mirror of https://gitlab.com/QEF/q-e.git
717 lines
39 KiB
Plaintext
717 lines
39 KiB
Plaintext
TACC: Starting up job 694598
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TACC: Starting parallel tasks...
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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.5.2.0 starts on 25Mar2020 at 1:29:47
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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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Fft bands division: nmany = 1
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Reading xml 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 Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
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file C.pbe-n-kjpaw_psl.1.0.0.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= -0.000277
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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) = 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-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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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-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1073 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 : 0.76s CPU 0.88s WALL
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EPW : 0.82s CPU 0.94s WALL
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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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( 0.16229 0.16229 0.16229) : 0.87713
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( 0.16229 -0.16229 -0.16229) : 0.87713
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( -0.16229 0.16229 -0.16229) : 0.87713
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( -0.16229 -0.16229 0.16229) : 0.87713
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-------------------------------------------------------------------
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WANNIER : 0.81s CPU 0.92s WALL ( 1 calls)
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-------------------------------------------------------------------
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Calculating kgmap
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Progress kgmap: ########################################
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kmaps : 0.01s CPU 0.04s 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 = 136Mb
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VmPeak = 2054Mb
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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 = 9.552123 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 9.594218 eV
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===================================================================
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ibndmin = 2 ebndmin = 0.702
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ibndmax = 4 ebndmax = 0.702
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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 9.5521 9.5521 0.0000 0.2769127020E+03
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2 2 2 9.5521 9.5521 0.0000 0.2769127020E+03
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2 2 3 9.5521 9.5521 0.0000 0.2769127020E+03
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2 2 4 9.5521 9.5521 98.7486 0.1127850863E+03
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2 2 5 9.5521 9.5521 98.7486 0.1127850863E+03
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2 2 6 9.5521 9.5521 98.7486 0.1127850863E+03
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2 3 1 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 3 2 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 3 3 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 3 4 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
