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Program SIMPLE v.6.3 starts on 14Dec2018 at 14: 0:46
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 & OpenMP), running on 64 processor cores
Number of MPI processes: 4
Threads/MPI process: 16
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/marconi_scratch/userexternal/pumari00/tmp/ag.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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 107 107 40 1454 1454 340
Max 109 109 41 1455 1455 342
Sum 433 433 163 5817 5817 1363
nkstot= 15
after first init
after g stuff
after wfc waves
after davcio
bravais-lattice index = 2
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 120.9342 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 19.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.850000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ag read from file:
/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/Ag_ONCV_PBE-1.0.upf
MD5 check sum: 1729d99cb13f85829ebd93c2bd5b61b4
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Ag 19.00 196.96657 Ag( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 15 mv smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1333333
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1333333
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1333333
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1333333
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1333333
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1333333
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1333333
k( 9) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.1333333
k( 10) = ( 1.0000000 1.0000000 1.0000000), wk = 0.1333333
k( 11) = ( -1.0000000 -1.0000000 1.0000000), wk = 0.1333333
k( 12) = ( 0.0000000 0.0000000 2.0000000), wk = 0.1333333
k( 13) = ( -2.0000000 0.0000000 0.0000000), wk = 0.1333333
k( 14) = ( 0.0000000 2.0000000 0.0000000), wk = 0.1333333
k( 15) = ( -1.0000000 1.0000000 1.0000000), wk = 0.1333333
Dense grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25)
k = 0.0000 0.0000 0.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k =-0.5000 0.5000-0.5000 band energies (ev):
-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
41.8985 49.1224 49.1224 50.7325
k = 0.5000 0.5000 0.5000 band energies (ev):
-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
41.8985 49.1224 49.1224 50.7325
k = 0.0000 1.0000 0.0000 band energies (ev):
-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
50.6767 52.3287 52.3287 53.9354
k =-0.5000-0.5000 0.5000 band energies (ev):
-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
41.8985 49.1224 49.1224 50.7325
k =-1.0000 0.0000 0.0000 band energies (ev):
-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
50.6767 52.3287 52.3287 53.9354
k = 0.0000 0.0000 1.0000 band energies (ev):
-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
50.6767 52.3287 52.3287 53.9354
k =-0.5000 0.5000 0.5000 band energies (ev):
-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
41.8985 49.1224 49.1224 50.7325
k =-1.0000 1.0000-1.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k = 1.0000 1.0000 1.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k =-1.0000-1.0000 1.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k = 0.0000 0.0000 2.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k =-2.0000 0.0000 0.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k = 0.0000 2.0000 0.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
k =-1.0000 1.0000 1.0000 band energies (ev):
-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
41.3537 41.3537 45.3358 45.3358
the Fermi energy is 14.2027 ev
NPWX NPW_MAX 185 307
K POINT: 2
