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Program PWSCF v.7.2 starts on 12Jul2023 at 12:48: 6
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
6848 MiB available memory on the printing compute node when the environment starts
Reading input from hse_libxc-si111.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= XC-000I-000I-428L
( 0 0 0 428 0 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
R & G space division: proc/nbgrp/npool/nimage = 4
wavefunctions fft division: Y-proc x Z-proc = 2 2
wavefunctions fft division: task group distribution
#TG x Z-proc = 2 2
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: q-point mesh: 1 1 1
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
-0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.3750000 -0.1250000 2 1
0.3750000 -0.3750000 0.6250000 3 1
0.1250000 -0.1250000 0.3750000 4 1
-0.1250000 0.6250000 0.1250000 5 1
0.6250000 -0.1250000 0.8750000 6 1
0.3750000 0.1250000 0.6250000 7 1
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 14 361 361 80
Max 42 42 16 370 370 85
Sum 163 163 61 1459 1459 331
Using Pencil Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= XC-000I-000I-428L
( 0 0 0 428 0 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 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 Si read from file:
./../pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 1.46 MB
Estimated total dynamical RAM > 5.84 MB
WARNING: libxc functional with ID 428 depends
on external parameters: check the user_guide of
QE if you need to modify them or to check their
default values.
WARNING: libxc functional with ID 428 is CAM,
long range exx is not available yet (if needed).
EXX: ACE will be initialized later
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.00265022 Ry
estimated scf accuracy < 0.04468380 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.00525830 Ry
estimated scf accuracy < 0.00131709 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-05, avg # of iterations = 2.9
total cpu time spent up to now is 0.1 secs
total energy = -15.00536250 Ry
estimated scf accuracy < 0.00002821 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-07, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-3.6891 6.5774 7.9032 7.9032 10.6276 11.0642 11.0642 12.9593
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-2.6307 3.4826 5.7375 7.3859 10.8164 11.7403 11.9362 14.3341
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-1.3768 1.2560 5.8042 6.5339 10.2430 11.5880 12.1827 15.3964
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-3.1523 4.9500 6.7803 6.8993 10.1633 11.8607 12.6287 12.7842
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-2.0761 3.2664 5.3428 5.8380 9.2946 10.8404 14.1739 14.4627
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-0.3284 1.2399 3.8383 5.0100 10.3558 12.3055 13.3762 15.5552
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-1.6290 2.2777 4.6717 6.1255 10.8916 11.6069 13.0685 14.1027
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-0.5343 1.3533 4.5060 5.3422 8.7767 9.9076 16.4555 16.5240
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-2.1525 2.0895 7.0507 7.0507 9.7822 11.5052 11.5052 15.5707
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-0.8621 1.4532 3.9470 6.1885 9.7865 13.5864 13.5948 15.0625
highest occupied, lowest unoccupied level (ev): 7.9032 8.7767
! total energy = -15.00536729 Ry
estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
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 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-07, avg # of iterations = 4.7
total cpu time spent up to now is 0.2 secs
total energy = -15.89143117 Ry
estimated scf accuracy < 0.00293733 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.67E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.89172863 Ry
estimated scf accuracy < 0.00001556 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 2.1
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.6963 3.6594 4.8952 4.8952 9.8188 10.1790 10.1790 12.1770
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.5981 0.6078 2.9304 4.3502 9.9961 10.8297 11.0881 13.5464
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.3716 -1.5646 2.9491 3.6116 9.4399 10.7460 11.2867 14.5454
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1239 2.0418 3.8998 3.9481 9.3086 10.9649 11.7168 11.9808
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0332 0.3012 2.5202 2.9757 8.4920 10.0108 13.2812 13.5159
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.2773 -1.6849 1.1545 2.2564 9.4941 11.3864 12.4486 14.6253
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.5760 -0.6044 1.9088 3.2670 10.0253 10.7366 12.1627 13.2165
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.4958 -1.6249 1.7588 2.4834 8.0164 9.0381 15.4879 15.6607
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1499 -0.7636 4.0798 4.0798 8.9883 10.6518 10.6518 15.1144
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8369 -1.4293 1.2244 3.2871 9.0266 12.6334 12.7432 14.1240
highest occupied, lowest unoccupied level (ev): 4.8952 8.0164
! total energy = -15.89173517 Ry
estimated scf accuracy < 0.00000033 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
ACE projected onto 8 (nbndproj) and applied to 8 (nbnd) bands
total energy = -15.89243916 Ry
Harris-Foulkes estimate = -15.89243920 Ry
est. exchange err (dexx) = 0.00070399 Ry
- averaged Fock potential = 1.77216550 Ry
+ Fock energy (ACE) = -0.89112865 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -15.89255637 Ry
estimated scf accuracy < 0.00006905 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.6972 3.6544 4.8773 4.8773 9.8422 10.1982 10.1982 12.1873
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.5961 0.6096 2.9297 4.3457 10.0148 10.8478 11.1015 13.5605
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.3698 -1.5614 2.9508 3.6080 9.4586 10.7597 11.3044 14.5579
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1227 2.0415 3.8907 3.9446 9.3276 10.9825 11.7285 12.0011
