quantum-espresso/KCW/examples/example05/reference/Si.scf.out

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Program PWSCF v.7.3.1 starts on 5Mar2024 at 13:32:49
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
201421 MiB available memory on the printing compute node when the environment starts
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) = 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 73 73 22 821 821 152
Max 74 74 23 823 823 153
Sum 295 295 91 3287 3287 609
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2631 a.u.
unit-cell volume = 270.2564 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 40
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 5.0E-13
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA  PW   NOGX NOGC
( 1 4 0 0 0 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 10.263102 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:
/home/colonna_n/CODES/KCW_SOC/pseudo/Si_Dojo_LDA_FR.upf
MD5 check sum: fa6905a911cf8388f5aa69a93393adea
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1510 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
atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
Time Reversal 0
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 )
the magnetic double point group is C_1 (1) [C_1 (1) ]
using the double point group C_1 (1)
there are 2 classes and 1 irreducible representations
the character table:
E -E
G_2 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
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 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.1250000
k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
Dynamical RAM for wfc: 0.12 MB
Dynamical RAM for wfc (w. buffer): 1.12 MB
Dynamical RAM for str. fact: 0.01 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.11 MB
Dynamical RAM for qrad: 1.88 MB
Dynamical RAM for rho,v,vnew: 0.47 MB
Dynamical RAM for rhoin: 0.16 MB
Dynamical RAM for rho*nmix: 0.80 MB
Dynamical RAM for G-vectors: 0.05 MB
Dynamical RAM for h,s,v(r/c): 0.29 MB
Dynamical RAM for <psi|beta>: 0.08 MB
Dynamical RAM for psi: 0.25 MB
Dynamical RAM for hpsi: 0.25 MB
Dynamical RAM for wfcinit/wfcrot: 0.22 MB
Estimated static dynamical RAM per process > 4.04 MB
Estimated max dynamical RAM per process > 5.71 MB
Estimated total dynamical RAM > 22.85 MB
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.8332 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 7.9989, renormalised to 8.0000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 1.822276 (integrated on a sphere of radius 0.179)
magnetization : 0.000000 0.000000 0.001822
magnetization/charge: 0.000000 0.000000 0.001000
polar coord.: r, theta, phi [deg] : 0.001822 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.2500 0.2500 0.2500
charge : 1.822276 (integrated on a sphere of radius 0.179)
magnetization : 0.000000 0.000000 0.001822
magnetization/charge: 0.000000 0.000000 0.001000
polar coord.: r, theta, phi [deg] : 0.001822 0.000000 360.000000
==============================================================================
Starting wfcs are 16 randomized atomic wfcs + 24 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
97 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201354 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 7.1
total cpu time spent up to now is 0.4 secs
total energy = -16.84833764 Ry
estimated scf accuracy < 0.11353672 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201343 MiB available memory on the node where the printing process lives
------------------
ethr = 1.42E-03, avg # of iterations = 1.4
total cpu time spent up to now is 0.5 secs
total energy = -16.85469100 Ry
estimated scf accuracy < 0.00306556 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201343 MiB available memory on the node where the printing process lives
------------------
ethr = 3.83E-05, avg # of iterations = 5.2
total cpu time spent up to now is 0.7 secs
total energy = -16.85477655 Ry
estimated scf accuracy < 0.00007245 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201342 MiB available memory on the node where the printing process lives
------------------
ethr = 9.06E-07, avg # of iterations = 3.8
total cpu time spent up to now is 0.8 secs
total energy = -16.85477954 Ry
estimated scf accuracy < 0.00000012 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201342 MiB available memory on the node where the printing process lives
------------------
ethr = 1.48E-09, avg # of iterations = 2.2
total cpu time spent up to now is 1.0 secs
total energy = -16.85477963 Ry
estimated scf accuracy < 4.1E-09 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201341 MiB available memory on the node where the printing process lives
------------------
ethr = 5.08E-11, avg # of iterations = 1.8
total cpu time spent up to now is 1.1 secs
total energy = -16.85477963 Ry
estimated scf accuracy < 1.7E-10 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 7 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201340 MiB available memory on the node where the printing process lives
------------------
