mirror of https://gitlab.com/QEF/q-e.git
711 lines
39 KiB
Plaintext
711 lines
39 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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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.1.0 starts on 18Jul2019 at 11:28:25
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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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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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Reading data from directory:
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./sic.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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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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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 283 283 97 3119 3119 645
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Check: negative core charge= -0.000002
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--
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bravais-lattice index = 2
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lattice parameter (a_0) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 30.0000 Ry
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charge density cut-off = 120.0000 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)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 27
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
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k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
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k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
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k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
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k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
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k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
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k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
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k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
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k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
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k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
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k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
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k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
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k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
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MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
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Pseudo is Ultrasoft + core correction, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1141 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 627 points, 4 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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Q(r) pseudized with 0 coefficients
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EPW : 0.55s CPU 0.59s WALL
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EPW : 0.65s CPU 0.69s WALL
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No wavefunction gauge setting applied
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-------------------------------------------------------------------
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Wannierization on 3 x 3 x 3 electronic grid
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-------------------------------------------------------------------
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Spin CASE ( default = unpolarized )
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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 = 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 = 4
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- Number of bands is ( 4)
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- Number of total bands is ( 4)
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- Number of excluded bands is ( 0)
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- Number of wannier functions is ( 4)
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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 = 27 in 1 pools
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1 of 27 on ionode
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2 of 27 on ionode
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3 of 27 on ionode
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4 of 27 on ionode
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5 of 27 on ionode
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6 of 27 on ionode
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7 of 27 on ionode
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8 of 27 on ionode
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9 of 27 on ionode
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10 of 27 on ionode
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11 of 27 on ionode
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12 of 27 on ionode
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13 of 27 on ionode
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14 of 27 on ionode
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15 of 27 on ionode
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16 of 27 on ionode
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17 of 27 on ionode
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18 of 27 on ionode
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19 of 27 on ionode
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20 of 27 on ionode
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21 of 27 on ionode
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22 of 27 on ionode
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23 of 27 on ionode
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24 of 27 on ionode
