mirror of https://gitlab.com/QEF/q-e.git
1144 lines
51 KiB
Plaintext
1144 lines
51 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.9 starts on 2May2025 at 11: 1: 5
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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 1 processors
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MPI processes distributed on 1 nodes
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123769 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 295 295 109 3287 3287 749
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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 = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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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 = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 216
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
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k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
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k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0092593
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k( 5) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0092593
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k( 6) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0092593
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k( 7) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
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k( 9) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0092593
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k( 10) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0092593
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k( 11) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0092593
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k( 12) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0092593
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k( 13) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593
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k( 14) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593
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k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
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k( 16) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0092593
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k( 17) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0092593
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k( 18) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0092593
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k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593
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k( 20) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593
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k( 21) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593
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k( 22) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0092593
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k( 23) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0092593
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k( 24) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0092593
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k( 25) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593
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k( 26) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593
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k( 27) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0092593
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k( 28) = ( 0.1666667 1.1666667 0.1666667), wk = 0.0092593
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k( 29) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0092593
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k( 30) = ( -0.1666667 1.5000000 -0.1666667), wk = 0.0092593
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k( 31) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593
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k( 32) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0092593
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k( 33) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0092593
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k( 34) = ( 0.3333333 1.3333333 0.3333333), wk = 0.0092593
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k( 35) = ( 0.1666667 1.5000000 0.1666667), wk = 0.0092593
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k( 36) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0092593
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k( 37) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593
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k( 38) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593
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k( 39) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593
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k( 40) = ( -0.6666667 0.3333333 -0.3333333), wk = 0.0092593
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k( 41) = ( -0.8333333 0.5000000 -0.5000000), wk = 0.0092593
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k( 42) = ( -1.0000000 0.6666667 -0.6666667), wk = 0.0092593
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k( 43) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
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k( 44) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 45) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593
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k( 46) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0092593
