mirror of https://gitlab.com/QEF/q-e.git
208 lines
8.2 KiB
Plaintext
208 lines
8.2 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:54
|
|
|
|
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 spinorbit-1.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
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 475 223 85 6855 2229 459
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.4200 a.u.
|
|
unit-cell volume = 102.1296 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 16
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 250.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Non magnetic calculation with spin-orbit
|
|
|
|
|
|
celldm(1)= 7.420000 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 Pt read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
|
|
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1277 points, 6 beta functions with:
|
|
l(1) = 2
|
|
l(2) = 2
|
|
l(3) = 2
|
|
l(4) = 2
|
|
l(5) = 1
|
|
l(6) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Pt 10.00 79.90000 Pt( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8 (tetrahedron method)
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
|
|
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
|
|
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000
|
|
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
|
|
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750
|
|
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500
|
|
|
|
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
|
|
|
|
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 45.12 MB
|
|
|
|
Check: negative/imaginary core charge= -0.000004 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
|
|
|
|
Starting wfc are 12 randomized atomic wfcs + 4 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-08, avg # of iterations = 14.5
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
|
|
|
|
7.2728 7.2728 13.2972 13.2972 13.2972 13.2972 14.2908 14.2908
|
|
16.1185 16.1185 16.1185 16.1185 34.8404 34.8404 38.3611 38.3611
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev):
|
|
|
|
9.3081 9.3081 13.2365 13.2365 13.4824 13.4824 14.6832 14.6832
|
|
15.9663 15.9663 16.5594 16.5594 31.1289 31.1289 35.9733 35.9733
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 272 PWs) bands (ev):
|
|
|
|
10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034
|
|
17.2990 17.2990 17.9629 17.9629 23.3574 23.3574 33.8780 33.8780
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 290 PWs) bands (ev):
|
|
|
|
10.0109 10.0109 12.0836 12.0836 14.0946 14.0946 15.5834 15.5834
|
|
15.6557 15.6557 16.9101 16.9101 33.7855 33.7855 35.8288 35.8288
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 283 PWs) bands (ev):
|
|
|
|
11.2318 11.2318 12.3531 12.3531 13.8685 13.8685 15.4952 15.4952
|
|
17.7576 17.7576 20.5934 20.5934 24.9747 24.9747 31.5983 31.5983
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 283 PWs) bands (ev):
|
|
|
|
11.6296 11.6296 12.7413 12.7413 13.2274 13.2274 15.0123 15.0123
|
|
16.0285 16.0285 19.4786 19.4786 28.3128 28.3128 30.4317 30.4317
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 286 PWs) bands (ev):
|
|
|
|
10.4414 10.4414 10.8730 10.8730 17.3736 17.3736 17.6769 17.6769
|
|
18.6587 18.6587 19.1028 19.1028 26.2686 26.2686 28.7375 28.7375
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 280 PWs) bands (ev):
|
|
|
|
11.8136 11.8136 12.7585 12.7585 13.0246 13.0246 15.7118 15.7118
|
|
18.0854 18.0854 24.7132 24.7132 25.1084 25.1084 26.4868 26.4868
|
|
|
|
the Fermi energy is 17.8036 ev
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.98s CPU 1.00s WALL ( 1 calls)
|
|
electrons : 1.16s CPU 1.17s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.16s CPU 1.17s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
newd : 0.04s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
cegterg : 1.06s CPU 1.06s WALL ( 8 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.73s CPU 0.75s WALL ( 132 calls)
|
|
s_psi : 0.05s CPU 0.04s WALL ( 132 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 116 calls)
|
|
cdiaghg : 0.11s CPU 0.12s WALL ( 124 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.73s CPU 0.74s WALL ( 132 calls)
|
|
h_psi:calbec : 0.06s CPU 0.04s WALL ( 132 calls)
|
|
vloc_psi : 0.66s CPU 0.67s WALL ( 132 calls)
|
|
add_vuspsi : 0.01s CPU 0.04s WALL ( 132 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.04s WALL ( 132 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 16 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 0.57s CPU 0.58s WALL ( 4556 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
|
|
|
|
PWSCF : 2.43s CPU 2.54s WALL
|
|
|
|
|
|
This run was terminated on: 10:15:57 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|