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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:47
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.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-10
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)= 6.480000 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 > 23.57 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 0.9 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 1.1 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 1.4 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 1.7 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 = -85.72339412 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 = -85.72339802 Ry
Harris-Foulkes estimate = -85.72339154 Ry
estimated scf accuracy < 0.00001881 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 = 1.88E-07, avg # of iterations = 1.2
total cpu time spent up to now is 2.1 secs
total energy = -85.72339966 Ry
Harris-Foulkes estimate = -85.72339429 Ry
estimated scf accuracy < 0.00001099 Ry
total magnetization = 0.72 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 5.7E-09 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.72E-11, avg # of iterations = 2.5
total cpu time spent up to now is 2.4 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 3.0E-09 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 11 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.02E-11, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 6.6E-10 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 12 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-12, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.6872 magn: 0.7537 constr: 0.0000
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.3750 12.4373 12.7323 12.7323 13.8399 13.8399 37.2307 41.0671
43.4115
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.2056 12.0604 12.6971 13.0396 13.7423 14.7847 28.9044 34.6221
41.7709
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.3034 12.3170 12.8643 13.0985 14.6704 16.6317 22.1064 35.6778
38.1890
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
7.9449 11.9811 12.9286 13.0719 13.6677 14.1614 33.2111 38.4341
38.7924
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.0138 11.3041 12.9384 13.7119 14.5662 14.8881 29.9536 33.4465
34.2670
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.0404 11.3661 12.4804 13.8999 14.6521 20.4137 23.8800 27.7788
30.1429
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
10.6940 11.8161 12.2431 13.4380 14.3024 16.5378 25.7641 31.6195
34.9275
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.3601 10.8355 13.8885 14.3644 14.7570 17.9868 26.7277 28.0811
31.8606
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.6583 12.6903 12.6903 13.2183 14.4200 14.4200 24.6748 38.8452
41.6264
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.0757 11.7367 12.4051 13.4403 14.3578 19.0764 22.8045 29.0405
36.4042
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
6.4364 13.2116 13.5315 13.5315 14.5913 14.5913 37.3665 41.0787
43.5295
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
9.3441 12.7277 13.4194 13.7986 14.5378 15.5713 29.1564 34.7856
41.8195
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
10.8026 12.9459 13.6008 13.6527 15.5249 17.0816 22.5346 35.7966
38.3366
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
8.0203 12.7149 13.6860 13.8687 14.4269 14.9404 33.4085 38.5933
38.8734
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
10.2529 11.9895 13.5740 14.5147 15.3865 15.5736 30.1593 33.6290
34.4024
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
11.5593 11.9928 13.1363 14.6385 15.5435 20.7580 24.1571 28.0298
30.3200
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
11.0651 12.4041 12.9293 14.1815 15.1346 17.1408 26.0486 31.8050
35.0927
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
10.8293 11.4957 14.5941 15.1562 15.6354 18.3038 27.0260 28.2535
31.9595
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
9.9862 13.4283 13.4283 13.5643 15.2537 15.2537 25.0151 38.8318
41.7803
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
11.6416 12.2608 13.0594 14.1780 15.2198 19.4773 23.1585 29.2607
36.5524
the Fermi energy is 15.3088 ev
! total energy = -85.72339901 Ry
Harris-Foulkes estimate = -85.72339901 Ry
estimated scf accuracy < 6.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.30223721 Ry
hartree contribution = 14.33673853 Ry
xc contribution = -29.60837116 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00004076 Ry
total magnetization = 0.73 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
convergence has been achieved in 12 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -14.96
-0.00010170 0.00000000 0.00000000 -14.96 0.00 0.00
0.00000000 -0.00010170 -0.00000000 0.00 -14.96 -0.00
0.00000000 -0.00000000 -0.00010170 0.00 -0.00 -14.96
Writing output data file pwscf.save
init_run : 0.75s CPU 0.77s WALL ( 1 calls)
electrons : 1.76s CPU 1.80s WALL ( 1 calls)
stress : 0.22s CPU 0.22s 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 : 0.75s CPU 0.78s WALL ( 12 calls)
sum_band : 0.56s CPU 0.58s WALL ( 12 calls)
v_of_rho : 0.12s CPU 0.15s WALL ( 13 calls)
newd : 0.27s CPU 0.29s WALL ( 13 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 520 calls)
cegterg : 0.72s CPU 0.72s WALL ( 240 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 240 calls)
addusdens : 0.38s CPU 0.38s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.51s CPU 0.52s WALL ( 675 calls)
s_psi : 0.02s CPU 0.03s WALL ( 675 calls)
g_psi : 0.01s CPU 0.00s WALL ( 415 calls)
cdiaghg : 0.10s CPU 0.10s WALL ( 655 calls)
Called by h_psi:
h_psi:pot : 0.50s CPU 0.52s WALL ( 675 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 675 calls)
vloc_psi : 0.44s CPU 0.46s WALL ( 675 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 675 calls)
General routines
calbec : 0.03s CPU 0.04s WALL ( 935 calls)
fft : 0.09s CPU 0.10s WALL ( 216 calls)
ffts : 0.00s CPU 0.00s WALL ( 50 calls)
fftw : 0.42s CPU 0.45s WALL ( 12160 calls)
interpolate : 0.05s CPU 0.03s WALL ( 50 calls)
PWSCF : 2.92s CPU 2.99s WALL
This run was terminated on: 10:10:50 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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