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k( 47) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0092593
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k( 48) = ( -0.8333333 0.8333333 -0.5000000), wk = 0.0092593
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k( 49) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593
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k( 50) = ( -0.0000000 0.3333333 0.3333333), wk = 0.0092593
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k( 51) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593
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k( 52) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0092593
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k( 53) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0092593
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k( 54) = ( -0.6666667 1.0000000 -0.3333333), wk = 0.0092593
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k( 55) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593
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k( 56) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593
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k( 57) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593
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k( 58) = ( -0.1666667 0.8333333 0.1666667), wk = 0.0092593
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k( 59) = ( -0.3333333 1.0000000 0.0000000), wk = 0.0092593
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k( 60) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0092593
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k( 61) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593
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k( 62) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593
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k( 63) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593
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k( 64) = ( 0.0000000 1.0000000 0.3333333), wk = 0.0092593
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k( 65) = ( -0.1666667 1.1666667 0.1666667), wk = 0.0092593
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k( 66) = ( -0.3333333 1.3333333 0.0000000), wk = 0.0092593
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k( 67) = ( 0.6666667 0.6666667 1.0000000), wk = 0.0092593
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k( 68) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593
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k( 69) = ( 0.3333333 1.0000000 0.6666667), wk = 0.0092593
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k( 70) = ( 0.1666667 1.1666667 0.5000000), wk = 0.0092593
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k( 71) = ( -0.0000000 1.3333333 0.3333333), wk = 0.0092593
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k( 72) = ( -0.1666667 1.5000000 0.1666667), wk = 0.0092593
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k( 73) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593
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k( 74) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593
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k( 75) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0092593
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k( 76) = ( -0.8333333 0.1666667 -0.1666667), wk = 0.0092593
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k( 77) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0092593
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k( 78) = ( -1.1666667 0.5000000 -0.5000000), wk = 0.0092593
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k( 79) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.0092593
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k( 80) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593
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k( 81) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593
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k( 82) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0092593
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k( 83) = ( -0.8333333 0.5000000 -0.1666667), wk = 0.0092593
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k( 84) = ( -1.0000000 0.6666667 -0.3333333), wk = 0.0092593
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k( 85) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593
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k( 86) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0092593
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k( 87) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593
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k( 88) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0092593
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k( 89) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0092593
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k( 90) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0092593
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k( 91) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593
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k( 92) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593
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k( 93) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0092593
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k( 94) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0092593
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k( 95) = ( -0.5000000 0.8333333 0.1666667), wk = 0.0092593
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k( 96) = ( -0.6666667 1.0000000 0.0000000), wk = 0.0092593
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k( 97) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0092593