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25 of 27 on ionode
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26 of 27 on ionode
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27 of 27 on ionode
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AMN calculated
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MMN
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k points = 27 in 1 pools
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1 of 27 on ionode
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2 of 27 on ionode
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3 of 27 on ionode
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4 of 27 on ionode
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5 of 27 on ionode
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6 of 27 on ionode
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7 of 27 on ionode
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8 of 27 on ionode
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9 of 27 on ionode
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10 of 27 on ionode
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11 of 27 on ionode
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12 of 27 on ionode
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13 of 27 on ionode
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14 of 27 on ionode
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15 of 27 on ionode
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16 of 27 on ionode
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17 of 27 on ionode
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18 of 27 on ionode
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19 of 27 on ionode
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20 of 27 on ionode
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21 of 27 on ionode
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22 of 27 on ionode
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23 of 27 on ionode
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24 of 27 on ionode
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25 of 27 on ionode
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26 of 27 on ionode
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27 of 27 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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( 0.16227 0.16227 0.16227) : 0.87291
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( 0.16227 -0.16227 -0.16227) : 0.87291
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( -0.16227 0.16227 -0.16227) : 0.87291
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( -0.16227 -0.16227 0.16227) : 0.87291
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-------------------------------------------------------------------
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WANNIER : 2.16s CPU 2.17s WALL ( 1 calls)
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-------------------------------------------------------------------
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.20s CPU 0.21s WALL ( 1 calls)
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 24
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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: 24
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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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Imposing acoustic sum rule on the dynamical matrix
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Read dielectric tensor and effective charges
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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: 6
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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 -0.333333333 0.333333333 -0.333333333
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2 0.333333333 0.333333333 0.333333333
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3 0.333333333 -0.333333333 -0.333333333
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4 -0.333333333 -0.333333333 0.333333333
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In addition there is the -q list:
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1 0.333333333 -0.333333333 0.333333333
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2 -0.333333333 -0.333333333 -0.333333333
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3 -0.333333333 0.333333333 0.333333333
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4 0.333333333 0.333333333 -0.333333333
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q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 )
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q( 3 ) = ( 0.3333333 -0.3333333 0.3333333 )
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q( 4 ) = ( 0.3333333 0.3333333 0.3333333 )
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q( 5 ) = ( -0.3333333 -0.3333333 -0.3333333 )
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q( 6 ) = ( 0.3333333 -0.3333333 -0.3333333 )
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q( 7 ) = ( -0.3333333 0.3333333 0.3333333 )
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q( 8 ) = ( -0.3333333 -0.3333333 0.3333333 )
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q( 9 ) = ( 0.3333333 0.3333333 -0.3333333 )
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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: 4
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Number of q in the star = 6
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List of q in the star:
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1 0.000000000 0.666666667 0.000000000
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2 0.000000000 0.000000000 -0.666666667
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3 -0.666666667 0.000000000 0.000000000
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4 0.666666667 0.000000000 0.000000000
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5 0.000000000 -0.666666667 0.000000000
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6 0.000000000 0.000000000 0.666666667