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0313 0.3032 2.5220 2.9738 8.5097 10.0308 13.2918 13.5291
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.2764 -1.6824 1.1588 2.2578 9.5107 11.3993 12.4648 14.6404
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.5752 -0.6013 1.9113 3.2656 10.0424 10.7536 12.1791 13.2252
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.4944 -1.6233 1.7611 2.4841 8.0344 9.0559 15.5023 15.6716
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1478 -0.7657 4.0727 4.0727 9.0101 10.6735 10.6735 15.1303
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8350 -1.4250 1.2292 3.2862 9.0455 12.6486 12.7529 14.1390
highest occupied, lowest unoccupied level (ev): 4.8773 8.0344
! total energy = -15.89256323 Ry
estimated scf accuracy < 0.00000041 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 = -15.89258879 Ry
Harris-Foulkes estimate = -15.89258897 Ry
est. exchange err (dexx) = 0.00002556 Ry
- averaged Fock potential = 1.78372562 Ry
+ Fock energy (ACE) = -0.89262253 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.63E-07, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.03E-08, avg # of iterations = 1.4
total cpu time spent up to now is 0.4 secs
total energy = -15.89259330 Ry
estimated scf accuracy < 0.00000162 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.6962 3.6558 4.8759 4.8759 9.8462 10.2024 10.2024 12.1898
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.5944 0.6120 2.9310 4.3475 10.0182 10.8521 11.1039 13.5638
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.3680 -1.5590 2.9527 3.6095 9.4619 10.7625 11.3081 14.5616
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1212 2.0434 3.8906 3.9456 9.3310 10.9873 11.7312 12.0053
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0295 0.3054 2.5239 2.9754 8.5124 10.0347 13.2949 13.5328
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.2748 -1.6803 1.1606 2.2593 9.5139 11.4021 12.4686 14.6441
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.5737 -0.5990 1.9130 3.2667 10.0460 10.7572 12.1828 13.2275
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.4926 -1.6212 1.7628 2.4862 8.0369 9.0594 15.5065 15.6746
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1458 -0.7642 4.0740 4.0740 9.0140 10.6773 10.6773 15.1323
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8331 -1.4221 1.2312 3.2882 9.0482 12.6525 12.7554 14.1426
highest occupied, lowest unoccupied level (ev): 4.8759 8.0369
! total energy = -15.89259346 Ry
estimated scf accuracy < 0.00000001 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 = -15.89259461 Ry
Harris-Foulkes estimate = -15.89259462 Ry
est. exchange err (dexx) = 0.00000116 Ry
- averaged Fock potential = 1.78547978 Ry
+ Fock energy (ACE) = -0.89285841 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.27E-10, avg # of iterations = 1.1
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.6966 3.6556 4.8748 4.8748 9.8464 10.2029 10.2029 12.1895
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.5946 0.6120 2.9308 4.3473 10.0184 10.8526 11.1038 13.5641
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.3681 -1.5590 2.9526 3.6093 9.4621 10.7626 11.3084 14.5621
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1215 2.0433 3.8899 3.9451 9.3312 10.9880 11.7311 12.0059
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0296 0.3053 2.5239 2.9752 8.5125 10.0352 13.2950 13.5330
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.2750 -1.6804 1.1606 2.2591 9.5143 11.4022 12.4689 14.6444
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.5740 -0.5990 1.9129 3.2665 10.0464 10.7575 12.1832 13.2275
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.4927 -1.6213 1.7627 2.4862 8.0370 9.0598 15.5069 15.6746
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1459 -0.7643 4.0738 4.0738 9.0142 10.6776 10.6776 15.1326
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8332 -1.4219 1.2312 3.2881 9.0484 12.6528 12.7555 14.1429
highest occupied, lowest unoccupied level (ev): 4.8748 8.0370
! total energy = -15.89259488 Ry
estimated scf accuracy < 0.00000005 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 = -15.89259497 Ry
Harris-Foulkes estimate = -15.89259500 Ry
est. exchange err (dexx) = 0.00000009 Ry
- averaged Fock potential = 1.78576952 Ry
+ Fock energy (ACE) = -0.89291120 Ry
EXX self-consistency reached
Writing all to output data dir ./pwscf.save/
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.16s CPU 0.20s WALL ( 5 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.12s CPU 0.16s WALL ( 15 calls)
sum_band : 0.02s CPU 0.02s WALL ( 15 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 14 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 310 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 310 calls)
cegterg : 0.12s CPU 0.15s WALL ( 150 calls)
Called by *egterg:
cdiaghg : 0.02s CPU 0.02s WALL ( 399 calls)
h_psi : 0.09s CPU 0.11s WALL ( 479 calls)
g_psi : 0.00s CPU 0.00s WALL ( 319 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 479 calls)
vloc_psi : 0.08s CPU 0.10s WALL ( 479 calls)
vloc_psi:tg_ : 0.00s CPU 0.01s WALL ( 479 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 479 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 999 calls)
fft : 0.00s CPU 0.00s WALL ( 136 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.08s CPU 0.10s WALL ( 3750 calls)
fftc : 0.13s CPU 0.16s WALL ( 6400 calls)
fftcw : 0.02s CPU 0.02s WALL ( 1200 calls)
Parallel routines
fft_scatt_xy : 0.06s CPU 0.07s WALL ( 11501 calls)
fft_scatt_yz : 0.06s CPU 0.07s WALL ( 11501 calls)
fft_scatt_tg : 0.01s CPU 0.02s WALL ( 3750 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.03s CPU 0.04s WALL ( 5 calls)
vexx : 0.16s CPU 0.19s WALL ( 50 calls)
matcalc : 0.00s CPU 0.01s WALL ( 520 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 50 calls)
vexxace : 0.00s CPU 0.01s WALL ( 380 calls)
aceinit : 0.16s CPU 0.20s WALL ( 50 calls)
PWSCF : 0.39s CPU 0.49s WALL
This run was terminated on: 12:48: 7 12Jul2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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