ethr = 2.12E-12, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -16.85477963 Ry
estimated scf accuracy < 7.4E-12 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201340 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -16.85477963 Ry
estimated scf accuracy < 9.6E-13 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
201339 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 1.874648 (integrated on a sphere of radius 0.179)
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 95.935609 26.124408
==============================================================================
==============================================================================
atom number 2 relative position : -0.2500 0.2500 0.2500
charge : 1.874648 (integrated on a sphere of radius 0.179)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 89.883009 -155.610523
==============================================================================
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
-5.7047 -5.7047 6.3115 6.3115 6.3611 6.3611 6.3611 6.3611
8.7146 8.7146 8.7504 8.7504 8.7504 8.7504 9.4942 9.4942
13.7965 13.7965 13.9926 13.9926 13.9926 13.9926 17.2250 17.2250
17.2359 17.2359 17.2359 17.2359 21.1246 21.1246 29.3724 29.3724
29.3744 29.3744 29.3744 29.3744 30.5351 30.5351 30.5351 30.5351
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
16.8415 16.8415 16.8419 16.8419 17.4027 17.4027 17.5012 17.5012
17.5199 17.5199 19.0396 19.0396 25.5741 25.5741 26.0308 26.0308
27.7388 27.7388 27.7399 27.7399 28.0357 28.0357 28.0439 28.0439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
16.8415 16.8415 16.8419 16.8419 17.4027 17.4027 17.5012 17.5012
17.5199 17.5199 19.0396 19.0396 25.5741 25.5741 26.0308 26.0308
27.7388 27.7388 27.7399 27.7399 28.0357 28.0357 28.0439 28.0439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
17.3221 17.3221 17.3221 17.3221 18.8319 18.8319 18.8319 18.8319
19.1013 19.1013 19.1013 19.1013 24.9587 24.9587 24.9587 24.9587
25.6603 25.6603 25.6603 25.6603 26.3245 26.3245 26.3245 26.3245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
16.8415 16.8415 16.8419 16.8419 17.4027 17.4027 17.5012 17.5012
17.5199 17.5199 19.0396 19.0396 25.5741 25.5741 26.0308 26.0308
27.7388 27.7388 27.7399 27.7399 28.0357 28.0357 28.0439 28.0439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
17.3221 17.3221 17.3221 17.3221 18.8319 18.8319 18.8319 18.8319
19.1013 19.1013 19.1013 19.1013 24.9587 24.9587 24.9587 24.9587
25.6603 25.6603 25.6603 25.6603 26.3245 26.3245 26.3245 26.3245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.5308 -1.5308 -1.5308 -1.5308 3.4058 3.4058 3.4058 3.4058
6.7665 6.7665 6.7665 6.7665 16.2484 16.2484 16.2484 16.2484
17.3221 17.3221 17.3221 17.3221 18.8319 18.8319 18.8319 18.8319
19.1013 19.1013 19.1013 19.1013 24.9587 24.9587 24.9587 24.9587
25.6603 25.6603 25.6603 25.6603 26.3245 26.3245 26.3245 26.3245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3363 -3.3363 -0.7601 -0.7601 5.0942 5.0942 5.1269 5.1269
7.6784 7.6784 9.4869 9.4869 9.5017 9.5017 13.6083 13.6083
16.8415 16.8415 16.8419 16.8419 17.4027 17.4027 17.5012 17.5012
17.5199 17.5199 19.0396 19.0396 25.5741 25.5741 26.0308 26.0308
27.7388 27.7388 27.7399 27.7399 28.0357 28.0357 28.0439 28.0439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 6.3611 6.7665
! total energy = -16.85477963 Ry
estimated scf accuracy < 2.3E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.94922441 Ry
hartree contribution = 1.25613096 Ry
xc contribution = -6.26428320 Ry
ewald contribution = -16.79585180 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing all to output data dir /home/colonna_n/CODES/KCW_SOC/tempdir/Si.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.04s CPU 0.06s WALL ( 1 calls)
electrons : 1.28s CPU 1.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.02s CPU 0.04s WALL ( 8 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.14s CPU 1.20s WALL ( 9 calls)
sum_band : 0.13s CPU 0.13s WALL ( 9 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.01s CPU 0.01s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 152 calls)
cegterg : 0.90s CPU 0.94s WALL ( 72 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 9 calls)
sum_band:loo : 0.13s CPU 0.13s WALL ( 9 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 72 calls)
sum_band:ini : 0.00s CPU 0.00s WALL ( 72 calls)
Called by *egterg:
cdiaghg : 0.29s CPU 0.30s WALL ( 284 calls)
cegterg:over : 0.03s CPU 0.03s WALL ( 212 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 212 calls)
cegterg:last : 0.02s CPU 0.02s WALL ( 151 calls)
h_psi : 0.55s CPU 0.60s WALL ( 292 calls)
g_psi : 0.00s CPU 0.00s WALL ( 212 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 292 calls)
vloc_psi : 0.47s CPU 0.51s WALL ( 292 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 292 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 292 calls)
fft : 0.00s CPU 0.00s WALL ( 84 calls)
ffts : 0.00s CPU 0.00s WALL ( 36 calls)
fftw : 0.39s CPU 0.41s WALL ( 35440 calls)
Parallel routines
PWSCF : 1.37s CPU 1.46s WALL
This run was terminated on: 13:32:50 5Mar2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=