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Program PWSCF v.7.0 starts on 23Feb2022 at 13: 0: 9
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 8 processors
MPI processes distributed on 1 nodes
46418 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
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
R & G space division: proc/nbgrp/npool/nimage = 8
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 81 49 16 1344 626 119
Max 83 50 17 1346 628 122
Sum 657 399 129 10761 5017 959
Using Slab Decomposition
bravais-lattice index = 3
lattice parameter (alat) = 5.4200 a.u.
unit-cell volume = 79.6100 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 400.0000 Ry
scf convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Noncollinear calculation with spin-orbit
Hubbard projectors: atomic
Hubbard parameters of DFT+U (Liechtenstein formulation) in eV:
U(Fe-3d) = 2.2000
J(Fe-3d) = 1.7500
B(Fe-3d) = 0.2009
DFT+U on averaged j=l+1/2,l-1/2 radial WFs
Internal variables: lda_plus_u = T, lda_plus_u_kind = 1
celldm(1)= 5.420000 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/scratch/timrov/QE_gitlab/tmp6/q-e/pseudo/Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
MD5 check sum: d52b7f5db05852f7cd370f850bf86523
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 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
Fe 16.00 55.84500 Fe( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 56 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0078125
k( 2) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0156250
k( 3) = ( 0.0000000 -0.2500000 0.3750000), wk = 0.0156250
k( 4) = ( 0.0000000 -0.3750000 0.5000000), wk = 0.0156250
k( 5) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 6) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 7) = ( -0.1250000 -0.2500000 0.5000000), wk = 0.0312500
k( 8) = ( -0.1250000 0.6250000 -0.3750000), wk = 0.0156250
k( 9) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0312500
k( 10) = ( -0.2500000 0.7500000 -0.3750000), wk = 0.0312500
k( 11) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0312500
k( 12) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0156250
k( 13) = ( 0.5000000 -0.5000000 0.1250000), wk = 0.0156250
k( 14) = ( 0.5000000 -0.6250000 0.2500000), wk = 0.0312500
k( 15) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250
k( 16) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0078125
k( 17) = ( 0.0000000 -0.1250000 0.5000000), wk = 0.0156250
k( 18) = ( 0.0000000 -0.2500000 0.6250000), wk = 0.0156250
k( 19) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 20) = ( -0.1250000 0.7500000 -0.2500000), wk = 0.0156250
k( 21) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0156250
k( 22) = ( 0.5000000 -0.5000000 0.3750000), wk = 0.0156250
k( 23) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0078125
k( 24) = ( 0.0000000 -0.1250000 0.7500000), wk = 0.0156250
k( 25) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0156250
k( 26) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0078125
k( 27) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062
k( 28) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0156250
k( 29) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0156250
k( 30) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0156250
k( 31) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0156250
k( 32) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0156250
k( 33) = ( 0.5000000 0.0000000 -0.3750000), wk = 0.0156250
k( 34) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250
k( 35) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0312500
k( 36) = ( 0.5000000 -0.1250000 -0.2500000), wk = 0.0312500
k( 37) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0156250
k( 39) = ( -0.3750000 -0.2500000 0.7500000), wk = 0.0156250
k( 40) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0156250
k( 41) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0312500
k( 42) = ( 0.1250000 0.5000000 -0.5000000), wk = 0.0078125
k( 43) = ( -0.6250000 0.2500000 0.5000000), wk = 0.0312500
k( 44) = ( 0.2500000 0.5000000 -0.6250000), wk = 0.0312500
k( 45) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062
k( 46) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0156250
k( 47) = ( 0.5000000 0.0000000 -0.1250000), wk = 0.0156250
k( 48) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0156250
k( 49) = ( 0.6250000 0.0000000 -0.2500000), wk = 0.0156250
k( 50) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 51) = ( 0.7500000 -0.2500000 -0.1250000), wk = 0.0312500
k( 52) = ( 0.3750000 0.5000000 -0.5000000), wk = 0.0078125
k( 53) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0039062
k( 54) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0156250
k( 55) = ( 0.7500000 0.0000000 -0.1250000), wk = 0.0156250
k( 56) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0039062
Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 25.53 MB
Estimated total dynamical RAM > 204.25 MB
Check: negative core charge= -0.000051
Generating pointlists ...
