.00000000000000E+00 0.20260433074575E+02 0.53641220189574E+00 0.86423798054162E+00
|
|
3 8 0.57677325680302E+01 0.00000000000000E+00 0.19182206913142E+00 0.99050146255485E+00 0.95896248559251E-02
|
|
4 8 0.79742543084597E+01 0.00000000000000E+00 0.71847291092333E-01 0.99642061667184E+00 0.35922413369078E-02
|
|
5 8 0.96587163694112E+01 0.00000000000000E+00 0.45202921591010E-01 0.99774498930764E+00 0.22601072583972E-02
|
|
6 8 0.10292052731670E+02 0.00000000000000E+00 0.54895413378845E-01 0.99726278740899E+00 0.27447254881758E-02
|
|
|
|
|
|
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
|
|
|
|
|
|
Temperature: 600.000K
|
|
WARNING: only the eigenstates within the Fermi window are meaningful
|
|
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.711620 eV Re[Sigma]= -0.42184370080296E+02 meV Im[Sigma]= 0.21641273892180E+00 meV Z= 0.98929571338280E+00 lam= 0.10820108156136E-01
|
|
E( 2 )= -0.628144 eV Re[Sigma]= 0.42928198947844E+02 meV Im[Sigma]= 0.21298113288287E+01 meV Z= 0.90378123622225E+00 lam= 0.10646244901027E+00
|
|
E( 3 )= -0.628144 eV Re[Sigma]= 0.42928198947844E+02 meV Im[Sigma]= 0.21298113288287E+01 meV Z= 0.90378123622225E+00 lam= 0.10646244901027E+00
|
|
E( 4 )= -0.628144 eV Re[Sigma]= 0.42928198947844E+02 meV Im[Sigma]= 0.21298113288287E+01 meV Z= 0.90378123622225E+00 lam= 0.10646244901027E+00
|
|
E( 5 )= 2.581173 eV Re[Sigma]= 0.38756598091095E+02 meV Im[Sigma]= 0.34563937102651E+01 meV Z= 0.85292709152622E+00 lam= 0.17243315394122E+00
|
|
E( 6 )= 2.581173 eV Re[Sigma]= 0.38756598091095E+02 meV Im[Sigma]= 0.34563937102651E+01 meV Z= 0.85292709152622E+00 lam= 0.17243315394122E+00
|
|
E( 7 )= 2.581173 eV Re[Sigma]= 0.38756598091095E+02 meV Im[Sigma]= 0.34563937102651E+01 meV Z= 0.85292709152622E+00 lam= 0.17243315394122E+00
|
|
E( 8 )= 4.158319 eV Re[Sigma]= 0.51226998394129E+02 meV Im[Sigma]= 0.96920748866066E+02 meV Z= 0.29189747590011E+00 lam= 0.24258603878514E+01
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 2 coord.: 0.1000000 0.1000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.506602 eV Re[Sigma]= -0.45067194843348E+02 meV Im[Sigma]= 0.23672088875326E+00 meV Z= 0.98830322828349E+00 lam= 0.11835205412438E-01
|
|
E( 2 )= -1.577813 eV Re[Sigma]= -0.21211843862658E+03 meV Im[Sigma]= 0.66725905308791E+02 meV Z= 0.24476086495154E+00 lam= 0.30856204695877E+01
|
|
E( 3 )= -1.391625 eV Re[Sigma]= 0.19801326481169E+03 meV Im[Sigma]= 0.11950248510281E+02 meV Z= 0.63603261518699E+00 lam= 0.57224641649234E+00
|
|
E( 4 )= -1.391625 eV Re[Sigma]= 0.19801326481169E+03 meV Im[Sigma]= 0.11950248510281E+02 meV Z= 0.63603261518699E+00 lam= 0.57224641649234E+00
|
|
E( 5 )= 2.127448 eV Re[Sigma]= 0.53435719454552E+01 meV Im[Sigma]= 0.17434850122838E+03 meV Z= -0.16450439737216E+01 lam= -0.16078864856954E+01
|
|
E( 6 )= 3.663894 eV Re[Sigma]= -0.80024102046836E+02 meV Im[Sigma]= 0.43148454495982E+01 meV Z= 0.82283928969241E+00 lam= 0.21530414569025E+00
|
|
