mirror of https://gitlab.com/QEF/q-e.git
748 lines
43 KiB
Plaintext
748 lines
43 KiB
Plaintext
|
|
``:oss/
|
|
`.+s+. .+ys--yh+ `./ss+.
|
|
-sh//yy+` +yy +yy -+h+-oyy
|
|
-yh- .oyy/.-sh. .syo-.:sy- /yh
|
|
`.-.` `yh+ -oyyyo. `/syys: oys `.`
|
|
`/+ssys+-` `sh+ ` oys` .:osyo`
|
|
-yh- ./syyooyo` .sys+/oyo--yh/
|
|
`yy+ .-:-. `-/+/:` -sh-
|
|
/yh. oys
|
|
``..---hho---------` .---------..` `.-----.` -hd+---.
|
|
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
|
|
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
|
|
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
|
|
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
|
|
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
|
|
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
|
|
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
|
|
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
|
|
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
|
|
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
|
|
-yh- ```````````````` ````````` `` `` oys
|
|
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
|
|
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
|
|
|
|
Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
|
|
Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
|
|
Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
|
|
npj Comput Mater 9, 156 (2023)
|
|
|
|
|
|
Program EPW v.5.8 starts on 9Jan2024 at 13:57: 5
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI), running on 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
K-points division: npool = 4
|
|
33258 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from epw1.in
|
|
|
|
Reading supplied temperature list.
|
|
|
|
Reading xml data from directory:
|
|
|
|
./sic.save/
|
|
file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
|
|
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 283 283 97 3119 3119 645
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Check: negative core charge= -0.000277
|
|
Reading collected, re-writing distributed wavefunctions
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (a_0) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 30.0000 Ry
|
|
charge density cut-off = 120.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of a_0)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (a_0 units)
|
|
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
25 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 27
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
|
|
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
|
|
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
|
|
k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
|
|
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
|
|
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1141 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1073 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
EPW : 0.59s CPU 0.62s WALL
|
|
|
|
EPW : 0.59s CPU 0.62s WALL
|
|
|
|
-------------------------------------------------------------------
|
|
Wannierization on 3 x 3 x 3 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
|
|
|
|
- Number of bands is ( 4)
|
|
- Number of total bands is ( 4)
|
|
- Number of excluded bands is ( 0)
|
|
- Number of wannier functions is ( 4)
|
|
- All guiding functions are given
|
|
|
|
Reading data about k-point neighbours
|
|
|
|
- All neighbours are found
|
|
|
|
AMN
|
|
k points = 27 in 4 pools
|
|
1 of 7 on ionode
|
|
2 of 7 on ionode
|
|
3 of 7 on ionode
|
|
4 of 7 on ionode
|
|
5 of 7 on ionode
|
|
6 of 7 on ionode
|
|
7 of 7 on ionode
|
|
|
|
AMN calculated
|
|
|
|
MMN
|
|
k points = 27 in 4 pools
|
|
1 of 7 on ionode
|
|
2 of 7 on ionode
|
|
3 of 7 on ionode
|
|
4 of 7 on ionode
|
|
5 of 7 on ionode
|
|
6 of 7 on ionode
|
|
7 of 7 on ionode
|
|
MMN calculated
|
|
|
|
Running Wannier90
|
|
|
|
Wannier Function centers (cartesian, alat) and spreads (ang):
|
|
|
|
( 0.16229 0.16229 0.16229) : 0.87713
|
|
( 0.16229 -0.16229 -0.16229) : 0.87713
|
|
( -0.16229 0.16229 -0.16229) : 0.87713
|
|
( -0.16229 -0.16229 0.16229) : 0.87713
|
|
|
|
-------------------------------------------------------------------
|
|
WANNIER : 0.70s CPU 0.80s WALL ( 1 calls)
|
|
-------------------------------------------------------------------