new r_m : 0.3572 (alat units) 1.9362 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 15.9996, renormalised to 16.0000
STARTING HUBBARD OCCUPATIONS:
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 3.00000 3.00000 6.00000
eigenvalues:
0.200 0.200 0.200 0.200 0.200 1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
0.000 0.000 0.707 0.000 0.000 0.000 0.000 0.000 0.000 0.707
0.707 0.000 0.000 0.000 0.000 0.000 0.000 0.707 0.000 0.000
0.000 0.000 0.000 0.707 0.000 0.000 0.707 0.000 0.000 0.000
0.000 -0.707 0.000 0.000 0.000 0.707 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.707 0.000 0.000 0.000 0.707 0.000
0.000 0.000 -0.707 0.000 0.000 0.000 0.000 0.000 0.000 0.707
-0.707 0.000 0.000 0.000 0.000 0.000 0.000 0.707 0.000 0.000
0.000 0.000 0.000 -0.707 0.000 0.000 0.707 0.000 0.000 0.000
0.000 0.707 0.000 0.000 0.000 0.707 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.707 0.000 0.000 0.000 0.707 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000
0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.400
0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000 0.000
0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600 0.000
0.000 0.000 0.000 0.000 0.400 0.000 0.000 0.000 0.000 0.600
Atomic magnetic moment mx, my, mz = 4.000000 0.000000 0.000000
Number of occupied Hubbard levels = 6.0000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.480014 (integrated on a sphere of radius 0.357)
magnetization : 7.240007 0.000000 0.000000
magnetization/charge: 0.500000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 7.240007 90.000000 0.000000
==============================================================================
Atomic wfc used for Hubbard projectors are NOT orthogonalized
Starting wfcs are 26 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 3.33259 3.33259 6.66518
eigenvalues:
0.331 0.331 0.336 0.347 0.350 0.992 0.992 0.995 0.995 0.997
eigenvectors (columns):
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.005 0.661 -0.000 0.000 -0.251 -0.585 -0.005 0.000 0.000 0.398
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.500 0.002 0.500 -0.006 -0.004 -0.001 0.500 0.500 -0.006 0.005
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.005 -0.661 0.000 -0.000 0.251 -0.585 0.005 0.000 0.000 0.398
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.500 0.002 -0.500 -0.006 -0.004 0.001 0.500 0.500 0.006 -0.005
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.671 0.000 0.002 0.000 0.000 0.324 0.005 0.004 0.000 0.000
0.000 0.663 0.003 0.000 0.001 0.005 0.330 0.000 0.003 0.002
0.002 0.003 0.663 0.001 0.000 0.004 0.000 0.330 0.002 0.003
0.000 0.000 0.001 0.671 0.006 0.000 0.003 0.002 0.324 0.000
0.000 0.001 0.000 0.006 0.663 0.000 0.002 0.003 0.000 0.330
0.324 0.005 0.004 0.000 0.000 0.671 0.000 0.002 0.000 0.000
0.005 0.330 0.000 0.003 0.002 0.000 0.663 0.003 0.000 0.001
0.004 0.000 0.330 0.002 0.003 0.002 0.003 0.663 0.001 0.000
0.000 0.003 0.002 0.324 0.000 0.000 0.000 0.001 0.671 0.006
0.000 0.002 0.003 0.000 0.330 0.000 0.001 0.000 0.006 0.663
Atomic magnetic moment mx, my, mz = 3.276268 -0.000000 0.000000
Number of occupied Hubbard levels = 6.6652
total cpu time spent up to now is 1.8 secs
total energy = -254.19342650 Ry
estimated scf accuracy < 0.54177511 Ry
total magnetization = 3.58 -0.00 0.00 Bohr mag/cell
absolute magnetization = 3.61 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.39E-03, avg # of iterations = 1.8
total cpu time spent up to now is 2.7 secs
total energy = -254.27293463 Ry
estimated scf accuracy < 0.15706225 Ry
total magnetization = 3.01 0.00 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.82E-04, avg # of iterations = 2.1
total cpu time spent up to now is 3.6 secs
