mirror of https://gitlab.com/QEF/q-e.git
493 lines
22 KiB
Plaintext
493 lines
22 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 13:31:12
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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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35505 MiB available memory on the printing compute node when the environment starts
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Reading input from epw1.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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Wannierization on 4 x 4 x 4 electronic grid
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-------------------------------------------------------------------
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Spin CASE ( non-collinear )
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Initializing Wannier90
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Initial Wannier projections
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( 0.00000 0.00000 0.00000) : l = -3 mr = 1
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( 0.00000 0.00000 0.00000) : l = -3 mr = 1
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( 0.00000 0.00000 0.00000) : l = -3 mr = 2
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( 0.00000 0.00000 0.00000) : l = -3 mr = 2
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( 0.00000 0.00000 0.00000) : l = -3 mr = 3
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( 0.00000 0.00000 0.00000) : l = -3 mr = 3
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( 0.00000 0.00000 0.00000) : l = -3 mr = 4
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( 0.00000 0.00000 0.00000) : l = -3 mr = 4
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 1
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 1
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 2
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 2
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 3
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 3
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 4
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( -0.25000 0.75000 -0.25000) : l = -3 mr = 4
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- Number of bands is ( 20)
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- Number of total bands is ( 20)
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- Number of excluded bands is ( 0)
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- Number of wannier functions is ( 16)
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- All guiding functions are given
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Reading data about k-point neighbours
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- All neighbours are found
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AMN
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k points = 64 in 4 pools
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1 of 16 on ionode
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2 of 16 on ionode
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3 of 16 on ionode
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4 of 16 on ionode
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5 of 16 on ionode
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6 of 16 on ionode
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7 of 16 on ionode
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8 of 16 on ionode
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9 of 16 on ionode
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10 of 16 on ionode
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11 of 16 on ionode
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12 of 16 on ionode
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13 of 16 on ionode
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14 of 16 on ionode
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15 of 16 on ionode
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16 of 16 on ionode
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AMN calculated
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MMN
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k points = 64 in 4 pools
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1 of 16 on ionode
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2 of 16 on ionode
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3 of 16 on ionode
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4 of 16 on ionode
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5 of 16 on ionode
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6 of 16 on ionode
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7 of 16 on ionode
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8 of 16 on ionode
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9 of 16 on ionode
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10 of 16 on ionode
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11 of 16 on ionode
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12 of 16 on ionode
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13 of 16 on ionode
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14 of 16 on ionode
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15 of 16 on ionode
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16 of 16 on ionode
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MMN calculated
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Running Wannier90
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Wannier Function centers (cartesian, alat) and spreads (ang):
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( 0.04115 0.04115 0.04115) : 2.22692
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( 0.04115 0.04115 0.04115) : 2.22692
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( 0.04115 -0.04115 -0.04115) : 2.22692
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( 0.04115 -0.04115 -0.04115) : 2.22692
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( -0.04115 0.04115 -0.04115) : 2.22692
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( -0.04115 0.04115 -0.04115) : 2.22692
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( -0.04115 -0.04115 0.04115) : 2.22692
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( -0.04115 -0.04115 0.04115) : 2.22692
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( 0.33395 0.33395 0.33395) : 1.84645
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( 0.33395 0.33395 0.33395) : 1.84645
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( 0.33395 0.16605 0.16605) : 1.84645
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( 0.33395 0.16605 0.16605) : 1.84645
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( 0.16605 0.33395 0.16605) : 1.84645
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( 0.16605 0.33395 0.16605) : 1.84645
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( 0.16605 0.16605 0.33395) : 1.84645
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( 0.16605 0.16605 0.33395) : 1.84645
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-------------------------------------------------------------------
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WANNIER : 3.86s CPU 3.94s WALL ( 1 calls)
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-------------------------------------------------------------------
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Dipole matrix elements calculated
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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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Writing epmatq on .epb files
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The .epb files have been correctly written
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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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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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===================================================================
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Memory usage: VmHWM = 93Mb
|
|
VmPeak = 3816Mb
|
|
===================================================================
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|
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Using q-mesh file: ./LGX.txt
|
|
Size of q point mesh for interpolation: 100
|
|
Using k-mesh file: ./LGX.txt
|
|
Size of k point mesh for interpolation: 200
|
|
Max number of k points per pool: 50
|
|
|
|
Fermi energy coarse grid = 6.302835 eV
|
|
|
|
===================================================================
|
|
|
|
Fermi energy corresponds to the coarse k-mesh
|
|
|
|
===================================================================
|
|
|
|
ibndmin = 3 ebndmin = 5.107 eV
|
|
ibndmax = 12 ebndmax = 7.499 eV
|
|
|
|
|
|
Number of ep-matrix elements per pool : 15000 ~= 117.19 Kb (@ 8 bytes/ DP)
|
|
Number selected, total 100 100
|
|
We only need to compute 100 q-points
|
|
|
|
Progression iq (fine) = 100/ 100
|
|
===================================================================
|
|
Memory usage: VmHWM = 93Mb
|
|
VmPeak = 3816Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 15.46s CPU 15.79s 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 : 1.91s CPU 2.20s WALL ( 1 calls)
|
|
ep-interp : 1.27s CPU 1.49s WALL ( 100 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
ep: step 1 : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
ep: step 2 : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
HamW2B : 0.43s CPU 0.45s WALL ( 6076 calls)
|
|
ephW2Bp : 0.40s CPU 0.60s WALL ( 100 calls)
|
|
ephW2B : 0.13s CPU 0.13s WALL ( 1052 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 21.44s CPU 22.16s 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)
|
|
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|