DIMENSION OF BASIS 34
wfc_loop : 0.21s CPU 0.02s WALL ( 1 calls)
wfc_optimal : 0.10s CPU 0.01s WALL ( 1 calls)
zgemm : 0.10s CPU 0.01s WALL ( 20 calls)
K POINT: 3
DIMENSION OF BASIS 44
wfc_loop : 0.33s CPU 0.03s WALL ( 2 calls)
wfc_optimal : 0.18s CPU 0.01s WALL ( 2 calls)
zgemm : 0.14s CPU 0.02s WALL ( 37 calls)
K POINT: 4
DIMENSION OF BASIS 47
wfc_loop : 0.44s CPU 0.04s WALL ( 3 calls)
wfc_optimal : 0.24s CPU 0.02s WALL ( 3 calls)
zgemm : 0.19s CPU 0.02s WALL ( 50 calls)
K POINT: 5
DIMENSION OF BASIS 56
wfc_loop : 0.56s CPU 0.05s WALL ( 4 calls)
wfc_optimal : 0.31s CPU 0.02s WALL ( 4 calls)
zgemm : 0.22s CPU 0.02s WALL ( 67 calls)
K POINT: 6
DIMENSION OF BASIS 58
wfc_loop : 0.63s CPU 0.05s WALL ( 5 calls)
wfc_optimal : 0.33s CPU 0.02s WALL ( 5 calls)
zgemm : 0.23s CPU 0.02s WALL ( 71 calls)
K POINT: 7
DIMENSION OF BASIS 61
wfc_loop : 0.71s CPU 0.06s WALL ( 6 calls)
wfc_optimal : 0.36s CPU 0.03s WALL ( 6 calls)
zgemm : 0.25s CPU 0.02s WALL ( 76 calls)
K POINT: 8
DIMENSION OF BASIS 62
wfc_loop : 0.78s CPU 0.06s WALL ( 7 calls)
wfc_optimal : 0.38s CPU 0.03s WALL ( 7 calls)
zgemm : 0.26s CPU 0.02s WALL ( 78 calls)
K POINT: 9
DIMENSION OF BASIS 69
wfc_loop : 0.90s CPU 0.07s WALL ( 8 calls)
wfc_optimal : 0.44s CPU 0.03s WALL ( 8 calls)
zgemm : 0.29s CPU 0.03s WALL ( 94 calls)
K POINT: 10
DIMENSION OF BASIS 74
wfc_loop : 1.01s CPU 0.08s WALL ( 9 calls)
wfc_optimal : 0.50s CPU 0.04s WALL ( 9 calls)
zgemm : 0.33s CPU 0.03s WALL ( 109 calls)
K POINT: 11
DIMENSION OF BASIS 81
wfc_loop : 1.13s CPU 0.09s WALL ( 10 calls)
wfc_optimal : 0.56s CPU 0.04s WALL ( 10 calls)
zgemm : 0.36s CPU 0.03s WALL ( 123 calls)
K POINT: 12
DIMENSION OF BASIS 89
wfc_loop : 1.27s CPU 0.10s WALL ( 11 calls)
wfc_optimal : 0.63s CPU 0.05s WALL ( 11 calls)
zgemm : 0.40s CPU 0.04s WALL ( 139 calls)
K POINT: 13
DIMENSION OF BASIS 97
wfc_loop : 1.41s CPU 0.11s WALL ( 12 calls)
wfc_optimal : 0.69s CPU 0.05s WALL ( 12 calls)
zgemm : 0.44s CPU 0.04s WALL ( 155 calls)
K POINT: 14
DIMENSION OF BASIS 103
wfc_loop : 1.55s CPU 0.12s WALL ( 13 calls)
wfc_optimal : 0.75s CPU 0.06s WALL ( 13 calls)
zgemm : 0.48s CPU 0.04s WALL ( 168 calls)
K POINT: 15
DIMENSION OF BASIS 104
wfc_loop : 1.64s CPU 0.13s WALL ( 14 calls)
wfc_optimal : 0.78s CPU 0.06s WALL ( 14 calls)
zgemm : 0.51s CPU 0.04s WALL ( 173 calls)
IK 1
IK 2
IK 3
IK 4
IK 5
IK 6
IK 7
IK 8
IK 9
IK 10
IK 11
IK 12
IK 13
IK 14
IK 15
TOTAL NUMBER OF OPTIMAL BASIS VECTORS : 104
*********************************************************
Preparing for subsequent IP calculation (for simple_ip.x)
*********************************************************
Compute and store (in files prefix.hamiltonian and prefix.hamiltonian_k) the
matrix elements needed for the k-dependent Hamiltonian in the optimal basis:
K0_ij
K1_ij
Vloc_ij
Vnonloc_ij(k) (projectors)
WARNING: Non local commutator from the velocity operator will NOT be computed
Total number of k-points: 1000
k-point: 1
k-point: 2
k-point: 3
k-point: 4
k-point: 5
k-point: 6
k-point: 7
k-point: 8
k-point: 9
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**********************************
Matrix elements computed and saved
**********************************
INPUT PARAMETERS:
s_bands [a.u.] = 0.01000
k-grid = 10 10 10
nonlocal_commutator = False
K0 : 0.15s CPU 0.01s WALL ( 1 calls)
K1 : 0.10s CPU 0.01s WALL ( 1 calls)
Vloc : 1.29s CPU 0.09s WALL ( 1 calls)
Vnloc : 18.11s CPU 1.28s WALL ( 1000 calls)
Vnloc_write : 3.05s CPU 0.52s WALL ( 100 calls)
commutator : 0.64s CPU 0.05s WALL ( 1000 calls)
khamiltonian : 25.87s CPU 2.15s WALL ( 1 calls)
optimal_basi : 2.23s CPU 0.17s WALL ( 1 calls)
simple : 34.04s CPU 3.23s WALL ( 1 calls)
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