total energy = -254.30029173 Ry
estimated scf accuracy < 0.17662536 Ry
total magnetization = 2.69 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.84 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.82E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -254.33337102 Ry
estimated scf accuracy < 0.00393516 Ry
total magnetization = 2.44 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.61 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 4.8
total cpu time spent up to now is 5.6 secs
total energy = -254.33957811 Ry
estimated scf accuracy < 0.00394258 Ry
total magnetization = 2.15 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.35 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-05, avg # of iterations = 1.2
total cpu time spent up to now is 6.5 secs
total energy = -254.33986686 Ry
estimated scf accuracy < 0.00139727 Ry
total magnetization = 2.14 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.33 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.73E-06, avg # of iterations = 2.3
total cpu time spent up to now is 7.5 secs
total energy = -254.33922993 Ry
estimated scf accuracy < 0.00101597 Ry
total magnetization = 2.20 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.35 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.35E-06, avg # of iterations = 2.3
total cpu time spent up to now is 8.6 secs
total energy = -254.34128957 Ry
estimated scf accuracy < 0.00008138 Ry
total magnetization = 2.03 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.18 Bohr mag/cell
iteration # 9 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.09E-07, avg # of iterations = 4.5
total cpu time spent up to now is 9.7 secs
total energy = -254.34142172 Ry
estimated scf accuracy < 0.00006211 Ry
total magnetization = 1.99 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.13 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-07, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs
total energy = -254.34154736 Ry
estimated scf accuracy < 0.00002877 Ry
total magnetization = 1.96 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.09 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 2.0
total cpu time spent up to now is 11.7 secs
total energy = -254.34160937 Ry
estimated scf accuracy < 0.00001045 Ry
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 12 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.7 secs
total energy = -254.34164304 Ry
estimated scf accuracy < 0.00000384 Ry
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 13 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 1.9
total cpu time spent up to now is 13.7 secs
total energy = -254.34164625 Ry
estimated scf accuracy < 0.00000067 Ry
total magnetization = 1.95 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 14 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-09, avg # of iterations = 2.9
total cpu time spent up to now is 14.7 secs
total energy = -254.34165103 Ry
estimated scf accuracy < 0.00000113 Ry
total magnetization = 1.95 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -254.34165255 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.30E-10, avg # of iterations = 3.2
total cpu time spent up to now is 16.8 secs
total energy = -254.34165293 Ry
estimated scf accuracy < 0.00000018 Ry
total magnetization = 1.94 0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 17 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.30E-10, avg # of iterations = 2.4
total cpu time spent up to now is 17.9 secs
total energy = -254.34165357 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 18 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 2.0
total cpu time spent up to now is 18.9 secs
total energy = -254.34165382 Ry
