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Program PWSCF v.6.5 starts on 2Jun2020 at 7:56:36
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.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 PZ NOGX NOGC
( 1 1 0 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/q-e-mio/test-suite/..//pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
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
Check: negative core charge= -0.000004
Initial potential from superposition of free atoms
starting charge 9.99989, 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 = 6.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-05, avg # of iterations = 4.2
total cpu time spent up to now is 0.8 secs
total energy = -69.48939163 Ry
estimated scf accuracy < 0.00668769 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.69E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -69.49116672 Ry
estimated scf accuracy < 0.00167027 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-05, avg # of iterations = 1.8
total cpu time spent up to now is 1.1 secs
total energy = -69.49152675 Ry
estimated scf accuracy < 0.00001884 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-07, avg # of iterations = 2.8
total cpu time spent up to now is 1.2 secs
total energy = -69.49152945 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
7.8772 7.8772 13.2292 13.2292 13.4264 13.4264 14.4376 14.4376
15.9224 15.9224 16.1362 16.1362 35.3889 35.3889 36.0586 36.0586
39.4166 39.4166
k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
10.2485 10.2485 12.9954 12.9954 13.5532 13.5532 14.7279 14.7279
15.8285 15.8285 17.6679 17.6679 29.6954 29.6954 34.5991 34.5991
37.2964 37.2964
k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
10.6354 10.6354 13.0658 13.0658 14.2338 14.2338 15.0192 15.0192
17.6452 17.6452 19.5046 19.5046 23.6874 23.6874 34.1690 34.1690
35.7960 35.7961
k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
9.3017 9.3017 12.6960 12.6960 13.7327 13.7327 14.9243 14.9243
15.6316 15.6316 16.6860 16.6860 33.0450 33.0450 36.5818 36.5819
37.3442 37.3442
k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
10.8908 10.8908 11.8399 11.8399 14.0057 14.0057 15.7860 15.7860
17.0478 17.0478 17.7783 17.7783 29.8172 29.8172 33.2623 33.2623
34.5894 34.5895
k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
11.6205 11.6205 12.1714 12.1714 13.7381 13.7381 15.9944 15.9944
17.6842 17.6842 22.8386 22.8386 24.6335 24.6335 28.6991 28.6991
31.3279 31.3279
k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
11.4017 11.4017 12.7865 12.7865 13.1476 13.1476 15.2398 15.2398
16.8797 16.8797 19.5402 19.5402 26.7746 26.7746 31.9766 31.9766
34.7572 34.7572
k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
10.7843 10.7843 11.2349 11.2349 15.8006 15.8006 16.9108 16.9108
17.9869 17.9869 20.3557 20.3557 26.3674 26.3674 29.2335 29.2335
31.0472 31.0472
k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
10.1224 10.1224 13.2696 13.2696 14.3339 14.3339 14.8704 14.8704
16.8997 16.8997 17.4674 17.4674 26.2483 26.2483 34.5190 34.5190
38.0606 38.0607
k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
11.5839 11.5839 12.6789 12.6789 13.7603 13.7603 15.1964 15.1964
17.0718 17.0718 21.4664 21.4664 24.6727 24.6727 29.9116 29.9116
35.7351 35.7351
the Fermi energy is 17.6821 ev
! total energy = -69.49152952 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = -0.00212133 Ry
internal energy E=F+TS = -69.48940819 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 17.06706281 Ry
hartree contribution = 3.77085584 Ry
xc contribution = -28.53673285 Ry
ewald contribution = -61.79059399 Ry
convergence has been achieved in 5 iterations
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -22.21
-0.00015097 0.00000000 0.00000000 -22.21 0.00 0.00
0.00000000 -0.00015097 -0.00000000 0.00 -22.21 -0.00
0.00000000 -0.00000000 -0.00015097 0.00 -0.00 -22.21
Writing output data file ./pwscf.save/
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 0.85s CPU 0.89s WALL ( 1 calls)
stress : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s 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 : 0.65s CPU 0.68s WALL ( 6 calls)
sum_band : 0.14s CPU 0.16s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
newd : 0.06s CPU 0.06s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 140 calls)
cegterg : 0.63s CPU 0.66s WALL ( 60 calls)
Called by *egterg:
cdiaghg : 0.17s CPU 0.18s WALL ( 243 calls)
h_psi : 0.43s CPU 0.44s WALL ( 263 calls)
s_psi : 0.01s CPU 0.01s WALL ( 263 calls)
g_psi : 0.00s CPU 0.00s WALL ( 193 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 263 calls)
vloc_psi : 0.40s CPU 0.42s WALL ( 263 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 263 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 333 calls)
fft : 0.02s CPU 0.03s WALL ( 87 calls)
ffts : 0.00s CPU 0.00s WALL ( 48 calls)
fftw : 0.42s CPU 0.44s WALL ( 14528 calls)
interpolate : 0.00s CPU 0.00s WALL ( 24 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.04s WALL ( 14663 calls)
fft_scatt_yz : 0.13s CPU 0.14s WALL ( 14663 calls)
PWSCF : 1.32s CPU 1.38s WALL
This run was terminated on: 7:56:37 2Jun2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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