mirror of https://gitlab.com/QEF/q-e.git
516 lines
19 KiB
Plaintext
516 lines
19 KiB
Plaintext
|
|
Program PWSCF v.7.0 starts on 10Jan2022 at 15:41:45
|
|
|
|
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
|
|
13440 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from uspp-k-smearing-scf.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
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation= PBE0
|
|
( 6 4 8 4 0 0 0)
|
|
EXX-fraction = 0.25
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
Message from routine setup :
|
|
BEWARE: nonlinear core correction is not consistent with hybrid XC
|
|
EXX: q-point mesh: 3 3 3
|
|
EXX: setup a grid of 27 q-points centered on each k-point
|
|
(k+q)-points:
|
|
-0.1666667 0.1666667 0.1666667 1 1
|
|
0.5000000 -0.5000000 0.8333333 2 1
|
|
0.1666667 -0.1666667 0.5000000 3 1
|
|
-0.8333333 -0.5000000 -0.5000000 2 -9
|
|
-0.1666667 -1.1666667 0.1666667 4 1
|
|
-0.5000000 -0.8333333 -0.1666667 5 1
|
|
-0.5000000 -0.1666667 -0.1666667 3 -9
|
|
0.1666667 -0.8333333 0.5000000 5 -9
|
|
-0.1666667 -0.5000000 0.1666667 3 14
|
|
0.5000000 0.8333333 -0.5000000 2 -14
|
|
1.1666667 0.1666667 0.1666667 4 -5
|
|
0.8333333 0.5000000 -0.1666667 5 -5
|
|
-0.1666667 0.1666667 -1.1666667 4 -14
|
|
0.5000000 -0.5000000 -0.5000000 6 1
|
|
0.1666667 -0.1666667 1.1666667 4 14
|
|
-0.8333333 -0.5000000 0.1666667 5 5
|
|
-1.1666667 -0.1666667 -0.1666667 4 5
|
|
-0.5000000 -0.8333333 0.5000000 2 14
|
|
0.1666667 0.5000000 -0.1666667 3 -14
|
|
-0.1666667 0.8333333 -0.5000000 5 9
|
|
0.5000000 0.1666667 0.1666667 3 9
|
|
0.5000000 0.8333333 0.1666667 5 -1
|
|
0.1666667 1.1666667 -0.1666667 4 -1
|
|
0.8333333 0.5000000 0.5000000 2 9
|
|
-0.1666667 0.1666667 -0.5000000 3 -1
|
|
-0.5000000 0.5000000 -0.8333333 2 -1
|
|
0.1666667 -0.1666667 -0.1666667 1 -1
|
|
|
|
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 121 121 43 869 869 181
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
cutoff for Fock operator = 60.0000 Ry
|
|
scf convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= PBE0
|
|
( 6 4 8 4 0 0 0)
|
|
EXX-fraction = 0.25
|
|
|
|
celldm(1)= 7.500000 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 Al read from file:
|
|
/home/ivan/devel/q-e-exx/test-suite/..//pseudo/Al.pbe-nl-rrkjus_psl.1.0.0.UPF
|
|
MD5 check sum: 6db8691240a1c860ce6448702d298c4b
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1135 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
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
|
|
k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
|
|
k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
|
|
k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
|
|
k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
|
|
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 7.14 MB
|
|
EXX: ACE will be initialized later
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 2.9977, renormalised to 3.0000
|
|
Starting wfcs are 4 randomized atomic wfcs + 4 random wfcs
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-04, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -5.04487242 Ry
|
|
estimated scf accuracy < 0.00532584 Ry
|
|
|
|
iteration # 2 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-04, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -5.04483974 Ry
|
|
estimated scf accuracy < 0.00038632 Ry
|
|
|
|
iteration # 3 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-05, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -5.04485300 Ry
|
|
estimated scf accuracy < 0.00000101 Ry
|
|
|
|
iteration # 4 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-08, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
|
|
|
|
-2.2575 15.4103 20.3345 20.3345 23.6865 25.3203 25.3203 26.5112
|
|
|
|
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
|
|
|
|