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k( 98) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593
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k( 99) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593
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k( 100) = ( -0.1666667 0.8333333 0.5000000), wk = 0.0092593
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k( 101) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0092593
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k( 102) = ( -0.5000000 1.1666667 0.1666667), wk = 0.0092593
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k( 103) = ( 0.5000000 0.5000000 1.1666667), wk = 0.0092593
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k( 104) = ( 0.3333333 0.6666667 1.0000000), wk = 0.0092593
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k( 105) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593
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k( 106) = ( 0.0000000 1.0000000 0.6666667), wk = 0.0092593
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k( 107) = ( -0.1666667 1.1666667 0.5000000), wk = 0.0092593
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k( 108) = ( -0.3333333 1.3333333 0.3333333), wk = 0.0092593
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k( 109) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0092593
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k( 110) = ( -0.6666667 -0.3333333 0.3333333), wk = 0.0092593
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k( 111) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0092593
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k( 112) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 113) = ( -1.1666667 0.1666667 -0.1666667), wk = 0.0092593
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k( 114) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0092593
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k( 115) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0092593
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k( 116) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0092593
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k( 117) = ( -0.6666667 0.0000000 0.3333333), wk = 0.0092593
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k( 118) = ( -0.8333333 0.1666667 0.1666667), wk = 0.0092593
|
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k( 119) = ( -1.0000000 0.3333333 0.0000000), wk = 0.0092593
|
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k( 120) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0092593
|
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k( 121) = ( -0.1666667 -0.1666667 0.8333333), wk = 0.0092593
|
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k( 122) = ( -0.3333333 -0.0000000 0.6666667), wk = 0.0092593
|
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k( 123) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0092593
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k( 124) = ( -0.6666667 0.3333333 0.3333333), wk = 0.0092593
|
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k( 125) = ( -0.8333333 0.5000000 0.1666667), wk = 0.0092593
|
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k( 126) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0092593
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k( 127) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0092593
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k( 128) = ( -0.1666667 0.1666667 0.8333333), wk = 0.0092593
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k( 129) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0092593
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k( 130) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0092593
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k( 131) = ( -0.6666667 0.6666667 0.3333333), wk = 0.0092593
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k( 132) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0092593
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k( 133) = ( 0.1666667 0.1666667 1.1666667), wk = 0.0092593
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k( 134) = ( 0.0000000 0.3333333 1.0000000), wk = 0.0092593
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k( 135) = ( -0.1666667 0.5000000 0.8333333), wk = 0.0092593
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k( 136) = ( -0.3333333 0.6666667 0.6666667), wk = 0.0092593
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k( 137) = ( -0.5000000 0.8333333 0.5000000), wk = 0.0092593
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k( 138) = ( -0.6666667 1.0000000 0.3333333), wk = 0.0092593
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k( 139) = ( 0.3333333 0.3333333 1.3333333), wk = 0.0092593
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k( 140) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0092593
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k( 141) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0092593
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k( 142) = ( -0.1666667 0.8333333 0.8333333), wk = 0.0092593
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k( 143) = ( -0.3333333 1.0000000 0.6666667), wk = 0.0092593
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k( 144) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0092593
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k( 145) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0092593
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k( 146) = ( -0.8333333 -0.5000000 0.5000000), wk = 0.0092593
|
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k( 147) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0092593
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k( 148) = ( -1.1666667 -0.1666667 0.1666667), wk = 0.0092593
