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quantum-espresso/test-suite/pw_uspp/benchmark.out.git.inp=uspp1.in

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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:27
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
Serial version
Reading input from uspp1.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
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| oxygen PBE exchange-corr |
| z = 8. zv( 1) = 6. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -31.58351 Ry |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| rinner = 0.7000 0.7000 0.7000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
| ibeta l epsilon rcut |
| 1 0 -1.76 1.20 |
| 2 0 -0.66 1.20 |
| 3 1 -1.76 1.20 |
| 4 1 -0.66 1.20 |
============================================================
============================================================
| pseudopotential report for atomic species: 2 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 2) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3181 3181 793 135043 135043 16879
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for ox read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O_US.van
MD5 check sum: 7e325307d184e51bd80757047dcf04f9
Pseudo is Ultrasoft, Zval = 6.0
Generated by Vanderbilt code, v. 7.3.2
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.700 0.700 0.700
PseudoPot. # 2 for hy read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/H_US.van
MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
Pseudo is Ultrasoft, Zval = 1.0
Generated by Vanderbilt code, v. 7.3.2
Using radial grid of 399 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.500
atomic species valence mass pseudopotential
O 6.00 16.00000 ox( 1.00)
H 1.00 2.00000 hy( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 )
3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 103.43 MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.058528
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 5.853E-02 0.000E+00
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 42.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 6.505E-02 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -34.18236497 Ry
Harris-Foulkes estimate = -34.55122402 Ry
estimated scf accuracy < 0.50436754 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.30E-03, avg # of iterations = 3.0
negative rho (up, down): 5.858E-02 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -34.28124569 Ry
Harris-Foulkes estimate = -34.53371689 Ry
estimated scf accuracy < 0.53041702 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.30E-03, avg # of iterations = 2.0
negative rho (up, down): 6.772E-02 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -34.39198148 Ry
Harris-Foulkes estimate = -34.39517240 Ry
estimated scf accuracy < 0.00666613 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.33E-05, avg # of iterations = 2.0
negative rho (up, down): 6.614E-02 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -34.39413614 Ry
Harris-Foulkes estimate = -34.39450798 Ry
estimated scf accuracy < 0.00103524 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-05, avg # of iterations = 1.0
negative rho (up, down): 6.606E-02 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -34.39413685 Ry
Harris-Foulkes estimate = -34.39418635 Ry
estimated scf accuracy < 0.00013719 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-06, avg # of iterations = 2.0
negative rho (up, down): 6.634E-02 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -34.39415485 Ry
Harris-Foulkes estimate = -34.39415537 Ry
estimated scf accuracy < 0.00000321 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.0
negative rho (up, down): 6.629E-02 0.000E+00
total cpu time spent up to now is 5.6 secs
total energy = -34.39415482 Ry
Harris-Foulkes estimate = -34.39415553 Ry
estimated scf accuracy < 0.00000179 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-08, avg # of iterations = 1.0
negative rho (up, down): 6.630E-02 0.000E+00
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
-25.5020 -13.6158 -8.8896 -7.2055
highest occupied level (ev): -7.2055
! total energy = -34.39415495 Ry
Harris-Foulkes estimate = -34.39415494 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.21451814 Ry
hartree contribution = 34.05199605 Ry
xc contribution = -8.48028234 Ry
ewald contribution = 5.24864950 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.10329460 -0.10329460 0.00000000
atom 2 type 2 force = 0.11198071 -0.00868612 0.00000000
atom 3 type 2 force = -0.00868612 0.11198071 0.00000000
Total force = 0.215800 Total SCF correction = 0.000148
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.84
0.00001429 -0.00000699 0.00000000 2.10 -1.03 0.00
-0.00000699 0.00001429 0.00000000 -1.03 2.10 0.00
0.00000000 0.00000000 -0.00001139 0.00 0.00 -1.68
Writing output data file pwscf.save
init_run : 0.96s CPU 0.99s WALL ( 1 calls)
electrons : 4.89s CPU 5.16s WALL ( 1 calls)
forces : 0.30s CPU 0.30s WALL ( 1 calls)
stress : 0.68s CPU 0.73s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.36s CPU 0.38s WALL ( 1 calls)
Called by electrons:
c_bands : 0.87s CPU 0.87s WALL ( 8 calls)
sum_band : 0.92s CPU 1.07s WALL ( 8 calls)
v_of_rho : 2.69s CPU 2.72s WALL ( 9 calls)
newd : 0.54s CPU 0.63s WALL ( 9 calls)
mix_rho : 0.21s CPU 0.21s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.04s WALL ( 17 calls)
regterg : 0.84s CPU 0.84s WALL ( 8 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
addusdens : 0.52s CPU 0.67s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.82s CPU 0.81s WALL ( 24 calls)
s_psi : 0.01s CPU 0.02s WALL ( 24 calls)
g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
Called by h_psi:
h_psi:pot : 0.81s CPU 0.80s WALL ( 24 calls)
h_psi:calbec : 0.04s CPU 0.02s WALL ( 24 calls)
vloc_psi : 0.76s CPU 0.76s WALL ( 24 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 24 calls)
General routines
calbec : 0.06s CPU 0.04s WALL ( 37 calls)
fft : 1.45s CPU 1.47s WALL ( 124 calls)
fftw : 0.77s CPU 0.79s WALL ( 112 calls)
PWSCF : 6.94s CPU 7.31s WALL
This run was terminated on: 10:16:35 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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