|
|
|
|
Calculating kgmap
|
|
|
|
Progress kgmap: ########################################
|
|
kmaps : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
Symmetries of Bravais lattice: 48
|
|
Symmetries of crystal: 24
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 1
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 24
|
|
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 = 4
|
|
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
|
|
In addition there is the -q list:
|
|
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
|
|
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: 4
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 0.000000000 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 0.000000000
|
|
4 0.666666667 0.000000000 0.000000000
|
|
5 0.000000000 -0.666666667 0.000000000
|
|
6 0.000000000 0.000000000 0.666666667
|
|
|
|
q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
|
|
q( 11 ) = ( 0.0000000 0.0000000 -0.6666667 )
|
|
q( 12 ) = ( -0.6666667 0.0000000 0.0000000 )
|
|
q( 13 ) = ( 0.6666667 0.0000000 0.0000000 )
|
|
q( 14 ) = ( 0.0000000 -0.6666667 0.0000000 )
|
|
q( 15 ) = ( 0.0000000 0.0000000 0.6666667 )
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 4
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 2
|
|
|
|
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 -0.666666667 0.000000000
|
|
4 0.000000000 -0.666666667 0.666666667
|
|
5 0.000000000 -0.666666667 -0.666666667
|
|
6 -0.666666667 0.000000000 0.666666667
|
|
7 0.666666667 0.666666667 0.000000000
|
|
8 -0.666666667 -0.666666667 0.000000000
|
|
9 -0.666666667 0.666666667 0.000000000
|
|
10 0.666666667 0.000000000 -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 -0.6666667 0.0000000 )
|
|
q( 19 ) = ( 0.0000000 -0.6666667 0.6666667 )
|
|
q( 20 ) = ( -0.0000000 -0.6666667 -0.6666667 )
|
|
q( 21 ) = ( -0.6666667 0.0000000 0.6666667 )
|
|
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 ) = ( 0.6666667 0.0000000 -0.6666667 )
|
|
q( 26 ) = ( 0.0000000 0.6666667 0.6666667 )
|
|
q( 27 ) = ( 0.0000000 0.6666667 -0.6666667 )
|
|
|
|
Writing epmatq on .epb files
|
|
|
|
|
|
The .epb files have been correctly written
|
|
|
|
|
|
Computes the analytic long-range interaction for polar materials [lpolar]
|
|
|
|
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
|
|
Number of WS vectors for electrons 79
|
|
Number of WS vectors for phonons 63
|
|
Number of WS vectors for electron-phonon 53
|
|
Maximum number of cores for efficient parallelization 106
|
|
|
|
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 / 14
|
|
Bloch2wanp: 2 / 14
|
|
Bloch2wanp: 3 / 14
|
|
Bloch2wanp: 4 / 14
|
|
Bloch2wanp: 5 / 14
|
|
Bloch2wanp: 6 / 14
|
|
Bloch2wanp: 7 / 14
|
|
Bloch2wanp: 8 / 14
|
|
Bloch2wanp: 9 / 14
|
|
Bloch2wanp: 10 / 14
|
|
Bloch2wanp: 11 / 14
|
|
Bloch2wanp: 12 / 14
|
|
Bloch2wanp: 13 / 14
|
|
Bloch2wanp: 14 / 14
|
|
|
|
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 74Mb
|
|
VmPeak = 3794Mb
|
|
===================================================================
|
|
|
|
Using q-mesh file: pathq.dat
|
|
WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
|
|
Size of q point mesh for interpolation: 4
|
|
Using k-mesh file: path.dat
|
|
Size of k point mesh for interpolation: 2
|
|
Max number of k points per pool: 2
|
|
|
|
Fermi energy coarse grid = 9.552150 eV
|
|
|
|
Fermi energy is calculated from the fine k-mesh: Ef = 9.794881 eV
|
|
|
|
===================================================================
|
|
|
|
ibndmin = 2 ebndmin = 9.552 eV
|
|
ibndmax = 4 ebndmax = 9.552 eV
|
|
|
|
|
|
Number of ep-matrix elements per pool : 54 ~= 0.42 Kb (@ 8 bytes/ DP)
|
|
We only need to compute 4 q-points
|
|
|
|
Electron-phonon vertex |g| (meV)
|
|
|
|
iq = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
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 9.5521 0.0000008605 0.5390653965E+03
|
|
2 2 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
2 2 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
2 2 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 2 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 2 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 3 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
2 3 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