E( 7 )= 3.663894 eV Re[Sigma]= -0.80024102046836E+02 meV Im[Sigma]= 0.43148454495982E+01 meV Z= 0.82283928969241E+00 lam= 0.21530414569025E+00
|
|
E( 8 )= 4.360972 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.29474421183903E+02 meV Z= 0.43844018587914E+00 lam= 0.12808128273982E+01
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 3 coord.: 0.2000000 0.2000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.883639 eV Re[Sigma]= -0.56198777230435E+02 meV Im[Sigma]= 0.42707062896656E+00 meV Z= 0.97910002308578E+00 lam= 0.21346110123000E-01
|
|
E( 2 )= -3.628993 eV Re[Sigma]= 0.10614351890973E+03 meV Im[Sigma]= 0.96981983923310E+02 meV Z= 0.58754849617713E+00 lam= 0.70198716617687E+00
|
|
E( 3 )= -2.619699 eV Re[Sigma]= 0.60608033905012E+03 meV Im[Sigma]= 0.37153964111989E+03 meV Z= 0.21158511311655E+00 lam= 0.37262304293079E+01
|
|
E( 4 )= -2.619699 eV Re[Sigma]= 0.60608033905012E+03 meV Im[Sigma]= 0.37153964111989E+03 meV Z= 0.21158511311655E+00 lam= 0.37262304293079E+01
|
|
E( 5 )= 1.098598 eV Re[Sigma]= -0.70878015042318E+02 meV Im[Sigma]= 0.23208648959243E+01 meV Z= 0.89614766289972E+00 lam= 0.11588752769185E+00
|
|
E( 6 )= 4.291173 eV Re[Sigma]= -0.22182175735576E+03 meV Im[Sigma]= 0.96065507133403E+02 meV Z= -0.58763050900648E+00 lam= -0.27017496278243E+01
|
|
E( 7 )= 5.767733 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.39290028642813E+00 meV Z= 0.98073613195231E+00 lam= 0.19642253833704E-01
|
|
E( 8 )= 5.767733 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.39290028642813E+00 meV Z= 0.98073613195231E+00 lam= 0.19642253833704E-01
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.3000000 0.3000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.861209 eV Re[Sigma]= -0.82534717625962E+02 meV Im[Sigma]= 0.20067565187473E+01 meV Z= 0.90903521604570E+00 lam= 0.10006739271334E+00
|
|
E( 2 )= -5.883618 eV Re[Sigma]= 0.30698151649063E+02 meV Im[Sigma]= 0.26964919792824E+01 meV Z= 0.88133765214193E+00 lam= 0.13463891797846E+00
|
|
E( 3 )= -3.663748 eV Re[Sigma]= 0.64199137458606E+02 meV Im[Sigma]= 0.93622501081472E+02 meV Z= 0.53743074466786E+00 lam= 0.86070486275962E+00
|
|
E( 4 )= -3.663748 eV Re[Sigma]= 0.64199137458606E+02 meV Im[Sigma]= 0.93622501081472E+02 meV Z= 0.53743074466786E+00 lam= 0.86070486275962E+00
|
|
E( 5 )= 0.192709 eV Re[Sigma]= -0.55909175675727E+02 meV Im[Sigma]= 0.11417768925099E+01 meV Z= 0.94601248330573E+00 lam= 0.57068503478530E-01
|
|
E( 6 )= 3.465814 eV Re[Sigma]= -0.16917555441114E+03 meV Im[Sigma]= 0.14282725324069E+01 meV Z= 0.93342330868610E+00 lam= 0.71325293352293E-01
|
|
E( 7 )= 7.974254 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.14568022891817E+00 meV Z= 0.99276889197319E+00 lam= 0.72837778110011E-02
|
|
E( 8 )= 7.974254 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.14568022891817E+00 meV Z= 0.99276889197319E+00 lam= 0.72837778110011E-02