estimated scf accuracy < 6.5E-09 Ry
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 19 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.05E-11, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
total energy = -254.34165384 Ry
estimated scf accuracy < 2.9E-10 Ry
total magnetization = 1.94 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 20 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-12, avg # of iterations = 4.0
total cpu time spent up to now is 21.1 secs
total energy = -254.34165384 Ry
estimated scf accuracy < 1.5E-10 Ry
total magnetization = 1.94 0.00 -0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 21 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.29E-13, avg # of iterations = 2.1
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 14.425288 (integrated on a sphere of radius 0.357)
magnetization : 1.989532 -0.000000 0.000000
magnetization/charge: 0.137920 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 1.989532 90.000000 0.000000
==============================================================================
total cpu time spent up to now is 22.1 secs
End of self-consistent calculation
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 3.59459 3.59459 7.18919
eigenvalues:
0.292 0.293 0.662 0.680 0.701 0.861 0.866 0.871 0.981 0.981
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.055 0.063 0.702 -0.000 0.068 -0.703 0.000 -0.034 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.058 -0.034 -0.498 0.050 0.500 -0.496 -0.044 -0.497 -0.002 0.005
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.055 0.063 -0.702 0.000 -0.068 -0.703 0.000 -0.034 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.058 -0.034 0.498 0.050 -0.500 -0.496 0.044 -0.497 0.002 -0.005
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.640 0.023 0.011 0.000 0.000 0.341 0.025 0.016 0.000 0.001
0.023 0.771 0.012 0.013 0.008 0.025 0.089 0.001 0.014 0.011
0.011 0.012 0.772 0.006 0.001 0.016 0.001 0.093 0.009 0.012
0.000 0.013 0.006 0.640 0.028 0.000 0.014 0.009 0.341 0.026
0.000 0.008 0.001 0.028 0.771 0.001 0.011 0.012 0.026 0.089
0.341 0.025 0.016 0.000 0.001 0.640 0.023 0.011 0.000 0.000
0.025 0.089 0.001 0.014 0.011 0.023 0.771 0.012 0.013 0.008
0.016 0.001 0.093 0.009 0.012 0.011 0.012 0.772 0.006 0.001
0.000 0.014 0.009 0.341 0.026 0.000 0.013 0.006 0.640 0.028
0.001 0.011 0.012 0.026 0.089 0.000 0.008 0.001 0.028 0.771
Atomic magnetic moment mx, my, mz = 1.905738 -0.000000 0.000000
Number of occupied Hubbard levels = 7.1892
k = 0.0000 0.0000 0.1250 ( 631 PWs) bands (ev):
-70.5303 -68.0601 -37.0750 -36.6231 -35.8679 -34.2075 -33.7699 -33.4251
9.4570 9.5943 15.4849 15.5235 15.5578 15.6386 15.7511 16.4260
16.4826 16.6079 19.5440 19.7788 40.1912 40.2301 41.4328 41.5808
k = 0.0000-0.1250 0.2500 ( 627 PWs) bands (ev):
-70.5127 -68.0407 -37.1227 -36.6574 -35.9161 -34.2629 -33.8089 -33.4774
10.6093 10.7881 14.9961 15.2815 15.6916 15.8908 16.1526 16.1813
16.4620 17.2365 19.1560 19.8697 35.8005 36.1964 39.1263 39.2956
k = 0.0000-0.2500 0.3750 ( 621 PWs) bands (ev):
-70.4868 -68.0154 -37.1960 -36.7059 -35.9777 -34.3513 -33.8625 -33.5381
12.1797 12.6561 14.7376 14.9005 15.6784 16.0144 16.2846 16.4475
17.2076 18.3366 19.0063 19.9659 30.1137 30.8055 36.7591 36.9567
k = 0.0000-0.3750 0.5000 ( 624 PWs) bands (ev):
-70.4681 -67.9983 -37.2518 -36.7407 -36.0166 -34.4203 -33.8996 -33.5732
12.5474 13.7411 14.6440 15.3002 15.3730 16.1102 17.3898 17.9234
17.9808 19.1222 19.2380 20.2218 25.4507 26.4753 35.4165 35.5805
k =-0.1250 0.1250 0.1250 ( 630 PWs) bands (ev):
-70.5207 -68.0510 -37.0967 -36.6475 -35.8883 -34.2333 -33.7991 -33.4463
10.0668 10.1959 15.2174 15.2415 15.6798 15.7515 16.0737 16.2161
