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Program PWSCF v.6.8 starts on 18Oct2021 at 13:41:39
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 1 processors
MPI processes distributed on 1 nodes
44887 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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) = 4
file V.pbesol-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3001 1005 293 124487 23871 3791
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 7.2612 a.u.
unit-cell volume = 382.8470 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 41.00
number of Kohn-Sham states= 25
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 720.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 local-TF mixing
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 7.261200 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Sr read from file:
.././Sr.pbesol-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 33fa904b62c614eb76d94147d8d15eb4
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Using radial grid of 1221 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
PseudoPot. # 2 for V read from file:
.././V.pbesol-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: a165da06c4d23554ec421f648b12b8ca
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1181 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
PseudoPot. # 3 for O read from file:
.././O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Sr 10.00 87.62000 Sr( 1.00)
V 13.00 50.94150 V ( 1.00)
O 6.00 15.99940 O ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 V tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 )
4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0960000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0960000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1920000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.3840000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.1920000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.1280000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.3840000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.3840000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1280000
Dense grid: 124487 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 480.21 MB
Check: negative core charge= -0.000013
Initial potential from superposition of free atoms
starting charge 40.99208, renormalised to 41.00000
Starting wfcs are 30 randomized atomic wfcs
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -316.40484166 Ry
estimated scf accuracy < 1.71780238 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.19E-03, avg # of iterations = 2.0
negative rho (up, down): 3.248E-05 0.000E+00
total cpu time spent up to now is 7.1 secs
total energy = -316.75712549 Ry
estimated scf accuracy < 0.17598407 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.29E-04, avg # of iterations = 2.2
negative rho (up, down): 6.830E-05 0.000E+00
total cpu time spent up to now is 9.2 secs
total energy = -316.78411988 Ry
estimated scf accuracy < 0.01931403 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.71E-05, avg # of iterations = 4.6
negative rho (up, down): 5.989E-05 0.000E+00
total cpu time spent up to now is 11.3 secs
total energy = -316.78840472 Ry
estimated scf accuracy < 0.00386321 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.42E-06, avg # of iterations = 2.6
negative rho (up, down): 4.945E-05 0.000E+00
total cpu time spent up to now is 13.3 secs
total energy = -316.78869577 Ry
estimated scf accuracy < 0.00046491 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-06, avg # of iterations = 5.1
negative rho (up, down): 4.457E-05 0.000E+00
total cpu time spent up to now is 15.5 secs
total energy = -316.78876177 Ry
estimated scf accuracy < 0.00022414 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.47E-07, avg # of iterations = 2.4
negative rho (up, down): 4.454E-05 0.000E+00
total cpu time spent up to now is 17.5 secs
total energy = -316.78880792 Ry
estimated scf accuracy < 0.00004028 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.82E-08, avg # of iterations = 2.0
negative rho (up, down): 4.556E-05 0.000E+00
total cpu time spent up to now is 19.5 secs
total energy = -316.78881212 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.38E-09, avg # of iterations = 4.2
negative rho (up, down): 4.584E-05 0.000E+00
total cpu time spent up to now is 21.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev):
-53.1764 -27.1138 -27.1138 -27.1138 -21.9463 -7.2649 -6.0541 -6.0541
