mirror of https://gitlab.com/QEF/q-e.git
522 lines
32 KiB
Plaintext
522 lines
32 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 13:58:16
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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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33055 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 0.00s 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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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 -0.0055063
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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 = 56Mb
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VmPeak = 3746Mb
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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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===================================================================
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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 13.000 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 13.000 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]= -24.880641 meV Im[Sigma]= 0.106329 meV
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E( 2 )= -0.6281 eV Re[Sigma]= 36.627442 meV Im[Sigma]= 0.819588 meV
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E( 3 )= -0.6281 eV Re[Sigma]= 36.627442 meV Im[Sigma]= 0.819588 meV
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E( 4 )= -0.6281 eV Re[Sigma]= 36.627442 meV Im[Sigma]= 0.819588 meV
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E( 5 )= 2.5812 eV Re[Sigma]= 11.168027 meV Im[Sigma]= 2.099584 meV
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E( 6 )= 2.5812 eV Re[Sigma]= 11.168027 meV Im[Sigma]= 2.099584 meV
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E( 7 )= 2.5812 eV Re[Sigma]= 11.168027 meV Im[Sigma]= 2.099584 meV
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E( 8 )= 4.1583 eV Re[Sigma]= 75.814254 meV Im[Sigma]= 74.807557 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 )= -15.5066 eV Re[Sigma]= -26.088897 meV Im[Sigma]= 0.119435 meV
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E( 2 )= -1.5778 eV Re[Sigma]= -190.492955 meV Im[Sigma]= 52.652223 meV
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E( 3 )= -1.3916 eV Re[Sigma]= 101.818909 meV Im[Sigma]= 4.310471 meV
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E( 4 )= -1.3916 eV Re[Sigma]= 101.818909 meV Im[Sigma]= 4.310471 meV
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E( 5 )= 2.1274 eV Re[Sigma]= -35.225334 meV Im[Sigma]= 86.203315 meV
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E( 6 )= 3.6639 eV Re[Sigma]= -37.220351 meV Im[Sigma]= 1.917778 meV
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E( 7 )= 3.6639 eV Re[Sigma]= -37.220351 meV Im[Sigma]= 1.917778 meV
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E( 8 )= 4.3610 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 20.260430 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 )= -14.8836 eV Re[Sigma]= -31.746560 meV Im[Sigma]= 0.234344 meV
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E( 2 )= -3.6290 eV Re[Sigma]= 60.103950 meV Im[Sigma]= 18.269648 meV
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E( 3 )= -2.6197 eV Re[Sigma]= 288.053670 meV Im[Sigma]= 36.916332 meV
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E( 4 )= -2.6197 eV Re[Sigma]= 288.053670 meV Im[Sigma]= 36.916332 meV
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E( 5 )= 1.0986 eV Re[Sigma]= -47.699901 meV Im[Sigma]= 1.281682 meV
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E( 6 )= 4.2912 eV Re[Sigma]= -83.242918 meV Im[Sigma]= 69.122446 meV
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E( 7 )= 5.7677 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.191819 meV
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E( 8 )= 5.7677 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.191819 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 )= -13.8612 eV Re[Sigma]= -47.908399 meV Im[Sigma]= 1.229891 meV
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E( 2 )= -5.8836 eV Re[Sigma]= -8.687892 meV Im[Sigma]= 1.457490 meV
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E( 3 )= -3.6637 eV Re[Sigma]= 59.844099 meV Im[Sigma]= 53.425253 meV