2 3 5 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
2 3 6 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
2 4 1 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 4 2 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 4 3 9.5521 9.5521 0.0000 0.2769127020E+03
|
|
2 4 4 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
2 4 5 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
2 4 6 9.5521 9.5521 98.7486 0.1127850863E+03
|
|
3 2 1 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 2 2 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 2 3 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 2 4 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 2 5 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 2 6 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 3 1 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 3 2 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 3 3 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 3 4 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 3 5 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 3 6 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 4 1 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 4 2 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 4 3 9.5521 9.5521 0.0000 0.2741125605E+03
|
|
3 4 4 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 4 5 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
3 4 6 9.5521 9.5521 98.7486 0.1127850500E+03
|
|
4 2 1 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 2 2 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 2 3 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 2 4 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 2 5 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 2 6 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 3 1 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 3 2 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 3 3 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 3 4 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 3 5 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 3 6 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 4 1 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 4 2 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 4 3 9.5521 9.5521 0.0000 0.2748971435E+03
|
|
4 4 4 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 4 5 9.5521 9.5521 98.7486 0.1127850725E+03
|
|
4 4 6 9.5521 9.5521 98.7486 0.1127850725E+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 9.5521 3.3283 28.0078 0.3155704428E+02
|
|
2 2 2 9.5521 3.3283 28.0078 0.3155704428E+02
|
|
2 2 3 9.5521 3.3283 61.6002 0.8858701117E+02
|
|
2 2 4 9.5521 3.3283 95.1496 0.7560715261E+02
|
|
2 2 5 9.5521 3.3283 95.1496 0.7560715261E+02
|
|
2 2 6 9.5521 3.3283 108.2090 0.1238618212E+03
|
|
2 3 1 9.5521 8.6945 28.0078 0.3155704428E+02
|
|
2 3 2 9.5521 8.6945 28.0078 0.3155704428E+02
|
|
2 3 3 9.5521 8.6945 61.6002 0.8858701117E+02
|
|
2 3 4 9.5521 8.6945 95.1496 0.7560715261E+02
|
|
2 3 5 9.5521 8.6945 95.1496 0.7560715261E+02
|
|
2 3 6 9.5521 8.6945 108.2090 0.1238618212E+03
|
|
2 4 1 9.5521 8.6945 28.0078 0.3155704428E+02
|
|
2 4 2 9.5521 8.6945 28.0078 0.3155704428E+02
|
|
2 4 3 9.5521 8.6945 61.6002 0.8858701117E+02
|
|
2 4 4 9.5521 8.6945 95.1496 0.7560715261E+02
|
|
2 4 5 9.5521 8.6945 95.1496 0.7560715261E+02
|
|
2 4 6 9.5521 8.6945 108.2090 0.1238618212E+03
|
|
3 2 1 9.5521 3.3283 28.0078 0.2570528109E+02
|
|
3 2 2 9.5521 3.3283 28.0078 0.2570528109E+02
|
|
3 2 3 9.5521 3.3283 61.6002 0.1226061451E+03
|
|
3 2 4 9.5521 3.3283 95.1496 0.1223172104E+03
|
|
3 2 5 9.5521 3.3283 95.1496 0.1223172104E+03
|
|
3 2 6 9.5521 3.3283 108.2090 0.1483349625E+03
|
|
3 3 1 9.5521 8.6945 28.0078 0.2570528109E+02