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k( 149) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0092593
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k( 150) = ( -1.5000000 0.1666667 -0.1666667), wk = 0.0092593
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k( 151) = ( -0.5000000 -0.5000000 0.8333333), wk = 0.0092593
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k( 152) = ( -0.6666667 -0.3333333 0.6666667), wk = 0.0092593
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k( 153) = ( -0.8333333 -0.1666667 0.5000000), wk = 0.0092593
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k( 154) = ( -1.0000000 0.0000000 0.3333333), wk = 0.0092593
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k( 155) = ( -1.1666667 0.1666667 0.1666667), wk = 0.0092593
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k( 156) = ( -1.3333333 0.3333333 0.0000000), wk = 0.0092593
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k( 157) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0092593
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k( 158) = ( -0.5000000 -0.1666667 0.8333333), wk = 0.0092593
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k( 159) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0092593
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k( 160) = ( -0.8333333 0.1666667 0.5000000), wk = 0.0092593
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k( 161) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0092593
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k( 162) = ( -1.1666667 0.5000000 0.1666667), wk = 0.0092593
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|
k( 163) = ( -0.1666667 -0.1666667 1.1666667), wk = 0.0092593
|
|
k( 164) = ( -0.3333333 -0.0000000 1.0000000), wk = 0.0092593
|
|
k( 165) = ( -0.5000000 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 166) = ( -0.6666667 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 167) = ( -0.8333333 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 168) = ( -1.0000000 0.6666667 0.3333333), wk = 0.0092593
|
|
k( 169) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0092593
|
|
k( 170) = ( -0.1666667 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 171) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 172) = ( -0.5000000 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 173) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 174) = ( -0.8333333 0.8333333 0.5000000), wk = 0.0092593
|
|
k( 175) = ( 0.1666667 0.1666667 1.5000000), wk = 0.0092593
|
|
k( 176) = ( -0.0000000 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 177) = ( -0.1666667 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 178) = ( -0.3333333 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 179) = ( -0.5000000 0.8333333 0.8333333), wk = 0.0092593
|
|
k( 180) = ( -0.6666667 1.0000000 0.6666667), wk = 0.0092593
|
|
k( 181) = ( -0.8333333 -0.8333333 0.8333333), wk = 0.0092593
|
|
k( 182) = ( -1.0000000 -0.6666667 0.6666667), wk = 0.0092593
|
|
k( 183) = ( -1.1666667 -0.5000000 0.5000000), wk = 0.0092593
|
|
k( 184) = ( -1.3333333 -0.3333333 0.3333333), wk = 0.0092593
|
|
k( 185) = ( -1.5000000 -0.1666667 0.1666667), wk = 0.0092593
|
|
k( 186) = ( -1.6666667 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 187) = ( -0.6666667 -0.6666667 1.0000000), wk = 0.0092593
|
|
k( 188) = ( -0.8333333 -0.5000000 0.8333333), wk = 0.0092593
|
|
k( 189) = ( -1.0000000 -0.3333333 0.6666667), wk = 0.0092593
|
|
k( 190) = ( -1.1666667 -0.1666667 0.5000000), wk = 0.0092593
|
|
k( 191) = ( -1.3333333 0.0000000 0.3333333), wk = 0.0092593
|
|
k( 192) = ( -1.5000000 0.1666667 0.1666667), wk = 0.0092593
|
|
k( 193) = ( -0.5000000 -0.5000000 1.1666667), wk = 0.0092593
|
|
k( 194) = ( -0.6666667 -0.3333333 1.0000000), wk = 0.0092593
|
|
k( 195) = ( -0.8333333 -0.1666667 0.8333333), wk = 0.0092593
|
|
k( 196) = ( -1.0000000 0.0000000 0.6666667), wk = 0.0092593
|
|
k( 197) = ( -1.1666667 0.1666667 0.5000000), wk = 0.0092593
|
|
k( 198) = ( -1.3333333 0.3333333 0.3333333), wk = 0.0092593
|
|
k( 199) = ( -0.3333333 -0.3333333 1.3333333), wk = 0.0092593
|
|
k( 200) = ( -0.5000000 -0.1666667 1.1666667), wk = 0.0092593
|
|
k( 201) = ( -0.6666667 0.0000000 1.0000000), wk = 0.0092593
|
|
k( 202) = ( -0.8333333 0.1666667 0.8333333), wk = 0.0092593
|
|
k( 203) = ( -1.0000000 0.3333333 0.6666667), wk = 0.0092593
|
|
k( 204) = ( -1.1666667 0.5000000 0.5000000), wk = 0.0092593
|
|
k( 205) = ( -0.1666667 -0.1666667 1.5000000), wk = 0.0092593
|
|
k( 206) = ( -0.3333333 0.0000000 1.3333333), wk = 0.0092593
|
|
k( 207) = ( -0.5000000 0.1666667 1.1666667), wk = 0.0092593
|
|
k( 208) = ( -0.6666667 0.3333333 1.0000000), wk = 0.0092593
|
|
k( 209) = ( -0.8333333 0.5000000 0.8333333), wk = 0.0092593
|
|
k( 210) = ( -1.0000000 0.6666667 0.6666667), wk = 0.0092593
|
|
k( 211) = ( 0.0000000 0.0000000 1.6666667), wk = 0.0092593
|
|
k( 212) = ( -0.1666667 0.1666667 1.5000000), wk = 0.0092593
|
|
k( 213) = ( -0.3333333 0.3333333 1.3333333), wk = 0.0092593
|
|
k( 214) = ( -0.5000000 0.5000000 1.1666667), wk = 0.0092593
|
|
k( 215) = ( -0.6666667 0.6666667 1.0000000), wk = 0.0092593
|
|
k( 216) = ( -0.8333333 0.8333333 0.8333333), wk = 0.0092593
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
EPW : 0.08s CPU 5.42s WALL
|
|
|
|
EPW : 0.08s CPU 5.42s WALL
|
|
|
|
-------------------------------------------------------------------
|
|
Wannierization on 6 x 6 x 6 electronic grid
|
|
-------------------------------------------------------------------
|
|
|
|
Spin CASE ( default = unpolarized )
|
|
|
|
Initializing Wannier90
|
|
|
|
|
|
Initial Wannier projections
|
|
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 1
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 4
|
|
( -0.25000 0.75000 -0.25000) : l = -3 mr = 1
|
|
( -0.25000 0.75000 -0.25000) : l = -3 mr = 2
|
|
( -0.25000 0.75000 -0.25000) : l = -3 mr = 3