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E( 4 )= -3.6637 eV Re[Sigma]= 59.844099 meV Im[Sigma]= 53.425253 meV
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E( 5 )= 0.1927 eV Re[Sigma]= -43.314305 meV Im[Sigma]= 0.523160 meV
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E( 6 )= 3.4658 eV Re[Sigma]= -65.458141 meV Im[Sigma]= 0.540331 meV
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E( 7 )= 7.9743 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.071844 meV
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E( 8 )= 7.9743 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.071844 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 )= -12.5916 eV Re[Sigma]= -5.648488 meV Im[Sigma]= 1.134622 meV
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E( 2 )= -7.8837 eV Re[Sigma]= 32.087874 meV Im[Sigma]= 0.899807 meV
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E( 3 )= -4.3431 eV Re[Sigma]= -11.128418 meV Im[Sigma]= 0.931287 meV
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E( 4 )= -4.3431 eV Re[Sigma]= -11.128418 meV Im[Sigma]= 0.931287 meV
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E( 5 )= 0.0195 eV Re[Sigma]= -33.370908 meV Im[Sigma]= 0.647575 meV
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E( 6 )= 2.1014 eV Re[Sigma]= -34.223542 meV Im[Sigma]= 18.034921 meV
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E( 7 )= 9.6587 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.045202 meV
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E( 8 )= 9.6587 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.045202 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]= 50.483362 meV Im[Sigma]= 15.790378 meV
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E( 2 )= -8.9352 eV Re[Sigma]= 108.641289 meV Im[Sigma]= 34.751322 meV
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E( 3 )= -4.5772 eV Re[Sigma]= 41.235255 meV Im[Sigma]= 16.722857 meV
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E( 4 )= -4.5772 eV Re[Sigma]= 41.235255 meV Im[Sigma]= 16.722857 meV
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E( 5 )= 0.7420 eV Re[Sigma]= -232.308641 meV Im[Sigma]= 94.050895 meV
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E( 6 )= 0.7719 eV Re[Sigma]= -380.939653 meV Im[Sigma]= 92.327817 meV
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E( 7 )= 10.2921 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.054895 meV
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E( 8 )= 10.2921 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.054895 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 -29.972727 0.106329 6.082563 45.967983 -46.958459
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2 1 -6.806602 -29.934811 0.119435 6.084685 48.500390 -50.739160
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3 1 -6.183639 -33.727527 0.234344 4.214261 60.710587 -62.943881
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4 1 -5.161209 -48.595484 1.229891 4.777658 79.304735 -83.395309
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5 1 -3.891641 -5.758273 1.134622 3.874272 97.896010 -101.660498
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6 1 -3.068897 50.436139 15.790378 1.577610 105.251156 -106.781543
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1 2 8.071856 14.720429 0.819588 24.963191 410.384468 -413.440645
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2 2 7.122187 -199.363201 52.652223 11.585877 351.250425 -353.966056
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3 2 5.071006 53.562926 18.269648 4.753608 228.662396 -226.874981
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4 2 2.816382 -14.607800 1.457490 4.474552 129.803133 -128.357776
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5 2 0.816348 25.758220 0.899807 6.938094 89.417995 -90.026436
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6 2 -0.235184 101.682186 34.751322 10.176032 83.748976 -86.965905
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1 3 8.071856 14.720429 0.819588 24.963191 410.384468 -413.440645
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2 3 7.308374 83.346620 4.310471 8.088951 367.542515 -357.159176
