mirror of https://gitlab.com/QEF/q-e.git
5086 lines
353 KiB
Plaintext
5086 lines
353 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 13:29:14
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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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35786 MiB available memory on the printing compute node when the environment starts
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Reading input from epw9.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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===========================================================================
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Calculating the cumulant expansion spectral function from the self-energy in specfun_sup.elself
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There is no spin degeneracy factor, as in spectral_func.f90
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Warning: the routine is sequential but very fast.
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===========================================================================
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Read self-energy from file specfun_sup.elself
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Check: nk = 216, ibndmin = 1, ibndmax = 4 kbT (eV) = 0.025852
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WARNING: Frequency window too small at ik = 15
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 16
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 17
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 21
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 22
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 23
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 27
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 28
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 29
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 53
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 58
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 59
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 60
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 63
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 64
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 65
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 70
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 75
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 76
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 77
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 83
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 85
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 89
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 90
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 91
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 95
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 96
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 97
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 98
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 99
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 100
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 101
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 102
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 105
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 106
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 107
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 111
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 112
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 113
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 118
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 119
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 120
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 121
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 125
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 126
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 127
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 128
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 132
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 133
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 134
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 135
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 140
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 141
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 142
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 147
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 148
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 149
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 153
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 154
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 155
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 157
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 158
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 159
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 160
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 161
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 162
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 163
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 164
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 165
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 169
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 170
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 171
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 177
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 190
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 195
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 196
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 197
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 200
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 201
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 202