|
|
( -0.25000 0.75000 -0.25000) : l = -3 mr = 4
|
|
|
|
- Number of bands is ( 12)
|
|
- Number of total bands is ( 12)
|
|
- Number of excluded bands is ( 0)
|
|
- Number of wannier functions is ( 8)
|
|
- All guiding functions are given
|
|
|
|
Reading data about k-point neighbours
|
|
|
|
- All neighbours are found
|
|
|
|
AMN
|
|
k points = 216 in 1 pools
|
|
1 of 216 on ionode
|
|
2 of 216 on ionode
|
|
3 of 216 on ionode
|
|
4 of 216 on ionode
|
|
5 of 216 on ionode
|
|
6 of 216 on ionode
|
|
7 of 216 on ionode
|
|
8 of 216 on ionode
|
|
9 of 216 on ionode
|
|
10 of 216 on ionode
|
|
11 of 216 on ionode
|
|
12 of 216 on ionode
|
|
13 of 216 on ionode
|
|
14 of 216 on ionode
|
|
15 of 216 on ionode
|
|
16 of 216 on ionode
|
|
17 of 216 on ionode
|
|
18 of 216 on ionode
|
|
19 of 216 on ionode
|
|
20 of 216 on ionode
|
|
21 of 216 on ionode
|
|
22 of 216 on ionode
|
|
23 of 216 on ionode
|
|
24 of 216 on ionode
|
|
25 of 216 on ionode
|
|
26 of 216 on ionode
|
|
27 of 216 on ionode
|
|
28 of 216 on ionode
|
|
29 of 216 on ionode
|
|
30 of 216 on ionode
|
|
31 of 216 on ionode
|
|
32 of 216 on ionode
|
|
33 of 216 on ionode
|
|
34 of 216 on ionode
|
|
35 of 216 on ionode
|
|
36 of 216 on ionode
|
|
37 of 216 on ionode
|
|
38 of 216 on ionode
|
|
39 of 216 on ionode
|
|
40 of 216 on ionode
|
|
41 of 216 on ionode
|
|
42 of 216 on ionode
|
|
43 of 216 on ionode
|
|
44 of 216 on ionode
|
|
45 of 216 on ionode
|
|
46 of 216 on ionode
|
|
47 of 216 on ionode
|
|
48 of 216 on ionode
|
|
49 of 216 on ionode
|
|
50 of 216 on ionode
|
|
51 of 216 on ionode
|
|
52 of 216 on ionode
|
|
53 of 216 on ionode
|
|
54 of 216 on ionode
|
|
55 of 216 on ionode
|
|
56 of 216 on ionode
|
|
57 of 216 on ionode
|
|
58 of 216 on ionode
|
|
59 of 216 on ionode
|
|
60 of 216 on ionode
|
|
61 of 216 on ionode
|
|
62 of 216 on ionode
|
|
63 of 216 on ionode
|
|
64 of 216 on ionode
|
|
65 of 216 on ionode
|
|
66 of 216 on ionode
|
|
67 of 216 on ionode
|
|
68 of 216 on ionode
|
|
69 of 216 on ionode
|
|
70 of 216 on ionode
|
|
71 of 216 on ionode
|
|
72 of 216 on ionode
|
|
73 of 216 on ionode
|
|
74 of 216 on ionode
|
|
75 of 216 on ionode
|
|
76 of 216 on ionode
|
|
77 of 216 on ionode
|
|
78 of 216 on ionode
|
|
79 of 216 on ionode
|
|
80 of 216 on ionode
|
|
81 of 216 on ionode
|
|
82 of 216 on ionode
|
|
83 of 216 on ionode
|
|
84 of 216 on ionode
|
|
85 of 216 on ionode
|
|
86 of 216 on ionode
|
|
87 of 216 on ionode
|
|
88 of 216 on ionode
|
|
89 of 216 on ionode
|
|
90 of 216 on ionode
|
|
91 of 216 on ionode
|
|
92 of 216 on ionode
|
|
93 of 216 on ionode
|
|
94 of 216 on ionode
|
|
95 of 216 on ionode
|
|
96 of 216 on ionode
|
|
97 of 216 on ionode
|
|
98 of 216 on ionode
|
|
99 of 216 on ionode
|
|
100 of 216 on ionode
|
|
101 of 216 on ionode
|
|
102 of 216 on ionode
|
|
103 of 216 on ionode
|
|
104 of 216 on ionode
|
|
105 of 216 on ionode
|
|
106 of 216 on ionode
|
|
107 of 216 on ionode
|
|
108 of 216 on ionode
|
|
109 of 216 on ionode
|
|
110 of 216 on ionode
|
|
111 of 216 on ionode
|
|
112 of 216 on ionode
|
|
113 of 216 on ionode
|
|
114 of 216 on ionode
|
|
115 of 216 on ionode
|
|
116 of 216 on ionode
|
|
117 of 216 on ionode
|
|
118 of 216 on ionode
|
|
119 of 216 on ionode
|
|
120 of 216 on ionode
|
|
121 of 216 on ionode
|
|
122 of 216 on ionode
|
|
123 of 216 on ionode
|
|
124 of 216 on ionode
|
|
125 of 216 on ionode
|
|
126 of 216 on ionode
|
|
127 of 216 on ionode
|
|
128 of 216 on ionode
|
|
129 of 216 on ionode
|
|
130 of 216 on ionode
|
|
131 of 216 on ionode
|
|
132 of 216 on ionode
|
|
133 of 216 on ionode
|
|
134 of 216 on ionode
|
|
135 of 216 on ionode
|
|
136 of 216 on ionode
|
|
137 of 216 on ionode
|
|
138 of 216 on ionode
|
|
139 of 216 on ionode
|
|
140 of 216 on ionode
|
|
141 of 216 on ionode
|
|
142 of 216 on ionode
|
|
143 of 216 on ionode
|
|
144 of 216 on ionode
|
|
145 of 216 on ionode
|
|
146 of 216 on ionode
|
|
147 of 216 on ionode
|
|
148 of 216 on ionode
|
|
149 of 216 on ionode
|
|
150 of 216 on ionode
|
|
151 of 216 on ionode
|
|
152 of 216 on ionode
|
|
153 of 216 on ionode
|
|
154 of 216 on ionode
|
|
155 of 216 on ionode
|
|
156 of 216 on ionode
|
|
157 of 216 on ionode
|
|
158 of 216 on ionode
|
|
159 of 216 on ionode
|
|
160 of 216 on ionode
|
|
161 of 216 on ionode
|
|
162 of 216 on ionode
|
|
163 of 216 on ionode
|
|
164 of 216 on ionode
|
|
165 of 216 on ionode
|
|
166 of 216 on ionode
|
|
167 of 216 on ionode
|
|
168 of 216 on ionode
|
|
169 of 216 on ionode
|
|
170 of 216 on ionode
|
|
171 of 216 on ionode
|
|
172 of 216 on ionode
|
|
173 of 216 on ionode
|
|
174 of 216 on ionode
|
|
175 of 216 on ionode
|
|
176 of 216 on ionode
|
|
177 of 216 on ionode
|
|
178 of 216 on ionode
|
|
179 of 216 on ionode
|
|
180 of 216 on ionode
|
|
181 of 216 on ionode
|
|
182 of 216 on ionode
|
|
183 of 216 on ionode
|
|
184 of 216 on ionode
|
|
185 of 216 on ionode
|
|
186 of 216 on ionode
|
|
187 of 216 on ionode
|
|
188 of 216 on ionode
|
|
189 of 216 on ionode
|
|
190 of 216 on ionode
|
|
191 of 216 on ionode
|
|
192 of 216 on ionode
|
|
193 of 216 on ionode
|
|
194 of 216 on ionode
|
|
195 of 216 on ionode
|
|
196 of 216 on ionode
|
|
197 of 216 on ionode
|
|
198 of 216 on ionode
|
|
199 of 216 on ionode
|
|
200 of 216 on ionode
|
|
201 of 216 on ionode
|
|
202 of 216 on ionode
|
|
203 of 216 on ionode
|
|
204 of 216 on ionode
|
|
205 of 216 on ionode
|
|
206 of 216 on ionode
|
|
207 of 216 on ionode
|
|
208 of 216 on ionode
|
|
209 of 216 on ionode
|
|
210 of 216 on ionode
|
|
211 of 216 on ionode
|
|
212 of 216 on ionode
|
|
213 of 216 on ionode
|
|
214 of 216 on ionode
|
|
215 of 216 on ionode
|
|
216 of 216 on ionode
|
|
|
|
AMN calculated
|
|
|
|
MMN
|
|
k points = 216 in 1 pools
|
|
1 of 216 on ionode
|
|
2 of 216 on ionode
|
|
3 of 216 on ionode
|
|
4 of 216 on ionode
|
|
5 of 216 on ionode
|
|
6 of 216 on ionode
|
|
7 of 216 on ionode
