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

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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 2
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-cg.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 = 8 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 > 9.10 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
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 0.5 secs
total energy = -87.73383525 Ry
Harris-Foulkes estimate = -87.88894098 Ry
estimated scf accuracy < 0.21043854 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.91E-03, avg # of iterations = 3.5
total cpu time spent up to now is 0.6 secs
total energy = -87.80512523 Ry
Harris-Foulkes estimate = -87.87701722 Ry
estimated scf accuracy < 0.14002542 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.27E-03, avg # of iterations = 3.1
total cpu time spent up to now is 0.7 secs
total energy = -87.83048558 Ry
Harris-Foulkes estimate = -87.83054982 Ry
estimated scf accuracy < 0.00013913 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.26E-06, avg # of iterations = 5.7
total cpu time spent up to now is 0.8 secs
total energy = -87.83068764 Ry
Harris-Foulkes estimate = -87.83070438 Ry
estimated scf accuracy < 0.00003556 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
CG style diagonalization
ethr = 3.23E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9885 11.1832 11.1832 11.1832 12.0727 12.0727 38.8576 41.0125
41.0126 41.0127
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1529 10.9366 11.3536 11.3536 12.1644 12.1644 27.5230 38.3696
38.3696 38.4664
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1001 11.1500 11.1500 12.6864 12.6864 13.4640 18.6309 37.0231
37.6062 37.6062
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7918 10.4179 11.6175 11.9007 11.9007 12.3673 32.3362 32.3362
33.7584 34.5384
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7543 10.3151 11.2490 11.8770 12.7300 15.5203 21.5943 27.6700
31.2983 35.1288
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6191 10.6612 10.8796 11.7261 12.0730 14.1901 24.5899 26.0210
35.8944 37.3857
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2472 9.6920 12.6677 12.8403 12.8403 16.0620 22.1007 28.1775
28.1775 32.9147
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0161 10.6620 10.6620 12.0402 12.8409 20.9451 20.9451 23.1284
24.0481 44.6517
the Fermi energy is 15.2754 ev
! total energy = -87.83069594 Ry
Harris-Foulkes estimate = -87.83069595 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.22416214 Ry
hartree contribution = 18.88100792 Ry
xc contribution = -14.05467389 Ry
ewald contribution = -82.43214134 Ry
smearing contrib. (-TS) = -0.00072648 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
init_run : 0.39s CPU 0.39s WALL ( 1 calls)
electrons : 0.38s CPU 0.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.22s CPU 0.23s WALL ( 5 calls)
sum_band : 0.10s CPU 0.09s WALL ( 5 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
newd : 0.07s CPU 0.06s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 88 calls)
ccgdiagg : 0.16s CPU 0.19s WALL ( 40 calls)
wfcrot : 0.07s CPU 0.05s WALL ( 40 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 40 calls)
addusdens : 0.05s CPU 0.05s WALL ( 5 calls)
Called by *cgdiagg:
h_psi : 0.16s CPU 0.18s WALL ( 1338 calls)
s_psi : 0.02s CPU 0.02s WALL ( 2636 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls)
Called by h_psi:
h_psi:pot : 0.16s CPU 0.18s WALL ( 1338 calls)
h_psi:calbec : 0.03s CPU 0.01s WALL ( 1338 calls)
vloc_psi : 0.12s CPU 0.16s WALL ( 1338 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1338 calls)
h_1psi : 0.13s CPU 0.15s WALL ( 1298 calls)
General routines
calbec : 0.04s CPU 0.02s WALL ( 2676 calls)
fft : 0.00s CPU 0.02s WALL ( 49 calls)
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.11s CPU 0.14s WALL ( 3796 calls)
interpolate : 0.00s CPU 0.00s WALL ( 11 calls)
PWSCF : 0.89s CPU 0.92s WALL
This run was terminated on: 10:16: 3 12Jul2017
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JOB DONE.
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