mirror of https://gitlab.com/QEF/q-e.git
556 lines
31 KiB
Plaintext
556 lines
31 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 13:34: 4
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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35391 MiB available memory on the printing compute node when the environment starts
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Reading input from epw5.in
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Reading supplied temperature list.
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Reading xml data from directory:
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./si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 211 211 85 2109 2109 531
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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--
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 10.26200 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) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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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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1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 64
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0156250
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k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0156250
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k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250
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k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250
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k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250
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k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250
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k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250
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k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0156250
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k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0156250
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k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0156250
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k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0156250
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k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0156250
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k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0156250
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k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0156250
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k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250
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k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
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k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0156250
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k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0156250
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k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0156250
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k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250
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k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
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k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250
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k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0156250
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k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250
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k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0156250
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k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0156250
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k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0156250
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k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250
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k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0156250
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k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0156250
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k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0156250
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k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0156250
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k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0156250
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k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250
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k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0156250
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k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0156250
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k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0156250
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k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0156250
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k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0156250
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k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250
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k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0156250
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k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0156250
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k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250
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k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0156250
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k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0156250
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k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0156250
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k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0156250
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k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0156250
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k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250
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k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250
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k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0156250
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k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0156250
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k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0156250
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k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0156250
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k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250
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k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250
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k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0156250
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k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0156250
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k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0156250
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k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0156250
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 10 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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EPW : 0.20s CPU 0.23s WALL
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EPW : 0.20s CPU 0.23s WALL
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-------------------------------------------------------------------
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Using si.ukk from disk
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-------------------------------------------------------------------
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Dipole matrix elements calculated
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Reading external electronic eigenvalues ( 20, 64)
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.01s CPU 0.01s WALL ( 1 calls)
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 48
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Reading interatomic force constants
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end of file reached, closing tag not found
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IFC last -0.0032796
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Norm of the difference between old and new effective charges: 0.0000000
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Norm of the difference between old and new force-constants: 0.0000254
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Imposed crystal ASR
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Finished reading ifcs
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===================================================================
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irreducible q point # 1
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===================================================================
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Symmetries of small group of q: 48
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in addition sym. q -> -q+G:
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Read dielectric tensor and effective charges
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Imposing acoustic sum rule on the dynamical matrix
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Dyn mat calculated from ifcs
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q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
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===================================================================
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irreducible q point # 2
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===================================================================
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Symmetries of small group of q: 12
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in addition sym. q -> -q+G:
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Number of q in the star = 4
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List of q in the star:
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1 0.500000000 -0.500000000 0.500000000
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2 0.500000000 0.500000000 -0.500000000
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3 -0.500000000 -0.500000000 -0.500000000
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4 0.500000000 -0.500000000 -0.500000000
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Dyn mat calculated from ifcs
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Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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q( 2 ) = ( 0.5000000 -0.5000000 0.5000000 )
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q( 3 ) = ( 0.5000000 0.5000000 -0.5000000 )
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q( 4 ) = ( -0.5000000 -0.5000000 -0.5000000 )
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q( 5 ) = ( 0.5000000 -0.5000000 -0.5000000 )
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===================================================================
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irreducible q point # 3
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===================================================================
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Symmetries of small group of q: 16
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in addition sym. q -> -q+G:
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 -1.000000000 0.000000000
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2 -1.000000000 0.000000000 0.000000000
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3 0.000000000 0.000000000 1.000000000
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Dyn mat calculated from ifcs
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q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 )
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q( 7 ) = ( -1.0000000 0.0000000 0.0000000 )
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q( 8 ) = ( 0.0000000 0.0000000 1.0000000 )
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Band disentanglement is used: nbndsub = 16
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 93
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Number of WS vectors for phonons 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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Results may improve by using use_ws == .TRUE.
