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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 30Sep2019 at 12:44: 6
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:
./gan.save/
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 385 385 139 10179 10179 2069
Check: negative core charge= -0.000043
--
bravais-lattice index = 4
lattice parameter (a_0) = 5.9612 a.u.
unit-cell volume = 299.0148 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 1.6299 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.6135 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 )
2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40)
number of k points= 8
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 0.3067673), wk = 0.2500000
k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 0.5773503 0.3067673), wk = 0.2500000
k( 5) = ( 0.5000000 0.2886751 0.0000000), wk = 0.2500000
k( 6) = ( 0.5000000 0.2886751 0.3067673), wk = 0.2500000
k( 7) = ( 0.5000000 0.8660254 0.0000000), wk = 0.2500000
k( 8) = ( 0.5000000 0.8660254 0.3067673), wk = 0.2500000
PseudoPot. # 1 for Ga read from file:
./Ga-LDA.upf
MD5 check sum: 876592653117dae7654c8939816812b6
Pseudo is Norm-conserving + core correction, Zval = 13.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1858 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for N read from file:
./N-LDA.upf
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
Pseudo is Norm-conserving + core correction, Zval = 5.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1058 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.36s CPU 0.36s WALL
EPW : 1.05s CPU 1.06s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 2 x 2 x 2 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.66667 0.33333 0.00000) : l = -3 mr = 1
( 0.66667 0.33333 0.00000) : l = -3 mr = 2
( 0.66667 0.33333 0.00000) : l = -3 mr = 3
( 0.66667 0.33333 0.00000) : l = -3 mr = 4
( 0.33333 0.66667 0.50000) : l = -3 mr = 1
( 0.33333 0.66667 0.50000) : l = -3 mr = 2
( 0.33333 0.66667 0.50000) : l = -3 mr = 3
( 0.33333 0.66667 0.50000) : l = -3 mr = 4
( 0.66667 0.33333 0.37646) : l = 1 mr = 1
( 0.66667 0.33333 0.37646) : l = 1 mr = 2
( 0.66667 0.33333 0.37646) : l = 1 mr = 3
( 0.33333 0.66667 0.87646) : l = 1 mr = 1
( 0.33333 0.66667 0.87646) : l = 1 mr = 2
( 0.33333 0.66667 0.87646) : l = 1 mr = 3
- Number of bands is ( 30)
- Number of total bands is ( 30)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 14)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 8 in 1 pools
1 of 8 on ionode
2 of 8 on ionode
3 of 8 on ionode
4 of 8 on ionode
5 of 8 on ionode
6 of 8 on ionode
7 of 8 on ionode
8 of 8 on ionode
AMN calculated
MMN
k points = 8 in 1 pools
1 of 8 on ionode
2 of 8 on ionode
3 of 8 on ionode
4 of 8 on ionode
5 of 8 on ionode
6 of 8 on ionode
7 of 8 on ionode
8 of 8 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.50000 0.53838 0.10578) : 1.25690
( 0.71623 0.16380 0.10577) : 1.25685
( 0.50000 0.28859 -0.28544) : 1.39651
( 0.28377 0.16380 0.10577) : 1.25686
( 0.21623 0.70223 0.92072) : 1.25686
( 0.00000 0.57743 0.52951) : 1.39651
( -0.21623 0.70223 0.92072) : 1.25685
( 0.00000 0.32765 0.92073) : 1.25690
( 0.50000 0.28852 0.61652) : 0.80082
( 0.50000 0.27872 0.61750) : 0.71643
( 0.50000 0.29988 0.61751) : 0.71640
( -0.00000 0.57751 1.43147) : 0.80082
( -0.00000 0.58730 1.43245) : 0.71643
( 0.00000 0.56614 1.43246) : 0.71640
-------------------------------------------------------------------
WANNIER : 5.78s CPU 5.80s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 5.15s CPU 5.16s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 12
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: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.306767286
q( 2 ) = ( 0.0000000 0.0000000 -0.3067673 )
===================================================================
irreducible q point # 3
===================================================================
Symmetries of small group of q: 4
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.577350269 0.000000000
2 0.500000000 0.288675134 0.000000000
3 -0.500000000 0.288675134 0.000000000
q( 3 ) = ( 0.0000000 -0.5773503 0.0000000 )
q( 4 ) = ( 0.5000000 0.2886751 0.0000000 )
q( 5 ) = ( -0.5000000 0.2886751 0.0000000 )
===================================================================
irreducible q point # 4
===================================================================
Symmetries of small group of q: 4
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.577350269 -0.306767286
2 0.500000000 0.288675134 -0.306767286
3 -0.500000000 0.288675134 -0.306767286
q( 6 ) = ( 0.0000000 -0.5773503 -0.3067673 )
q( 7 ) = ( 0.5000000 0.2886751 -0.3067673 )
q( 8 ) = ( -0.5000000 0.2886751 -0.3067673 )
Writing epmatq on .epb files
The .epb files have been correctly written
Band disentanglement is used: nbndsub = 14
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 35
Number of WS vectors for phonons 25
Number of WS vectors for electron-phonon 29
Maximum number of cores for efficient parallelization 116
Velocity matrix elements calculated
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 58Mb
VmPeak = 346Mb
===================================================================
Using q-mesh file: ./MGA.txt
Size of q point mesh for interpolation: 178
Using k-mesh file: ./MGA.txt
Size of k point mesh for interpolation: 356
Max number of k points per pool: 356
Fermi energy coarse grid = 0.000000 eV
===================================================================
Fermi energy is read from the input file: Ef = 11.800000 eV
===================================================================
Skipping the first 12 bands:
The Fermi level will be determined with 12.00000 electrons
ibndmin = 1 ebndmin = 0.266
ibndmax = 14 ebndmax = 1.859
Number of ep-matrix elements per pool : 418656 ~= 3.19 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 100
We only need to compute 178 q-points
Progression iq (fine) = 100/ 178
===================================================================
Memory usage: VmHWM = 58Mb
VmPeak = 346Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 54.09s CPU 54.48s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 3.13s CPU 3.15s WALL ( 9 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.05s CPU 0.05s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 80.70s CPU 81.62s WALL ( 1 calls)
ep-interp : 67.39s CPU 68.27s WALL ( 178 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 : 0.01s CPU 0.01s WALL ( 96 calls)
ep: step 2 : 0.04s CPU 0.04s WALL ( 96 calls)
DynW2B : 0.03s CPU 0.03s WALL ( 178 calls)
HamW2B : 6.81s CPU 6.83s WALL ( 64080 calls)
ephW2Bp : 3.31s CPU 4.02s WALL ( 178 calls)
ephW2B : 21.65s CPU 21.71s WALL ( 31684 calls)
vmewan2bloch : 15.95s CPU 16.00s WALL ( 63368 calls)
vmewan2bloch : 15.95s CPU 16.00s WALL ( 63368 calls)
Total program execution
EPW : 2m21.62s CPU 2m22.96s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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