1.8335 7.7706 13.8308 18.6189 20.6311 24.0696 26.8031 29.5597
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
|
|
|
|
-0.1968 11.6114 16.7942 17.5042 18.5575 23.6771 27.5177 29.1693
|
|
|
|
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
|
|
|
|
3.8086 9.5080 10.1367 15.0037 16.5956 22.0362 31.1770 33.6774
|
|
|
|
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
|
|
|
|
5.5903 5.9961 11.5478 12.3642 23.1119 23.6500 28.3183 29.5402
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
3.6611 4.0407 20.3851 20.3851 20.4684 20.4684 23.9816 24.6211
|
|
|
|
the Fermi energy is 8.6123 ev
|
|
|
|
! total energy = -5.04485418 Ry
|
|
estimated scf accuracy < 7.6E-09 Ry
|
|
smearing contrib. (-TS) = 0.00324687 Ry
|
|
internal energy E=F+TS = -5.04810104 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
EXX grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-08, avg # of iterations = 5.5
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -4.82133717 Ry
|
|
estimated scf accuracy < 0.00018216 Ry
|
|
|
|
iteration # 2 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-06, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -4.82367968 Ry
|
|
estimated scf accuracy < 0.00003758 Ry
|
|
|
|
iteration # 3 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -4.82368055 Ry
|
|
estimated scf accuracy < 0.00000184 Ry
|
|
|
|
iteration # 4 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.12E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
|
|
|
|
-4.1152 16.6433 21.6956 21.6956 25.1275 27.0286 27.0293 28.0696
|
|
|
|
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
|
|
|
|
0.5887 7.0767 14.9979 20.0044 22.0534 25.6755 28.4482 31.2450
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
|
|
|
|
-1.8373 12.4704 18.0219 18.7758 19.9027 25.3156 29.2116 30.9275
|
|
|
|
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
|
|
|
|
2.9172 10.2348 10.9430 16.0963 17.7520 23.6256 32.9048 35.4738
|
|
|
|
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
|
|
|
|
4.7358 5.2363 12.4519 13.4541 24.7308 25.2274 29.9920 31.2461
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
2.7671 3.2743 21.7117 21.7117 21.9981 21.9981 25.2549 26.2506
|
|
|
|
the Fermi energy is 9.7689 ev
|
|
|
|
! total energy = -4.82368060 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
smearing contrib. (-TS) = -0.00183474 Ry
|
|
internal energy E=F+TS = -4.82184586 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -4.82397711 Ry
|
|
Harris-Foulkes estimate = -4.82397710 Ry
|
|
est. exchange err (dexx) = 0.00029651 Ry
|
|
- averaged Fock potential = 0.70005481 Ry
|
|
+ Fock energy (ACE) = -0.34866288 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.12E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -4.82398876 Ry
|
|
estimated scf accuracy < 0.00000157 Ry
|
|
|
|
iteration # 2 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.23E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
|
|
|
|
-4.1201 16.6301 21.7073 21.7073 25.1323 27.0319 27.0323 28.0705
|
|
|
|
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
|
|
|
|
0.5880 7.1601 14.9875 20.0071 22.0552 25.6766 28.4482 31.2494
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
|
|
|
|
-1.8284 12.4710 18.0308 18.7680 19.9075 25.3116 29.2119 30.9261
|
|
|
|
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
|
|
|
|
2.9092 10.1467 10.9467 16.1081 17.7589 23.6227 32.9075 35.4754
|
|
|
|
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
|
|
|
|
4.7388 5.2485 12.4434 13.4585 24.7276 25.2253 29.9928 31.2474
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
2.7430 3.2633 21.7148 21.7148 22.0059 22.0059 25.2519 26.2585
|
|
|
|
the Fermi energy is 9.6826 ev
|
|
|
|
! total energy = -4.82398875 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
smearing contrib. (-TS) = -0.00181546 Ry