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3 3 6.080300 275.349684 36.916332 16.165655 300.758566 -304.220235
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4 3 5.036251 50.168340 53.425253 18.039507 269.327258 -277.691007
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5 3 4.356945 -19.488382 0.931287 19.768762 261.957320 -273.366118
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6 3 4.122817 32.614876 16.722857 20.456286 262.839047 -274.674954
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1 4 8.071856 14.720429 0.819588 24.963191 410.384468 -413.440645
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2 4 7.308376 83.346620 4.310471 8.088951 367.542515 -357.159176
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3 4 6.080302 275.349684 36.916332 16.165655 300.758566 -304.220235
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4 4 5.036253 50.168340 53.425253 18.039507 269.327258 -277.691007
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5 4 4.356946 -19.488382 0.931287 19.768762 261.957320 -273.366118
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6 4 4.122817 32.614876 16.722857 20.456286 262.839047 -274.674954
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1 5 11.281173 22.234358 2.099584 -15.426037 318.632112 -314.272405
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2 5 10.827448 -10.724779 86.203315 -17.786287 276.425540 -283.139809
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3 5 9.798599 -10.231504 1.281682 -19.053903 208.702081 -227.116574
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4 5 8.892710 -4.299550 0.523160 -22.592702 154.161995 -170.584049
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5 5 8.719527 1.374893 0.647575 -25.325984 127.518918 -136.938735
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6 5 9.441993 -198.293341 94.050895 -25.498579 79.897724 -88.414445
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1 6 11.281173 22.234358 2.099584 -15.426037 318.632112 -314.272405
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2 6 12.363893 7.893217 1.917778 -8.031088 389.208930 -426.291409
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3 6 12.991173 46.780765 69.122446 -22.245276 220.823682 -328.602090
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4 6 12.165814 9.276302 0.540331 -22.738522 187.954295 -239.950216
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5 6 10.801379 9.568896 18.034921 -25.023907 157.045948 -175.814478
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6 6 9.471914 -350.326830 92.327817 -27.167636 185.919373 -189.364560
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1 7 11.281173 22.234358 2.099584 -15.426037 318.632112 -314.272405
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2 7 12.363894 7.893217 1.917778 -8.031088 389.208930 -426.291409
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3 7 14.467732 31.521134 0.191819 -2.586047 507.532381 0.000000
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4 7 16.674254 20.892608 0.071844 -2.424366 651.883714 0.000000
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5 7 18.358716 17.030462 0.045202 -3.781500 779.822282 0.000000
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6 7 18.992053 20.577866 0.054895 -4.494152 831.756557 0.000000
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1 8 12.858319 137.830793 74.807557 -34.694024 212.728610 -240.051125
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2 8 13.060972 83.992941 20.260430 -28.519225 233.589335 0.000000
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3 8 14.467733 31.521134 0.191819 -2.586047 507.532381 0.000000
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4 8 16.674254 20.892608 0.071844 -2.424366 651.883714 0.000000
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5 8 18.358716 17.030462 0.045202 -3.781500 779.822282 0.000000
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6 8 18.992053 20.577866 0.054895 -4.494152 831.756557 0.000000
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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]= -42.183859 meV Im[Sigma]= 0.216402 meV
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E( 2 )= -0.6281 eV Re[Sigma]= 42.928011 meV Im[Sigma]= 2.129715 meV
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E( 3 )= -0.6281 eV Re[Sigma]= 42.928011 meV Im[Sigma]= 2.129715 meV