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Interpolating MB and KS eigenvalues
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Bloch2wane: 1 / 8
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Bloch2wane: 2 / 8
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Bloch2wane: 3 / 8
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Bloch2wane: 4 / 8
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Bloch2wane: 5 / 8
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Bloch2wane: 6 / 8
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Bloch2wane: 7 / 8
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Bloch2wane: 8 / 8
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Bloch2wanp: 1 / 5
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Bloch2wanp: 2 / 5
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Bloch2wanp: 3 / 5
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Bloch2wanp: 4 / 5
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Bloch2wanp: 5 / 5
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Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
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===================================================================
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Memory usage: VmHWM = 81Mb
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VmPeak = 3806Mb
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===================================================================
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Using uniform q-mesh: 4 4 4
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Size of q point mesh for interpolation: 64
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Using uniform k-mesh: 8 8 8
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Size of k point mesh for interpolation: 1024
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Max number of k points per pool: 256
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Fermi energy coarse grid = 6.302835 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 6.800000 eV
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===================================================================
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ibndmin = 3 ebndmin = 2.838 eV
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ibndmax = 16 ebndmax = 10.794 eV
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Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 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 64 q-points
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===================================================================
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Direct absorption with independent particle approximation
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===================================================================
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Fermi Surface thickness = 4.000000 eV
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The following temperatures are calculated:
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Temperature T = 0.025852 eV
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Direct absorption versus energy
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For the first temperature we have:
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Photon energy (eV), Imaginary dielectric function along x,y,z
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0.050000 0.15530713093685E-05 0.15530704767971E-05 0.15530746776633E-05
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0.100000 0.98221806880649E-06 0.98221755676408E-06 0.98222009843001E-06
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0.150000 0.93831423805894E-06 0.93831376786271E-06 0.93831604285370E-06