2 3 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
2 3 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 3 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 3 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 4 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
2 4 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
2 4 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
2 4 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 4 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
2 4 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 2 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
3 2 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
3 2 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
3 2 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 2 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 2 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 3 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
3 3 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
3 3 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
3 3 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 3 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 3 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 4 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
3 4 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
3 4 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
3 4 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 4 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
3 4 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 2 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
4 2 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
4 2 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
4 2 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 2 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 2 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 3 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
4 3 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
4 3 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
4 3 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 3 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 3 6 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 4 1 9.5521 9.5521 0.0000008605 0.5390653965E+03
|
|
4 4 2 9.5521 9.5521 0.0000012522 0.5390653965E+03
|
|
4 4 3 9.5521 9.5521 0.0000015853 0.5390653965E+03
|
|
4 4 4 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 4 5 9.5521 9.5521 98.7483140445 0.1127856463E+03
|
|
4 4 6 9.5521 9.5521 98.7483140445 0.1127856463E+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 28.0085214840 0.3158237387E+02
|
|
2 2 2 9.5521 3.3283 28.0085214840 0.3158237387E+02
|
|
2 2 3 9.5521 3.3283 61.6007472683 0.8847741419E+02
|
|
2 2 4 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
2 2 5 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
2 2 6 9.5521 3.3283 108.2107454085 0.1239883384E+03
|
|
2 3 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
2 3 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
2 3 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
2 3 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
2 3 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
2 3 6 9.5521 8.6945 108.2107454085 0.1483669497E+03
|
|
2 4 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
2 4 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
2 4 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
2 4 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
2 4 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
2 4 6 9.5521 8.6945 108.2107454085 0.1483669497E+03
|
|
3 2 1 9.5521 3.3283 28.0085214840 0.3158237387E+02
|
|
3 2 2 9.5521 3.3283 28.0085214840 0.3158237387E+02
|
|
3 2 3 9.5521 3.3283 61.6007472683 0.8847741419E+02
|
|
3 2 4 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
3 2 5 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
3 2 6 9.5521 3.3283 108.2107454085 0.1239883384E+03
|
|
3 3 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
3 3 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
3 3 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
3 3 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