|
|
8 of 216 on ionode
|
|
9 of 216 on ionode
|
|
10 of 216 on ionode
|
|
11 of 216 on ionode
|
|
12 of 216 on ionode
|
|
13 of 216 on ionode
|
|
14 of 216 on ionode
|
|
15 of 216 on ionode
|
|
16 of 216 on ionode
|
|
17 of 216 on ionode
|
|
18 of 216 on ionode
|
|
19 of 216 on ionode
|
|
20 of 216 on ionode
|
|
21 of 216 on ionode
|
|
22 of 216 on ionode
|
|
23 of 216 on ionode
|
|
24 of 216 on ionode
|
|
25 of 216 on ionode
|
|
26 of 216 on ionode
|
|
27 of 216 on ionode
|
|
28 of 216 on ionode
|
|
29 of 216 on ionode
|
|
30 of 216 on ionode
|
|
31 of 216 on ionode
|
|
32 of 216 on ionode
|
|
33 of 216 on ionode
|
|
34 of 216 on ionode
|
|
35 of 216 on ionode
|
|
36 of 216 on ionode
|
|
37 of 216 on ionode
|
|
38 of 216 on ionode
|
|
39 of 216 on ionode
|
|
40 of 216 on ionode
|
|
41 of 216 on ionode
|
|
42 of 216 on ionode
|
|
43 of 216 on ionode
|
|
44 of 216 on ionode
|
|
45 of 216 on ionode
|
|
46 of 216 on ionode
|
|
47 of 216 on ionode
|
|
48 of 216 on ionode
|
|
49 of 216 on ionode
|
|
50 of 216 on ionode
|
|
51 of 216 on ionode
|
|
52 of 216 on ionode
|
|
53 of 216 on ionode
|
|
54 of 216 on ionode
|
|
55 of 216 on ionode
|
|
56 of 216 on ionode
|
|
57 of 216 on ionode
|
|
58 of 216 on ionode
|
|
59 of 216 on ionode
|
|
60 of 216 on ionode
|
|
61 of 216 on ionode
|
|
62 of 216 on ionode
|
|
63 of 216 on ionode
|
|
64 of 216 on ionode
|
|
65 of 216 on ionode
|
|
66 of 216 on ionode
|
|
67 of 216 on ionode
|
|
68 of 216 on ionode
|
|
69 of 216 on ionode
|
|
70 of 216 on ionode
|
|
71 of 216 on ionode
|
|
72 of 216 on ionode
|
|
73 of 216 on ionode
|
|
74 of 216 on ionode
|
|
75 of 216 on ionode
|
|
76 of 216 on ionode
|
|
77 of 216 on ionode
|
|
78 of 216 on ionode
|
|
79 of 216 on ionode
|
|
80 of 216 on ionode
|
|
81 of 216 on ionode
|
|
82 of 216 on ionode
|
|
83 of 216 on ionode
|
|
84 of 216 on ionode
|
|
85 of 216 on ionode
|
|
86 of 216 on ionode
|
|
87 of 216 on ionode
|
|
88 of 216 on ionode
|
|
89 of 216 on ionode
|
|
90 of 216 on ionode
|
|
91 of 216 on ionode
|
|
92 of 216 on ionode
|
|
93 of 216 on ionode
|
|
94 of 216 on ionode
|
|
95 of 216 on ionode
|
|
96 of 216 on ionode
|
|
97 of 216 on ionode
|
|
98 of 216 on ionode
|
|
99 of 216 on ionode
|
|
100 of 216 on ionode
|
|
101 of 216 on ionode
|
|
102 of 216 on ionode
|
|
103 of 216 on ionode
|
|
104 of 216 on ionode
|
|
105 of 216 on ionode
|
|
106 of 216 on ionode
|
|
107 of 216 on ionode
|
|
108 of 216 on ionode
|
|
109 of 216 on ionode
|
|
110 of 216 on ionode
|
|
111 of 216 on ionode
|
|
112 of 216 on ionode
|
|
113 of 216 on ionode
|
|
114 of 216 on ionode
|
|
115 of 216 on ionode
|
|
116 of 216 on ionode
|
|
117 of 216 on ionode
|
|
118 of 216 on ionode
|
|
119 of 216 on ionode
|
|
120 of 216 on ionode
|
|
121 of 216 on ionode
|
|
122 of 216 on ionode
|
|
123 of 216 on ionode
|
|
124 of 216 on ionode
|
|
125 of 216 on ionode
|
|
126 of 216 on ionode
|
|
127 of 216 on ionode
|
|
128 of 216 on ionode
|
|
129 of 216 on ionode
|
|
130 of 216 on ionode
|
|
131 of 216 on ionode
|
|
132 of 216 on ionode
|
|
133 of 216 on ionode
|
|
134 of 216 on ionode
|
|
135 of 216 on ionode
|
|
136 of 216 on ionode
|
|
137 of 216 on ionode
|
|
138 of 216 on ionode
|
|
139 of 216 on ionode
|
|
140 of 216 on ionode
|
|
141 of 216 on ionode
|
|
142 of 216 on ionode
|
|
143 of 216 on ionode
|
|
144 of 216 on ionode
|
|
145 of 216 on ionode
|
|
146 of 216 on ionode
|
|
147 of 216 on ionode
|
|
148 of 216 on ionode
|
|
149 of 216 on ionode
|
|
150 of 216 on ionode
|
|
151 of 216 on ionode
|
|
152 of 216 on ionode
|
|
153 of 216 on ionode
|
|
154 of 216 on ionode
|
|
155 of 216 on ionode
|
|
156 of 216 on ionode
|
|
157 of 216 on ionode
|
|
158 of 216 on ionode
|
|
159 of 216 on ionode
|
|
160 of 216 on ionode
|
|
161 of 216 on ionode
|
|
162 of 216 on ionode
|
|
163 of 216 on ionode
|
|
164 of 216 on ionode
|
|
165 of 216 on ionode
|
|
166 of 216 on ionode
|
|
167 of 216 on ionode
|
|
168 of 216 on ionode
|
|
169 of 216 on ionode
|
|
170 of 216 on ionode
|
|
171 of 216 on ionode
|
|
172 of 216 on ionode
|
|
173 of 216 on ionode
|
|
174 of 216 on ionode
|
|
175 of 216 on ionode
|
|
176 of 216 on ionode
|
|
177 of 216 on ionode
|
|
178 of 216 on ionode
|
|
179 of 216 on ionode
|
|
180 of 216 on ionode
|
|
181 of 216 on ionode
|
|
182 of 216 on ionode
|
|
183 of 216 on ionode
|
|
184 of 216 on ionode
|
|
185 of 216 on ionode
|
|
186 of 216 on ionode
|
|
187 of 216 on ionode
|
|
188 of 216 on ionode
|
|
189 of 216 on ionode
|
|
190 of 216 on ionode
|
|
191 of 216 on ionode
|
|
192 of 216 on ionode
|
|
193 of 216 on ionode
|
|
194 of 216 on ionode
|
|
195 of 216 on ionode
|
|
196 of 216 on ionode
|
|
197 of 216 on ionode
|
|
198 of 216 on ionode
|
|
199 of 216 on ionode
|
|
200 of 216 on ionode
|
|
201 of 216 on ionode
|
|
202 of 216 on ionode
|
|
203 of 216 on ionode
|
|
204 of 216 on ionode
|
|
205 of 216 on ionode
|
|
206 of 216 on ionode
|
|
207 of 216 on ionode
|
|
208 of 216 on ionode
|
|
209 of 216 on ionode
|
|
210 of 216 on ionode
|
|
211 of 216 on ionode
|
|
212 of 216 on ionode
|
|
213 of 216 on ionode
|
|
214 of 216 on ionode
|
|
215 of 216 on ionode
|
|
216 of 216 on ionode
|
|
MMN calculated
|
|
|
|
Running Wannier90
|
|
|
|
Wannier Function centers (cartesian, alat) and spreads (ang):
|
|
|
|
( -0.08527 0.08527 0.08527) : 2.11462
|
|
( 0.08527 0.08527 -0.08527) : 2.11462
|
|
( -0.08527 -0.08527 -0.08527) : 2.11462
|
|
( 0.08527 -0.08527 0.08527) : 2.11462
|
|
( 0.33527 0.33527 0.33527) : 2.11462
|
|
( 0.33527 0.16473 0.16473) : 2.11462
|
|
( 0.16473 0.33527 0.16473) : 2.11462
|
|
( 0.16473 0.16473 0.33527) : 2.11462
|
|
|
|
-------------------------------------------------------------------
|
|
WANNIER : 15.69s CPU 16.48s WALL ( 1 calls)
|
|
-------------------------------------------------------------------
|
|
HDF5 is NOT used in the current build. Exciton-phonon coupling calculations are disabled.
