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Program PWSCF v.6.3 starts on 22Feb2019 at 18:11:46
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
Serial version
Reading input from plugin-pw2casino_2.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 163 163 37 1459 1459 169
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 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:
/home/giannozz/espresso/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 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= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 730 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 0.73 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 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 0.2 secs
total energy = -14.50047152 Ry
Harris-Foulkes estimate = -14.62969027 Ry
estimated scf accuracy < 0.33414234 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.51761940 Ry
Harris-Foulkes estimate = -14.51962481 Ry
estimated scf accuracy < 0.01049993 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.51874349 Ry
Harris-Foulkes estimate = -14.51870661 Ry
estimated scf accuracy < 0.00024377 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.51875548 Ry
Harris-Foulkes estimate = -14.51875553 Ry
estimated scf accuracy < 0.00000160 Ry
iteration # 5 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
total energy = -14.51875812 Ry
Harris-Foulkes estimate = -14.51875836 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 6 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.51875761 Ry
Harris-Foulkes estimate = -14.51875813 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 7 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 85 PWs) bands (ev):
-4.9982 7.2913 7.2913 7.2914
highest occupied level (ev): 7.2914
! total energy = -14.51875786 Ry
Harris-Foulkes estimate = -14.51875787 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.79467962 Ry
hartree contribution = 1.63735592 Ry
xc contribution = -5.05103482 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 7 iterations
Energies determined by pw2casino tool
-------------------------------------
Kinetic energy 4.0974531840889021 au = 8.1949063681778043 Ry
Local energy -2.9683798691688352 au = -5.9367597383376705 Ry
Non-Local energy 1.7682664972159627 au = 3.5365329944319255 Ry
Ewald energy -8.4498792886116885 au = -16.899758577223377 Ry
xc contribution -2.5255174109128666 au = -5.0510348218257333 Ry
hartree energy 0.81867795975375013 au = 1.6373559195075003 Ry
Total energy -7.2593789276347760 au = -14.518757855269552 Ry
Writing file pwscf.bwfn.data.b1 for program CASINO.
Blip grid: 8x8x8
Transformed real orbital k=1, spin=1, band=1 on node 0
Transformed real orbital k=1, spin=1, band=2 on node 0
Transformed real orbital k=1, spin=1, band=3 on node 0
Transformed real orbital k=1, spin=1, band=4 on node 0
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 415.09
0.00282169 -0.00000000 -0.00000000 415.09 -0.00 -0.00
-0.00000000 0.00282169 0.00000000 -0.00 415.09 0.00
-0.00000000 0.00000000 0.00282169 -0.00 0.00 415.09
Writing output data file pwscf.save/
init_run : 0.03s CPU 0.15s WALL ( 1 calls)
electrons : 0.03s CPU 0.06s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.11s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.03s WALL ( 7 calls)
sum_band : 0.00s CPU 0.00s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 16 calls)
regterg : 0.02s CPU 0.03s WALL ( 7 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.02s CPU 0.06s WALL ( 22 calls)
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
rdiaghg : 0.00s CPU 0.08s WALL ( 21 calls)
Called by h_psi:
h_psi:pot : 0.02s CPU 0.06s WALL ( 22 calls)
h_psi:calbec : 0.00s CPU 0.04s WALL ( 22 calls)
vloc_psi : 0.02s CPU 0.01s WALL ( 22 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 22 calls)
General routines
calbec : 0.00s CPU 0.04s WALL ( 24 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
ffts : 0.00s CPU 0.00s WALL ( 7 calls)
fftw : 0.02s CPU 0.01s WALL ( 100 calls)
PWSCF : 0.12s CPU 0.41s WALL
This run was terminated on: 18:11:46 22Feb2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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