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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:39:24
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
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:
./pb.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 703 703 211 12387 12387 2109
bravais-lattice index = 2
lattice parameter (alat) = 9.2700 a.u.
unit-cell volume = 199.1495 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 14.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = PZ ( 1 1 0 0 0 0)
celldm(1)= 9.270000 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 Pb read from file:
./pb_s.UPF
MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8
Pseudo is Norm-conserving, Zval = 14.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1281 points, 2 beta functions with:
l(1) = 2
l(2) = 1
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200
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: 12387 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.27 Mb ( 1580, 11)
NL pseudopotentials 0.19 Mb ( 1580, 8)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.09 Mb ( 12387)
G-vector shells 0.00 Mb ( 175)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.06 Mb ( 1580, 44)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 11)
The potential is recalculated from file :
./pb.save/charge-density.dat
Starting wfc are 9 randomized atomic wfcs + 2 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 7.14E-13, avg # of iterations = 17.4
total cpu time spent up to now is 20.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev):
-5.5635 -5.5635 -5.5635 -5.4021 -5.4021 -0.5737 18.6327 18.6327
18.6327 21.9477 22.9972
k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k =-0.6667 0.6667-0.6667 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k = 0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-0.3333 1.0000-0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k = 0.3333 1.0000 0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.0000 1.3333 0.0000 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-0.3333-0.3333 0.3333 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k =-0.6667 0.0000 0.0000 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-1.0000 0.3333-0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.0000 0.0000 0.6667 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-0.3333 0.3333 0.3333 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k =-0.6667 0.6667-0.0000 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.3333 0.3333 1.0000 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.0000 0.6667 0.6667 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-0.3333 1.0000 0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-0.6667-0.6667 0.6667 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
k =-1.0000-0.3333 0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-1.3333 0.0000 0.0000 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-0.3333-0.3333 1.0000 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-1.0000 0.3333 0.3333 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k = 0.0000 0.0000 1.3333 ( 1580 PWs) bands (ev):
-5.7000 -5.5748 -5.3123 -5.3123 -5.3002 2.2922 11.2650 14.2103
14.2103 18.1260 18.9957
k =-0.3333 0.3333 1.0000 ( 1568 PWs) bands (ev):
-5.6238 -5.4488 -5.4004 -5.3676 -5.3022 4.1691 9.4624 9.7032
14.9408 18.7583 25.8659
k =-0.6667 0.6667 0.6667 ( 1540 PWs) bands (ev):
-5.5864 -5.5317 -5.5317 -5.3154 -5.3154 1.5754 9.7460 17.2082
17.2082 20.8948 22.5624
the Fermi energy is 9.7979 ev
Writing output data file pb.save
init_run : 0.73s CPU 0.36s WALL ( 1 calls)
electrons : 39.81s CPU 19.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 39.81s CPU 19.91s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.03s WALL ( 27 calls)
cegterg : 36.26s CPU 18.13s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 35.51s CPU 17.76s WALL ( 526 calls)
g_psi : 0.26s CPU 0.13s WALL ( 471 calls)
cdiaghg : 0.51s CPU 0.25s WALL ( 498 calls)
Called by h_psi:
add_vuspsi : 0.23s CPU 0.12s WALL ( 526 calls)
General routines
calbec : 0.24s CPU 0.12s WALL ( 526 calls)
fft : 0.02s CPU 0.01s WALL ( 3 calls)
fftw : 32.29s CPU 16.13s WALL ( 6554 calls)
davcio : 0.01s CPU 0.01s WALL ( 27 calls)
Parallel routines
fft_scatter : 1.09s CPU 0.55s WALL ( 6557 calls)
PWSCF : 40.96s CPU 20.51s WALL
This run was terminated on: 15:39:45 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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