-3.9850 -3.9850 -3.9850 7.2177 7.2177 7.2177 9.1646 9.1646
9.1646 10.0251 10.0251 10.0251 11.4476 11.4476 11.4476 13.7184
13.7184
k = 0.0000 0.0000 0.2000 ( 2998 PWs) bands (ev):
-53.1762 -27.1266 -27.1133 -27.1133 -21.9347 -7.2866 -6.0835 -6.0380
-3.9628 -3.9628 -3.7348 6.6873 7.1953 7.1953 8.6137 8.6137
8.8246 8.9925 9.7891 9.7891 11.4902 12.2935 12.2935 13.7265
14.7685
k = 0.0000 0.0000 0.4000 ( 2982 PWs) bands (ev):
-53.1758 -27.1469 -27.1123 -27.1123 -21.9160 -7.4176 -6.0116 -5.9384
-3.9263 -3.9263 -3.4071 5.8313 7.1798 7.1798 7.9420 7.9420
7.9517 8.3581 9.6000 9.6000 11.5618 13.2694 13.2694 13.7348
15.8752
k = 0.0000 0.2000 0.2000 ( 3017 PWs) bands (ev):
-53.1759 -27.1263 -27.1257 -27.1128 -21.9244 -7.2178 -6.1688 -6.0149
-3.9395 -3.8352 -3.6848 6.4419 6.8884 7.1866 7.6439 8.2801
8.8016 9.0955 9.3622 9.5200 12.2337 12.3740 12.5819 14.2314
15.3923
k = 0.0000 0.2000 0.4000 ( 2992 PWs) bands (ev):
-53.1755 -27.1460 -27.1246 -27.1117 -21.9075 -7.2142 -6.1179 -5.9852
-3.9011 -3.7949 -3.4920 5.7808 6.5428 6.8596 7.1994 7.7391
8.3757 8.9908 9.0422 9.4632 12.3263 13.2633 13.2992 14.3627
16.4646
k = 0.0000 0.4000 0.4000 ( 3022 PWs) bands (ev):
-53.1751 -27.1447 -27.1445 -27.1109 -21.8937 -6.7946 -6.3210 -6.0945
-3.8599 -3.6209 -3.5859 5.5498 5.7478 6.0404 7.2517 7.4126
8.4734 8.6506 8.8127 10.1562 13.2342 13.2761 13.5999 14.6932
17.5735
k = 0.2000 0.2000 0.2000 ( 3028 PWs) bands (ev):
-53.1757 -27.1257 -27.1251 -27.1251 -21.9148 -7.1090 -6.1021 -6.1021
-3.9068 -3.9068 -3.5879 6.2095 6.8948 6.8948 7.6209 7.6209
7.9432 9.3862 9.3862 9.5612 12.5653 12.6751 12.6751 15.3868
15.3868
k = 0.2000 0.2000 0.4000 ( 2998 PWs) bands (ev):
-53.1753 -27.1451 -27.1241 -27.1239 -21.8991 -7.0140 -6.1214 -5.9827
-4.0351 -3.7433 -3.5659 5.7434 6.4146 6.8333 6.9184 7.0652
7.8987 9.2664 9.3092 9.5785 12.7189 13.3347 13.3647 15.3609
16.6694
k = 0.2000 0.4000 0.4000 ( 3005 PWs) bands (ev):
-53.1749 -27.1439 -27.1437 -27.1230 -21.8855 -6.6007 -6.1936 -6.0075
-4.0520 -3.8222 -3.6903 5.5715 6.0006 6.0486 6.8348 6.9830
7.3368 9.3681 9.4538 10.1792 13.4080 13.4427 13.6765 15.9148
17.5621
k = 0.4000 0.4000 0.4000 ( 3034 PWs) bands (ev):
-53.1745 -27.1428 -27.1427 -27.1427 -21.8721 -6.2029 -5.9317 -5.9317
-4.2010 -4.2010 -4.0006 5.4325 6.0634 6.0634 6.3765 6.5879
6.5879 10.1090 10.1090 10.2754 13.7937 13.8154 13.8154 17.4840
17.4841
the Fermi energy is 12.4135 ev
! total energy = -316.78881275 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = -0.00107359 Ry
internal energy E=F+TS = -316.78773916 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -94.38442206 Ry
hartree contribution = 70.66778063 Ry
xc contribution = -64.65248608 Ry
ewald contribution = -228.41861164 Ry
convergence has been achieved in 9 iterations
negative rho (up, down): 4.584E-05 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 4.584E-05 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -46.15
-0.00031371 0.00000000 0.00000000 -46.15 0.00 0.00
0.00000000 -0.00031371 0.00000000 0.00 -46.15 0.00
0.00000000 0.00000000 -0.00031371 0.00 0.00 -46.15
Writing all to output data dir ../tempdir/srvo3.save/
init_run : 2.29s CPU 2.74s WALL ( 1 calls)
electrons : 12.55s CPU 18.59s WALL ( 1 calls)
forces : 1.41s CPU 1.74s WALL ( 1 calls)
stress : 4.07s CPU 5.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.22s CPU 0.23s WALL ( 1 calls)
potinit : 0.17s CPU 0.20s WALL ( 1 calls)
hinit0 : 1.52s CPU 1.54s WALL ( 1 calls)
Called by electrons:
c_bands : 3.30s CPU 3.36s WALL ( 9 calls)
sum_band : 4.68s CPU 7.69s WALL ( 9 calls)
v_of_rho : 1.25s CPU 1.29s WALL ( 10 calls)
newd : 3.52s CPU 6.83s WALL ( 10 calls)
mix_rho : 0.17s CPU 0.18s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.29s CPU 0.29s WALL ( 210 calls)
cegterg : 2.95s CPU 2.99s WALL ( 90 calls)
Called by *egterg:
cdiaghg : 0.16s CPU 0.16s WALL ( 361 calls)
h_psi : 2.18s CPU 2.21s WALL ( 371 calls)
s_psi : 0.16s CPU 0.16s WALL ( 371 calls)
g_psi : 0.02s CPU 0.02s WALL ( 271 calls)
Called by h_psi:
h_psi:calbec : 0.14s CPU 0.14s WALL ( 371 calls)
vloc_psi : 1.86s CPU 1.89s WALL ( 371 calls)
add_vuspsi : 0.15s CPU 0.15s WALL ( 371 calls)
General routines
calbec : 0.22s CPU 0.22s WALL ( 511 calls)
fft : 0.21s CPU 0.22s WALL ( 153 calls)
ffts : 0.03s CPU 0.03s WALL ( 201 calls)
fftw : 1.76s CPU 1.78s WALL ( 13722 calls)
interpolate : 0.02s CPU 0.02s WALL ( 10 calls)
Parallel routines
PWSCF : 20.60s CPU 29.03s WALL
This run was terminated on: 13:42: 8 18Oct2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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