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.4000000 0.4000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.591641 eV Re[Sigma]= -0.73106611889073E+01 meV Im[Sigma]= 0.21951268988333E+01 meV Z= 0.90129156033335E+00 lam= 0.10951887714354E+00
|
|
E( 2 )= -7.883652 eV Re[Sigma]= 0.90831781074443E+02 meV Im[Sigma]= 0.20252918555930E+01 meV Z= 0.90813326209354E+00 lam= 0.10115997479784E+00
|
|
E( 3 )= -4.343054 eV Re[Sigma]= 0.30868551772792E+01 meV Im[Sigma]= 0.20093368650255E+01 meV Z= 0.90884687288902E+00 lam= 0.10029536309150E+00
|
|
E( 4 )= -4.343054 eV Re[Sigma]= 0.30868551772792E+01 meV Im[Sigma]= 0.20093368650255E+01 meV Z= 0.90884687288902E+00 lam= 0.10029536309150E+00
|
|
E( 5 )= 0.019526 eV Re[Sigma]= -0.33409393332190E+02 meV Im[Sigma]= 0.16551003073902E+01 meV Z= 0.92358889528932E+00 lam= 0.82732810128408E-01
|
|
E( 6 )= 2.101380 eV Re[Sigma]= -0.46449477887184E+02 meV Im[Sigma]= 0.10451888473161E+03 meV Z= 0.82788460753335E+00 lam= 0.20789780471877E+00
|
|
E( 7 )= 9.658716 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.10112172359914E+00 meV Z= 0.99496943563583E+00 lam= 0.50559988920231E-02
|
|
E( 8 )= 9.658716 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.10112172359914E+00 meV Z= 0.99496943563583E+00 lam= 0.50559988920231E-02
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.768897 eV Re[Sigma]= 0.37696319366471E+02 meV Im[Sigma]= 0.23133496214373E+02 meV Z= 0.48857692203427E+00 lam= 0.10467606120984E+01
|
|
E( 2 )= -8.935184 eV Re[Sigma]= 0.15498875357488E+03 meV Im[Sigma]= 0.95604229024660E+02 meV Z= 0.25841501365182E+00 lam= 0.28697441989472E+01
|
|
E( 3 )= -4.577183 eV Re[Sigma]= 0.48799850604070E+02 meV Im[Sigma]= 0.34690813287191E+02 meV Z= 0.45938988110849E+00 lam= 0.11768002324889E+01
|
|
E( 4 )= -4.577183 eV Re[Sigma]= 0.48799850604070E+02 meV Im[Sigma]= 0.34690813287191E+02 meV Z= 0.45938988110849E+00 lam= 0.11768002324889E+01
|
|
E( 5 )= 0.741993 eV Re[Sigma]= -0.23631130100694E+03 meV Im[Sigma]= 0.25983557664594E+03 meV Z= 0.11410769294615E+00 lam= 0.77636510228271E+01
|
|
E( 6 )= 0.771914 eV Re[Sigma]= -0.41713817508530E+03 meV Im[Sigma]= 0.13060109242957E+03 meV Z= 0.15523008551686E+00 lam= 0.54420501777756E+01
|
|
E( 7 )= 10.292053 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.11580915505024E+00 meV Z= 0.99424297015941E+00 lam= 0.57903651455176E-02
|
|
E( 8 )= 10.292053 eV Re[Sigma]= 0.00000000000000E+00 meV Im[Sigma]= 0.11580915505024E+00 meV Z= 0.99424297015941E+00 lam= 0.57903651455176E-02
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -0.15711619938700E+02 -0.42184370080296E+02 0.21641273892180E+00 0.98929571338280E+00 0.10820108156136E-01
|
|
2 1 -0.15506601608818E+02 -0.45067194843348E+02 0.23672088875326E+00 0.98830322828349E+00 0.11835205412438E-01
|
|
3 1 -0.14883639016534E+02 -0.56198777230435E+02 0.42707062896656E+00 0.97910002308578E+00 0.21346110123000E-01
|
|
4 1 -0.13861208513993E+02 -0.82534717625962E+02 0.20067565187473E+01 0.90903521604570E+00 0.10006739271334E+00
|
|
5 1 -0.12591641126600E+02 -0.73106611889073E+01 0.21951268988333E+01 0.90129156033335E+00 0.10951887714354E+00
