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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:19
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 uspp-mixing_ndim.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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 151 55 3695 1243 283
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 4 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.730000 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 Cu read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
Dense grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 8.65 MB
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
total cpu time spent up to now is 0.6 secs
total energy = -87.71295693 Ry
Harris-Foulkes estimate = -87.89694855 Ry
estimated scf accuracy < 0.24974181 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -87.79914610 Ry
Harris-Foulkes estimate = -87.89634579 Ry
estimated scf accuracy < 0.19465293 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -87.83029076 Ry
Harris-Foulkes estimate = -87.83088945 Ry
estimated scf accuracy < 0.00113514 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -87.83069561 Ry
Harris-Foulkes estimate = -87.83070040 Ry
estimated scf accuracy < 0.00002849 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.59E-07, avg # of iterations = 1.5
total cpu time spent up to now is 0.8 secs
total energy = -87.83069538 Ry
Harris-Foulkes estimate = -87.83069727 Ry
estimated scf accuracy < 0.00000453 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 1.1
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9887 11.1862 11.1862 11.1862 12.0758 12.0758 38.8576 41.0127
41.0127 41.0128
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1533 10.9393 11.3566 11.3566 12.1676 12.1676 27.5237 38.3701
38.3701 38.4663
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1021 11.1529 11.1529 12.6897 12.6897 13.4641 18.6326 37.0229
37.6066 37.6066
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7921 10.4207 11.6202 11.9038 11.9038 12.3705 32.3367 32.3367
33.7588 34.5392
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7564 10.3175 11.2516 11.8800 12.7333 15.5218 21.5952 27.6708
31.2988 35.1293
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6203 10.6639 10.8823 11.7290 12.0762 14.1925 24.5909 26.0217
35.8950 37.3860
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2493 9.6945 12.6709 12.8436 12.8436 16.0622 22.1019 28.1778
28.1778 32.9158
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0184 10.6646 10.6646 12.0433 12.8442 20.9460 20.9460 23.1293
24.0490 44.6510
the Fermi energy is 15.2769 ev
! total energy = -87.83069604 Ry
Harris-Foulkes estimate = -87.83069607 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.22171427 Ry
hartree contribution = 18.87793500 Ry
xc contribution = -14.05404896 Ry
ewald contribution = -82.43214134 Ry
smearing contrib. (-TS) = -0.00072647 Ry
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
init_run : 0.37s CPU 0.38s WALL ( 1 calls)
electrons : 0.41s CPU 0.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.23s CPU 0.22s WALL ( 6 calls)
sum_band : 0.10s CPU 0.11s WALL ( 6 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
newd : 0.06s CPU 0.07s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 104 calls)
cegterg : 0.23s CPU 0.21s WALL ( 48 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls)
addusdens : 0.07s CPU 0.07s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.12s CPU 0.14s WALL ( 164 calls)
s_psi : 0.01s CPU 0.01s WALL ( 164 calls)
g_psi : 0.00s CPU 0.00s WALL ( 108 calls)
cdiaghg : 0.07s CPU 0.04s WALL ( 156 calls)
Called by h_psi:
h_psi:pot : 0.12s CPU 0.14s WALL ( 164 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 164 calls)
vloc_psi : 0.11s CPU 0.12s WALL ( 164 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 164 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 212 calls)
fft : 0.02s CPU 0.02s WALL ( 58 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 0.11s CPU 0.12s WALL ( 2972 calls)
interpolate : 0.00s CPU 0.01s WALL ( 13 calls)
PWSCF : 0.91s CPU 0.98s WALL
This run was terminated on: 10:16:20 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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