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Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:45
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from spinorbit-pbe.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
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
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= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 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/q-e-mio/test-suite/..//pseudo/Pt.rel-pbe-n-rrkjus.UPF
MD5 check sum: f07834d7355a34f183064d7fbd8bb555
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= 10 Methfessel-Paxton 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: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 14.98 MB
Estimated total dynamical RAM > 59.91 MB
Initial potential from superposition of free atoms
starting charge 9.99986, renormalised to 10.00000
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.81E-05, avg # of iterations = 4.7
total cpu time spent up to now is 0.8 secs
total energy = -90.19796305 Ry
estimated scf accuracy < 0.00535069 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -90.19927100 Ry
estimated scf accuracy < 0.00118120 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.1 secs
total energy = -90.19953152 Ry
estimated scf accuracy < 0.00002517 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-07, avg # of iterations = 3.1
total cpu time spent up to now is 1.2 secs
total energy = -90.19953384 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -90.19953391 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 1.9
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
8.2960 8.2960 13.5966 13.5966 13.7927 13.7927 14.7990 14.7990
16.2606 16.2606 16.4742 16.4742 35.7272 35.7272 36.4329 36.4329
39.8426 39.8427
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.6559 10.6559 13.3655 13.3655 13.9147 13.9147 15.0783 15.0783
16.1771 16.1771 18.0111 18.0111 30.1027 30.1027 34.9636 34.9636
37.6877 37.6877
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
11.0214 11.0214 13.4239 13.4239 14.5864 14.5864 15.3862 15.3862
17.9847 17.9847 19.8642 19.8642 24.1059 24.1059 34.5178 34.5178
36.2256 36.2257
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.7170 9.7170 13.0633 13.0633 14.0943 14.0943 15.2808 15.2808
15.9807 15.9807 17.0227 17.0227 33.4436 33.4436 36.9106 36.9106
37.7517 37.7517
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
11.2767 11.2767 12.2069 12.2069 14.3792 14.3792 16.1370 16.1370
17.3999 17.3999 18.1223 18.1223 30.2533 30.2533 33.6753 33.6753
34.9544 34.9544
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.9825 11.9825 12.5342 12.5342 14.1077 14.1077 16.3369 16.3369
18.0296 18.0296 23.2379 23.2379 25.0568 25.0568 29.1003 29.1003
31.6888 31.6888
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.7866 11.7866 13.1459 13.1459 13.5182 13.5182 15.5898 15.5898
17.2264 17.2264 19.9022 19.9022 27.1949 27.1949 32.3806 32.3806
35.1062 35.1062
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
11.1476 11.1476 11.6008 11.6008 16.1696 16.1696 17.2491 17.2491
18.3267 18.3267 20.7314 20.7314 26.8283 26.8283 29.6252 29.6252
31.4589 31.4589
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.5172 10.5172 13.6300 13.6300 14.6858 14.6858 15.2557 15.2557
17.2438 17.2438 17.8039 17.8039 26.6563 26.6563 34.8524 34.8524
38.5364 38.5364
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.9606 11.9606 13.0363 13.0363 14.1267 14.1267 15.5431 15.5431
17.4176 17.4176 21.8636 21.8636 25.0703 25.0703 30.3034 30.3034
36.1570 36.1570
the Fermi energy is 18.0254 ev
! total energy = -90.19953391 Ry
estimated scf accuracy < 2.2E-10 Ry
smearing contrib. (-TS) = -0.00210439 Ry
internal energy E=F+TS = -90.19742952 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.62738818 Ry
hartree contribution = 3.80841012 Ry
xc contribution = -49.84263383 Ry
ewald contribution = -61.79059399 Ry
convergence has been achieved in 6 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 135.64
0.00092204 0.00000000 -0.00000000 135.64 0.00 -0.00
0.00000000 0.00092204 0.00000000 0.00 135.64 0.00
-0.00000000 0.00000000 0.00092204 -0.00 0.00 135.64
Writing output data file ./pwscf.save/
init_run : 0.11s CPU 0.16s WALL ( 1 calls)
electrons : 0.96s CPU 1.02s WALL ( 1 calls)
stress : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 0.71s CPU 0.76s WALL ( 7 calls)
sum_band : 0.17s CPU 0.18s WALL ( 7 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
newd : 0.07s CPU 0.07s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 160 calls)
cegterg : 0.69s CPU 0.74s WALL ( 70 calls)
Called by *egterg:
cdiaghg : 0.18s CPU 0.20s WALL ( 279 calls)
h_psi : 0.46s CPU 0.50s WALL ( 299 calls)
s_psi : 0.01s CPU 0.01s WALL ( 299 calls)
g_psi : 0.00s CPU 0.00s WALL ( 219 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.02s WALL ( 299 calls)
vloc_psi : 0.44s CPU 0.47s WALL ( 299 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 299 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 379 calls)
fft : 0.02s CPU 0.04s WALL ( 161 calls)
ffts : 0.00s CPU 0.00s WALL ( 56 calls)
fftw : 0.47s CPU 0.50s WALL ( 16340 calls)
interpolate : 0.00s CPU 0.01s WALL ( 28 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.05s WALL ( 16557 calls)
fft_scatt_yz : 0.15s CPU 0.16s WALL ( 16557 calls)
PWSCF : 1.42s CPU 1.53s WALL
This run was terminated on: 7:56:46 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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