|
|
3 3 2 9.5521 8.6945 28.0078 0.2570528109E+02
|
|
3 3 3 9.5521 8.6945 61.6002 0.1226061451E+03
|
|
3 3 4 9.5521 8.6945 95.1496 0.1223172104E+03
|
|
3 3 5 9.5521 8.6945 95.1496 0.1223172104E+03
|
|
3 3 6 9.5521 8.6945 108.2090 0.1483349625E+03
|
|
3 4 1 9.5521 8.6945 28.0078 0.2570528109E+02
|
|
3 4 2 9.5521 8.6945 28.0078 0.2570528109E+02
|
|
3 4 3 9.5521 8.6945 61.6002 0.1226061451E+03
|
|
3 4 4 9.5521 8.6945 95.1496 0.1223172104E+03
|
|
3 4 5 9.5521 8.6945 95.1496 0.1223172104E+03
|
|
3 4 6 9.5521 8.6945 108.2090 0.1483349625E+03
|
|
4 2 1 9.5521 3.3283 28.0078 0.2570527889E+02
|
|
4 2 2 9.5521 3.3283 28.0078 0.2570527889E+02
|
|
4 2 3 9.5521 3.3283 61.6002 0.1226061116E+03
|
|
4 2 4 9.5521 3.3283 95.1496 0.1223172109E+03
|
|
4 2 5 9.5521 3.3283 95.1496 0.1223172109E+03
|
|
4 2 6 9.5521 3.3283 108.2090 0.1483349729E+03
|
|
4 3 1 9.5521 8.6945 28.0078 0.2570527889E+02
|
|
4 3 2 9.5521 8.6945 28.0078 0.2570527889E+02
|
|
4 3 3 9.5521 8.6945 61.6002 0.1226061116E+03
|
|
4 3 4 9.5521 8.6945 95.1496 0.1223172109E+03
|
|
4 3 5 9.5521 8.6945 95.1496 0.1223172109E+03
|
|
4 3 6 9.5521 8.6945 108.2090 0.1483349729E+03
|
|
4 4 1 9.5521 8.6945 28.0078 0.2570527889E+02
|
|
4 4 2 9.5521 8.6945 28.0078 0.2570527889E+02
|
|
4 4 3 9.5521 8.6945 61.6002 0.1226061116E+03
|
|
4 4 4 9.5521 8.6945 95.1496 0.1223172109E+03
|
|
4 4 5 9.5521 8.6945 95.1496 0.1223172109E+03
|
|
4 4 6 9.5521 8.6945 108.2090 0.1483349729E+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 9.5521 4.4517 40.1112 0.3838770772E+02
|
|
2 2 2 9.5521 4.4517 40.1112 0.3838770772E+02
|
|
2 2 3 9.5521 4.4517 61.4227 0.2949046791E+02
|
|
2 2 4 9.5521 4.4517 94.0750 0.1194892096E+03
|
|
2 2 5 9.5521 4.4517 94.0750 0.1194892096E+03
|
|
2 2 6 9.5521 4.4517 107.7452 0.4911916777E+02
|
|
2 3 1 9.5521 6.9129 40.1112 0.3838770772E+02
|
|
2 3 2 9.5521 6.9129 40.1112 0.3838770772E+02
|
|
2 3 3 9.5521 6.9129 61.4227 0.2949046791E+02
|
|
2 3 4 9.5521 6.9129 94.0750 0.1194892096E+03
|
|
2 3 5 9.5521 6.9129 94.0750 0.1194892096E+03
|
|
2 3 6 9.5521 6.9129 107.7452 0.4911916777E+02
|
|
2 4 1 9.5521 6.9129 40.1112 0.3838770772E+02
|
|
2 4 2 9.5521 6.9129 40.1112 0.3838770772E+02
|
|
2 4 3 9.5521 6.9129 61.4227 0.2949046791E+02
|
|
2 4 4 9.5521 6.9129 94.0750 0.1194892096E+03
|
|
2 4 5 9.5521 6.9129 94.0750 0.1194892096E+03
|
|
2 4 6 9.5521 6.9129 107.7452 0.4911916777E+02
|
|
3 2 1 9.5521 4.4517 40.1112 0.1146912985E+02
|
|
3 2 2 9.5521 4.4517 40.1112 0.1146912985E+02
|
|
3 2 3 9.5521 4.4517 61.4227 0.1252587701E+03
|
|
3 2 4 9.5521 4.4517 94.0750 0.7205465009E+02
|
|
3 2 5 9.5521 4.4517 94.0750 0.7205465009E+02
|
|
3 2 6 9.5521 4.4517 107.7452 0.1675717595E+03
|
|
3 3 1 9.5521 6.9129 40.1112 0.1146912985E+02
|
|
3 3 2 9.5521 6.9129 40.1112 0.1146912985E+02
|
|
3 3 3 9.5521 6.9129 61.4227 0.1252587701E+03
|
|
3 3 4 9.5521 6.9129 94.0750 0.7205465009E+02
|
|
3 3 5 9.5521 6.9129 94.0750 0.7205465009E+02
|
|
3 3 6 9.5521 6.9129 107.7452 0.1675717595E+03
|
|
3 4 1 9.5521 6.9129 40.1112 0.1146912985E+02
|
|
3 4 2 9.5521 6.9129 40.1112 0.1146912985E+02
|
|
3 4 3 9.5521 6.9129 61.4227 0.1252587701E+03
|
|
3 4 4 9.5521 6.9129 94.0750 0.7205465009E+02
|
|
3 4 5 9.5521 6.9129 94.0750 0.7205465009E+02
|
|
3 4 6 9.5521 6.9129 107.7452 0.1675717595E+03
|
|
4 2 1 9.5521 4.4517 40.1112 0.1146912472E+02
|
|
4 2 2 9.5521 4.4517 40.1112 0.1146912472E+02
|
|
4 2 3 9.5521 4.4517 61.4227 0.1252587405E+03
|
|
4 2 4 9.5521 4.4517 94.0750 0.7205467251E+02
|
|
4 2 5 9.5521 4.4517 94.0750 0.7205467251E+02
|
|
4 2 6 9.5521 4.4517 107.7452 0.1675719645E+03
|
|
4 3 1 9.5521 6.9129 40.1112 0.1146912472E+02
|
|
4 3 2 9.5521 6.9129 40.1112 0.1146912472E+02
|
|
4 3 3 9.5521 6.9129 61.4227 0.1252587405E+03
|
|
4 3 4 9.5521 6.9129 94.0750 0.7205467251E+02
|
|
4 3 5 9.5521 6.9129 94.0750 0.7205467251E+02
|
|
4 3 6 9.5521 6.9129 107.7452 0.1675719645E+03
|
|
4 4 1 9.5521 6.9129 40.1112 0.1146912472E+02