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E( 4 )= -0.6281 eV Re[Sigma]= 42.928011 meV Im[Sigma]= 2.129715 meV
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E( 5 )= 2.5812 eV Re[Sigma]= 38.754676 meV Im[Sigma]= 3.456288 meV
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E( 6 )= 2.5812 eV Re[Sigma]= 38.754676 meV Im[Sigma]= 3.456288 meV
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E( 7 )= 2.5812 eV Re[Sigma]= 38.754676 meV Im[Sigma]= 3.456288 meV
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E( 8 )= 4.1583 eV Re[Sigma]= 51.232450 meV Im[Sigma]= 96.920643 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 )= -15.5066 eV Re[Sigma]= -45.066389 meV Im[Sigma]= 0.236708 meV
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E( 2 )= -1.5778 eV Re[Sigma]= -212.126155 meV Im[Sigma]= 66.725138 meV
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E( 3 )= -1.3916 eV Re[Sigma]= 198.007384 meV Im[Sigma]= 11.949949 meV
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E( 4 )= -1.3916 eV Re[Sigma]= 198.007384 meV Im[Sigma]= 11.949949 meV
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E( 5 )= 2.1274 eV Re[Sigma]= 5.364615 meV Im[Sigma]= 174.342483 meV
|
|
E( 6 )= 3.6639 eV Re[Sigma]= -80.021873 meV Im[Sigma]= 4.314694 meV
|
|
E( 7 )= 3.6639 eV Re[Sigma]= -80.021873 meV Im[Sigma]= 4.314694 meV
|
|
E( 8 )= 4.3610 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 29.473941 meV
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 3 coord.: 0.2000000 0.2000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.8836 eV Re[Sigma]= -56.197789 meV Im[Sigma]= 0.427050 meV
|
|
E( 2 )= -3.6290 eV Re[Sigma]= 106.142858 meV Im[Sigma]= 96.994479 meV
|
|
E( 3 )= -2.6197 eV Re[Sigma]= 606.031198 meV Im[Sigma]= 371.481278 meV
|
|
E( 4 )= -2.6197 eV Re[Sigma]= 606.031198 meV Im[Sigma]= 371.481278 meV
|
|
E( 5 )= 1.0986 eV Re[Sigma]= -70.893075 meV Im[Sigma]= 2.321094 meV
|
|
E( 6 )= 4.2912 eV Re[Sigma]= -221.812988 meV Im[Sigma]= 96.062671 meV
|
|
E( 7 )= 5.7677 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.392888 meV
|
|
E( 8 )= 5.7677 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.392888 meV
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.3000000 0.3000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.8612 eV Re[Sigma]= -82.531267 meV Im[Sigma]= 2.006612 meV
|
|
E( 2 )= -5.8836 eV Re[Sigma]= 30.700513 meV Im[Sigma]= 2.696273 meV
|
|
E( 3 )= -3.6637 eV Re[Sigma]= 64.179655 meV Im[Sigma]= 93.630928 meV
|
|
E( 4 )= -3.6637 eV Re[Sigma]= 64.179655 meV Im[Sigma]= 93.630928 meV
|
|
E( 5 )= 0.1927 eV Re[Sigma]= -55.922804 meV Im[Sigma]= 1.141776 meV
|
|
E( 6 )= 3.4658 eV Re[Sigma]= -169.158815 meV Im[Sigma]= 1.428325 meV
|
|
E( 7 )= 7.9743 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.145671 meV
|
|
E( 8 )= 7.9743 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.145671 meV
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.4000000 0.4000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.5916 eV Re[Sigma]= -7.315839 meV Im[Sigma]= 2.194932 meV
|
|
E( 2 )= -7.8837 eV Re[Sigma]= 90.829618 meV Im[Sigma]= 2.025224 meV
|
|
E( 3 )= -4.3431 eV Re[Sigma]= 3.088426 meV Im[Sigma]= 2.009330 meV
|
|
E( 4 )= -4.3431 eV Re[Sigma]= 3.088426 meV Im[Sigma]= 2.009330 meV
|
|
E( 5 )= 0.0195 eV Re[Sigma]= -33.423644 meV Im[Sigma]= 1.655088 meV
|
|
E( 6 )= 2.1014 eV Re[Sigma]= -46.425940 meV Im[Sigma]= 104.513728 meV
|
|
E( 7 )= 9.6587 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.101116 meV
|
|
E( 8 )= 9.6587 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.101116 meV
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -11.7689 eV Re[Sigma]= 37.690282 meV Im[Sigma]= 23.131375 meV
|
|
E( 2 )= -8.9352 eV Re[Sigma]= 154.982204 meV Im[Sigma]= 95.599520 meV
|
|
E( 3 )= -4.5772 eV Re[Sigma]= 48.797672 meV Im[Sigma]= 34.694578 meV
|
|
E( 4 )= -4.5772 eV Re[Sigma]= 48.797672 meV Im[Sigma]= 34.694578 meV
|
|
E( 5 )= 0.7420 eV Re[Sigma]= -236.305800 meV Im[Sigma]= 259.819230 meV
|
|
E( 6 )= 0.7719 eV Re[Sigma]= -417.127408 meV Im[Sigma]= 130.595269 meV
|
|
E( 7 )= 10.2921 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.115804 meV
|
|
E( 8 )= 10.2921 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.115804 meV
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
