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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 4Feb2019 at 17:32: 8
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);
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 1 processors
MPI processes distributed on 1 nodes
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 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 211 211 85 2109 2109 531
--
bravais-lattice index = 2
lattice parameter (a_0) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 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 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 64
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0156250
k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0156250
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250
k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250
k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250
k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0156250
k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0156250
k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0156250
k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0156250
k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0156250
k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0156250
k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0156250
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0156250
k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0156250
k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0156250
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0156250
k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250
k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0156250
k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0156250
k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0156250
k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250
k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0156250
k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0156250
k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0156250
k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0156250
k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250
k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0156250
k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0156250
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0156250
k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0156250
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0156250
k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250
k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0156250
k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0156250
k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250
k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0156250
k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0156250
k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0156250
k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0156250
k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250
k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250
k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0156250
k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0156250
k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0156250
k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0156250
k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250
k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250
k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0156250
k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0156250
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0156250
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0156250
PseudoPot. # 1 for Si read from file:
../../pseudo/Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
EPW : 0.19s CPU 0.20s WALL
EPW : 0.31s CPU 0.33s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 4 x 4 x 4 electronic grid
-------------------------------------------------------------------
Spin CASE ( non-collinear )
Initializing Wannier90
Initial Wannier projections
( 0.00000 0.00000 0.00000) : l = -3 mr = 1
( 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 = 2
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
( 0.00000 0.00000 0.00000) : l = -3 mr = 4
( 0.00000 0.00000 0.00000) : l = -3 mr = 4
( -0.25000 0.75000 -0.25000) : l = -3 mr = 1
( -0.25000 0.75000 -0.25000) : l = -3 mr = 1
( -0.25000 0.75000 -0.25000) : l = -3 mr = 2
( -0.25000 0.75000 -0.25000) : l = -3 mr = 2
( -0.25000 0.75000 -0.25000) : l = -3 mr = 3
( -0.25000 0.75000 -0.25000) : l = -3 mr = 3
( -0.25000 0.75000 -0.25000) : l = -3 mr = 4
( -0.25000 0.75000 -0.25000) : l = -3 mr = 4
- Number of bands is ( 20)
- Number of total bands is ( 20)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 16)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
AMN calculated
MMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.04115 0.04115 0.04115) : 2.22692
( 0.04115 0.04115 0.04115) : 2.22692
( 0.04115 -0.04115 -0.04115) : 2.22692
( 0.04115 -0.04115 -0.04115) : 2.22692
( -0.04115 0.04115 -0.04115) : 2.22692
( -0.04115 0.04115 -0.04115) : 2.22692
( -0.04115 -0.04115 0.04115) : 2.22692
( -0.04115 -0.04115 0.04115) : 2.22692
( 0.33395 0.33395 0.33395) : 1.84645
( 0.33395 0.33395 0.33395) : 1.84645
( 0.33395 0.16605 0.16605) : 1.84645
( 0.33395 0.16605 0.16605) : 1.84645
( 0.16605 0.33395 0.16605) : 1.84645
( 0.16605 0.33395 0.16605) : 1.84645
( 0.16605 0.16605 0.33395) : 1.84645
( 0.16605 0.16605 0.33395) : 1.84645
-------------------------------------------------------------------
WANNIER : 9.88s CPU 9.94s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.11s CPU 0.11s WALL ( 1 calls)
Reading interatomic force constants
IFC last -0.0032828
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Imposed crystal ASR
Finished reading ifcs
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 48
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Read dielectric tensor and effective charges
Imposing acoustic sum rule on the dynamical matrix
Dyn mat calculated from ifcs
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 -0.500000000
3 -0.500000000 -0.500000000 -0.500000000
4 0.500000000 -0.500000000 -0.500000000
Dyn mat calculated from ifcs
q( 2 ) = ( 0.5000000 -0.5000000 0.5000000 )
q( 3 ) = ( 0.5000000 0.5000000 -0.5000000 )
q( 4 ) = ( -0.5000000 -0.5000000 -0.5000000 )
q( 5 ) = ( 0.5000000 -0.5000000 -0.5000000 )
===================================================================
irreducible q point # 3
===================================================================
Symmetries of small group of q: 16
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 1.000000000
Dyn mat calculated from ifcs
q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 )
q( 7 ) = ( -1.0000000 0.0000000 0.0000000 )
q( 8 ) = ( 0.0000000 0.0000000 1.0000000 )
Writing epmatq on .epb files
The .epb files have been correctly written
Band disentanglement is used: nbndsub = 16
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 93
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
IFC last -0.0032828
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 75Mb
VmPeak = 344Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 200
Fermi energy coarse grid = 0.000000 eV
===================================================================
Fermi energy corresponds to the coarse k-mesh
===================================================================
ibndmin = 3 ebndmin = -0.087
ibndmax = 4 ebndmax = 0.078
Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
We only need to compute 100 q-points
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 75Mb
VmPeak = 344Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 58.64s CPU 59.29s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.32s CPU 0.32s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
Electron-Phonon interpolation
ephwann : 3.64s CPU 4.28s WALL ( 1 calls)
ep-interp : 2.78s CPU 3.32s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.18s CPU 0.18s WALL ( 48 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 1.46s CPU 1.47s WALL ( 20841 calls)
ephW2Bp : 0.29s CPU 0.81s WALL ( 100 calls)
Total program execution
EPW : 1m12.46s CPU 1m13.84s 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)
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