16.3219 17.1208 19.5962 19.6183 38.3071 38.3335 38.4977 38.5225
k =-0.1250-0.1250 0.3750 ( 614 PWs) bands (ev):
-70.4917 -68.0178 -37.1760 -36.7052 -35.9660 -34.3243 -33.8665 -33.5280
11.9766 12.3524 14.3814 15.2466 15.8177 16.0759 16.1274 16.1830
17.0585 18.1106 18.7470 20.0517 33.0474 33.6190 34.0062 34.4630
k =-0.1250-0.2500 0.5000 ( 625 PWs) bands (ev):
-70.4696 -67.9969 -37.2359 -36.7475 -36.0166 -34.3960 -33.9129 -33.5781
12.9413 13.9493 14.1566 15.0223 15.7005 16.1098 16.3152 16.8878
18.6226 18.8181 19.1769 20.5802 27.9704 28.7589 31.8136 32.3336
k =-0.1250 0.6250-0.3750 ( 624 PWs) bands (ev):
-70.4599 -67.9884 -37.2610 -36.7654 -36.0362 -34.4269 -33.9322 -33.5966
12.9099 14.3551 14.5621 14.7213 15.5493 16.1627 16.7784 17.4717
18.9253 19.4161 20.5598 21.8164 24.6637 25.7400 31.1306 31.6413
k =-0.2500 0.2500 0.1250 ( 623 PWs) bands (ev):
-70.4978 -68.0291 -37.1520 -36.7046 -35.9357 -34.2985 -33.8694 -33.4924
11.6439 11.8071 14.7598 14.8787 15.7634 15.7926 15.9343 16.0486
17.0862 18.1807 19.3607 19.7512 32.9744 33.4978 36.0213 36.3060
k =-0.2500 0.7500-0.3750 ( 623 PWs) bands (ev):
-70.4564 -67.9837 -37.2546 -36.7900 -36.0389 -34.4153 -33.9699 -33.5994
13.6342 13.7074 14.6463 14.8816 15.7192 16.0587 16.5505 16.9958
18.9110 19.2830 21.7824 22.9802 26.0929 26.9879 27.3669 28.0222
k =-0.3750 0.3750 0.1250 ( 626 PWs) bands (ev):
-70.4755 -68.0068 -37.2116 -36.7600 -35.9808 -34.3682 -33.9402 -33.5318
12.7238 13.4650 14.5879 15.3399 15.4470 15.8459 16.2389 16.3874
18.3736 19.3018 19.5292 19.8958 27.6056 28.4071 34.3568 34.6228
k =-0.3750 0.2500 0.2500 ( 628 PWs) bands (ev):
-70.4784 -68.0098 -37.1986 -36.7541 -35.9767 -34.3540 -33.9310 -33.5347
13.1632 13.4666 14.2722 14.7954 15.5303 15.5498 15.9572 16.0119
18.5565 19.3763 19.5857 20.0092 30.5287 31.1268 31.2990 31.8105
k = 0.5000-0.5000 0.1250 ( 624 PWs) bands (ev):
-70.4662 -67.9973 -37.2372 -36.7823 -35.9987 -34.3980 -33.9693 -33.5465
12.7321 13.8767 14.4785 15.1801 15.8682 16.1597 16.7134 17.1894
19.3227 19.6196 19.9523 20.4730 24.5744 25.6809 33.7477 33.9899
k = 0.5000-0.6250 0.2500 ( 621 PWs) bands (ev):
-70.4652 -67.9942 -37.2304 -36.7848 -36.0102 -34.3910 -33.9716 -33.5703
13.4754 14.3562 14.4061 15.0907 15.2311 15.9988 16.1582 16.2592
19.4534 19.8203 20.8429 21.8543 25.9694 26.8122 29.7535 30.2906
k = 0.3750-0.6250 0.3750 ( 619 PWs) bands (ev):
-70.4611 -67.9880 -37.2389 -36.7875 -36.0297 -34.4025 -33.9716 -33.5983
14.1428 14.3686 14.4157 14.7080 15.5137 15.6026 16.2793 16.3242
19.6168 19.6827 24.2135 24.2344 25.0492 25.0552 26.5626 27.2786
k = 0.0000 0.0000 0.3750 ( 615 PWs) bands (ev):
-70.4984 -68.0194 -37.1606 -36.6914 -35.9603 -34.3041 -33.8489 -33.5274
11.5149 11.9486 14.5052 15.6687 15.6750 16.2112 16.2883 16.5681
16.6009 17.2638 18.3187 20.1300 35.8929 36.3624 36.9055 36.9108
k = 0.0000-0.1250 0.5000 ( 624 PWs) bands (ev):
-70.4744 -67.9950 -37.2207 -36.7403 -36.0174 -34.3722 -33.9047 -33.5857
12.6142 13.6995 13.8188 15.5433 15.9740 16.4147 16.5436 17.1084
17.3918 17.9895 18.2100 20.4196 30.9501 31.6125 34.3570 34.7956
k = 0.0000-0.2500 0.6250 ( 619 PWs) bands (ev):
-70.4550 -67.9800 -37.2665 -36.7751 -36.0530 -34.4265 -33.9429 -33.6186
12.7869 13.7484 14.7003 15.3566 16.0410 16.2080 16.5537 17.8912
18.3332 19.1480 20.0349 21.6874 25.9488 26.8725 32.7669 33.1736
k =-0.1250-0.1250 0.6250 ( 626 PWs) bands (ev):
-70.4535 -67.9758 -37.2604 -36.7900 -36.0566 -34.4161 -33.9643 -33.6246
13.0006 13.1849 15.0089 15.5325 16.1319 16.4595 16.6869 17.4277
18.0401 18.8600 19.9383 21.6445 28.8480 29.4360 29.6366 29.9934
k =-0.1250 0.7500-0.2500 ( 625 PWs) bands (ev):
-70.4441 -67.9685 -37.2785 -36.8082 -36.0731 -34.4378 -33.9842 -33.6413
12.8641 13.1834 15.3322 15.5339 16.1057 16.3272 16.7841 17.6891