|
|
6 1 -0.11768896727179E+02 0.37696319366471E+02 0.23133496214373E+02 0.48857692203427E+00 0.10467606120984E+01
|
|
|
|
1 2 -0.62814423500993E+00 0.42928198947844E+02 0.21298113288287E+01 0.90378123622225E+00 0.10646244901027E+00
|
|
2 2 -0.15778126788908E+01 -0.21211843862658E+03 0.66725905308791E+02 0.24476086495154E+00 0.30856204695877E+01
|
|
3 2 -0.36289934002837E+01 0.10614351890973E+03 0.96981983923310E+02 0.58754849617713E+00 0.70198716617687E+00
|
|
4 2 -0.58836175831960E+01 0.30698151649063E+02 0.26964919792824E+01 0.88133765214193E+00 0.13463891797846E+00
|
|
5 2 -0.78836520032120E+01 0.90831781074443E+02 0.20252918555930E+01 0.90813326209354E+00 0.10115997479784E+00
|
|
6 2 -0.89351839666953E+01 0.15498875357488E+03 0.95604229024660E+02 0.25841501365182E+00 0.28697441989472E+01
|
|
|
|
1 3 -0.62814423500989E+00 0.42928198947844E+02 0.21298113288287E+01 0.90378123622225E+00 0.10646244901027E+00
|
|
2 3 -0.13916252565041E+01 0.19801326481169E+03 0.11950248510281E+02 0.63603261518699E+00 0.57224641649234E+00
|
|
3 3 -0.26196992382176E+01 0.60608033905012E+03 0.37153964111989E+03 0.21158511311655E+00 0.37262304293079E+01
|
|
4 3 -0.36637480354245E+01 0.64199137458606E+02 0.93622501081472E+02 0.53743074466786E+00 0.86070486275962E+00
|
|
5 3 -0.43430543818532E+01 0.30868551772792E+01 0.20093368650255E+01 0.90884687288902E+00 0.10029536309150E+00
|
|
6 3 -0.45771829245870E+01 0.48799850604070E+02 0.34690813287191E+02 0.45938988110849E+00 0.11768002324889E+01
|
|
|
|
1 4 -0.62814423500984E+00 0.42928198947844E+02 0.21298113288287E+01 0.90378123622225E+00 0.10646244901027E+00
|
|
2 4 -0.13916252544015E+01 0.19801326481169E+03 0.11950248510281E+02 0.63603261518699E+00 0.57224641649234E+00
|
|
3 4 -0.26196992329478E+01 0.60608033905012E+03 0.37153964111989E+03 0.21158511311655E+00 0.37262304293079E+01
|
|
4 4 -0.36637480287104E+01 0.64199137458606E+02 0.93622501081472E+02 0.53743074466786E+00 0.86070486275962E+00
|
|
5 4 -0.43430543771564E+01 0.30868551772792E+01 0.20093368650255E+01 0.90884687288902E+00 0.10029536309150E+00
|
|
6 4 -0.45771829245870E+01 0.48799850604070E+02 0.34690813287191E+02 0.45938988110849E+00 0.11768002324889E+01
|
|
|
|
1 5 0.25811725759214E+01 0.38756598091095E+02 0.34563937102651E+01 0.85292709152622E+00 0.17243315394122E+00
|
|
2 5 0.21274476036446E+01 0.53435719454552E+01 0.17434850122838E+03 -0.16450439737216E+01 -0.16078864856954E+01
|
|
3 5 0.10985984118468E+01 -0.70878015042318E+02 0.23208648959243E+01 0.89614766289972E+00 0.11588752769185E+00
|
|
4 5 0.19270943105527E+00 -0.55909175675727E+02 0.11417768925099E+01 0.94601248330573E+00 0.57068503478530E-01
|
|
5 5 0.19526441874125E-01 -0.33409393332190E+02 0.16551003073902E+01 0.92358889528932E+00 0.82732810128408E-01
|
|
6 5 0.74199296350278E+00 -0.23631130100694E+03 0.25983557664594E+03 0.11410769294615E+00 0.77636510228271E+01
|
|
|
|
1 6 0.25811725759215E+01 0.38756598091095E+02 0.34563937102651E+01 0.85292709152622E+00 0.17243315394122E+00