|
|
|
|
Dipole matrix elements calculated
|
|
|
|
|
|
Calculating kgmap
|
|
|
|
Progress kgmap: ########################################
|
|
kmaps : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
Symmetries of Bravais lattice: 48
|
|
Symmetries of crystal: 48
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 1
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 48
|
|
in addition sym. q -> -q+G:
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
Imposing acoustic sum rule on the dynamical matrix
|
|
Read dielectric tensor and effective charges
|
|
|
|
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 2
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 6
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.333333333 0.333333333 -0.333333333
|
|
2 0.333333333 0.333333333 -0.333333333
|
|
3 0.333333333 0.333333333 0.333333333
|
|
4 -0.333333333 0.333333333 0.333333333
|
|
5 0.333333333 -0.333333333 0.333333333
|
|
6 -0.333333333 -0.333333333 -0.333333333
|
|
7 0.333333333 -0.333333333 -0.333333333
|
|
8 -0.333333333 -0.333333333 0.333333333
|
|
Message from routine init_vloc:
|
|
Interpolation table for Vloc re-allocated
|
|
|
|
q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 )
|
|
q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 )
|
|
q( 4 ) = ( 0.3333333 0.3333333 0.3333333 )
|
|
q( 5 ) = ( -0.3333333 0.3333333 0.3333333 )
|
|
q( 6 ) = ( 0.3333333 -0.3333333 0.3333333 )
|
|
q( 7 ) = ( -0.3333333 -0.3333333 -0.3333333 )
|
|
q( 8 ) = ( 0.3333333 -0.3333333 -0.3333333 )
|
|
q( 9 ) = ( -0.3333333 -0.3333333 0.3333333 )
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 3
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 8
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 -0.666666667 0.000000000 0.000000000
|
|
3 0.000000000 -0.666666667 0.000000000
|
|
4 0.000000000 0.000000000 0.666666667
|
|
5 0.000000000 0.000000000 -0.666666667
|
|
6 0.666666667 0.000000000 0.000000000
|
|
|
|
q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
|
|
q( 11 ) = ( -0.6666667 0.0000000 0.0000000 )
|
|
q( 12 ) = ( 0.0000000 -0.6666667 0.0000000 )
|
|
q( 13 ) = ( 0.0000000 0.0000000 0.6666667 )
|
|
q( 14 ) = ( 0.0000000 0.0000000 -0.6666667 )
|
|
q( 15 ) = ( 0.6666667 0.0000000 0.0000000 )
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 4
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 4
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 0.666666667 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 -0.666666667
|
|
4 -0.666666667 0.000000000 0.666666667
|
|
5 0.000000000 -0.666666667 0.666666667
|
|
6 -0.666666667 0.666666667 0.000000000
|
|
7 -0.666666667 -0.666666667 0.000000000
|
|
8 0.666666667 0.666666667 0.000000000
|
|
9 0.666666667 -0.666666667 0.000000000
|
|
10 0.000000000 0.666666667 0.666666667
|
|
11 0.000000000 0.666666667 -0.666666667
|
|
12 0.000000000 -0.666666667 -0.666666667
|
|
|
|
q( 16 ) = ( 0.6666667 0.0000000 0.6666667 )
|
|
q( 17 ) = ( 0.6666667 0.0000000 -0.6666667 )
|
|
q( 18 ) = ( -0.6666667 0.0000000 -0.6666667 )
|
|
q( 19 ) = ( -0.6666667 -0.0000000 0.6666667 )
|
|
q( 20 ) = ( 0.0000000 -0.6666667 0.6666667 )
|
|
q( 21 ) = ( -0.6666667 0.6666667 0.0000000 )
|
|
q( 22 ) = ( -0.6666667 -0.6666667 0.0000000 )
|
|
q( 23 ) = ( 0.6666667 0.6666667 0.0000000 )
|
|
q( 24 ) = ( 0.6666667 -0.6666667 0.0000000 )
|
|
q( 25 ) = ( 0.0000000 0.6666667 0.6666667 )
|
|
q( 26 ) = ( 0.0000000 0.6666667 -0.6666667 )
|
|
q( 27 ) = ( -0.0000000 -0.6666667 -0.6666667 )
|
|
|
|
Band disentanglement is used: nbndsub = 8
|
|
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
|
|
Number of WS vectors for electrons 339
|
|
Number of WS vectors for phonons 63
|
|
Number of WS vectors for electron-phonon 63
|
|
Maximum number of cores for efficient parallelization 126
|
|
|
|
Inside velocity step 1
|
|
|
|
|
|
Velocity matrix elements calculated
|
|
|
|
|
|
Bloch2wane: 1 / 27
|
|
Bloch2wane: 2 / 27
|
|
