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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:12:41
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 paw-atom_spin.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
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2587 2587 649 86907 86907 10849
bravais-lattice index = 2
lattice parameter (alat) = 25.0000 a.u.
unit-cell volume = 3906.2500 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 7
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 25.000000 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) = ( -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 O read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 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
O 6.00 1.00000 O( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 43454 G-vectors FFT dimensions: ( 64, 64, 64)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
Spin-down
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Estimated max dynamical RAM per process > 92.56 MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 7.2920 (a.u.) for type 1
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000870
Check: negative starting charge=(component2): -0.000870
starting charge 6.00001, renormalised to 6.00000
negative rho (up, down): 8.702E-04 8.702E-04
Starting wfc are 4 randomized atomic wfcs + 3 random wfc
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 54.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.5
negative rho (up, down): 1.328E-03 1.380E-03
total cpu time spent up to now is 3.8 secs
total energy = -41.23975836 Ry
Harris-Foulkes estimate = -41.12662497 Ry
estimated scf accuracy < 0.12608872 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-03, avg # of iterations = 1.0
negative rho (up, down): 1.654E-03 2.078E-03
total cpu time spent up to now is 5.2 secs
total energy = -41.26329723 Ry
Harris-Foulkes estimate = -41.24463683 Ry
estimated scf accuracy < 0.01288320 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-04, avg # of iterations = 5.5
negative rho (up, down): 1.679E-03 2.003E-03
total cpu time spent up to now is 6.8 secs
total energy = -41.26488669 Ry
Harris-Foulkes estimate = -41.26494065 Ry
estimated scf accuracy < 0.00037770 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.29E-06, avg # of iterations = 16.0
negative rho (up, down): 1.727E-03 1.951E-03
total cpu time spent up to now is 8.9 secs
total energy = -41.26503014 Ry
Harris-Foulkes estimate = -41.26500958 Ry
estimated scf accuracy < 0.00004846 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.08E-07, avg # of iterations = 9.5
negative rho (up, down): 1.729E-03 1.935E-03
Magnetic moment per site:
atom: 1 charge: 6.0000 magn: 2.0000 constr: 0.0000
total cpu time spent up to now is 10.6 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-24.9956 -10.7286 -10.7284 -8.6393 -0.6273 1.7928 1.7940
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
-21.3864 -7.4226 -6.3284 -6.3250 -0.5090 1.9393 2.0639
highest occupied, lowest unoccupied level (ev): -7.4226 -6.3284
! total energy = -41.26504020 Ry
Harris-Foulkes estimate = -41.26503951 Ry
estimated scf accuracy < 0.00000038 Ry
total all-electron energy = -150.025786 Ry
The total energy is the sum of the following terms:
one-electron contribution = -38.87626429 Ry
hartree contribution = 20.87849610 Ry
xc contribution = -6.69549985 Ry
ewald contribution = -6.60220143 Ry
one-center paw contrib. = -9.96957073 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
init_run : 1.80s CPU 1.86s WALL ( 1 calls)
electrons : 8.41s CPU 8.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.82s CPU 0.86s WALL ( 1 calls)
Called by electrons:
c_bands : 2.80s CPU 2.83s WALL ( 5 calls)
sum_band : 1.00s CPU 1.01s WALL ( 5 calls)
v_of_rho : 3.56s CPU 3.60s WALL ( 6 calls)
newd : 0.38s CPU 0.39s WALL ( 6 calls)
PAW_pot : 1.28s CPU 1.30s WALL ( 6 calls)
mix_rho : 0.16s CPU 0.16s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 22 calls)
regterg : 2.77s CPU 2.80s WALL ( 10 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 10 calls)
addusdens : 0.39s CPU 0.40s WALL ( 5 calls)
Called by *egterg:
h_psi : 2.63s CPU 2.66s WALL ( 87 calls)
s_psi : 0.02s CPU 0.02s WALL ( 87 calls)
g_psi : 0.01s CPU 0.01s WALL ( 75 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 85 calls)
Called by h_psi:
h_psi:pot : 2.63s CPU 2.66s WALL ( 87 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 87 calls)
vloc_psi : 2.58s CPU 2.60s WALL ( 87 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 87 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 97 calls)
fft : 1.71s CPU 1.72s WALL ( 146 calls)
fftw : 2.52s CPU 2.57s WALL ( 376 calls)
PWSCF : 10.46s CPU 10.62s WALL
This run was terminated on: 10:12:51 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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