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Program PWSCF v.6.8 starts on 5Nov2021 at 21:40:38
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
3190 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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 203 102 33 2906 1036 182
Max 204 103 34 2909 1037 183
Sum 813 409 133 11627 4145 731
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 a.u.
unit-cell volume = 244.6519 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00 (up: 16.00, down: 16.00)
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 7.880000 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 0.500000 0.500000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 0.500000 0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.500000 -0.500000 -0.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( -0.500000 -0.500000 1.500000 )
PseudoPot. # 1 for Ni read from file:
/group2/jmlim/program/qe-dev/test-suite/..//pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 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 Ni read from file:
/group2/jmlim/program/qe-dev/test-suite/..//pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 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:
/group2/jmlim/program/qe-dev/test-suite/..//pseudo/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
Ni1 10.00 58.69300 Ni( 1.00)
Ni2 10.00 58.69300 Ni( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.000
Ni2 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni1 2 3.0000 0.0000 0.0000 0.0000
Ni2 2 3.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k( 3) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
Dense grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 4145 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 17.89 MB
Estimated total dynamical RAM > 71.55 MB
Check: negative core charge= -0.000983
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 3
The initial density is read from file :
./NiO.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
Hubbard parameters (eV):
U( 1) = 3.0000
U( 2) = 3.0000
================= HUBBARD OCCUPATIONS ================
--------------------- ATOM 1 ----------------------
Tr[ns] (up, down, total) = 4.78811 3.62354 8.41164
Atomic magnetic moment = 1.16457
SPIN 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
-0.273 -0.962 0.000 -0.015 -0.002
0.009 -0.009 -0.577 0.492 -0.651
-0.012 -0.003 -0.577 0.318 0.752
0.962 -0.273 -0.000 -0.002 0.015
-0.003 -0.012 0.577 0.810 0.101
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
SPIN 2
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.382 0.924 0.000 -0.010 -0.003
0.005 0.006 0.577 0.588 -0.566
-0.008 0.001 0.577 0.196 0.793
0.924 0.382 0.000 -0.003 0.010
-0.003 0.007 -0.577 0.784 0.227
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
--------------------- ATOM 2 ----------------------
Tr[ns] (up, down, total) = 3.62359 4.78810 8.41169
Atomic magnetic moment = -1.16450
SPIN 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.505 0.863 0.000 -0.010 -0.002
0.004 0.007 0.577 0.512 -0.636
-0.008 -0.000 0.577 0.295 0.761
0.863 0.505 0.000 -0.002 0.010
-0.004 0.007 -0.577 0.807 0.126
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
SPIN 2
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
0.281 0.960 0.000 -0.015 -0.005
-0.009 0.009 -0.577 0.601 -0.553
0.012 0.003 -0.577 0.178 0.797
-0.960 0.281 -0.000 -0.005 0.015
0.004 0.012 0.577 0.779 0.244
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
Number of occupied Hubbard levels = 16.8233
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs from file
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 1.0
Hubbard parameters (eV):
U( 1) = 3.0000
U( 2) = 3.0000
================= HUBBARD OCCUPATIONS ================
--------------------- ATOM 1 ----------------------
Tr[ns] (up, down, total) = 4.78811 3.62354 8.41165
Atomic magnetic moment = 1.16457
SPIN 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
0.274 0.962 -0.000 0.014 -0.005
-0.009 0.009 0.577 -0.625 -0.525
