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``:oss/
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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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 13:29:18
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
35776 MiB available memory on the printing compute node when the environment starts
Reading input from epw11.in
Reading supplied temperature list.
Reading xml data from directory:
./diam.save/
file C_3.98148.UPF: wavefunction(s) 3d renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 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 367 367 121 4645 4645 893
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
Possibly too few bands at point 1 0.00000 0.00000 0.00000
Possibly too few bands at point 2 -0.33333 0.33333 -0.33333
Possibly too few bands at point 3 -0.66667 0.66667 -0.66667
Possibly too few bands at point 4 0.33333 0.33333 0.33333
Possibly too few bands at point 5 0.00000 0.66667 0.00000
Possibly too few bands at point 6 -0.33333 1.00000 -0.33333
Possibly too few bands at point 7 0.66667 0.66667 0.66667
--
bravais-lattice index = 2
lattice parameter (a_0) = 6.6425 a.u.
unit-cell volume = 73.2698 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 6.64245 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1
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 C read from file:
../../pseudo/C_3.98148.UPF
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
EPW : 0.12s CPU 0.14s WALL
EPW : 0.12s CPU 0.14s 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):
( 0.12500 0.12500 0.12500) : 0.57702
( 0.12500 -0.12500 -0.12500) : 0.57702
( -0.12500 0.12500 -0.12500) : 0.57702
( -0.12500 -0.12500 0.12500) : 0.57702
Writing out Wannier function cube files
nr1s = 24, nr2s = 24, nr3s = 24
write_plot: wannier_plot_supercell = 3 3 3
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000016
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000016
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000011
cube files written
-------------------------------------------------------------------
WANNIER : 0.98s CPU 1.02s WALL ( 1 calls)
-------------------------------------------------------------------
Unfolding on the coarse grid
INITIALIZATION:
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
Electron-Phonon interpolation
Total program execution
EPW : 1.11s CPU 1.15s WALL
% Copyright (C) 2016-2023 EPW-Collaboration
===============================================================================
Please consider citing the following papers.
% Paper describing the method on which EPW relies
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
% Papers describing the EPW software
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================
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