18.3883 19.0780 22.9239 24.0214 25.1099 26.0343 28.4772 29.0781
k = 0.6250-0.6250 0.3750 ( 625 PWs) bands (ev):
-70.4675 -67.9961 -37.2256 -36.7709 -36.0146 -34.3892 -33.9490 -33.5863
14.3333 14.3493 14.4832 14.7918 15.1434 15.1758 15.9429 16.0007
19.8053 19.8349 20.8638 21.8513 28.9106 28.9581 29.4919 29.5392
k = 0.5000-0.5000 0.3750 ( 634 PWs) bands (ev):
-70.4639 -67.9892 -37.2304 -36.7855 -36.0287 -34.3945 -33.9690 -33.6074
14.1851 14.4324 14.8787 14.9795 15.0827 15.5344 15.8939 16.0231
19.8419 19.9765 23.5613 24.2900 25.2982 26.0914 28.3918 28.9458
k = 0.0000 0.0000 0.6250 ( 627 PWs) bands (ev):
-70.4530 -67.9713 -37.2595 -36.7897 -36.0665 -34.4124 -33.9625 -33.6409
12.6968 13.0442 14.9486 16.3438 16.4132 16.5896 17.2270 17.3779
17.4148 18.2656 19.2253 21.2166 31.4536 31.4592 31.9042 31.9055
k = 0.0000-0.1250 0.7500 ( 633 PWs) bands (ev):
-70.4361 -67.9572 -37.2899 -36.8251 -36.0958 -34.4484 -34.0022 -33.6720
12.4866 12.6063 15.5072 15.8726 16.6113 16.7820 17.5544 17.8330
18.0092 19.0276 22.3892 23.4683 27.1165 27.7661 29.6874 30.0340
k =-0.1250 0.8750-0.1250 ( 637 PWs) bands (ev):
-70.4287 -67.9499 -37.2964 -36.8519 -36.1032 -34.4591 -34.0311 -33.6823
12.3108 12.3160 15.5919 15.6241 16.6901 17.5800 17.6569 17.7258
18.8493 18.8910 25.7363 25.8032 26.4244 26.4869 26.8984 27.3482
k = 0.0000 0.0000 0.8750 ( 642 PWs) bands (ev):
-70.4224 -67.9423 -37.3085 -36.8613 -36.1191 -34.4727 -34.0425 -33.7019
12.0200 12.0317 15.3891 15.4592 17.5921 17.6332 17.8022 18.7565
18.8041 19.0146 25.1660 25.6975 27.6680 27.6751 27.9558 27.9573
k = 0.1250 0.0000 0.0000 ( 631 PWs) bands (ev):
-70.5303 -68.0601 -37.0712 -36.6309 -35.8631 -34.2042 -33.7793 -33.4199
9.4570 9.5943 15.4881 15.5001 15.5786 15.6621 15.7281 16.3897
16.5400 16.5863 19.5384 19.7840 40.1893 40.2313 41.5719 41.5886
k =-0.1250 0.2500 0.0000 ( 627 PWs) bands (ev):
-70.5127 -68.0407 -37.1193 -36.6644 -35.9118 -34.2587 -33.8195 -33.4716
10.6095 10.7879 14.9979 15.2755 15.7117 15.8759 16.1158 16.2350
16.4393 17.2418 19.1551 19.8702 35.8010 36.1954 39.1283 39.2936
k = 0.2500 0.0000-0.1250 ( 627 PWs) bands (ev):
-70.5127 -68.0407 -37.1103 -36.6826 -35.9007 -34.2507 -33.8413 -33.4596
10.6094 10.7878 14.9967 15.2789 15.7194 15.8711 16.1123 16.2278
16.4448 17.2434 19.1492 19.8748 35.8010 36.1953 39.1289 39.2930
k =-0.2500 0.3750 0.0000 ( 621 PWs) bands (ev):
-70.4867 -68.0155 -37.1855 -36.7280 -35.9646 -34.3355 -33.8995 -33.5184
12.1819 12.6540 14.7374 14.8965 15.6877 16.0280 16.2610 16.4492
17.2083 18.3406 19.0047 19.9661 30.1149 30.8035 36.7610 36.9552
k = 0.3750 0.0000-0.2500 ( 621 PWs) bands (ev):
-70.4867 -68.0155 -37.1768 -36.7457 -35.9537 -34.3278 -33.9196 -33.5079
12.1816 12.6532 14.7329 14.9050 15.6866 16.0238 16.2638 16.4536
17.2042 18.3395 19.0014 19.9700 30.1149 30.8035 36.7615 36.9546
k =-0.3750 0.5000 0.0000 ( 624 PWs) bands (ev):
-70.4679 -67.9985 -37.2351 -36.7761 -35.9958 -34.3936 -33.9599 -33.5418
12.5525 13.7348 14.6378 15.3007 15.3805 16.1082 17.3889 17.9168
17.9951 19.0994 19.2555 20.2220 25.4539 26.4714 35.4182 35.5795
k = 0.5000 0.0000-0.3750 ( 624 PWs) bands (ev):
-70.4679 -67.9985 -37.2316 -36.7830 -35.9914 -34.3906 -33.9676 -33.5379
12.5524 13.7337 14.6385 15.3028 15.3802 16.1063 17.3972 17.9239
17.9794 19.0878 19.2669 20.2232 25.4538 26.4715 35.4184 35.5793
k = 0.3750-0.1250-0.1250 ( 614 PWs) bands (ev):
-70.4917 -68.0178 -37.1584 -36.7408 -35.9444 -34.3074 -33.9105 -33.5045
11.9760 12.3516 14.3826 15.2475 15.8296 16.0660 16.1385 16.1704
17.0593 18.1094 18.7415 20.0565 33.0472 33.6189 34.0070 34.4620
k =-0.2500 0.5000-0.1250 ( 625 PWs) bands (ev):
-70.4695 -67.9970 -37.2285 -36.7629 -36.0076 -34.3844 -33.9394 -33.5641
12.9441 13.9522 14.1489 15.0193 15.7110 16.0916 16.3284 16.8879
