mirror of https://gitlab.com/QEF/q-e.git
598 lines
26 KiB
Plaintext
598 lines
26 KiB
Plaintext
|
||
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.
|
||
=------------------------------------------------------------------------------=
|