|
|
2 6 0.36638935674455E+01 -0.80024102046836E+02 0.43148454495982E+01 0.82283928969241E+00 0.21530414569025E+00
|
|
3 6 0.42911734505542E+01 -0.22182175735576E+03 0.96065507133403E+02 -0.58763050900648E+00 -0.27017496278243E+01
|
|
4 6 0.34658139172867E+01 -0.16917555441114E+03 0.14282725324069E+01 0.93342330868610E+00 0.71325293352293E-01
|
|
5 6 0.21013795366031E+01 -0.46449477887184E+02 0.10451888473161E+03 0.82788460753335E+00 0.20789780471877E+00
|
|
6 6 0.77191442612989E+00 -0.41713817508530E+03 0.13060109242957E+03 0.15523008551686E+00 0.54420501777756E+01
|
|
|
|
1 7 0.25811725759215E+01 0.38756598091095E+02 0.34563937102651E+01 0.85292709152622E+00 0.17243315394122E+00
|
|
2 7 0.36638935678226E+01 -0.80024102046836E+02 0.43148454495982E+01 0.82283928969241E+00 0.21530414569025E+00
|
|
3 7 0.57677325657233E+01 0.00000000000000E+00 0.39290028642813E+00 0.98073613195231E+00 0.19642253833704E-01
|
|
4 7 0.79742543046462E+01 0.00000000000000E+00 0.14568022891817E+00 0.99276889197319E+00 0.72837778110011E-02
|
|
5 7 0.96587163665154E+01 0.00000000000000E+00 0.10112172359914E+00 0.99496943563583E+00 0.50559988920231E-02
|
|
6 7 0.10292052731670E+02 0.00000000000000E+00 0.11580915505024E+00 0.99424297015941E+00 0.57903651455176E-02
|
|
|
|
1 8 0.41583186821128E+01 0.51226998394129E+02 0.96920748866066E+02 0.29189747590011E+00 0.24258603878514E+01
|
|
2 8 0.43609719214419E+01 0.00000000000000E+00 0.29474421183903E+02 0.43844018587914E+00 0.12808128273982E+01
|
|
3 8 0.57677325680302E+01 0.00000000000000E+00 0.39290028642813E+00 0.98073613195231E+00 0.19642253833704E-01
|
|
4 8 0.79742543084597E+01 0.00000000000000E+00 0.14568022891817E+00 0.99276889197319E+00 0.72837778110011E-02
|
|
5 8 0.96587163694112E+01 0.00000000000000E+00 0.10112172359914E+00 0.99496943563583E+00 0.50559988920231E-02
|
|
6 8 0.10292052731670E+02 0.00000000000000E+00 0.11580915505024E+00 0.99424297015941E+00 0.57903651455176E-02
|
|
|
|
|
|
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 = 163Mb
|
|
VmPeak = 911Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
ep-int-ahc : 0.01s CPU 0.04s WALL ( 1 calls)
|
|
|
|
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 80 calls)
|
|
ephW2Bp : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 82 calls)
|
|
sthW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
vmeW2B : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
rgd_blk_epw : 0.00s CPU 0.00s WALL ( 34 calls)
|
|
selfen_elec_ : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.04s CPU 0.25s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
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|
|
===============================================================================
|
|
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.
|
|
===============================================================================
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|