0.012 0.003 0.577 -0.142 0.804
-0.962 0.274 0.000 0.005 0.014
0.003 0.012 -0.577 -0.767 0.279
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
SPIN 2
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.249 -0.968 -0.000 -0.010 -0.003
0.006 -0.006 -0.577 0.588 -0.567
-0.008 -0.002 -0.577 0.197 0.792
0.968 -0.249 -0.000 -0.003 0.010
-0.002 -0.008 0.577 0.785 0.226
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
--------------------- ATOM 2 ----------------------
Tr[ns] (up, down, total) = 3.62358 4.78809 8.41168
Atomic magnetic moment = -1.16451
SPIN 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.325 0.946 0.000 -0.010 -0.003
0.005 0.006 0.577 0.595 -0.560
-0.008 0.002 0.577 0.187 0.795
0.946 0.325 0.000 -0.003 0.010
-0.003 0.008 -0.577 0.782 0.235
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
SPIN 2
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
-0.336 -0.942 0.000 -0.015 -0.003
0.008 -0.010 -0.577 0.556 -0.598
-0.012 -0.002 -0.577 0.240 0.780
0.942 -0.336 -0.000 -0.003 0.015
-0.004 -0.012 0.577 0.796 0.183
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
Number of occupied Hubbard levels = 16.8233
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.68E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.2E-10 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.77E-13, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.8E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.77E-13, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.4E-11 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.6
total cpu time spent up to now is 1.7 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 4.7E-12 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 2.7E-13 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 2.7E-14 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 4.3E-15 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.3E-15 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.206) charge= 7.7972 magn= 1.3319
atom 2 (R=0.206) charge= 7.7963 magn= -1.3319
atom 3 (R=0.206) charge= 5.6253 magn= -0.0000
atom 4 (R=0.206) charge= 5.6253 magn= -0.0000
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
Hubbard parameters (eV):
U( 1) = 3.0000
U( 2) = 3.0000
================= HUBBARD OCCUPATIONS ================
--------------------- ATOM 1 ----------------------
Tr[ns] (up, down, total) = 4.78811 3.62354 8.41164
Atomic magnetic moment = 1.16457
SPIN 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
0.308 0.951 0.000 -0.015 -0.004
-0.008 0.009 -0.577 0.590 -0.564
0.012 0.003 -0.577 0.193 0.793
-0.951 0.308 -0.000 -0.004 0.015
0.004 0.012 0.577 0.784 0.229
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
SPIN 2
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.283 0.959 0.000 -0.010 -0.003
0.006 0.006 0.577 0.594 -0.560
-0.008 0.002 0.577 0.189 0.794
0.959 0.283 0.000 -0.003 0.010
-0.002 0.008 -0.577 0.782 0.234
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
--------------------- ATOM 2 ----------------------
Tr[ns] (up, down, total) = 3.62359 4.78810 8.41168
Atomic magnetic moment = -1.16451
SPIN 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors (columns):
-0.388 -0.922 0.000 -0.010 -0.002
0.005 -0.006 0.577 0.564 -0.591
-0.008 -0.001 0.577 0.230 0.784
0.922 -0.388 0.000 -0.002 0.010
-0.003 -0.007 -0.577 0.793 0.193
occupation matrix ns (before diag.):
0.369 -0.002 -0.002 0.000 -0.005
-0.002 0.962 -0.000 -0.004 0.000
-0.002 -0.000 0.962 0.004 0.000
0.000 -0.004 0.004 0.369 -0.000
-0.005 0.000 0.000 -0.000 0.962
SPIN 2
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors (columns):
0.283 0.959 0.000 -0.015 -0.004
-0.009 0.009 -0.577 0.594 -0.560
0.012 0.003 -0.577 0.188 0.795
-0.959 0.283 -0.000 -0.004 0.015
0.004 0.012 0.577 0.782 0.235
occupation matrix ns (before diag.):
0.946 -0.000 -0.000 0.000 -0.000
-0.000 0.966 -0.000 -0.000 0.000
-0.000 -0.000 0.966 0.000 0.000
0.000 -0.000 0.000 0.946 -0.000
-0.000 0.000 0.000 -0.000 0.966
Number of occupied Hubbard levels = 16.8233
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
-8.8686 -7.5170 3.1909 5.6023 5.6023 8.0280 8.0280 8.1322
8.9984 9.0079 9.0079 9.0629 9.0629 9.8587 9.8587 10.0152
13.2877 13.3778 13.3778 17.3781
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
-7.6226 -7.4472 4.3104 4.4858 5.3644 5.9225 6.1300 7.0905
8.0772 8.7954 9.1735 9.2832 10.0124 10.2405 10.3889 10.6791
12.8924 12.8953 19.4377 19.5882
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
-7.5432 -7.5173 3.1947 4.9299 5.6270 5.6712 7.1285 7.6524
7.6579 8.7135 8.9259 9.4525 9.6570 10.1589 10.1750 10.3487
13.4294 13.5012 17.3767 18.0055
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
-8.2569 -8.2509 5.2055 5.3805 5.9936 5.9936 7.3773 7.3773
8.1749 8.1749 8.9617 9.4021 9.4021 9.7360 10.9060 10.9060
12.8433 12.8433 16.0820 16.2092
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
-8.8686 -7.5170 3.1910 5.6023 5.6023 8.0280 8.0280 8.1324
8.9984 9.0078 9.0078 9.0630 9.0630 9.8588 9.8588 10.0151
13.2878 13.3778 13.3778 17.3779
k = 0.2500 0.2500-0.7500 ( 508 PWs) bands (ev):
-7.6226 -7.4471 4.3105 4.4856 5.3642 5.9225 6.1302 7.0905
8.0771 8.7954 9.1736 9.2831 10.0125 10.2406 10.3898 10.6792
12.8924 12.8948 19.4359 19.5902
k = 0.5000-0.5000-0.5000 ( 520 PWs) bands (ev):
-7.5432 -7.5173 3.1947 4.9299 5.6270 5.6709 7.1286 7.6524
7.6578 8.7135 8.9260 9.4525 9.6571 10.1591 10.1751 10.3494
13.4293 13.5007 17.3766 18.0057
k =-0.2500-0.2500-0.2500 ( 536 PWs) bands (ev):
-8.2565 -8.2511 5.2051 5.3811 5.9936 5.9936 7.3773 7.3773
8.1750 8.1750 8.9614 9.4022 9.4022 9.7363 10.9060 10.9060
12.8433 12.8433 16.0848 16.2062
highest occupied, lowest unoccupied level (ev): 10.9060 12.8433
! total energy = -266.72816092 Ry
estimated scf accuracy < 3.7E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -29.27195684 Ry
hartree contribution = 53.64292017 Ry
xc contribution = -99.82187057 Ry
ewald contribution = -191.44903257 Ry
Hubbard energy = 0.17177889 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.94 Bohr mag/cell
convergence has been achieved in 9 iterations
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 = 0.00221904 0.00221904 0.00221904
atom 4 type 3 force = -0.00221904 -0.00221904 -0.00221904
Total force = 0.005436 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -1580.05
-0.01074099 -0.00025855 -0.00025855 -1580.05 -38.03 -38.03
-0.00025855 -0.01074099 -0.00025855 -38.03 -1580.05 -38.03
-0.00025855 -0.00025855 -0.01074099 -38.03 -38.03 -1580.05
Writing all to output data dir ./NiO.save/
init_run : 0.37s CPU 0.39s WALL ( 1 calls)
electrons : 1.98s CPU 2.01s WALL ( 1 calls)
forces : 0.11s CPU 0.11s WALL ( 1 calls)
stress : 0.30s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.26s CPU 0.27s WALL ( 1 calls)
Called by electrons:
c_bands : 1.03s CPU 1.05s WALL ( 10 calls)
sum_band : 0.47s CPU 0.48s WALL ( 10 calls)
v_of_rho : 0.34s CPU 0.34s WALL ( 10 calls)
newd : 0.16s CPU 0.16s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 200 calls)
init_us_2:cp : 0.02s CPU 0.02s WALL ( 200 calls)
cegterg : 0.97s CPU 1.00s WALL ( 80 calls)
Called by *egterg:
cdiaghg : 0.33s CPU 0.33s WALL ( 181 calls)
h_psi : 0.54s CPU 0.56s WALL ( 197 calls)
s_psi : 0.01s CPU 0.02s WALL ( 221 calls)
g_psi : 0.00s CPU 0.00s WALL ( 117 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 197 calls)
vloc_psi : 0.49s CPU 0.50s WALL ( 197 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 197 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 197 calls)
General routines
calbec : 0.11s CPU 0.11s WALL ( 2242 calls)
fft : 0.11s CPU 0.12s WALL ( 290 calls)
ffts : 0.01s CPU 0.00s WALL ( 40 calls)
fftw : 0.52s CPU 0.54s WALL ( 8480 calls)
interpolate : 0.01s CPU 0.01s WALL ( 20 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 10 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 197 calls)
force_hub : 0.02s CPU 0.02s WALL ( 1 calls)
stres_hub : 0.07s CPU 0.07s WALL ( 1 calls)
PWSCF : 3.04s CPU 3.12s WALL
This run was terminated on: 21:40:41 5Nov2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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