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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WARNING: Frequency window too small at ik = 207
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Frequency window for spectral function must contain KS energy.
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Skipping this k point
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#k ww-E_F[eV] A(k,w)[meV^{-1}] A^{QP}[meV^{-1}] A^{S1}[meV^{-1}] Z-factor
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1 -4.00000 0.2280359E-04 0.2293592E-04 -0.1327124E-06 0.9844
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1 -3.73680 0.2621644E-04 0.2535520E-04 0.8666650E-06
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1 -3.47370 0.1958598E-04 0.2821684E-04 -0.8702851E-05
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1 -3.21050 0.2072765E-04 0.3163886E-04 -0.1057228E-04
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1 -2.94740 0.2561952E-04 0.3577391E-04 -0.1175120E-04
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1 -2.68420 0.2993077E-04 0.4083633E-04 -0.1315846E-04
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1 -2.42110 0.3451117E-04 0.4711364E-04 -0.1485546E-04
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1 -2.15790 0.4052834E-04 0.5501857E-04 -0.1692853E-04
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1 -1.89470 0.4837979E-04 0.6512697E-04 -0.1949282E-04
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1 -1.63160 0.5867371E-04 0.7825683E-04 -0.2271343E-04
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1 -1.36840 0.7236995E-04 0.9558412E-04 -0.2682078E-04
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1 -1.10530 0.9075274E-04 0.1186884E-03 -0.3214059E-04
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1 -0.84210 0.1153601E-03 0.1495356E-03 -0.3914387E-04
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1 -0.57890 0.1472137E-03 0.1897235E-03 -0.4846732E-04
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1 -0.31580 0.1843970E-03 0.2380643E-03 -0.6092741E-04
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1 -0.05260 0.2172142E-03 0.2854975E-03 -0.7727917E-04
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1 0.21050 0.2257180E-03 0.3117697E-03 -0.9737207E-04
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1 0.47370 0.1949495E-03 0.2986931E-03 -0.1181302E-03
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1 0.73680 0.1392020E-03 0.2524863E-03 -0.1314851E-03
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1 1.00000 0.9002297E-04 0.1965750E-03 -0.1287920E-03
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2 -4.00000 0.2607119E-04 0.2684764E-04 -0.7821558E-06 1.0046
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214 -0.57890 0.5777574E-04 0.5777574E-04 0.0000000E+00
|
|
214 -0.31580 0.4716651E-04 0.4716651E-04 0.0000000E+00
|
|
214 -0.05260 0.3906703E-04 0.3906703E-04 0.0000000E+00
|
|
214 0.21050 0.3278466E-04 0.3278466E-04 0.0000000E+00
|
|
214 0.47370 0.2783104E-04 0.2783104E-04 0.0000000E+00
|
|
214 0.73680 0.2387143E-04 0.2387143E-04 0.0000000E+00
|
|
214 1.00000 0.2066204E-04 0.2066204E-04 0.0000000E+00
|
|
|
|
215 -4.00000 0.3431696E-04 0.3405257E-04 0.2644976E-06 1.0046
|
|
215 -3.73680 0.4005426E-04 0.3971263E-04 0.3417690E-06
|
|
215 -3.47370 0.4726835E-04 0.4687656E-04 0.3919215E-06
|
|
215 -3.21050 0.5649686E-04 0.5609629E-04 0.4006798E-06
|
|
215 -2.94740 0.6851313E-04 0.6815080E-04 0.3624110E-06
|
|
215 -2.68420 0.8447323E-04 0.8418068E-04 0.2926030E-06
|
|
215 -2.42110 0.1059581E-03 0.1057651E-03 0.1930009E-06
|
|
215 -2.15790 0.1350860E-03 0.1349964E-03 0.8954169E-07
|
|
215 -1.89470 0.1739954E-03 0.1739874E-03 0.7951006E-08
|
|
215 -1.63160 0.2229391E-03 0.2229791E-03 -0.4001955E-07
|
|
215 -1.36840 0.2755656E-03 0.2756266E-03 -0.6097877E-07
|
|
215 -1.10530 0.3135550E-03 0.3136231E-03 -0.6814129E-07
|
|
215 -0.84210 0.3147615E-03 0.3148314E-03 -0.6991213E-07
|
|
215 -0.57890 0.2775102E-03 0.2775788E-03 -0.6855216E-07
|
|
215 -0.31580 0.2232378E-03 0.2233002E-03 -0.6240628E-07
|
|
215 -0.05260 0.1718983E-03 0.1719462E-03 -0.4797380E-07
|
|
215 0.21050 0.1311063E-03 0.1311275E-03 -0.2122578E-07
|
|
215 0.47370 0.1007720E-03 0.1007720E-03 0.0000000E+00
|
|
215 0.73680 0.7862444E-04 0.7862444E-04 0.0000000E+00
|
|
215 1.00000 0.6239212E-04 0.6239212E-04 0.0000000E+00
|
|
|
|
216 -4.00000 0.2604958E-04 0.2676661E-04 -0.7220339E-06 1.0039
|
|
216 -3.73680 0.2978331E-04 0.3056707E-04 -0.7891967E-06
|
|
216 -3.47370 0.3438820E-04 0.3524471E-04 -0.8624611E-06
|
|
216 -3.21050 0.4013353E-04 0.4108555E-04 -0.9585692E-06
|
|
216 -2.94740 0.4739673E-04 0.4848246E-04 -0.1092882E-05
|
|
216 -2.68420 0.5676448E-04 0.5800795E-04 -0.1251055E-05
|
|
216 -2.42110 0.6901388E-04 0.7046966E-04 -0.1463454E-05
|
|
216 -2.15790 0.8534111E-04 0.8704733E-04 -0.1713494E-05
|
|
216 -1.89470 0.1074166E-03 0.1093737E-03 -0.1963464E-05
|
|
216 -1.63160 0.1373918E-03 0.1395342E-03 -0.2147520E-05
|
|
216 -1.36840 0.1773954E-03 0.1795726E-03 -0.2181087E-05
|
|
216 -1.10530 0.2272467E-03 0.2292578E-03 -0.2013898E-05
|
|
216 -0.84210 0.2794369E-03 0.2811255E-03 -0.1690302E-05
|
|
216 -0.57890 0.3143935E-03 0.3157088E-03 -0.1316214E-05
|
|
216 -0.31580 0.3109620E-03 0.3119313E-03 -0.9694556E-06
|
|
216 -0.05260 0.2706439E-03 0.2713134E-03 -0.6695527E-06
|
|
216 0.21050 0.2160076E-03 0.2164015E-03 -0.3939067E-06
|
|
216 0.47370 0.1658607E-03 0.1659182E-03 -0.5749757E-07
|
|
216 0.73680 0.1262922E-03 0.1262922E-03 0.0000000E+00
|
|
216 1.00000 0.9697675E-04 0.9697675E-04 0.0000000E+00
|
|
|
|
The file specfun_cum[BND].elself has been correctly written
|
|
|
|
Unfolding on the coarse grid
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.08s CPU 0.09s 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)
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|
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|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
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