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q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
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q( 11 ) = ( 0.0000000 0.0000000 -0.6666667 )
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q( 12 ) = ( -0.6666667 0.0000000 0.0000000 )
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q( 13 ) = ( 0.6666667 0.0000000 0.0000000 )
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q( 14 ) = ( 0.0000000 -0.6666667 0.0000000 )
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q( 15 ) = ( 0.0000000 0.0000000 0.6666667 )
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===================================================================
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irreducible q point # 4
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===================================================================
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Symmetries of small group of q: 2
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Number of q in the star = 12
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List of q in the star:
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1 0.666666667 0.000000000 0.666666667
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2 -0.666666667 0.000000000 -0.666666667
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3 0.666666667 -0.666666667 0.000000000
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4 0.000000000 -0.666666667 0.666666667
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5 0.000000000 -0.666666667 -0.666666667
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6 -0.666666667 0.000000000 0.666666667
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7 0.666666667 0.666666667 0.000000000
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8 -0.666666667 -0.666666667 0.000000000
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9 -0.666666667 0.666666667 0.000000000
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10 0.666666667 0.000000000 -0.666666667
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11 0.000000000 0.666666667 0.666666667
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12 0.000000000 0.666666667 -0.666666667
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q( 16 ) = ( 0.6666667 0.0000000 0.6666667 )
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q( 17 ) = ( -0.6666667 0.0000000 -0.6666667 )
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q( 18 ) = ( 0.6666667 -0.6666667 0.0000000 )
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q( 19 ) = ( 0.0000000 -0.6666667 0.6666667 )
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q( 20 ) = ( 0.0000000 -0.6666667 -0.6666667 )
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q( 21 ) = ( -0.6666667 0.0000000 0.6666667 )
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q( 22 ) = ( 0.6666667 0.6666667 0.0000000 )
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q( 23 ) = ( -0.6666667 -0.6666667 0.0000000 )
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q( 24 ) = ( -0.6666667 0.6666667 0.0000000 )
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q( 25 ) = ( 0.6666667 0.0000000 -0.6666667 )
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q( 26 ) = ( 0.0000000 0.6666667 0.6666667 )
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q( 27 ) = ( 0.0000000 0.6666667 -0.6666667 )
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Writing epmatq on .epb files
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The .epb files have been correctly written
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Computes the analytic long-range interaction for polar materials [lpolar]
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Construct the Wigner-Seitz cell using Wannier centers and atomic positions
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Number of WS vectors for electrons 79
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Number of WS vectors for phonons 63
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Number of WS vectors for electron-phonon 53
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Maximum number of cores for efficient parallelization 106
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Velocity matrix elements calculated
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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 = 32Mb
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VmPeak = 304Mb
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===================================================================
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Using q-mesh file: pathq.dat
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WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
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Size of q point mesh for interpolation: 4
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Using k-mesh file: path.dat
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Size of k point mesh for interpolation: 2
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Max number of k points per pool: 2
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Fermi energy coarse grid = 0.000000 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 9.558074 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 2 ebndmin = 0.699
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ibndmax = 4 ebndmax = 0.699
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Number of ep-matrix elements per pool : 54 ~= 0.42 Kb (@ 8 bytes/ DP)
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We only need to compute 4 q-points
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Electron-phonon vertex |g| (meV)
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iq = 1 coord.: 0.0000000 0.0000000 0.0000000
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
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------------------------------------------------------------------------------
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2 2 1 9.5160 9.5160 0.0000 0.7105156944E+02
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2 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
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2 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