Bloch2wane: 3 / 27
|
|
Bloch2wane: 4 / 27
|
|
Bloch2wane: 5 / 27
|
|
Bloch2wane: 6 / 27
|
|
Bloch2wane: 7 / 27
|
|
Bloch2wane: 8 / 27
|
|
Bloch2wane: 9 / 27
|
|
Bloch2wane: 10 / 27
|
|
Bloch2wane: 11 / 27
|
|
Bloch2wane: 12 / 27
|
|
Bloch2wane: 13 / 27
|
|
Bloch2wane: 14 / 27
|
|
Bloch2wane: 15 / 27
|
|
Bloch2wane: 16 / 27
|
|
Bloch2wane: 17 / 27
|
|
Bloch2wane: 18 / 27
|
|
Bloch2wane: 19 / 27
|
|
Bloch2wane: 20 / 27
|
|
Bloch2wane: 21 / 27
|
|
Bloch2wane: 22 / 27
|
|
Bloch2wane: 23 / 27
|
|
Bloch2wane: 24 / 27
|
|
Bloch2wane: 25 / 27
|
|
Bloch2wane: 26 / 27
|
|
Bloch2wane: 27 / 27
|
|
Bloch2wanp: 1 / 63
|
|
Bloch2wanp: 2 / 63
|
|
Bloch2wanp: 3 / 63
|
|
Bloch2wanp: 4 / 63
|
|
Bloch2wanp: 5 / 63
|
|
Bloch2wanp: 6 / 63
|
|
Bloch2wanp: 7 / 63
|
|
Bloch2wanp: 8 / 63
|
|
Bloch2wanp: 9 / 63
|
|
Bloch2wanp: 10 / 63
|
|
Bloch2wanp: 11 / 63
|
|
Bloch2wanp: 12 / 63
|
|
Bloch2wanp: 13 / 63
|
|
Bloch2wanp: 14 / 63
|
|
Bloch2wanp: 15 / 63
|
|
Bloch2wanp: 16 / 63
|
|
Bloch2wanp: 17 / 63
|
|
Bloch2wanp: 18 / 63
|
|
Bloch2wanp: 19 / 63
|
|
Bloch2wanp: 20 / 63
|
|
Bloch2wanp: 21 / 63
|
|
Bloch2wanp: 22 / 63
|
|
Bloch2wanp: 23 / 63
|
|
Bloch2wanp: 24 / 63
|
|
Bloch2wanp: 25 / 63
|
|
Bloch2wanp: 26 / 63
|
|
Bloch2wanp: 27 / 63
|
|
Bloch2wanp: 28 / 63
|
|
Bloch2wanp: 29 / 63
|
|
Bloch2wanp: 30 / 63
|
|
Bloch2wanp: 31 / 63
|
|
Bloch2wanp: 32 / 63
|
|
Bloch2wanp: 33 / 63
|
|
Bloch2wanp: 34 / 63
|
|
Bloch2wanp: 35 / 63
|
|
Bloch2wanp: 36 / 63
|
|
Bloch2wanp: 37 / 63
|
|
Bloch2wanp: 38 / 63
|
|
Bloch2wanp: 39 / 63
|
|
Bloch2wanp: 40 / 63
|
|
Bloch2wanp: 41 / 63
|
|
Bloch2wanp: 42 / 63
|
|
Bloch2wanp: 43 / 63
|
|
Bloch2wanp: 44 / 63
|
|
Bloch2wanp: 45 / 63
|
|
Bloch2wanp: 46 / 63
|
|
Bloch2wanp: 47 / 63
|
|
Bloch2wanp: 48 / 63
|
|
Bloch2wanp: 49 / 63
|
|
Bloch2wanp: 50 / 63
|
|
Bloch2wanp: 51 / 63
|
|
Bloch2wanp: 52 / 63
|
|
Bloch2wanp: 53 / 63
|
|
Bloch2wanp: 54 / 63
|
|
Bloch2wanp: 55 / 63
|
|
Bloch2wanp: 56 / 63
|
|
Bloch2wanp: 57 / 63
|
|
Bloch2wanp: 58 / 63
|
|
Bloch2wanp: 59 / 63
|
|
Bloch2wanp: 60 / 63
|
|
Bloch2wanp: 61 / 63
|
|
Bloch2wanp: 62 / 63
|
|
Bloch2wanp: 63 / 63
|
|
|
|
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 248Mb
|
|
VmPeak = 752Mb
|
|
===================================================================
|
|
|
|
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: 200
|
|
|
|
Fermi energy coarse grid = 6.250723 eV
|
|
|
|
===================================================================
|
|
|
|
Fermi energy corresponds to the coarse k-mesh
|
|
|
|
===================================================================
|
|
|
|
ibndmin = 2 ebndmin = 5.051 eV
|
|
ibndmax = 6 ebndmax = 7.442 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 = 248Mb
|
|
VmPeak = 752Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 82.17s CPU 85.08s WALL ( 1 calls)
|
|
dvqpsi_us3 : 71.09s CPU 72.56s WALL ( 34992 calls)
|
|
com_dvloc : 1.63s CPU 1.70s WALL ( 34992 calls)
|
|
0.00s GPU ( 34992 calls)
|
|
dvqpsi_us_on : 25.41s CPU 25.61s WALL ( 34992 calls)
|
|
calbec : 2.06s CPU 2.17s WALL ( 113184 calls)
|
|
fft : 0.00s CPU 0.63s WALL ( 14 calls)
|
|
ffts : 0.68s CPU 0.71s WALL ( 34992 calls)
|
|
fftw : 14.05s CPU 14.43s WALL ( 849758 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 13.52s CPU 14.89s WALL ( 100 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
ep: step 1 : 0.03s CPU 0.04s WALL ( 27 calls)
|
|
ep: step 2 : 3.29s CPU 3.30s WALL ( 27 calls)
|
|
wigner_seitz : 0.22s CPU 0.22s WALL ( 1 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
HamW2B : 0.37s CPU 0.38s WALL ( 21855 calls)
|
|
ephW2Bp : 9.93s CPU 11.26s WALL ( 100 calls)
|
|
ephW2B : 0.34s CPU 0.34s WALL ( 5681 calls)
|
|
vmeW2B : 2.50s CPU 2.53s WALL ( 11362 calls)
|
|
|
|
|
|
|
|
Total program execution
|
|
EPW : 1m57.53s CPU 2m 8.73s 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.
|
|
===============================================================================
|
|
|