|
|
4 4 2 9.5521 6.9129 40.1112 0.1146912472E+02
|
|
4 4 3 9.5521 6.9129 61.4227 0.1252587405E+03
|
|
4 4 4 9.5521 6.9129 94.0750 0.7205467251E+02
|
|
4 4 5 9.5521 6.9129 94.0750 0.7205467251E+02
|
|
4 4 6 9.5521 6.9129 107.7452 0.1675719645E+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 9.5521 2.4565 40.9168 0.6102912982E+02
|
|
2 2 2 9.5521 2.4565 57.4580 0.5307648244E+02
|
|
2 2 3 9.5521 2.4565 65.7166 0.1108127663E+03
|
|
2 2 4 9.5521 2.4565 87.7726 0.6611102997E+02
|
|
2 2 5 9.5521 2.4565 91.2066 0.2265804111E+01
|
|
2 2 6 9.5521 2.4565 102.6718 0.1271723421E+03
|
|
2 3 1 9.5521 3.8751 40.9168 0.6102912982E+02
|
|
2 3 2 9.5521 3.8751 57.4580 0.5307648244E+02
|
|
2 3 3 9.5521 3.8751 65.7166 0.1108127663E+03
|
|
2 3 4 9.5521 3.8751 87.7726 0.6611102997E+02
|
|
2 3 5 9.5521 3.8751 91.2066 0.2265804111E+01
|
|
2 3 6 9.5521 3.8751 102.6718 0.1271723421E+03
|
|
2 4 1 9.5521 7.3519 40.9168 0.6102912982E+02
|
|
2 4 2 9.5521 7.3519 57.4580 0.5307648244E+02
|
|
2 4 3 9.5521 7.3519 65.7166 0.1108127663E+03
|
|
2 4 4 9.5521 7.3519 87.7726 0.6611102997E+02
|
|
2 4 5 9.5521 7.3519 91.2066 0.2265804111E+01
|
|
2 4 6 9.5521 7.3519 102.6718 0.1271723421E+03
|
|
3 2 1 9.5521 2.4565 40.9168 0.1689539758E+02
|
|
3 2 2 9.5521 2.4565 57.4580 0.4414671054E+02
|
|
3 2 3 9.5521 2.4565 65.7166 0.1091846971E+03
|
|
3 2 4 9.5521 2.4565 87.7726 0.5560889061E+02
|
|
3 2 5 9.5521 2.4565 91.2066 0.9114112015E+02
|
|
3 2 6 9.5521 2.4565 102.6718 0.3705635430E+02
|
|
3 3 1 9.5521 3.8751 40.9168 0.1689539758E+02
|
|
3 3 2 9.5521 3.8751 57.4580 0.4414671054E+02
|
|
3 3 3 9.5521 3.8751 65.7166 0.1091846971E+03
|
|
3 3 4 9.5521 3.8751 87.7726 0.5560889061E+02
|
|
3 3 5 9.5521 3.8751 91.2066 0.9114112015E+02
|
|
3 3 6 9.5521 3.8751 102.6718 0.3705635430E+02
|
|
3 4 1 9.5521 7.3519 40.9168 0.1689539758E+02
|
|
3 4 2 9.5521 7.3519 57.4580 0.4414671054E+02
|
|
3 4 3 9.5521 7.3519 65.7166 0.1091846971E+03
|
|
3 4 4 9.5521 7.3519 87.7726 0.5560889061E+02
|
|
3 4 5 9.5521 7.3519 91.2066 0.9114112015E+02
|
|
3 4 6 9.5521 7.3519 102.6718 0.3705635430E+02
|
|
4 2 1 9.5521 2.4565 40.9168 0.5100480954E+02
|
|
4 2 2 9.5521 2.4565 57.4580 0.3006227308E+02
|
|
4 2 3 9.5521 2.4565 65.7166 0.1422356006E+03
|
|
4 2 4 9.5521 2.4565 87.7726 0.1104177877E+02
|
|
4 2 5 9.5521 2.4565 91.2066 0.1060031631E+03
|
|
4 2 6 9.5521 2.4565 102.6718 0.1332330562E+03
|
|
4 3 1 9.5521 3.8751 40.9168 0.5100480954E+02
|
|
4 3 2 9.5521 3.8751 57.4580 0.3006227308E+02
|
|
4 3 3 9.5521 3.8751 65.7166 0.1422356006E+03
|
|
4 3 4 9.5521 3.8751 87.7726 0.1104177877E+02
|
|
4 3 5 9.5521 3.8751 91.2066 0.1060031631E+03
|
|
4 3 6 9.5521 3.8751 102.6718 0.1332330562E+03
|
|
4 4 1 9.5521 7.3519 40.9168 0.5100480954E+02
|
|
4 4 2 9.5521 7.3519 57.4580 0.3006227308E+02
|
|
4 4 3 9.5521 7.3519 65.7166 0.1422356006E+03
|
|
4 4 4 9.5521 7.3519 87.7726 0.1104177877E+02
|
|
4 4 5 9.5521 7.3519 91.2066 0.1060031631E+03
|
|
4 4 6 9.5521 7.3519 102.6718 0.1332330562E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 139Mb
|
|
VmPeak = 2078Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
dvanqq2 : 0.30s CPU 0.31s WALL ( 27 calls)
|
|
elphon_wrap : 9.32s CPU 11.09s 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 : 0.20s CPU 0.20s WALL ( 2 calls)
|
|
newdq2 : 0.64s CPU 0.67s WALL ( 142 calls)
|
|
dvanqq2 : 0.30s CPU 0.31s WALL ( 27 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.74s CPU 0.95s 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 : 0.06s CPU 0.17s WALL ( 162 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
ephW2Bp : 0.01s CPU 0.02s WALL ( 4 calls)
|
|
ephW2B : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
vmewan2bloch : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 11.69s CPU 13.90s WALL
|
|
|
|
|
|
Please consider citing:
|
|
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
|
|
TACC: Shutdown complete. Exiting.
|