scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/epw_wfpt/benchmark.out.git.inp=nscf2...

613 lines
25 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.7.2 starts on 23Oct2023 at 15:23:10
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
18612 MiB available memory on the printing compute node when the environment starts
Reading input from nscf2.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
Atomic positions and unit cell read from directory:
./BAs.save/
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 451 451 139 6423 6423 1067
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 9.1100 a.u.
unit-cell volume = 189.0145 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 9.110000 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 B read from file:
../../pseudo/B.pz-vbc.UPF
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for As read from file:
../../pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
B 3.00 10.81000 B ( 1.00)
As 5.00 74.92200 As( 1.00)
24 Sym. Ops. (no inversion) found (18 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 1 -1 ) f =( 0.0000000 )
( 1 0 -1 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( -1 0 1 ) ( 0.0000000 )
( -1 1 0 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 1 -1 0 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( -1 0 1 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 1 0 -1 ) f =( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 0 -1 ) f =( 0.0000000 )
( 0 1 -1 ) ( 0.0000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 )
( 0 -1 1 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 1 0 -1 ) f =( 0.0000000 )
( 0 1 -1 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 -1 0 ) f =( 0.0000000 )
( 0 -1 1 ) ( 0.5000000 )
( 1 -1 0 ) ( 0.0000000 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( -1 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 1 0 ) ( 0.0000000 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(17) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(18) = ( -1 0 0 ) f =( 0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(19) = ( 0 -1 1 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(20) = ( 0 1 -1 ) f =( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(21) = ( 1 -1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(22) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(23) = ( 0 0 -1 ) f =( 0.0000000 )
( 1 0 -1 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(24) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 1 ) ( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
point group T_d (-43m)
there are 5 classes
the character table:
E 8C3 3C2 6S4 6s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
E 2.00 -1.00 2.00 0.00 0.00
T_1 3.00 0.00 -1.00 1.00 -1.00
T_2 3.00 0.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
8C3 5 7 8 6 12 9 10 11
120 deg rotation - cart. axis [-1,-1,-1]
3C2 2 3 4
180 deg rotation - cart. axis [0,0,1]
6S4 15 16 20 19 23 24
inv. 90 deg rotation - cart. axis [0,0,-1]
6s_d 13 14 17 18 21 22
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
site n. atom positions (alat units)
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 B tau( 1) = ( 0.1250000 0.1250000 0.1250000 )
2 As tau( 2) = ( -0.1250000 -0.1250000 -0.1250000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
Dynamical RAM for wfc: 0.15 MB
Dynamical RAM for wfc (w. buffer): 0.15 MB
Dynamical RAM for str. fact: 0.20 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.06 MB
Dynamical RAM for qrad: 0.17 MB
Dynamical RAM for rho,v,vnew: 0.91 MB
Dynamical RAM for G-vectors: 0.42 MB
Dynamical RAM for h,s,v(r/c): 0.03 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.30 MB
Dynamical RAM for hpsi: 0.30 MB
Dynamical RAM for wfcinit/wfcrot: 0.30 MB
Estimated static dynamical RAM per process > 3.23 MB
Estimated max dynamical RAM per process > 3.85 MB
The potential is recalculated from file :
./BAs.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 8
total cpu time spent up to now is 0.3 secs
Computing kpt #: 2 of 8
total cpu time spent up to now is 0.4 secs
Computing kpt #: 3 of 8
total cpu time spent up to now is 0.6 secs
Computing kpt #: 4 of 8
total cpu time spent up to now is 0.8 secs
Computing kpt #: 5 of 8
total cpu time spent up to now is 0.9 secs
Computing kpt #: 6 of 8
total cpu time spent up to now is 1.0 secs
Computing kpt #: 7 of 8
total cpu time spent up to now is 1.1 secs
Computing kpt #: 8 of 8
total cpu time spent up to now is 1.2 secs
ethr = 1.25E-08, avg # of iterations = 24.8
total cpu time spent up to now is 1.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-7.0116 8.0719 8.0719 8.0719 11.2812 11.2812 11.2812 12.8584
17.6635 21.0031 21.0031 22.4610
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
20.7487 22.4033 22.4033 23.0660
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
20.7487 22.4033 22.4033 23.0660
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
20.9721 23.8233 25.5661 25.5661
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
20.7487 22.4033 22.4033 23.0660
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
20.9721 23.8233 25.5661 25.5661
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
20.9721 23.8233 25.5661 25.5661
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
20.7487 22.4033 22.4033 23.0660
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 8.0719 9.4420
Writing all to output data dir ./BAs.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 1.12s CPU 1.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.06s CPU 0.07s WALL ( 8 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 1.12s CPU 1.13s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 8 calls)
cegterg : 1.05s CPU 1.06s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.04s CPU 0.04s WALL ( 206 calls)
cegterg:over : 0.02s CPU 0.02s WALL ( 198 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 198 calls)
cegterg:last : 0.02s CPU 0.02s WALL ( 143 calls)
h_psi : 1.00s CPU 1.01s WALL ( 222 calls)
g_psi : 0.01s CPU 0.01s WALL ( 198 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 222 calls)
vloc_psi : 0.98s CPU 0.99s WALL ( 222 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 222 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 222 calls)
fft : 0.00s CPU 0.01s WALL ( 3 calls)
fftw : 0.87s CPU 0.88s WALL ( 3480 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
PWSCF : 1.22s CPU 1.25s WALL
This run was terminated on: 15:23:11 23Oct2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink