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Program PWSCF v.6.5 starts on 22Apr2020 at 18:38:48
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 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
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) = 3
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 813 409 133 11627 4145 731
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
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:
../../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:
../../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:
../../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 > 60.64 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:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
U( 2) = 3.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62354 8.41165
spin 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors:
0.166 0.834 0.000 0.000 0.000
0.000 0.000 0.333 0.129 0.538
0.000 0.000 0.333 0.208 0.459
0.834 0.166 0.000 0.000 0.000
0.000 0.000 0.333 0.663 0.003
occupations:
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:
0.057 0.943 0.000 0.000 0.000
0.000 0.000 0.333 0.177 0.489
0.000 0.000 0.333 0.156 0.510
0.943 0.057 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.000
occupations:
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
atomic mag. moment = 1.16457
atom 2 Tr[ns(na)] (up, down, total) = 3.62359 4.78810 8.41168
spin 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors:
0.003 0.997 0.000 0.000 0.000
0.000 0.000 0.333 0.068 0.599
0.000 0.000 0.333 0.292 0.375
0.997 0.003 0.000 0.000 0.000
0.000 0.000 0.333 0.640 0.026
occupations:
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:
0.249 0.751 0.000 0.000 0.000
0.000 0.000 0.333 0.137 0.529
0.000 0.000 0.333 0.198 0.469
0.751 0.249 0.000 0.000 0.000
0.000 0.000 0.333 0.665 0.002
occupations:
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
atomic mag. moment = -1.16451
N of occupied +U levels = 16.823327
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs from file
total cpu time spent up to now is 1.7 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
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
U( 2) = 3.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62353 8.41164
spin 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors:
0.126 0.874 0.000 0.000 0.000
0.000 0.000 0.333 0.117 0.550
0.000 0.000 0.333 0.222 0.445
0.874 0.126 0.000 0.000 0.000
0.000 0.000 0.333 0.661 0.006
occupations:
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:
0.062 0.937 0.000 0.000 0.000
0.000 0.000 0.333 0.164 0.502
0.000 0.000 0.333 0.169 0.498
0.937 0.062 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
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
atomic mag. moment = 1.16457
atom 2 Tr[ns(na)] (up, down, total) = 3.62360 4.78810 8.41169
spin 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors:
0.009 0.991 0.000 0.000 0.000
0.000 0.000 0.333 0.141 0.526
0.000 0.000 0.333 0.194 0.472
0.991 0.009 0.000 0.000 0.000
0.000 0.000 0.333 0.665 0.001
occupations:
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:
0.115 0.885 0.000 0.000 0.000
0.000 0.000 0.333 0.109 0.558
0.000 0.000 0.333 0.232 0.435
0.885 0.115 0.000 0.000 0.000
0.000 0.000 0.333 0.659 0.008
occupations:
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
atomic mag. moment = -1.16450
N of occupied +U levels = 16.823332
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.92E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 3.4E-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 = 1.05E-12, avg # of iterations = 2.9
total cpu time spent up to now is 3.3 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 6.2E-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 = 1.05E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 2.0E-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 = 1.4
total cpu time spent up to now is 4.4 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 2.0E-13 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 4.9 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 5.4E-14 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 5.4 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 8.7E-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 5.9 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.1E-14 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 6.3 secs
total energy = -266.72816092 Ry
estimated scf accuracy < 1.1E-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:
atom: 1 charge: 7.7972 magn: 1.3319 constr: 0.0000
atom: 2 charge: 7.7963 magn: -1.3319 constr: 0.0000
atom: 3 charge: 5.6253 magn: -0.0000 constr: 0.0000
atom: 4 charge: 5.6253 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
U( 2) = 3.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.78811 3.62354 8.41164
spin 1
eigenvalues:
0.946 0.946 0.965 0.966 0.966
eigenvectors:
0.240 0.759 0.000 0.000 0.000
0.000 0.000 0.333 0.178 0.488
0.000 0.000 0.333 0.155 0.511
0.759 0.240 0.000 0.000 0.000
0.000 0.000 0.333 0.666 0.000
occupations:
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:
0.068 0.932 0.000 0.000 0.000
0.000 0.000 0.333 0.117 0.550
0.000 0.000 0.333 0.222 0.444
0.932 0.068 0.000 0.000 0.000
0.000 0.000 0.333 0.661 0.006
occupations:
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
atomic mag. moment = 1.16457
atom 2 Tr[ns(na)] (up, down, total) = 3.62359 4.78810 8.41168
spin 1
eigenvalues:
0.369 0.369 0.961 0.962 0.962
eigenvectors:
0.010 0.990 0.000 0.000 0.000
0.000 0.000 0.333 0.135 0.532
0.000 0.000 0.333 0.201 0.466
0.990 0.010 0.000 0.000 0.000
0.000 0.000 0.333 0.664 0.002
occupations:
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:
0.073 0.927 0.000 0.000 0.000
0.000 0.000 0.333 0.122 0.545
0.000 0.000 0.333 0.216 0.451
0.927 0.073 0.000 0.000 0.000
0.000 0.000 0.333 0.662 0.004
occupations:
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
atomic mag. moment = -1.16451
N of occupied +U levels = 16.823327
--- exit write_ns ---
------ 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 < 3.2E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -29.27195691 Ry
hartree contribution = 53.64292023 Ry
xc contribution = -99.82187057 Ry
ewald contribution = -191.44903257 Ry
Hubbard energy = 0.17177890 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 = 0.00221902 0.00221902 0.00221902
atom 4 type 3 force = -0.00221902 -0.00221902 -0.00221902
Total force = 0.005435 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 output data file ./NiO.save/
init_run : 0.79s CPU 0.81s WALL ( 1 calls)
electrons : 5.11s CPU 5.13s WALL ( 1 calls)
forces : 0.19s CPU 0.19s WALL ( 1 calls)
stress : 0.62s CPU 0.62s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
hinit0 : 0.64s CPU 0.64s WALL ( 1 calls)
Called by electrons:
c_bands : 2.58s CPU 2.58s WALL ( 10 calls)
sum_band : 1.39s CPU 1.41s WALL ( 10 calls)
v_of_rho : 0.84s CPU 0.83s WALL ( 10 calls)
newd : 0.36s CPU 0.36s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.05s WALL ( 200 calls)
cegterg : 2.38s CPU 2.44s WALL ( 80 calls)
Called by *egterg:
cdiaghg : 0.07s CPU 0.08s WALL ( 178 calls)
h_psi : 2.23s CPU 2.26s WALL ( 194 calls)
s_psi : 0.02s CPU 0.03s WALL ( 218 calls)
g_psi : 0.01s CPU 0.01s WALL ( 114 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 194 calls)
vloc_psi : 2.18s CPU 2.19s WALL ( 194 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 194 calls)
vhpsi : 0.00s CPU 0.01s WALL ( 194 calls)
General routines
calbec : 0.06s CPU 0.09s WALL ( 1852 calls)
fft : 0.24s CPU 0.22s WALL ( 290 calls)
ffts : 0.01s CPU 0.01s WALL ( 40 calls)
fftw : 2.34s CPU 2.38s WALL ( 8496 calls)
interpolate : 0.02s CPU 0.02s WALL ( 20 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 10 calls)
new_ns : 0.01s CPU 0.01s WALL ( 10 calls)
vhpsi : 0.00s CPU 0.01s WALL ( 194 calls)
force_hub : 0.02s CPU 0.02s WALL ( 1 calls)
stres_hub : 0.16s CPU 0.15s WALL ( 1 calls)
PWSCF : 7.61s CPU 7.67s WALL
This run was terminated on: 18:38:56 22Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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