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0.200000 0.11075263596863E-05 0.11075258291801E-05 0.11075283133466E-05
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0.250000 0.14916744525110E-05 0.14916737704000E-05 0.14916768473093E-05
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0.300000 0.21939024941954E-05 0.21939015352220E-05 0.21939056938644E-05
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0.350000 0.34263128590021E-05 0.34263114236882E-05 0.34263174097255E-05
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0.400000 0.55734613535476E-05 0.55734591093842E-05 0.55734681305244E-05
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0.450000 0.93126734996972E-05 0.93126698856812E-05 0.93126839355691E-05
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0.500000 0.15820813411370E-04 0.15820807481202E-04 0.15820829862875E-04
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0.550000 0.27119564482135E-04 0.27119554649055E-04 0.27119590816640E-04
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0.600000 0.46641110379736E-04 0.46641094007641E-04 0.46641152902034E-04
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0.650000 0.80138466933356E-04 0.80138439693346E-04 0.80138535827657E-04
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0.700000 0.13712399083778E-03 0.13712394571548E-03 0.13712410237356E-03
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0.750000 0.23310009911904E-03 0.23310002491558E-03 0.23310027896553E-03
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0.800000 0.39295180603397E-03 0.39295168515365E-03 0.39295209414865E-03
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0.850000 0.65600377493529E-03 0.65600358019960E-03 0.65600423263684E-03
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0.900000 0.10834049857978E-02 0.10834046759764E-02 0.10834057057990E-02
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0.950000 0.17686875150591E-02 0.17686870287768E-02 0.17686886354095E-02
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1.000000 0.28525423568008E-02 0.28525416044834E-02 0.28525440798534E-02
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1.050000 0.45430478384622E-02 0.45430466920484E-02 0.45430504560927E-02
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1.100000 0.71427505130562E-02 0.71427487933531E-02 0.71427544393811E-02
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1.150000 0.11084102196711E-01 0.11084099658534E-01 0.11084108009375E-01
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1.200000 0.16974760445276E-01 0.16974756760909E-01 0.16974768935899E-01
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1.250000 0.25654116601032E-01 0.25654111343066E-01 0.25654128834473E-01
|
|
1.300000 0.38262071564684E-01 0.38262064189905E-01 0.38262088945156E-01
|
|
1.350000 0.56320471389913E-01 0.56320461226613E-01 0.56320495729583E-01
|
|
1.400000 0.81826667008512E-01 0.81826653250133E-01 0.81826700590748E-01
|
|
1.450000 0.11735728427185E+00 0.11735726598033E+00 0.11735732989691E+00
|
|
1.500000 0.16617837887864E+00 0.16617835500080E+00 0.16617843987441E+00
|
|
1.550000 0.23235560430613E+00 0.23235557370604E+00 0.23235568448159E+00
|
|
1.600000 0.32085477479326E+00 0.32085473630242E+00 0.32085487830832E+00
|
|
1.650000 0.43761929320064E+00 0.43761924568599E+00 0.43761942432541E+00
|
|
1.700000 0.58960655530331E+00 0.58960649775125E+00 0.58960671804480E+00
|
|
1.750000 0.78476114700182E+00 0.78476107861348E+00 0.78476134458857E+00
|
|
1.800000 0.10318993047395E+01 0.10318992250306E+01 0.10318995389774E+01
|
|
1.850000 0.13404780008395E+01 0.13404779097360E+01 0.13404782713842E+01
|
|
1.900000 0.17202247484594E+01 0.17202246463799E+01 0.17202250520928E+01
|
|
1.950000 0.21806124663410E+01 0.21806123542558E+01 0.21806127963807E+01
|
|
2.000000 0.27301788162197E+01 0.27301786956806E+01 0.27301791622301E+01
|
|