18.6273 18.8126 19.1768 20.5808 27.9720 28.7565 31.8130 32.3347
k = 0.5000-0.1250-0.2500 ( 625 PWs) bands (ev):
-70.4695 -67.9970 -37.2162 -36.7876 -35.9925 -34.3728 -33.9686 -33.5491
12.9433 13.9455 14.1546 15.0235 15.7071 16.0894 16.3400 16.8820
18.6506 18.7722 19.1888 20.5838 27.9718 28.7567 31.8136 32.3337
k = 0.6250-0.3750-0.1250 ( 624 PWs) bands (ev):
-70.4598 -67.9885 -37.2460 -36.7964 -36.0178 -34.4054 -33.9816 -33.5711
12.9140 14.3524 14.5586 14.7163 15.5576 16.1485 16.7973 17.4707
18.9131 19.4246 20.5573 21.8177 24.6673 25.7358 31.1302 31.6421
k = 0.1250-0.2500 0.2500 ( 623 PWs) bands (ev):
-70.4978 -68.0290 -37.1600 -36.6881 -35.9456 -34.3087 -33.8447 -33.5056
11.6431 11.8082 14.7590 14.8799 15.7491 15.7881 15.9486 16.0533
17.0866 18.1786 19.3648 19.7477 32.9737 33.4991 36.0204 36.3064
k =-0.3750-0.2500 0.7500 ( 623 PWs) bands (ev):
-70.4563 -67.9838 -37.2462 -36.8068 -36.0289 -34.4055 -33.9928 -33.5877
13.6401 13.7019 14.6480 14.8780 15.7163 16.0562 16.5651 16.9905
18.9007 19.2908 21.7816 22.9812 26.0933 26.9870 27.3671 28.0222
k = 0.1250-0.3750 0.3750 ( 626 PWs) bands (ev):
-70.4756 -68.0066 -37.2260 -36.7298 -35.9986 -34.3905 -33.8895 -33.5582
12.7191 13.4710 14.5928 15.3379 15.4398 15.8412 16.2457 16.3892
18.3692 19.3198 19.5163 19.8938 27.6038 28.4097 34.3559 34.6232
k = 0.2500 0.2500-0.3750 ( 628 PWs) bands (ev):
-70.4785 -68.0097 -37.2064 -36.7380 -35.9864 -34.3643 -33.9068 -33.5473
13.1626 13.4683 14.2709 14.7968 15.5137 15.5648 15.9408 16.0286
18.5523 19.3941 19.5772 20.0041 30.5284 31.1301 31.2950 31.8119
k = 0.1250 0.5000-0.5000 ( 624 PWs) bands (ev):
-70.4664 -67.9971 -37.2536 -36.7476 -36.0191 -34.4257 -33.9081 -33.5779
12.7263 13.8844 14.4849 15.1729 15.8628 16.1670 16.7125 17.1870
19.3131 19.6204 19.9716 20.4631 24.5702 25.6855 33.7468 33.9902
k =-0.6250 0.2500 0.5000 ( 621 PWs) bands (ev):
-70.4652 -67.9942 -37.2336 -36.7784 -36.0140 -34.3954 -33.9616 -33.5752
13.4754 14.3728 14.3887 15.0901 15.2340 15.9971 16.1516 16.2656
19.4536 19.8206 20.8436 21.8533 25.9695 26.8121 29.7531 30.2912
k = 0.2500 0.5000-0.6250 ( 621 PWs) bands (ev):
-70.4652 -67.9941 -37.2407 -36.7636 -36.0226 -34.4080 -33.9340 -33.5894
13.4701 14.3574 14.4158 15.0954 15.2233 15.9977 16.1471 16.2681
19.4536 19.8196 20.8469 21.8511 25.9674 26.8150 29.7536 30.2902
k = 0.3750 0.0000 0.0000 ( 615 PWs) bands (ev):
-70.4984 -68.0194 -37.1377 -36.7370 -35.9327 -34.2853 -33.9011 -33.4989
11.5142 11.9481 14.5058 15.6418 15.7173 16.2163 16.2795 16.5005
16.6634 17.2612 18.3109 20.1349 35.8933 36.3615 36.8514 36.9839
k =-0.1250 0.5000 0.0000 ( 624 PWs) bands (ev):
-70.4743 -67.9951 -37.2174 -36.7471 -36.0134 -34.3674 -33.9163 -33.5793
12.6148 13.6993 13.8193 15.5353 15.9788 16.4122 16.5513 17.1034
17.3970 17.9830 18.2131 20.4197 30.9514 31.6103 34.3539 34.7998
k = 0.5000 0.0000-0.1250 ( 624 PWs) bands (ev):
-70.4744 -67.9951 -37.1938 -36.7938 -35.9854 -34.3498 -33.9652 -33.5530
12.6131 13.6964 13.8205 15.5450 15.9772 16.4031 16.5750 17.0994
17.3905 17.9389 18.2450 20.4236 30.9509 31.6109 34.3547 34.7983
k =-0.2500 0.6250 0.0000 ( 619 PWs) bands (ev):
-70.4549 -67.9801 -37.2552 -36.7986 -36.0391 -34.4118 -33.9784 -33.5996
12.7899 13.7461 14.7054 15.3454 16.0251 16.1970 16.5943 17.9015
18.3062 19.1565 20.0352 21.6874 25.9511 26.8693 32.7643 33.1769
k = 0.6250 0.0000-0.2500 ( 619 PWs) bands (ev):
-70.4550 -67.9801 -37.2456 -36.8175 -36.0276 -34.4050 -33.9971 -33.5897
12.7893 13.7466 14.6981 15.3582 16.0211 16.1942 16.6014 17.8993
18.2966 19.1620 20.0351 21.6884 25.9508 26.8697 32.7647 33.1762
k = 0.6250-0.1250-0.1250 ( 626 PWs) bands (ev):
-70.4535 -67.9759 -37.2409 -36.8288 -36.0334 -34.4014 -34.0048 -33.6028
12.9989 13.1866 14.9975 15.5481 16.1189 16.4697 16.7046 17.4190