===================================================================
|
|
ik ibnd E_nk [eV] Re[Sigma_active] Im[Sigma_active] Sigma_low_DW Sigma_high_DW Sigma_upperfan [meV]
|
|
===================================================================
|
|
1 1 -7.011620 -72.886639 0.216402 30.048982 157.440297 -156.786500
|
|
2 1 -6.806602 -70.515241 0.236708 30.863698 162.977281 -168.392127
|
|
3 1 -6.183639 -76.103137 0.427050 25.106468 196.312225 -201.513345
|
|
4 1 -5.161209 -101.792530 2.006612 30.420215 245.304440 -256.463392
|
|
5 1 -3.891641 -33.265021 2.194932 34.539545 299.264328 -307.854692
|
|
6 1 -3.068897 0.115947 23.131375 37.769357 327.623996 -327.819017
|
|
|
|
1 2 8.071856 -53.085037 2.129715 68.853371 1038.351975 -1011.192298
|
|
2 2 7.122187 -254.232234 66.725138 27.032413 910.734852 -895.661187
|
|
3 2 5.071006 71.690728 96.994479 6.997823 622.176063 -594.721755
|
|
4 2 2.816382 0.100878 2.696273 5.347877 376.019963 -350.768205
|
|
5 2 0.816348 67.830624 2.025224 9.746484 262.833079 -249.580568
|
|
6 2 -0.235184 143.255766 95.599520 11.073001 236.099848 -235.446412
|
|
|
|
1 3 8.071856 -53.085037 2.129715 68.853371 1038.351975 -1011.192298
|
|
2 3 7.308374 115.645337 11.949949 21.151647 942.597390 -881.386991
|
|
3 3 6.080300 542.745784 371.481278 40.288386 775.206541 -752.209513
|
|
4 3 5.036251 11.777718 93.630928 47.118477 691.656676 -686.373216
|
|
5 3 4.356945 -40.576802 2.009330 55.087347 669.391877 -680.813997
|
|
6 3 4.122817 2.327628 34.694578 58.512806 670.365207 -682.407969
|
|
|
|
1 4 8.071856 -53.085037 2.129715 68.853371 1038.351975 -1011.192298
|
|
2 4 7.308376 115.645337 11.949949 21.151647 942.597390 -881.386991
|
|
3 4 6.080302 542.745784 371.481278 40.288386 775.206541 -752.209513
|
|
4 4 5.036253 11.777718 93.630928 47.118477 691.656676 -686.373216
|
|
5 4 4.356946 -40.576802 2.009330 55.087347 669.391877 -680.813997
|
|
6 4 4.122817 2.327628 34.694578 58.512806 670.365207 -682.407969
|
|
|
|
1 5 11.281173 59.229643 3.456288 -44.174107 890.401842 -866.702702
|
|
2 5 10.827448 50.436141 174.342483 -45.985028 777.255538 -776.342035
|
|
3 5 9.798599 2.210295 2.321094 -45.978542 572.288204 -599.413032
|
|
4 5 8.892710 34.385469 1.141776 -56.881431 406.360505 -439.787347
|
|
5 5 8.719527 61.538057 1.655088 -71.888448 331.975176 -355.048429
|
|
6 5 9.441993 -135.408390 259.819230 -83.351185 228.466908 -246.013132
|
|
|
|
1 6 11.281173 59.229643 3.456288 -44.174107 890.401842 -866.702702
|
|
2 6 12.363893 15.274120 4.314694 -27.107189 1058.540429 -1126.729233
|
|
3 6 12.991173 108.636110 96.062671 -66.702520 555.703350 -819.449928
|
|
4 6 12.165814 29.795956 1.428325 -73.123615 469.240197 -595.071353
|
|
5 6 10.801379 78.916371 104.513728 -82.572276 398.525297 -441.295332
|
|
6 6 9.471914 -328.457968 130.595269 -82.516785 459.593242 -465.745898
|
|
|
|
1 7 11.281173 59.229643 3.456288 -44.174107 890.401842 -866.702702
|
|
2 7 12.363894 15.274120 4.314694 -27.107189 1058.540429 -1126.729233
|
|
3 7 14.467732 71.281089 0.392888 -14.373971 1351.099827 0.000000
|
|
4 7 16.674254 46.439036 0.145671 -12.966026 1715.997833 0.000000
|
|
5 7 18.358716 39.732355 0.101116 -12.657504 2041.507010 0.000000
|
|
6 7 18.992053 45.426797 0.115804 -12.297703 2173.973297 0.000000
|
|
|
|
1 8 12.858319 217.680239 96.920643 -104.086773 596.917708 -659.278724
|
|
2 8 13.060972 159.348551 29.473941 -84.845298 617.102132 0.000000
|
|
3 8 14.467733 71.281089 0.392888 -14.373971 1351.099827 0.000000
|
|
4 8 16.674254 46.439036 0.145671 -12.966026 1715.997833 0.000000
|
|
5 8 18.358716 39.732355 0.101116 -12.657504 2041.507010 0.000000
|
|
6 8 18.992053 45.426797 0.115804 -12.297703 2173.973297 0.000000
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 60Mb
|
|
VmPeak = 3756Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.52s CPU 0.53s WALL ( 1 calls)
|
|
ep-interp : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
ep-int-ahc : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 78 calls)
|
|
ephW2Bp : 0.01s CPU 0.01s WALL ( 16 calls)
|
|
ephW2B : 0.01s CPU 0.01s WALL ( 80 calls)
|
|
sthW2Bp : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.53s CPU 0.54s 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 [wfpt] 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.
|
|
===============================================================================
|
|
|