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Program PWSCF v.6.5Max starts on 27Nov2019 at 15: 4:16
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 input from nscf.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./si.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 859 859 265 16889 16889 2837
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.262000 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 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, 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
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 27
cart. coord. in units 2pi/alat
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
Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 12.29 MB
The potential is recalculated from file :
./si.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-12, avg # of iterations = 35.7
total cpu time spent up to now is 8.6 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev):
-5.7266 6.2400 6.2400 6.2400 8.7925 8.7925 8.7925 9.5827
13.9635 13.9635 14.2014 17.4901
k =-0.3333 0.3333-0.3333 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k =-0.6667 0.6667-0.6667 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k = 0.3333 0.3333 0.3333 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k = 0.0000 0.6667 0.0000 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-0.3333 1.0000-0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.6667 0.6667 0.6667 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k = 0.3333 1.0000 0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.0000 1.3333 0.0000 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-0.3333-0.3333 0.3333 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k =-0.6667 0.0000 0.0000 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-1.0000 0.3333-0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.0000 0.0000 0.6667 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-0.3333 0.3333 0.3333 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k =-0.6667 0.6667-0.0000 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.3333 0.3333 1.0000 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.0000 0.6667 0.6667 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-0.3333 1.0000 0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-0.6667-0.6667 0.6667 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
k =-1.0000-0.3333 0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-1.3333 0.0000 0.0000 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-0.3333-0.3333 1.0000 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-0.6667-0.0000 0.6667 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-1.0000 0.3333 0.3333 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k = 0.0000 0.0000 1.3333 ( 2108 PWs) bands (ev):
-3.8228 1.2229 3.8178 3.8178 6.9612 8.2277 13.4967 13.4967
16.0685 16.1095 19.3288 19.7059
k =-0.3333 0.3333 1.0000 ( 2121 PWs) bands (ev):
-2.4631 -0.5367 1.8221 4.1239 7.8016 12.0435 12.7059 13.3105
13.6587 13.9147 20.6112 21.1947
k =-0.6667 0.6667 0.6667 ( 2114 PWs) bands (ev):
-4.3501 0.8997 5.2366 5.2366 7.9922 9.7394 9.7394 14.1027
14.2277 14.2277 15.3562 19.8482
highest occupied, lowest unoccupied level (ev): 6.2400 6.9612
Writing output data file ./si.save/
init_run : 0.10s CPU 0.11s WALL ( 1 calls)
electrons : 8.25s CPU 8.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 8.24s CPU 8.32s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 27 calls)
cegterg : 7.84s CPU 7.91s WALL ( 58 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.00s CPU 6.06s WALL ( 1050 calls)
g_psi : 0.03s CPU 0.03s WALL ( 965 calls)
cdiaghg : 0.27s CPU 0.28s WALL ( 992 calls)
Called by h_psi:
h_psi:calbec : 0.63s CPU 0.63s WALL ( 1050 calls)
vloc_psi : 4.87s CPU 4.92s WALL ( 1050 calls)
add_vuspsi : 0.47s CPU 0.47s WALL ( 1050 calls)
General routines
calbec : 0.62s CPU 0.63s WALL ( 1050 calls)
fft : 0.01s CPU 0.01s WALL ( 11 calls)
fftw : 4.42s CPU 4.47s WALL ( 13006 calls)
davcio : 0.00s CPU 0.01s WALL ( 54 calls)
Parallel routines
PWSCF : 8.49s CPU 8.58s WALL
This run was terminated on: 15: 4:25 27Nov2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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