3 3 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
3 3 6 9.5521 8.6945 108.2107454085 0.1483669497E+03
|
|
3 4 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
3 4 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
3 4 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
3 4 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
3 4 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
3 4 6 9.5521 8.6945 108.2107454085 0.1483669497E+03
|
|
4 2 1 9.5521 3.3283 28.0085214840 0.3158237387E+02
|
|
4 2 2 9.5521 3.3283 28.0085214840 0.3158237387E+02
|
|
4 2 3 9.5521 3.3283 61.6007472683 0.8847741419E+02
|
|
4 2 4 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
4 2 5 9.5521 3.3283 95.1506109850 0.7552388276E+02
|
|
4 2 6 9.5521 3.3283 108.2107454085 0.1239883384E+03
|
|
4 3 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
4 3 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
4 3 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
4 3 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
4 3 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
4 3 6 9.5521 8.6945 108.2107454085 0.1483669497E+03
|
|
4 4 1 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
4 4 2 9.5521 8.6945 28.0085214840 0.2574922167E+02
|
|
4 4 3 9.5521 8.6945 61.6007472683 0.1225792516E+03
|
|
4 4 4 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
4 4 5 9.5521 8.6945 95.1506109850 0.1223050358E+03
|
|
4 4 6 9.5521 8.6945 108.2107454085 0.1483669497E+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 40.1114779439 0.3853403136E+02
|
|
2 2 2 9.5521 4.4517 40.1114782563 0.3853403136E+02
|
|
2 2 3 9.5521 4.4517 61.4231610230 0.2935104389E+02
|
|
2 2 4 9.5521 4.4517 94.0760097151 0.1193438272E+03
|
|
2 2 5 9.5521 4.4517 94.0760098483 0.1193438272E+03
|
|
2 2 6 9.5521 4.4517 107.7459494733 0.4939018981E+02
|
|
2 3 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
2 3 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
2 3 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
2 3 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
2 3 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
2 3 6 9.5521 6.9129 107.7459494733 0.1676027844E+03
|
|
2 4 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
2 4 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
2 4 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
2 4 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
2 4 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
2 4 6 9.5521 6.9129 107.7459494733 0.1676027844E+03
|
|
3 2 1 9.5521 4.4517 40.1114779439 0.3853403136E+02
|
|
3 2 2 9.5521 4.4517 40.1114782563 0.3853403136E+02
|
|
3 2 3 9.5521 4.4517 61.4231610230 0.2935104389E+02
|
|
3 2 4 9.5521 4.4517 94.0760097151 0.1193438272E+03
|
|
3 2 5 9.5521 4.4517 94.0760098483 0.1193438272E+03
|
|
3 2 6 9.5521 4.4517 107.7459494733 0.4939018981E+02
|
|
3 3 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
3 3 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
3 3 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
3 3 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
3 3 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
3 3 6 9.5521 6.9129 107.7459494733 0.1676027844E+03
|
|
3 4 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
3 4 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
3 4 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
3 4 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
3 4 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
3 4 6 9.5521 6.9129 107.7459494733 0.1676027844E+03
|
|
4 2 1 9.5521 4.4517 40.1114779439 0.3853403136E+02
|
|
4 2 2 9.5521 4.4517 40.1114782563 0.3853403136E+02
|
|
4 2 3 9.5521 4.4517 61.4231610230 0.2935104389E+02
|
|
4 2 4 9.5521 4.4517 94.0760097151 0.1193438272E+03
|
|
4 2 5 9.5521 4.4517 94.0760098483 0.1193438272E+03
|
|
4 2 6 9.5521 4.4517 107.7459494733 0.4939018981E+02
|
|
4 3 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
4 3 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
4 3 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
4 3 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
4 3 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
4 3 6 9.5521 6.9129 107.7459494733 0.1676027844E+03
|
|
4 4 1 9.5521 6.9129 40.1114779439 0.1152206706E+02
|
|
