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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:58
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 lsda-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 Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 421 139 55 5601 1067 259
bravais-lattice index = 2
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 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)= 6.480000 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 Ni read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 22.20 MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 randomized atomic wfcs + 3 random wfc
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
total cpu time spent up to now is 1.0 secs
total energy = -85.30555924 Ry
Harris-Foulkes estimate = -85.36640314 Ry
estimated scf accuracy < 0.92028035 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.20E-03, avg # of iterations = 1.9
total cpu time spent up to now is 1.2 secs
total energy = -85.52433182 Ry
Harris-Foulkes estimate = -85.85735982 Ry
estimated scf accuracy < 1.00824645 Ry
total magnetization = 0.70 Bohr mag/cell
absolute magnetization = 0.77 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.20E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -85.70688770 Ry
Harris-Foulkes estimate = -85.67488439 Ry
estimated scf accuracy < 0.04598695 Ry
total magnetization = 1.01 Bohr mag/cell
absolute magnetization = 1.11 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.60E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1.5 secs
total energy = -85.72318398 Ry
Harris-Foulkes estimate = -85.72298378 Ry
estimated scf accuracy < 0.00053474 Ry
total magnetization = 0.71 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-06, avg # of iterations = 2.8
total cpu time spent up to now is 1.6 secs
total energy = -85.72334924 Ry
Harris-Foulkes estimate = -85.72327578 Ry
estimated scf accuracy < 0.00008053 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.80 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.5
total cpu time spent up to now is 1.8 secs
total energy = -85.72339524 Ry
Harris-Foulkes estimate = -85.72337220 Ry
estimated scf accuracy < 0.00008976 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-07, avg # of iterations = 1.3
total cpu time spent up to now is 1.9 secs
total energy = -85.72340016 Ry
Harris-Foulkes estimate = -85.72339263 Ry
estimated scf accuracy < 0.00001533 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.79 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.6871 magn: 0.7534 constr: 0.0000
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3757 12.4372 12.7322 12.7322 13.8398 13.8398 37.2313 41.0678
43.4121
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2062 12.0604 12.6971 13.0395 13.7422 14.7846 28.9049 34.6227
41.7716
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3036 12.3170 12.8642 13.0987 14.6702 16.6320 22.1066 35.6784
38.1896
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9456 11.9810 12.9285 13.0718 13.6676 14.1613 33.2116 38.4346
38.7930
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0143 11.3041 12.9384 13.7118 14.5661 14.8881 29.9541 33.4470
34.2675
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0405 11.3661 12.4804 13.8999 14.6518 20.4141 23.8804 27.7793
30.1434
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6943 11.8162 12.2431 13.4379 14.3022 16.5379 25.7645 31.6201
34.9280
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3603 10.8355 13.8884 14.3642 14.7568 17.9872 26.7281 28.0816
31.8612
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6587 12.6902 12.6902 13.2187 14.4199 14.4199 24.6752 38.8460
41.6269
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0758 11.7368 12.4051 13.4402 14.3576 19.0767 22.8049 29.0410
36.4047
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4358 13.2127 13.5326 13.5326 14.5925 14.5925 37.3660 41.0779
43.5290
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3436 12.7285 13.4204 13.7997 14.5390 15.5725 29.1562 34.7852
41.8188
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8029 12.9466 13.6018 13.6532 15.5262 17.0821 22.5348 35.7961
38.3362
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0197 12.7158 13.6870 13.8699 14.4280 14.9416 33.4082 38.5929
38.8728
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2527 11.9903 13.5748 14.5159 15.3878 15.5745 30.1590 33.6287
34.4020
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5598 11.9935 13.1371 14.6396 15.5448 20.7580 24.1570 28.0297
30.3197
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0651 12.4047 12.9302 14.1826 15.1358 17.1416 26.0486 31.8047
35.0923
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8297 11.4964 14.5949 15.1575 15.6367 18.3039 27.0260 28.2531
31.9590
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9861 13.4294 13.4294 13.5644 15.2549 15.2549 25.0151 38.8309
41.7799
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6421 12.2613 13.0601 14.1790 15.2211 19.4775 23.1586 29.2605
36.5520
the Fermi energy is 15.3102 ev
! total energy = -85.72339899 Ry
Harris-Foulkes estimate = -85.72339894 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30275565 Ry
hartree contribution = 14.33600006 Ry
xc contribution = -29.60814224 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00003190 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file pwscf.save
init_run : 0.75s CPU 0.76s WALL ( 1 calls)
electrons : 1.20s CPU 1.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.52s CPU 0.54s WALL ( 8 calls)
sum_band : 0.38s CPU 0.39s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls)
newd : 0.20s CPU 0.20s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.03s WALL ( 340 calls)
cegterg : 0.50s CPU 0.50s WALL ( 160 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 160 calls)
addusdens : 0.26s CPU 0.26s WALL ( 8 calls)
Called by *egterg:
h_psi : 0.38s CPU 0.37s WALL ( 481 calls)
s_psi : 0.02s CPU 0.02s WALL ( 481 calls)
g_psi : 0.01s CPU 0.00s WALL ( 301 calls)
cdiaghg : 0.06s CPU 0.08s WALL ( 461 calls)
Called by h_psi:
h_psi:pot : 0.38s CPU 0.36s WALL ( 481 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 481 calls)
vloc_psi : 0.35s CPU 0.32s WALL ( 481 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 481 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 641 calls)
fft : 0.04s CPU 0.06s WALL ( 143 calls)
ffts : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.34s CPU 0.31s WALL ( 8370 calls)
interpolate : 0.01s CPU 0.02s WALL ( 34 calls)
PWSCF : 2.14s CPU 2.17s WALL
This run was terminated on: 10:11: 0 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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