2.050000 0.33757117258870E+01 0.33757115990211E+01 0.33757120738786E+01
|
|
2.100000 0.41213512395069E+01 0.41213511089761E+01 0.41213515728040E+01
|
|
2.150000 0.49676893569168E+01 0.49676892258424E+01 0.49676896578218E+01
|
|
2.200000 0.59109790705103E+01 0.59109789423699E+01 0.59109793228024E+01
|
|
2.250000 0.69425847251698E+01 0.69425846036730E+01 0.69425849173440E+01
|
|
2.300000 0.80488109039833E+01 0.80488107929339E+01 0.80488110329802E+01
|
|
2.350000 0.92112300759805E+01 0.92112299791316E+01 0.92112301510035E+01
|
|
2.400000 0.10407586836809E+02 0.10407586757717E+02 0.10407586882706E+02
|
|
2.450000 0.11613289758820E+02 0.11613289700699E+02 0.11613289818450E+02
|
|
2.500000 0.12803417026588E+02 0.12803416992172E+02 0.12803417161634E+02
|
|
2.550000 0.13955070723574E+02 0.13955070714987E+02 0.13955071013388E+02
|
|
2.600000 0.15049832099394E+02 0.15049832118034E+02 0.15049832637709E+02
|
|
2.650000 0.16076012667632E+02 0.16076012714075E+02 0.16076013557238E+02
|
|
2.700000 0.17030377562793E+02 0.17030377636731E+02 0.17030378908596E+02
|
|
2.750000 0.17919046705974E+02 0.17919046806196E+02 0.17919048607122E+02
|
|
2.800000 0.18757356628784E+02 0.18757356753202E+02 0.18757359170706E+02
|
|
2.850000 0.19568583301955E+02 0.19568583447689E+02 0.19568586549209E+02
|
|
2.900000 0.20381568475475E+02 0.20381568638988E+02 0.20381572466229E+02
|
|
2.950000 0.21227438480346E+02 0.21227438657619E+02 0.21227443223080E+02
|
|
3.000000 0.22135733646810E+02 0.22135733833541E+02 0.22135739119522E+02
|
|
|
|
Values with other for temperature X are reported in the files epsilon2_dirabs_X.dat
|
|
|
|
|
|
===================================================================
|
|
|
|
Phonon-assisted absorption
|
|
===================================================================
|
|
|
|
|
|
Fermi Surface thickness = 4.000000 eV
|
|
|
|
The following temperatures are calculated:
|
|
|
|
Temperature T = 0.025852 eV
|
|
|
|
Phonon-assisted absorption versus energy
|
|
Broadenings: 0.000073 0.000147 0.000367 0.000735
|
|
0.001470 0.003675 0.007350 0.014700 0.036749
|
|
|
|
For the first Broadening and Temperature we have:
|
|
Photon energy (eV), Imaginary dielectric function along x,y,z
|
|
0.050000 0.35704840001156E+00 0.35704727618276E+00 0.35705235488689E+00
|
|
0.100000 0.18696180440351E+00 0.18696139258062E+00 0.18696359776848E+00
|
|
0.150000 0.13241152026969E+00 0.13241130125336E+00 0.13241289953539E+00
|
|
0.200000 0.10738547430955E+00 0.10738534563625E+00 0.10738678341728E+00
|
|
0.250000 0.94376509030605E-01 0.94376438462876E-01 0.94377896359275E-01
|
|
0.300000 0.87533420956175E-01 0.87533398503745E-01 0.87534988964250E-01
|
|
0.350000 0.84363982004467E-01 0.84364007906556E-01 0.84365825028232E-01
|
|
0.400000 0.83640775481968E-01 0.83640856531016E-01 0.83642993814041E-01
|
|
0.450000 0.84698652419485E-01 0.84698801046038E-01 0.84701359086051E-01
|
|
0.500000 0.87152395038515E-01 0.87152629622184E-01 0.87155719408078E-01
|
|
0.550000 0.90768647881763E-01 0.90768993796045E-01 0.90772737147767E-01
|
|
0.600000 0.95403943574223E-01 0.95404434801773E-01 0.95408962090767E-01
|
|
0.650000 0.10097600108944E+00 0.10097668235356E+00 0.10098212699801E+00
|
|
0.700000 0.10745589062637E+00 0.10745682000504E+00 0.10746330875209E+00
|
|
0.750000 0.11487768333734E+00 0.11487893529684E+00 0.11488657274430E+00
|
|
0.800000 0.12336737105959E+00 0.12336903977612E+00 0.12337788474476E+00
|
|
0.850000 0.13319701802342E+00 0.13319922075774E+00 0.13320925075751E+00
|
|
0.900000 0.14487465148721E+00 0.14487753164359E+00 0.14488858945576E+00
|
|
0.950000 0.15928614486120E+00 0.15928987420762E+00 0.15930158710480E+00
|
|
1.000000 0.17791290920547E+00 0.17791768857380E+00 0.17792934541188E+00
|
|
1.050000 0.20315902658622E+00 0.20316508423319E+00 0.20317544803103E+00
|
|
1.100000 0.23883370378838E+00 0.23884129051098E+00 0.23884831372478E+00
|
|
1.150000 0.29084930494356E+00 0.29085868503869E+00 0.29085908134927E+00
