mirror of https://gitlab.com/QEF/q-e.git
505 lines
20 KiB
Plaintext
505 lines
20 KiB
Plaintext
|
|
Program PWSCF v.6.5 starts on 17Jul2020 at 10:33:46
|
|
|
|
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
|
|
|
|
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
|
|
|
|
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
|
|
|
|
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 313 163 61 3527 1411 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 18
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PW PBX PBC
|
|
( 1 4 3 4 0 0 0)
|
|
Noncollinear calculation with spin-orbit
|
|
|
|
|
|
celldm(1)= 6.650000 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 Ni read from file:
|
|
/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
|
|
MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1195 points, 10 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 1
|
|
l(6) = 1
|
|
l(7) = 2
|
|
l(8) = 2
|
|
l(9) = 2
|
|
l(10) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
16 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
|
|
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
|
|
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
|
|
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
|
|
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
|
|
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
|
|
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
|
|
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
|
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
|
|
k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500
|
|
k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
|
|
k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
|
|
k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
|
|
k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
|
|
k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
|
|
Dense grid: 3527 G-vectors FFT dimensions: ( 27, 27, 27)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 46.40 MB
|
|
|
|
Check: negative core charge= -0.000043
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99954, renormalised to 10.00000
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 8.914255
|
|
magnetization : 4.457127 0.000000 0.000000
|
|
magnetization/charge: 0.500000 0.000000 0.000000
|
|
polar coord.: r, theta, phi [deg] : 4.457127 90.000000 0.000000
|
|
|
|
==============================================================================
|
|
Starting wfcs are 12 randomized atomic wfcs + 6 random wfcs
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.2
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -90.41611994 Ry
|
|
estimated scf accuracy < 0.60071888 Ry
|
|
|
|
total magnetization = 1.64 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.01E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -90.54941209 Ry
|
|
estimated scf accuracy < 0.82024470 Ry
|
|
|
|
total magnetization = 0.68 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.73 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.01E-03, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -90.69205028 Ry
|
|
estimated scf accuracy < 0.02707901 Ry
|
|
|
|
total magnetization = 0.82 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.97 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-04, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -90.69862588 Ry
|
|
estimated scf accuracy < 0.00177733 Ry
|
|
|
|
total magnetization = 0.77 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.89 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-05, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -90.69866935 Ry
|
|
estimated scf accuracy < 0.00051147 Ry
|
|
|
|
total magnetization = 0.71 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.83 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.11E-06, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -90.69888482 Ry
|
|
estimated scf accuracy < 0.00046896 Ry
|
|
|
|
total magnetization = 0.77 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.86 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.69E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -90.69883672 Ry
|
|
estimated scf accuracy < 0.00000610 Ry
|
|
|
|
total magnetization = 0.73 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.10E-08, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -90.69883744 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
total magnetization = 0.74 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.17E-09, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -90.69883746 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
total magnetization = 0.74 0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.17E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -90.69883745 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 0.74 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -90.69883745 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
total magnetization = 0.74 0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.99E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
total energy = -90.69883745 Ry
|
|
estimated scf accuracy < 6.8E-10 Ry
|
|
|
|
total magnetization = 0.74 -0.00 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 27.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.80E-12, avg # of iterations = 1.1
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 0.0000
|
|
charge : 8.737770
|
|
magnetization : 0.780737 -0.000000 -0.000000
|
|
magnetization/charge: 0.089352 -0.000000 -0.000000
|
|
polar coord.: r, theta, phi [deg] : 0.780737 90.000000 0.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
5.8331 5.8844 11.5662 11.7915 11.8617 12.4367 12.6761 12.7631
|
|
12.8786 12.9149 13.6191 13.6425 35.2222 35.2401 38.9946 39.1352
|
|
41.0060 41.0301
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
|
|
|
8.5873 8.6306 11.2495 11.8165 11.9951 12.1265 12.5987 12.7705
|
|
12.9578 13.5977 13.7026 14.5228 27.1147 27.2861 32.6559 32.7203
|
