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Program PWSCF v.7.0 starts on 7Feb2022 at 16:56:21
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
32171 MiB available memory on the printing compute node when the environment starts
Reading input from lda+U_pseudo.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) = 4
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 306 148 44 8104 2706 446
Max 307 149 45 8107 2709 449
Sum 1225 593 177 32423 10827 1791
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 483.7366 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 44.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= LDA
( 1 1 0 0 0 0 0)
Hubbard projectors: pseudo
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
U(Au-5d) = 4.4000
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
celldm(1)= 7.850000 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 Au read from file:
/scratch/timrov/QE_gitlab/tmp1/q-e/test-suite/..//pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0400000 0.0000000 0.0000000 )
2 Au tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 Au tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Au tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.5000000
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.2500000
k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.5000000
Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10827 G-vectors FFT dimensions: ( 27, 27, 27)
Estimated max dynamical RAM per process > 20.95 MB
Estimated total dynamical RAM > 83.81 MB
Initial potential from superposition of free atoms
starting charge 43.9997, renormalised to 44.0000
STARTING HUBBARD OCCUPATIONS:
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupation matrix ns (before diag.):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupation matrix ns (before diag.):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
------------------------ ATOM 3 ------------------------
Tr[ns( 3)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupation matrix ns (before diag.):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
------------------------ ATOM 4 ------------------------
Tr[ns( 4)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupation matrix ns (before diag.):
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
Number of occupied Hubbard levels = 40.0000
Beta functions used for Hubbard projectors
Starting wfcs are 36 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] = 9.05793
eigenvalues:
0.899 0.899 0.901 0.914 0.916
eigenvectors (columns):
-0.000 -0.000 0.000 -0.866 0.500
-0.348 -0.937 -0.000 0.000 -0.000
-0.000 -0.000 1.000 0.000 -0.000
0.000 0.000 -0.000 -0.500 -0.866
0.937 -0.348 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.914 -0.000 -0.000 -0.001 0.000
-0.000 0.899 -0.000 0.000 0.000
-0.000 -0.000 0.901 0.000 0.000
-0.001 0.000 0.000 0.915 -0.000
0.000 0.000 0.000 -0.000 0.899
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] = 9.05790
eigenvalues:
0.899 0.899 0.901 0.914 0.915
eigenvectors (columns):
-0.000 -0.000 0.000 -0.866 0.500
-0.365 -0.931 -0.000 0.000 -0.000
-0.000 -0.000 1.000 -0.000 -0.000
0.000 0.000 -0.000 -0.500 -0.866
0.931 -0.365 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.915 -0.000 -0.000 -0.001 0.000
-0.000 0.899 -0.000 0.000 0.000
-0.000 -0.000 0.901 0.000 0.000
-0.001 0.000 0.000 0.915 -0.000
0.000 0.000 0.000 -0.000 0.899
------------------------ ATOM 3 ------------------------
Tr[ns( 3)] = 9.05588
eigenvalues:
0.899 0.899 0.900 0.914 0.915
eigenvectors (columns):
-0.000 -0.000 -0.000 -0.986 -0.166
-1.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -1.000 0.000 0.000
0.000 0.000 0.000 -0.166 0.986
0.000 1.000 -0.000 -0.000 -0.000
occupation matrix ns (before diag.):
0.914 -0.000 -0.000 -0.000 0.000
-0.000 0.899 -0.000 0.000 0.000
-0.000 -0.000 0.900 0.000 0.000
-0.000 0.000 0.000 0.915 -0.000
0.000 0.000 0.000 -0.000 0.899
------------------------ ATOM 4 ------------------------
Tr[ns( 4)] = 9.05588
eigenvalues:
0.899 0.899 0.900 0.914 0.915
eigenvectors (columns):
-0.000 -0.000 0.000 -0.637 0.771
-0.000 -1.000 -0.000 -0.000 -0.000
-0.000 -0.000 1.000 -0.000 -0.000
0.000 0.000 -0.000 -0.771 -0.637
1.000 -0.000 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.915 -0.000 -0.000 -0.001 0.000
-0.000 0.899 -0.000 0.000 0.000
-0.000 -0.000 0.900 0.000 0.000
-0.001 0.000 0.000 0.914 -0.000
0.000 0.000 0.000 -0.000 0.899
Number of occupied Hubbard levels = 36.2276
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.12E-04, avg # of iterations = 1.5
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 0.5 secs
total energy = -266.42942974 Ry
estimated scf accuracy < 0.20274232 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.61E-04, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 0.6 secs
total energy = -266.50223843 Ry
estimated scf accuracy < 0.03855910 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.76E-05, avg # of iterations = 2.2
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 0.7 secs
total energy = -266.50934431 Ry
estimated scf accuracy < 0.00084825 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 5.7
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 0.8 secs
total energy = -266.50964650 Ry
estimated scf accuracy < 0.00018205 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.14E-07, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 0.9 secs
total energy = -266.50967125 Ry
estimated scf accuracy < 0.00005801 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 1.0 secs
total energy = -266.50968229 Ry
estimated scf accuracy < 0.00000377 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.58E-09, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 1.1 secs
total energy = -266.50968279 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.31E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -266.50968285 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-10, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 1.3 secs
total energy = -266.50968286 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-11, avg # of iterations = 2.3
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 1.4 secs
total energy = -266.50968287 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.60E-12, avg # of iterations = 2.0
Minimization algorithm failed to find Fermi energy: reverting to bisection
Possible cause: smearing is larger than the electronic band-gap.
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] = 8.83181
eigenvalues:
0.876 0.876 0.878 0.892 0.894
eigenvectors (columns):
-0.000 -0.000 0.000 -0.866 0.500
-0.328 -0.945 -0.000 0.000 -0.000
-0.000 -0.000 1.000 0.000 -0.000
0.000 0.000 -0.000 -0.500 -0.866
0.945 -0.328 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.892 -0.000 -0.000 -0.001 0.000
-0.000 0.876 -0.000 0.000 0.000
-0.000 -0.000 0.878 0.000 0.000
-0.001 0.000 0.000 0.893 -0.000
0.000 0.000 0.000 -0.000 0.876
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] = 8.82968
eigenvalues:
0.876 0.876 0.877 0.892 0.893
eigenvectors (columns):
-0.000 -0.000 0.000 -0.866 0.500
-0.343 -0.940 -0.000 0.000 -0.000
-0.000 -0.000 1.000 0.000 -0.000
0.000 0.000 -0.000 -0.500 -0.866
0.940 -0.343 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.893 -0.000 -0.000 -0.000 0.000
-0.000 0.876 -0.000 0.000 0.000
-0.000 -0.000 0.877 0.000 0.000
-0.000 0.000 0.000 0.893 -0.000
0.000 0.000 0.000 -0.000 0.876
------------------------ ATOM 3 ------------------------
Tr[ns( 3)] = 8.82933
eigenvalues:
0.876 0.876 0.877 0.892 0.893
eigenvectors (columns):
-0.000 -0.000 -0.000 -0.976 -0.216
-0.000 -1.000 0.000 0.000 0.000
-0.000 -0.000 -1.000 0.000 0.000
0.000 0.000 0.000 -0.216 0.976
1.000 -0.000 -0.000 -0.000 -0.000
occupation matrix ns (before diag.):
0.892 -0.000 -0.000 -0.000 0.000
-0.000 0.876 -0.000 0.000 0.000
-0.000 -0.000 0.877 0.000 0.000
-0.000 0.000 0.000 0.893 -0.000
0.000 0.000 0.000 -0.000 0.876
------------------------ ATOM 4 ------------------------
Tr[ns( 4)] = 8.82933
eigenvalues:
0.876 0.876 0.877 0.892 0.893
eigenvectors (columns):
-0.000 -0.000 0.000 -0.675 0.738
-1.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 1.000 -0.000 -0.000
0.000 0.000 -0.000 -0.738 -0.675
0.000 1.000 0.000 0.000 0.000
occupation matrix ns (before diag.):
0.893 -0.000 -0.000 -0.000 0.000
-0.000 0.876 -0.000 0.000 0.000
-0.000 -0.000 0.877 0.000 0.000
-0.000 0.000 0.000 0.892 -0.000
0.000 0.000 0.000 -0.000 0.876
Number of occupied Hubbard levels = 35.3202
k = 0.1250 0.1250 0.1250 ( 1334 PWs) bands (ev):
5.5865 6.9009 6.9403 6.9497 7.1296 7.1821 7.2181 8.5885
8.8187 8.8655 9.8799 9.9640 10.4661 10.6011 10.6250 10.6915
10.7585 10.8443 11.3195 11.3279 11.3391 15.2507 15.3451 15.4475
20.7704 20.8015
k = 0.1250 0.1250 0.3750 ( 1344 PWs) bands (ev):
6.6936 7.2941 7.4480 7.5335 7.6334 7.8829 7.9606 8.2209
8.9228 9.0554 9.1536 9.2783 9.4763 9.8754 10.0274 10.1646
10.2301 10.4310 10.9781 11.2276 11.2553 11.8379 17.1695 17.2501
19.4021 19.4892
k = 0.1250 0.3750 0.3750 ( 1342 PWs) bands (ev):
7.1429 7.5221 7.5650 7.5776 8.2859 8.3098 8.3286 8.6285
8.7404 8.7551 9.0491 9.0871 9.2097 9.5021 9.6624 9.7008
10.0867 10.7568 10.7600 10.8595 11.4086 13.6193 13.6310 15.9788
18.9012 21.1332
k = 0.3750 0.3750 0.3750 ( 1355 PWs) bands (ev):
6.7356 6.9721 6.9941 7.0014 8.4039 8.4246 8.4757 8.7062
8.7752 8.8970 8.9583 8.9920 9.9563 10.1089 10.1692 10.8113
10.8459 11.1290 11.1541 11.1918 11.2094 14.3889 14.4615 14.4941
17.5201 17.6338
k = 0.3750-0.1250 0.1250 ( 1344 PWs) bands (ev):
6.6808 7.2851 7.4738 7.5039 7.6327 7.8978 7.9182 8.2626
8.9601 9.0517 9.1832 9.2661 9.5128 9.9239 9.9547 10.1318
10.2035 10.4607 10.9907 11.2049 11.2224 11.8388 17.2144 17.2148
19.4488 19.4751
k = 0.3750-0.3750 0.1250 ( 1342 PWs) bands (ev):
7.1439 7.5099 7.5510 7.6201 8.1992 8.2900 8.3610 8.5841
8.7056 8.7974 9.0074 9.1022 9.2560 9.5887 9.6497 9.7993
10.0013 10.6642 10.7727 10.9046 11.4207 13.6022 13.6652 16.0027
18.9166 21.1407
the Fermi energy is 13.7519 ev
! total energy = -266.50968287 Ry
estimated scf accuracy < 2.1E-11 Ry
smearing contrib. (-TS) = -0.00202573 Ry
internal energy E=F+TS = -266.50765713 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 24.86809891 Ry
hartree contribution = 32.10827604 Ry
xc contribution = -41.77640112 Ry
ewald contribution = -282.37541522 Ry
Hubbard energy = 0.66778425 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02498476 0.00000000 0.00000000
atom 2 type 1 force = -0.00536734 0.00000000 0.00000000
atom 3 type 1 force = 0.01517605 0.00000000 0.00000000
atom 4 type 1 force = 0.01517605 0.00000000 0.00000000
Total force = 0.033372 Total SCF correction = 0.000005
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -97.45
-0.00066403 0.00000000 0.00000000 -97.68 0.00 0.00
0.00000000 -0.00066171 0.00000000 0.00 -97.34 0.00
0.00000000 0.00000000 -0.00066171 0.00 0.00 -97.34
Writing all to output data dir /tmp/pwscf.save/
init_run : 0.17s CPU 0.22s WALL ( 1 calls)
electrons : 1.21s CPU 1.28s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.11s CPU 0.11s 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 : 0.08s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 0.81s CPU 0.87s WALL ( 12 calls)
sum_band : 0.27s CPU 0.29s WALL ( 12 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls)
newd : 0.10s CPU 0.11s WALL ( 12 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 234 calls)
init_us_2:cp : 0.02s CPU 0.02s WALL ( 234 calls)
cegterg : 0.75s CPU 0.80s WALL ( 72 calls)
Called by *egterg:
cdiaghg : 0.14s CPU 0.15s WALL ( 235 calls)
h_psi : 0.52s CPU 0.56s WALL ( 247 calls)
s_psi : 0.02s CPU 0.02s WALL ( 247 calls)
g_psi : 0.01s CPU 0.01s WALL ( 169 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.03s WALL ( 247 calls)
vloc_psi : 0.47s CPU 0.51s WALL ( 247 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 247 calls)
General routines
calbec : 0.04s CPU 0.05s WALL ( 421 calls)
fft : 0.02s CPU 0.06s WALL ( 76 calls)
ffts : 0.00s CPU 0.00s WALL ( 24 calls)
fftw : 0.51s CPU 0.55s WALL ( 11616 calls)
interpolate : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
Hubbard U routines
new_ns : 0.02s CPU 0.02s WALL ( 12 calls)
PWSCF : 1.55s CPU 1.69s WALL
This run was terminated on: 16:56:22 7Feb2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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