4 4 2 9.5521 6.9129 40.1114782563 0.1152206706E+02
|
|
4 4 3 9.5521 6.9129 61.4231610230 0.1252267319E+03
|
|
4 4 4 9.5521 6.9129 94.0760097151 0.7204426527E+02
|
|
4 4 5 9.5521 6.9129 94.0760098483 0.7204426527E+02
|
|
4 4 6 9.5521 6.9129 107.7459494733 0.1676027844E+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 40.9171344127 0.6108733211E+02
|
|
2 2 2 9.5521 2.4565 57.4578966821 0.5311782577E+02
|
|
2 2 3 9.5521 2.4565 65.7165678618 0.1107774694E+03
|
|
2 2 4 9.5521 2.4565 87.7737141632 0.6599859748E+02
|
|
2 2 5 9.5521 2.4565 91.2076625264 0.2334291176E+01
|
|
2 2 6 9.5521 2.4565 102.6729558325 0.1271248900E+03
|
|
2 3 1 9.5521 3.8751 40.9171344127 0.1693655408E+02
|
|
2 3 2 9.5521 3.8751 57.4578966821 0.4416909106E+02
|
|
2 3 3 9.5521 3.8751 65.7165678618 0.1091665603E+03
|
|
2 3 4 9.5521 3.8751 87.7737141632 0.5567365881E+02
|
|
2 3 5 9.5521 3.8751 91.2076625264 0.9109640299E+02
|
|
2 3 6 9.5521 3.8751 102.6729558325 0.3709798577E+02
|
|
2 4 1 9.5521 7.3519 40.9171344127 0.5106193891E+02
|
|
2 4 2 9.5521 7.3519 57.4578966821 0.3003919522E+02
|
|
2 4 3 9.5521 7.3519 65.7165678618 0.1422160531E+03
|
|
2 4 4 9.5521 7.3519 87.7737141632 0.1109208794E+02
|
|
2 4 5 9.5521 7.3519 91.2076625264 0.1060129743E+03
|
|
2 4 6 9.5521 7.3519 102.6729558325 0.1332486576E+03
|
|
3 2 1 9.5521 2.4565 40.9171344127 0.6108733211E+02
|
|
3 2 2 9.5521 2.4565 57.4578966821 0.5311782577E+02
|
|
3 2 3 9.5521 2.4565 65.7165678618 0.1107774694E+03
|
|
3 2 4 9.5521 2.4565 87.7737141632 0.6599859748E+02
|
|
3 2 5 9.5521 2.4565 91.2076625264 0.2334291176E+01
|
|
3 2 6 9.5521 2.4565 102.6729558325 0.1271248900E+03
|
|
3 3 1 9.5521 3.8751 40.9171344127 0.1693655408E+02
|
|
3 3 2 9.5521 3.8751 57.4578966821 0.4416909106E+02
|
|
3 3 3 9.5521 3.8751 65.7165678618 0.1091665603E+03
|
|
3 3 4 9.5521 3.8751 87.7737141632 0.5567365881E+02
|
|
3 3 5 9.5521 3.8751 91.2076625264 0.9109640299E+02
|
|
3 3 6 9.5521 3.8751 102.6729558325 0.3709798577E+02
|
|
3 4 1 9.5521 7.3519 40.9171344127 0.5106193891E+02
|
|
3 4 2 9.5521 7.3519 57.4578966821 0.3003919522E+02
|
|
3 4 3 9.5521 7.3519 65.7165678618 0.1422160531E+03
|
|
3 4 4 9.5521 7.3519 87.7737141632 0.1109208794E+02
|
|
3 4 5 9.5521 7.3519 91.2076625264 0.1060129743E+03
|
|
3 4 6 9.5521 7.3519 102.6729558325 0.1332486576E+03
|
|
4 2 1 9.5521 2.4565 40.9171344127 0.6108733211E+02
|
|
4 2 2 9.5521 2.4565 57.4578966821 0.5311782577E+02
|
|
4 2 3 9.5521 2.4565 65.7165678618 0.1107774694E+03
|
|
4 2 4 9.5521 2.4565 87.7737141632 0.6599859748E+02
|
|
4 2 5 9.5521 2.4565 91.2076625264 0.2334291176E+01
|
|
4 2 6 9.5521 2.4565 102.6729558325 0.1271248900E+03
|
|
4 3 1 9.5521 3.8751 40.9171344127 0.1693655408E+02
|
|
4 3 2 9.5521 3.8751 57.4578966821 0.4416909106E+02
|
|
4 3 3 9.5521 3.8751 65.7165678618 0.1091665603E+03
|
|
4 3 4 9.5521 3.8751 87.7737141632 0.5567365881E+02
|
|
4 3 5 9.5521 3.8751 91.2076625264 0.9109640299E+02
|
|
4 3 6 9.5521 3.8751 102.6729558325 0.3709798577E+02
|
|
4 4 1 9.5521 7.3519 40.9171344127 0.5106193891E+02
|
|
4 4 2 9.5521 7.3519 57.4578966821 0.3003919522E+02
|
|
4 4 3 9.5521 7.3519 65.7165678618 0.1422160531E+03
|
|
4 4 4 9.5521 7.3519 87.7737141632 0.1109208794E+02
|
|
4 4 5 9.5521 7.3519 91.2076625264 0.1060129743E+03
|
|
4 4 6 9.5521 7.3519 102.6729558325 0.1332486576E+03
|
|
------------------------------------------------------------------------------
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 74Mb
|
|
VmPeak = 3794Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
dvanqq2 : 0.10s CPU 0.10s WALL ( 27 calls)
|
|
elphon_wrap : 3.73s CPU 3.88s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
set_drhoc : 0.03s CPU 0.03s WALL ( 28 calls)
|
|
init_vloc : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
init_us_1 : 0.27s CPU 0.27s WALL ( 1 calls)
|
|
newdq2 : 0.18s CPU 0.19s WALL ( 142 calls)
|
|
dvanqq2 : 0.10s CPU 0.10s WALL ( 27 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.58s CPU 0.61s WALL ( 1 calls)
|
|
ep-interp : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
ep: step 2 : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
HamW2B : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
ephW2Bp : 0.01s CPU 0.01s 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 : 5.60s CPU 5.91s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|