|
|
1.200000 0.36821069279539E+00 0.36822213006235E+00 0.36821074049039E+00
|
|
1.250000 0.48438602003567E+00 0.48439975826051E+00 0.48436863209648E+00
|
|
1.300000 0.65915883681748E+00 0.65917507455198E+00 0.65911216956689E+00
|
|
1.350000 0.92106102691296E+00 0.92107988684887E+00 0.92096728290847E+00
|
|
1.400000 0.13104684528058E+01 0.13104899466048E+01 0.13103014684802E+01
|
|
1.450000 0.18833976789641E+01 0.18834216689787E+01 0.18831198360189E+01
|
|
1.500000 0.27159638559418E+01 0.27159900157813E+01 0.27155222875725E+01
|
|
1.550000 0.39093395987801E+01 0.39093673750796E+01 0.39086617524474E+01
|
|
1.600000 0.55948899868648E+01 0.55949185648520E+01 0.55938787413697E+01
|
|
1.650000 0.79389556194531E+01 0.79389838949445E+01 0.79374843371051E+01
|
|
1.700000 0.11146532403254E+02 0.11146558963549E+02 0.11144440521198E+02
|
|
1.750000 0.15462887454131E+02 0.15462910569879E+02 0.15459977464799E+02
|
|
1.800000 0.21172005654191E+02 0.21172023283712E+02 0.21168042563560E+02
|
|
1.850000 0.28590744851573E+02 0.28590754658200E+02 0.28585459394616E+02
|
|
1.900000 0.38057758078223E+02 0.38057757460009E+02 0.38050855065973E+02
|
|
1.950000 0.49916677479336E+02 0.49916663608784E+02 0.49907850604076E+02
|
|
2.000000 0.64493776753499E+02 0.64493746622751E+02 0.64482730950183E+02
|
|
2.050000 0.82071316128110E+02 0.82071266592376E+02 0.82057798163203E+02
|
|
2.100000 0.10285893690448E+03 0.10285886471346E+03 0.10284277424591E+03
|
|
2.150000 0.12696664513568E+03 0.12696654693998E+03 0.12694779238618E+03
|
|
2.200000 0.15438387111494E+03 0.15438374343251E+03 0.15436246242415E+03
|
|
2.250000 0.18496953876215E+03 0.18496937788973E+03 0.18494594374060E+03
|
|
2.300000 0.21845776351814E+03 0.21845756537563E+03 0.21843264332218E+03
|
|
2.350000 0.25448253249529E+03 0.25448229239803E+03 0.25445689197999E+03
|
|
2.400000 0.29262246476697E+03 0.29262217713223E+03 0.29259769593149E+03
|
|
2.450000 0.33246365945796E+03 0.33246331746836E+03 0.33244157083362E+03
|
|
2.500000 0.37367508981513E+03 0.37367468508081E+03 0.37365791597333E+03
|
|
2.550000 0.41608755873431E+03 0.41608708101647E+03 0.41607794376501E+03
|
|
2.600000 0.45976457226211E+03 0.45976400933832E+03 0.45976552101373E+03
|
|
2.650000 0.50505227593520E+03 0.50505161369734E+03 0.50506706723469E+03
|
|
2.700000 0.55259633816476E+03 0.55259556104029E+03 0.55262839545938E+03
|
|
2.750000 0.60331656292556E+03 0.60331565469509E+03 0.60336928014367E+03
|
|
2.800000 0.65833489216704E+03 0.65833383721583E+03 0.65841141635550E+03
|
|
2.850000 0.71885873627520E+03 0.71885752126362E+03 0.71896171380632E+03
|
|
2.900000 0.78602833927354E+03 0.78602695514248E+03 0.78615963886880E+03
|
|
2.950000 0.86074305905762E+03 0.86074150321170E+03 0.86090349188434E+03
|
|
3.000000 0.94348596437573E+03 0.94348424281778E+03 0.94367502795855E+03
|
|
|
|
Values with other broadenings for temperature X are reported in the files epsilon2_indabs_X.dat
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 83Mb
|
|
VmPeak = 3807Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 15.60s CPU 15.86s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 161.09s CPU 161.38s WALL ( 1 calls)
|
|
ep-interp : 160.63s CPU 160.88s WALL ( 64 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
Ham: step 2 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
ep: step 2 : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
HamW2B : 2.15s CPU 2.19s WALL ( 33152 calls)
|
|
ephW2Bp : 4.89s CPU 5.02s WALL ( 64 calls)
|
|
ephW2B : 0.96s CPU 0.98s WALL ( 8096 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 2m56.89s CPU 2m57.47s 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 [lindabs] input, please consider also citing
|
|
J. Noffsinger et al, Phys. Rev. Lett. 108, 167402 (2012)
|
|
X. Zhang et al, Phys. Rev. B 106, 205203 (2022)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|