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2 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
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2 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
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2 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
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2 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
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2 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
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2 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
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2 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
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2 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
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2 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
2 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
2 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
2 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
2 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
2 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
2 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 2 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
3 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
3 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 2 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 2 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 2 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 2 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 2 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 2 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 3 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 3 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 3 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 3 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 3 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 3 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 4 1 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 4 2 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 4 3 9.5160 9.5160 0.0000 0.7105156944E+02
|
|
4 4 4 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 4 5 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
4 4 6 9.5160 9.5160 97.7200 0.1133830465E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 2 coord.: 0.0000000 0.0000000 0.3333333
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
2 2 1 9.5160 3.3222 29.0824 0.2652520458E+02
|
|
2 2 2 9.5160 3.3222 29.0824 0.2652520458E+02
|
|
2 2 3 9.5160 3.3222 62.4456 0.1230957038E+03
|
|
2 2 4 9.5160 3.3222 94.9622 0.1220076049E+03
|
|
2 2 5 9.5160 3.3222 94.9622 0.1220076049E+03
|
|
2 2 6 9.5160 3.3222 109.8472 0.1427516895E+03
|
|
2 3 1 9.5160 8.6634 29.0824 0.2652520458E+02
|
|
2 3 2 9.5160 8.6634 29.0824 0.2652520458E+02
|
|
2 3 3 9.5160 8.6634 62.4456 0.1230957038E+03
|
|
2 3 4 9.5160 8.6634 94.9622 0.1220076049E+03
|
|
2 3 5 9.5160 8.6634 94.9622 0.1220076049E+03
|
|
2 3 6 9.5160 8.6634 109.8472 0.1427516895E+03
|
|
2 4 1 9.5160 8.6634 29.0824 0.2652520458E+02
|
|
2 4 2 9.5160 8.6634 29.0824 0.2652520458E+02
|
|
2 4 3 9.5160 8.6634 62.4456 0.1230957038E+03
|
|
2 4 4 9.5160 8.6634 94.9622 0.1220076049E+03
|
|
2 4 5 9.5160 8.6634 94.9622 0.1220076049E+03
|
|
2 4 6 9.5160 8.6634 109.8472 0.1427516895E+03
|
|
3 2 1 9.5160 3.3222 29.0824 0.2870864899E+02
|
|
3 2 2 9.5160 3.3222 29.0824 0.2870864899E+02
|
|
3 2 3 9.5160 3.3222 62.4456 0.1120403959E+03
|
|
3 2 4 9.5160 3.3222 94.9622 0.1020432439E+03
|
|
3 2 5 9.5160 3.3222 94.9622 0.1020432439E+03
|
|
3 2 6 9.5160 3.3222 109.8472 0.1358284440E+03
|
|
3 3 1 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
3 3 2 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
3 3 3 9.5160 8.6634 62.4456 0.1120403959E+03
|
|
3 3 4 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
3 3 5 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
3 3 6 9.5160 8.6634 109.8472 0.1358284440E+03
|
|
3 4 1 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
3 4 2 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
3 4 3 9.5160 8.6634 62.4456 0.1120403959E+03
|
|
3 4 4 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
3 4 5 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
3 4 6 9.5160 8.6634 109.8472 0.1358284440E+03
|
|
4 2 1 9.5160 3.3222 29.0824 0.2870864899E+02
|
|
4 2 2 9.5160 3.3222 29.0824 0.2870864899E+02
|
|
4 2 3 9.5160 3.3222 62.4456 0.1120403959E+03
|
|
4 2 4 9.5160 3.3222 94.9622 0.1020432439E+03
|
|
4 2 5 9.5160 3.3222 94.9622 0.1020432439E+03
|
|
4 2 6 9.5160 3.3222 109.8472 0.1358284440E+03
|
|
4 3 1 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
4 3 2 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
4 3 3 9.5160 8.6634 62.4456 0.1120403959E+03
|
|
4 3 4 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
4 3 5 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
4 3 6 9.5160 8.6634 109.8472 0.1358284440E+03
|
|
4 4 1 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
4 4 2 9.5160 8.6634 29.0824 0.2870864899E+02
|
|
4 4 3 9.5160 8.6634 62.4456 0.1120403959E+03
|
|
4 4 4 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
4 4 5 9.5160 8.6634 94.9622 0.1020432439E+03
|
|
4 4 6 9.5160 8.6634 109.8472 0.1358284440E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 3 coord.: 0.0000000 0.3333333 0.3333333
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
2 2 1 9.5160 4.4527 40.9402 0.2503203409E+02
|
|
2 2 2 9.5160 4.4527 40.9402 0.2503203409E+02
|
|
2 2 3 9.5160 4.4527 62.8224 0.1038382681E+03
|
|
2 2 4 9.5160 4.4527 94.4487 0.9178196864E+02
|
|
2 2 5 9.5160 4.4527 94.4487 0.9178196864E+02
|
|
2 2 6 9.5160 4.4527 109.8467 0.1301973057E+03
|
|
2 3 1 9.5160 6.8890 40.9402 0.2503203409E+02
|
|
2 3 2 9.5160 6.8890 40.9402 0.2503203409E+02
|
|
2 3 3 9.5160 6.8890 62.8224 0.1038382681E+03
|
|
2 3 4 9.5160 6.8890 94.4487 0.9178196864E+02
|
|
2 3 5 9.5160 6.8890 94.4487 0.9178196864E+02
|
|
2 3 6 9.5160 6.8890 109.8467 0.1301973057E+03
|
|
2 4 1 9.5160 6.8890 40.9402 0.2503203409E+02
|
|
2 4 2 9.5160 6.8890 40.9402 0.2503203409E+02
|
|