18.0162 18.8730 19.9380 21.6458 28.8466 29.4479 29.6230 29.9963
k = 0.7500-0.2500-0.1250 ( 625 PWs) bands (ev):
-70.4441 -67.9685 -37.2694 -36.8266 -36.0621 -34.4291 -34.0067 -33.6292
12.8666 13.1811 15.3520 15.5139 16.0669 16.3547 16.8097 17.6810
18.3722 19.0880 22.9238 24.0218 25.1117 26.0316 28.4763 29.0797
k = 0.3750 0.5000-0.5000 ( 634 PWs) bands (ev):
-70.4639 -67.9892 -37.2334 -36.7795 -36.0321 -34.4004 -33.9563 -33.6139
14.1775 14.4371 14.8786 15.0133 15.0576 15.5282 15.8888 16.0284
19.8401 19.9784 23.5638 24.2871 25.2954 26.0951 28.3925 28.9433
k = 0.6250 0.0000 0.0000 ( 627 PWs) bands (ev):
-70.4530 -67.9713 -37.2335 -36.8404 -36.0365 -34.3966 -34.0099 -33.6146
12.6944 13.0465 14.9367 16.3379 16.4134 16.7245 17.0939 17.3075
17.4760 18.2896 19.2248 21.2186 31.3898 31.5515 31.8107 31.9701
k =-0.1250 0.7500 0.0000 ( 633 PWs) bands (ev):
-70.4361 -67.9572 -37.2859 -36.8333 -36.0909 -34.4450 -34.0116 -33.6668
12.4895 12.6034 15.5222 15.8473 16.5775 16.8446 17.5423 17.8361
17.9938 19.0336 22.3896 23.4680 27.1184 27.7631 29.6852 30.0372
k = 0.7500 0.0000-0.1250 ( 633 PWs) bands (ev):
-70.4361 -67.9572 -37.2748 -36.8549 -36.0780 -34.4390 -34.0303 -33.6563
12.4885 12.6044 15.4975 15.8795 16.5790 16.8489 17.5335 17.8220
17.9963 19.0408 22.3900 23.4678 27.1172 27.7647 29.6850 30.0369
k = 0.8750 0.0000 0.0000 ( 642 PWs) bands (ev):
-70.4224 -67.9423 -37.3037 -36.8708 -36.1135 -34.4705 -34.0501 -33.6975
12.0231 12.0286 15.3744 15.4738 17.6095 17.6654 17.7520 18.7046
18.8543 19.0171 25.1679 25.6950 27.6147 27.7805 27.8481 28.0135
the Fermi energy is 17.4782 ev
! total energy = -254.34165384 Ry
estimated scf accuracy < 2.9E-11 Ry
smearing contrib. (-TS) = -0.00007447 Ry
internal energy E=F+TS = -254.34157936 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -114.26227131 Ry
hartree contribution = 66.59398036 Ry
xc contribution = -34.78910964 Ry
ewald contribution = -171.88999319 Ry
Hubbard energy = 0.00581442 Ry
total magnetization = 1.94 -0.00 0.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
convergence has been achieved in 21 iterations
Writing all to output data dir /scratch/timrov/QE_gitlab/tmp6/q-e/tempdir/Fe.save/
init_run : 0.44s CPU 0.52s WALL ( 1 calls)
electrons : 19.24s CPU 21.46s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.26s CPU 0.29s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.11s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 13.51s CPU 15.20s WALL ( 21 calls)
sum_band : 4.66s CPU 5.16s WALL ( 21 calls)
v_of_rho : 0.09s CPU 0.10s WALL ( 22 calls)
newd : 0.99s CPU 1.00s WALL ( 22 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.10s WALL ( 2464 calls)
init_us_2:cp : 0.09s CPU 0.10s WALL ( 2464 calls)
cegterg : 12.70s CPU 14.33s WALL ( 1176 calls)
Called by *egterg:
cdiaghg : 2.01s CPU 2.22s WALL ( 4165 calls)
h_psi : 9.65s CPU 10.93s WALL ( 4221 calls)
s_psi : 0.35s CPU 0.39s WALL ( 4277 calls)
g_psi : 0.04s CPU 0.05s WALL ( 2989 calls)
Called by h_psi:
h_psi:calbec : 0.22s CPU 0.26s WALL ( 4221 calls)
vloc_psi : 8.42s CPU 9.51s WALL ( 4221 calls)
add_vuspsi : 0.38s CPU 0.44s WALL ( 4221 calls)
vhpsi : 0.59s CPU 0.67s WALL ( 4221 calls)
General routines
calbec : 0.30s CPU 0.35s WALL ( 5453 calls)
fft : 0.05s CPU 0.11s WALL ( 800 calls)
ffts : 0.01s CPU 0.01s WALL ( 172 calls)
fftw : 8.98s CPU 10.18s WALL ( 334772 calls)
interpolate : 0.01s CPU 0.01s WALL ( 88 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
Hubbard U routines
new_ns_nc : 0.27s CPU 0.29s WALL ( 21 calls)
vhpsi : 0.59s CPU 0.67s WALL ( 4221 calls)
PWSCF : 19.96s CPU 22.33s WALL
This run was terminated on: 13: 0:32 23Feb2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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