|
39.6175 39.6915
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
9.6659 10.1917 11.5048 11.9676 12.1491 12.2160 12.7627 12.8238
|
|
13.5581 14.4897 15.4967 15.9081 20.5088 20.9142 33.7562 33.7577
|
|
36.0330 36.1022
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
|
|
|
7.3425 7.3772 11.1736 11.9772 12.0190 12.1504 12.6777 12.8589
|
|
13.0452 13.1505 13.5155 13.9488 31.2782 31.3797 36.2574 36.3348
|
|
36.7687 36.8390
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.3935 9.5514 10.5805 11.3498 12.0414 12.6556 12.7754 13.4682
|
|
13.6002 13.8013 14.3498 14.5447 28.1659 28.2845 31.5116 31.5805
|
|
32.3467 32.3991
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.3828 10.6409 10.8966 11.3294 11.6288 12.3501 12.9196 13.5211
|
|
13.6718 14.5311 19.0503 19.3343 22.3382 22.5457 26.0205 26.1821
|
|
28.3228 28.4195
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.0191 10.3596 11.0559 11.4197 11.6888 12.1560 12.5069 13.2188
|
|
13.2983 14.1528 15.3192 15.9377 24.1042 24.3188 29.7665 29.8567
|
|
32.9082 32.9784
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7760 10.1652 10.2244 10.9043 12.8702 13.2962 13.6066 13.6878
|
|
14.1370 14.6059 16.7993 17.0516 24.9880 25.1959 26.3868 26.4815
|
|
30.1022 30.1142
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
9.0523 9.3402 11.7654 11.8657 12.3432 12.5712 12.6655 12.6857
|
|
13.3202 13.3740 14.2261 14.2755 23.0130 23.2991 36.9127 37.0906
|
|
39.1992 39.2486
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.3672 10.9733 11.0151 11.5097 11.5784 12.2772 12.5158 13.2388
|
|
13.3065 14.2385 17.7670 18.1218 21.2471 21.5509 27.2481 27.3805
|
|
34.3403 34.4037
|
|
|
|
k =-0.1250-0.3750 0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.5874 8.6306 11.2497 11.8174 11.9949 12.1261 12.5967 12.7654
|
|
12.9648 13.6090 13.6902 14.5234 27.1148 27.2860 32.6558 32.7203
|
|
39.6176 39.6914
|
|
|
|
k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev):
|
|
|
|
9.6658 10.1917 11.5077 11.9476 12.1671 12.2240 12.7269 12.8508
|
|
13.5579 14.4896 15.4973 15.9078 20.5087 20.9142 33.7561 33.7580
|
|
36.0329 36.1023
|
|
|
|
k = 0.3750 0.1250-0.1250 ( 169 PWs) bands (ev):
|
|
|
|
7.3426 7.3771 11.1728 11.9862 12.0118 12.1522 12.6634 12.8838
|
|
13.0304 13.1484 13.5201 13.9477 31.2781 31.3797 36.2571 36.3350
|
|
36.7686 36.8392
|
|
|
|
k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.3936 9.5514 10.5798 11.3508 12.0431 12.6435 12.7870 13.4596
|
|
13.6132 13.7923 14.3574 14.5402 28.1658 28.2846 31.5120 31.5802
|
|
32.3468 32.3990
|
|
|
|
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
|
|
|
|
10.3833 10.6413 10.8956 11.3288 11.6301 12.3508 12.9179 13.5167
|
|
13.6767 14.5310 19.0508 19.3340 22.3382 22.5457 26.0206 26.1821
|
|
28.3227 28.4195
|
|
|
|
k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev):
|
|
|
|
10.3831 10.6410 10.8972 11.3276 11.6290 12.3530 12.9167 13.5184
|
|
13.6753 14.5310 19.0504 19.3342 22.3384 22.5456 26.0205 26.1821
|
|
28.3227 28.4196
|
|
|
|
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
10.0191 10.3596 11.0555 11.4219 11.6873 12.1566 12.5049 13.2247
|
|
13.2937 14.1527 15.3193 15.9376 24.1043 24.3187 29.7664 29.8568
|
|
32.9081 32.9784
|
|
|
|
k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev):
|
|
|
|
10.0192 10.3594 11.0553 11.4217 11.6880 12.1570 12.5039 13.2310
|
|
13.2872 14.1529 15.3199 15.9373 24.1041 24.3188 29.7664 29.8567
|
|
32.9082 32.9784
|
|
|
|
k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7765 10.1646 10.2241 10.9050 12.8695 13.2972 13.6183 13.6714
|
|
14.1417 14.6049 16.7998 17.0513 24.9883 25.1958 26.3867 26.4815
|
|
30.1021 30.1143
|
|
|
|
k = 1.1250 0.3750-0.3750 ( 176 PWs) bands (ev):
|
|
|
|
10.3668 10.9707 11.0205 11.4969 11.5886 12.2815 12.5116 13.2260
|
|
13.3197 14.2381 17.7669 18.1218 21.2473 21.5508 27.2482 27.3806
|
|
34.3402 34.4037
|
|
|
|
the Fermi energy is 14.2913 ev
|
|
|
|
! total energy = -90.69883745 Ry
|
|
estimated scf accuracy < 2.1E-14 Ry
|
|
smearing contrib. (-TS) = 0.00066748 Ry
|
|
internal energy E=F+TS = -90.69950494 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -1.63320195 Ry
|
|
hartree contribution = 15.22844375 Ry
|
|
xc contribution = -35.34945234 Ry
|
|
ewald contribution = -68.94529439 Ry
|
|
|
|
total magnetization = 0.74 -0.00 -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.84 Bohr mag/cell
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
Writing output data file /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/ni_so.save/
|
|
|
|
init_run : 0.87s CPU 0.89s WALL ( 1 calls)
|
|
electrons : 7.56s CPU 7.82s WALL ( 1 calls)
|
|
forces : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.12s CPU 0.12s WALL ( 1 calls)
|
|
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
hinit0 : 0.66s CPU 0.67s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.08s CPU 4.18s WALL ( 13 calls)
|
|
sum_band : 2.25s CPU 2.34s WALL ( 13 calls)
|
|
v_of_rho : 0.37s CPU 0.39s WALL ( 14 calls)
|
|
newd : 0.86s CPU 0.92s WALL ( 14 calls)
|
|
mix_rho : 0.04s CPU 0.04s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.05s WALL ( 560 calls)
|
|
cegterg : 3.55s CPU 3.64s WALL ( 260 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.25s CPU 0.26s WALL ( 739 calls)
|
|
h_psi : 2.84s CPU 2.92s WALL ( 759 calls)
|
|
s_psi : 0.15s CPU 0.16s WALL ( 759 calls)
|
|
g_psi : 0.02s CPU 0.02s WALL ( 479 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.10s CPU 0.10s WALL ( 759 calls)
|
|
vloc_psi : 2.57s CPU 2.64s WALL ( 759 calls)
|
|
add_vuspsi : 0.17s CPU 0.17s WALL ( 759 calls)
|
|
|
|
General routines
|
|
calbec : 0.15s CPU 0.15s WALL ( 1099 calls)
|
|
fft : 0.14s CPU 0.15s WALL ( 527 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 108 calls)
|
|
fftw : 2.38s CPU 2.45s WALL ( 51608 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 56 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 9.41s CPU 9.88s WALL
|
|
|
|
|
|
This run was terminated on: 10:33:56 17Jul2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|