|
|
internal energy E=F+TS = -4.82217329 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
total energy = -4.82399036 Ry
|
|
Harris-Foulkes estimate = -4.82399040 Ry
|
|
est. exchange err (dexx) = 0.00000161 Ry
|
|
- averaged Fock potential = 0.69737177 Ry
|
|
+ Fock energy (ACE) = -0.34871050 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 15.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.23E-08, avg # of iterations = 1.5
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.42E-10, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1667 0.1667 0.1667 ( 104 PWs) bands (ev):
|
|
|
|
-4.1199 16.6297 21.7074 21.7074 25.1322 27.0318 27.0321 28.0707
|
|
|
|
k = 0.5000-0.5000 0.8333 ( 103 PWs) bands (ev):
|
|
|
|
0.5880 7.1600 14.9876 20.0072 22.0553 25.6765 28.4480 31.2494
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 103 PWs) bands (ev):
|
|
|
|
-1.8283 12.4708 18.0310 18.7676 19.9078 25.3117 29.2119 30.9259
|
|
|
|
k =-0.1667-1.1667 0.1667 ( 102 PWs) bands (ev):
|
|
|
|
2.9087 10.1452 10.9480 16.1084 17.7592 23.6229 32.9075 35.4753
|
|
|
|
k =-0.5000-0.8333-0.1667 ( 104 PWs) bands (ev):
|
|
|
|
4.7378 5.2489 12.4433 13.4593 24.7274 25.2252 29.9927 31.2474
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
2.7421 3.2637 21.7147 21.7147 22.0061 22.0061 25.2514 26.2589
|
|
|
|
the Fermi energy is 9.6811 ev
|
|
|
|
! total energy = -4.82399060 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
smearing contrib. (-TS) = -0.00181504 Ry
|
|
internal energy E=F+TS = -4.82217555 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
|
|
|
|
!! total energy = -4.82399064 Ry
|
|
Harris-Foulkes estimate = -4.82399065 Ry
|
|
est. exchange err (dexx) = 0.00000005 Ry
|
|
- averaged Fock potential = 0.69742850 Ry
|
|
+ Fock energy (ACE) = -0.34871805 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Writing all to output data dir ./pwscf.save/
|
|
|
|
init_run : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
electrons : 0.19s CPU 0.22s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.13s CPU 0.14s WALL ( 13 calls)
|
|
sum_band : 0.03s CPU 0.04s WALL ( 13 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 13 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 378 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 378 calls)
|
|
cegterg : 0.13s CPU 0.14s WALL ( 78 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.02s CPU 0.02s WALL ( 239 calls)
|
|
h_psi : 0.10s CPU 0.11s WALL ( 275 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 275 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 191 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 275 calls)
|
|
vloc_psi : 0.10s CPU 0.10s WALL ( 275 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 275 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 635 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 139 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
fftw : 0.10s CPU 0.10s WALL ( 3882 calls)
|
|
fftc : 2.27s CPU 2.33s WALL ( 82944 calls)
|
|
fftcw : 0.02s CPU 0.02s WALL ( 576 calls)
|
|
|
|
Parallel routines
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.05s CPU 0.06s WALL ( 4 calls)
|
|
vexx : 13.74s CPU 14.04s WALL ( 24 calls)
|
|
matcalc : 0.00s CPU 0.00s WALL ( 258 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
vexxace : 0.00s CPU 0.00s WALL ( 192 calls)
|
|
aceinit : 13.74s CPU 14.04s WALL ( 24 calls)
|
|
|
|
EXX+US routines
|
|
becxx : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
addusxx : 4.21s CPU 4.30s WALL ( 41472 calls)
|
|
newdxx : 4.95s CPU 5.04s WALL ( 41472 calls)
|
|
qvan_init : 0.43s CPU 0.44s WALL ( 648 calls)
|
|
nlxx_pot : 0.01s CPU 0.01s WALL ( 192 calls)
|
|
|
|
PWSCF : 14.17s CPU 14.52s WALL
|
|
|
|
|
|
This run was terminated on: 15:42: 0 10Jan2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|