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Program PWSCF v.6.3 starts on 19Jan2019 at 9:20:45
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from lattice-wyckoff-sio2.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
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 222 179 52 5898 4214 680
Max 223 182 54 5901 4215 683
Sum 889 721 211 23595 16859 2725
bravais-lattice index = 4
lattice parameter (alat) = 9.2840 a.u.
unit-cell volume = 762.3049 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 2
number of electrons = 48.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 9.284000 celldm(2)= 0.000000 celldm(3)= 1.100000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.100000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.909091 )
PseudoPot. # 1 for Si read from file:
/home/giannozz/q-e/test-suite/..//pseudo/Si.pbe-rrkj.UPF
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
PseudoPot. # 2 for O read from file:
/home/giannozz/q-e/test-suite/..//pseudo/O.pbe-rrkjus.UPF
MD5 check sum: fadcf19ee70a498d3030e2e79cf929a4
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
O 6.00 15.99940 O ( 1.00)
6 Sym. Ops. (no inversion) found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( -0.2348500 0.4067721 0.3666667 )
2 Si tau( 2) = ( 0.4697000 0.0000000 0.7333333 )
3 Si tau( 3) = ( 0.2651500 0.4592533 0.0000000 )
4 O tau( 4) = ( 0.2794000 0.2305360 0.8640500 )
5 O tau( 5) = ( 0.6606500 0.1266995 0.4973833 )
6 O tau( 6) = ( 0.5599500 0.5087899 0.1307167 )
7 O tau( 7) = ( 0.0599500 0.3572355 0.2359500 )
8 O tau( 8) = ( -0.2206000 0.6354894 0.6026167 )
9 O tau( 9) = ( 0.1606500 0.7393259 0.9692833 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.4545455), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000
k( 4) = ( 0.0000000 -0.5773503 -0.4545455), wk = 0.7500000
Dense grid: 23595 G-vectors FFT dimensions: ( 40, 40, 45)
Smooth grid: 16859 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 10.66 MB
Estimated total dynamical RAM > 42.62 MB
Initial potential from superposition of free atoms
starting charge 47.99833, renormalised to 48.00000
Starting wfcs are 36 randomized atomic wfcs
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -215.02991176 Ry
Harris-Foulkes estimate = -216.47317343 Ry
estimated scf accuracy < 2.14073249 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.46E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -215.60291017 Ry
Harris-Foulkes estimate = -216.20746976 Ry
estimated scf accuracy < 1.17632387 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-03, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -215.84305148 Ry
Harris-Foulkes estimate = -215.84273579 Ry
estimated scf accuracy < 0.00879981 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 2.8
total cpu time spent up to now is 4.3 secs
total energy = -215.84518135 Ry
Harris-Foulkes estimate = -215.84538733 Ry
estimated scf accuracy < 0.00053732 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-06, avg # of iterations = 1.5
total cpu time spent up to now is 4.7 secs
total energy = -215.84517307 Ry
Harris-Foulkes estimate = -215.84521443 Ry
estimated scf accuracy < 0.00010711 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -215.84519774 Ry
Harris-Foulkes estimate = -215.84519862 Ry
estimated scf accuracy < 0.00000392 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
total energy = -215.84519843 Ry
Harris-Foulkes estimate = -215.84519892 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total energy = -215.84519864 Ry
Harris-Foulkes estimate = -215.84519865 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.70E-11, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2099 PWs) bands (ev):
-16.7941 -15.2761 -15.2761 -14.6418 -14.6146 -14.6146 -5.6110 -5.6110
-2.8860 -2.8520 -2.6806 -2.6806 -0.3636 -0.3636 -0.1435 0.1353
1.0610 1.0610 1.0778 1.5663 1.5663 1.8955 2.2368 2.2368
k = 0.0000 0.0000-0.4545 ( 2082 PWs) bands (ev):
-16.3301 -16.3301 -14.6486 -14.6358 -14.6358 -14.5942 -6.6847 -3.6648
-3.6648 -3.0635 -3.0635 -2.0951 -0.1364 -0.1364 -0.0531 0.5379
0.5379 0.7307 0.7307 1.0312 1.3370 2.3603 2.3603 2.4788
k = 0.0000-0.5774 0.0000 ( 2122 PWs) bands (ev):
-16.3058 -15.8359 -15.2300 -14.7015 -14.6654 -14.6454 -5.7623 -4.7773
-3.3026 -2.8960 -2.8557 -2.0621 -0.5068 -0.3417 -0.1124 0.2691
0.4810 0.8221 0.8902 1.4580 1.5263 1.7820 2.2997 2.5282
k = 0.0000-0.5774-0.4545 ( 2104 PWs) bands (ev):
-16.2380 -15.8021 -15.3547 -14.7257 -14.6541 -14.6367 -5.6060 -4.6679
-3.8239 -2.7664 -2.4989 -2.3779 -0.6304 -0.6129 0.1164 0.4572
0.4711 1.0179 1.2959 1.4161 1.6773 1.7402 1.9633 2.3683
highest occupied level (ev): 2.5282
! total energy = -215.84519865 Ry
Harris-Foulkes estimate = -215.84519865 Ry
estimated scf accuracy < 2.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -102.93363793 Ry
hartree contribution = 76.92305096 Ry
xc contribution = -50.70362971 Ry
ewald contribution = -139.13098196 Ry
convergence has been achieved in 9 iterations
Writing output data file pwscf.save/
init_run : 0.47s CPU 1.00s WALL ( 1 calls)
electrons : 2.57s CPU 5.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.20s WALL ( 1 calls)
potinit : 0.06s CPU 0.14s WALL ( 1 calls)
hinit0 : 0.16s CPU 0.31s WALL ( 1 calls)
Called by electrons:
c_bands : 1.89s CPU 4.03s WALL ( 9 calls)
sum_band : 0.37s CPU 0.81s WALL ( 9 calls)
v_of_rho : 0.19s CPU 0.41s WALL ( 10 calls)
newd : 0.08s CPU 0.17s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.08s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 76 calls)
cegterg : 1.81s CPU 3.84s WALL ( 36 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
addusdens : 0.08s CPU 0.13s WALL ( 9 calls)
Called by *egterg:
h_psi : 1.21s CPU 2.69s WALL ( 113 calls)
s_psi : 0.07s CPU 0.11s WALL ( 113 calls)
g_psi : 0.04s CPU 0.04s WALL ( 73 calls)
cdiaghg : 0.18s CPU 0.40s WALL ( 109 calls)
Called by h_psi:
h_psi:pot : 1.21s CPU 2.67s WALL ( 113 calls)
h_psi:calbec : 0.14s CPU 0.44s WALL ( 113 calls)
vloc_psi : 0.94s CPU 2.11s WALL ( 113 calls)
add_vuspsi : 0.12s CPU 0.13s WALL ( 113 calls)
General routines
calbec : 0.18s CPU 0.53s WALL ( 149 calls)
fft : 0.11s CPU 0.31s WALL ( 127 calls)
ffts : 0.02s CPU 0.09s WALL ( 19 calls)
fftw : 1.00s CPU 2.37s WALL ( 6104 calls)
interpolate : 0.02s CPU 0.04s WALL ( 10 calls)
Parallel routines
fft_scatt_xy : 0.23s CPU 0.19s WALL ( 6250 calls)
fft_scatt_yz : 0.37s CPU 2.03s WALL ( 6250 calls)
PWSCF : 3.38s CPU 7.27s WALL
This run was terminated on: 9:20:52 19Jan2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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