2 4 3 9.5160 6.8890 62.8224 0.1038382681E+03
|
|
2 4 4 9.5160 6.8890 94.4487 0.9178196864E+02
|
|
2 4 5 9.5160 6.8890 94.4487 0.9178196864E+02
|
|
2 4 6 9.5160 6.8890 109.8467 0.1301973057E+03
|
|
3 2 1 9.5160 4.4527 40.9402 0.2618277177E+02
|
|
3 2 2 9.5160 4.4527 40.9402 0.2618277177E+02
|
|
3 2 3 9.5160 4.4527 62.8224 0.1111840682E+03
|
|
3 2 4 9.5160 4.4527 94.4487 0.8996260816E+02
|
|
3 2 5 9.5160 4.4527 94.4487 0.8996260816E+02
|
|
3 2 6 9.5160 4.4527 109.8467 0.1387681792E+03
|
|
3 3 1 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
3 3 2 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
3 3 3 9.5160 6.8890 62.8224 0.1111840682E+03
|
|
3 3 4 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
3 3 5 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
3 3 6 9.5160 6.8890 109.8467 0.1387681792E+03
|
|
3 4 1 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
3 4 2 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
3 4 3 9.5160 6.8890 62.8224 0.1111840682E+03
|
|
3 4 4 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
3 4 5 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
3 4 6 9.5160 6.8890 109.8467 0.1387681792E+03
|
|
4 2 1 9.5160 4.4527 40.9402 0.2618277177E+02
|
|
4 2 2 9.5160 4.4527 40.9402 0.2618277177E+02
|
|
4 2 3 9.5160 4.4527 62.8224 0.1111840682E+03
|
|
4 2 4 9.5160 4.4527 94.4487 0.8996260816E+02
|
|
4 2 5 9.5160 4.4527 94.4487 0.8996260816E+02
|
|
4 2 6 9.5160 4.4527 109.8467 0.1387681792E+03
|
|
4 3 1 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
4 3 2 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
4 3 3 9.5160 6.8890 62.8224 0.1111840682E+03
|
|
4 3 4 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
4 3 5 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
4 3 6 9.5160 6.8890 109.8467 0.1387681792E+03
|
|
4 4 1 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
4 4 2 9.5160 6.8890 40.9402 0.2618277177E+02
|
|
4 4 3 9.5160 6.8890 62.8224 0.1111840682E+03
|
|
4 4 4 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
4 4 5 9.5160 6.8890 94.4487 0.8996260816E+02
|
|
4 4 6 9.5160 6.8890 109.8467 0.1387681792E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 4 coord.: 0.0000000 0.3333333 -0.3333333
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV]
|
|
------------------------------------------------------------------------------
|
|
2 2 1 9.5160 2.4493 42.3930 0.4119151265E+02
|
|
2 2 2 9.5160 2.4493 58.0377 0.4478826552E+02
|
|
2 2 3 9.5160 2.4493 65.7519 0.1231646165E+03
|
|
2 2 4 9.5160 2.4493 92.7013 0.8959337007E+02
|
|
2 2 5 9.5160 2.4493 92.9890 0.5148654876E+02
|
|
2 2 6 9.5160 2.4493 106.3386 0.1205056911E+03
|
|
2 3 1 9.5160 3.8572 42.3930 0.4119151265E+02
|
|
2 3 2 9.5160 3.8572 58.0377 0.4478826552E+02
|
|
2 3 3 9.5160 3.8572 65.7519 0.1231646165E+03
|
|
2 3 4 9.5160 3.8572 92.7013 0.8959337007E+02
|
|
2 3 5 9.5160 3.8572 92.9890 0.5148654876E+02
|
|
2 3 6 9.5160 3.8572 106.3386 0.1205056911E+03
|
|
2 4 1 9.5160 7.3262 42.3930 0.4119151265E+02
|
|
2 4 2 9.5160 7.3262 58.0377 0.4478826552E+02
|
|
2 4 3 9.5160 7.3262 65.7519 0.1231646165E+03
|
|
2 4 4 9.5160 7.3262 92.7013 0.8959337007E+02
|
|
2 4 5 9.5160 7.3262 92.9890 0.5148654876E+02
|
|
2 4 6 9.5160 7.3262 106.3386 0.1205056911E+03
|
|
3 2 1 9.5160 2.4493 42.3930 0.5581128795E+02
|
|
3 2 2 9.5160 2.4493 58.0377 0.2765566519E+02
|
|
3 2 3 9.5160 2.4493 65.7519 0.1382234713E+03
|
|
3 2 4 9.5160 2.4493 92.7013 0.6599108425E+02
|
|
3 2 5 9.5160 2.4493 92.9890 0.2291371053E+02
|
|
3 2 6 9.5160 2.4493 106.3386 0.1190524613E+03
|
|
3 3 1 9.5160 3.8572 42.3930 0.5581128795E+02
|
|
3 3 2 9.5160 3.8572 58.0377 0.2765566519E+02
|
|
3 3 3 9.5160 3.8572 65.7519 0.1382234713E+03
|
|
3 3 4 9.5160 3.8572 92.7013 0.6599108425E+02
|
|
3 3 5 9.5160 3.8572 92.9890 0.2291371053E+02
|
|
3 3 6 9.5160 3.8572 106.3386 0.1190524613E+03
|
|
3 4 1 9.5160 7.3262 42.3930 0.5581128795E+02
|
|
3 4 2 9.5160 7.3262 58.0377 0.2765566519E+02
|
|
3 4 3 9.5160 7.3262 65.7519 0.1382234713E+03
|
|
3 4 4 9.5160 7.3262 92.7013 0.6599108425E+02
|
|
3 4 5 9.5160 7.3262 92.9890 0.2291371053E+02
|
|
3 4 6 9.5160 7.3262 106.3386 0.1190524613E+03
|
|
4 2 1 9.5160 2.4493 42.3930 0.4356854362E+02
|
|
4 2 2 9.5160 2.4493 58.0377 0.5721461718E+02
|
|
4 2 3 9.5160 2.4493 65.7519 0.1059348309E+03
|
|
4 2 4 9.5160 2.4493 92.7013 0.8358017184E+02
|
|
4 2 5 9.5160 2.4493 92.9890 0.4711678716E+02
|
|
4 2 6 9.5160 2.4493 106.3386 0.7812325717E+02
|
|
4 3 1 9.5160 3.8572 42.3930 0.4356854362E+02
|
|
4 3 2 9.5160 3.8572 58.0377 0.5721461718E+02
|
|
4 3 3 9.5160 3.8572 65.7519 0.1059348309E+03
|
|
4 3 4 9.5160 3.8572 92.7013 0.8358017184E+02
|
|
4 3 5 9.5160 3.8572 92.9890 0.4711678716E+02
|
|
4 3 6 9.5160 3.8572 106.3386 0.7812325717E+02
|
|
4 4 1 9.5160 7.3262 42.3930 0.4356854362E+02
|
|
4 4 2 9.5160 7.3262 58.0377 0.5721461718E+02
|
|
4 4 3 9.5160 7.3262 65.7519 0.1059348309E+03
|
|
4 4 4 9.5160 7.3262 92.7013 0.8358017184E+02
|
|
4 4 5 9.5160 7.3262 92.9890 0.4711678716E+02
|
|
4 4 6 9.5160 7.3262 106.3386 0.7812325717E+02
|
|
------------------------------------------------------------------------------
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 32Mb
|
|
VmPeak = 308Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
dvanqq2 : 0.46s CPU 0.46s WALL ( 27 calls)
|
|
elphon_wrap : 16.11s CPU 16.23s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 1.05s CPU 1.05s WALL ( 28 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
init_us_1 : 0.64s CPU 0.64s WALL ( 4 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dvanqq2 : 0.46s CPU 0.46s WALL ( 27 calls)
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.70s CPU 0.73s WALL ( 1 calls)
|
|
ep-interp : 0.02s CPU 0.02s WALL ( 4 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 : 0.00s CPU 0.00s WALL ( 162 calls)
|
|
ep: step 2 : 0.05s CPU 0.05s WALL ( 162 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
ephW2Bp : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 19.62s CPU 19.82s WALL
|
|
|
|
|
|
Please consider citing:
|
|
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
|
|
In addition, if you used anisotropic Eliashberg superconductivity please cite:
|
|
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
|
if you used transport properties (scattering rates, mobility) please cite:
|
|
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|