[QE-users] Finite ferroelectric polarization in a centrosymmetric crystal structure
Fabio Caruso
caruso at physik.uni-kiel.de
Fri Feb 9 09:46:53 CET 2024
Dear QE Community,
I am trying to compute the ferroelectric polarization for a perovskite-like crystal structure based on the modern theory of polarization using pw.x (option "lberry = .true.").
As a test, I have run a calculation for a centro-symmetric crystal structure. From symmetry, one expects a vanishing ferroelectric polarizaiton in this case. The calculation indeed leads to vanishing electronic polarization, however the ionic contribution does not vanish.
The ionic contribution to the polarization is broken down as follows:
========================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Sc 11.000 0.0000 0.0000 0.0000 0.00000 (mod 1)
2 V 13.000 1.0000 1.0000 1.0000 -0.50000 (mod 1)
3 O 6.000 0.0000 0.0000 -0.5000 0.50000 (mod 2)
4 O 6.000 0.0000 0.0000 0.5000 -0.50000 (mod 2)
5 O 6.000 0.0000 0.5000 0.0000 0.50000 (mod 2)
6 O 6.000 0.0000 -0.5000 0.0000 -0.50000 (mod 2)
7 O 6.000 -0.5000 0.0000 0.0000 0.50000 (mod 2)
8 O 6.000 0.5000 0.0000 0.0000 -0.50000 (mod 2)
9 Sr 10.000 0.5000 0.5000 0.5000 0.50000 (mod 2)
10 Sr 10.000 -0.5000 -0.5000 -0.5000 -0.50000 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.50000 (mod 1)
========================================================
For the isostructural compound PbTiO3 (paraelectric + centrosymmetric), on the other hand, the ionic polarization vanishes correctly:
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Ti 12.000 0.0000 0.0000 0.0000 0.00000 (mod 2)
2 Ti 12.000 1.0000 1.0000 1.0000 0.00000 (mod 2)
3 O 6.000 0.0000 0.0000 -0.5000 0.50000 (mod 2)
4 O 6.000 0.0000 0.0000 0.5000 -0.50000 (mod 2)
5 O 6.000 0.0000 0.5000 0.0000 0.50000 (mod 2)
6 O 6.000 0.0000 -0.5000 0.0000 -0.50000 (mod 2)
7 O 6.000 -0.5000 0.0000 0.0000 0.50000 (mod 2)
8 O 6.000 0.5000 0.0000 0.0000 -0.50000 (mod 2)
9 Pb 14.000 0.5000 0.5000 0.5000 -0.50000 (mod 2)
10 Pb 14.000 -0.5000 -0.5000 -0.5000 0.50000 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.00000 (mod 2)
============================================================================
In the 2 examples above, I used the same geometry and replaced the elements (Sr -> Pb , Sc -> Ti, V -> Ti). The results make me suspect that there might be some issues with the treatment of the ionic polarization for elements with odd atomic number, and the definition of the polarization modulo in bp_c_phase.f90 (Or perhaps I am doing some more fundamental error?).
I append below the input/output for the problematic case.
Thanks in advance to anybody interested into this.
Sincerely,
Fabio Caruso
--
Fabio Caruso, Prof. Dr.
Institute for Theoretical Physics & Astrophysics
Christian-Albrechts-Universität zu Kiel
https://www.physik.uni-kiel.de/go/caruso
-------------- next part --------------
Program PWSCF v.7.1 starts on 8Feb2024 at 16:25:34
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 128 processors
MPI processes distributed on 4 nodes
241064 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card ION_DYNAMICS= 'BFGS' ignored
Warning: card UPSCALE = 1 ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'BFGS' ignored
Warning: card !CELL_DOFREE = 'XYZ' ignored
Warning: card PRESS_CONV_THR = 0.01 ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./out/prefix.save/
Atomic positions from file used, from input discarded
R & G space division: proc/nbgrp/npool/nimage = 128
WARNING: too many processors for an effective parallelization!
wavefunctions fft division: task group distribution
#TG x Z-proc = 16 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 30 14 4 1227 406 60
Max 31 15 5 1231 412 64
Sum 3853 1843 517 157405 52201 7991
Using Pencil Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.4666 a.u.
unit-cell volume = 832.5410 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 80.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 500.0000 Ry
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.466640 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) = ( 1.000000 0.000000 1.000000 )
a(2) = ( 1.000000 1.000000 0.000000 )
a(3) = ( 0.000000 1.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.500000 -0.500000 0.500000 )
b(2) = ( 0.500000 0.500000 -0.500000 )
b(3) = ( -0.500000 0.500000 0.500000 )
PseudoPot. # 1 for Sc read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/Sc.pbe_v1.uspp.f.upf
MD5 check sum: db30a2753ba66ef00f23801d899b7e7f
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 849 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 2 for V read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/V.pbe_v1.4.uspp.f.upf
MD5 check sum: 22b79981416ebb76fdaf5b1b8640f6fb
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 853 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
PseudoPot. # 3 for O read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/O.pbe_v1.2.uspp.f.upf
MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
0.900 0.900
PseudoPot. # 4 for Sr read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/Sr.pbe_v1.uspp.f.upf
MD5 check sum: 6b418c05fbe9db5448babca5e47b7a5b
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400
1.400 1.400
atomic species valence mass pseudopotential
Sc 11.00 44.95600 Sc( 1.00)
V 13.00 50.94200 V ( 1.00)
O 6.00 15.99900 O ( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Sc tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 V tau( 2) = ( 1.0000000 1.0000000 1.0000000 )
3 O tau( 3) = ( 0.0000000 0.0000000 -0.5000000 )
4 O tau( 4) = ( 0.0000000 0.0000000 0.5000000 )
5 O tau( 5) = ( 0.0000000 0.5000000 0.0000000 )
6 O tau( 6) = ( 0.0000000 -0.5000000 0.0000000 )
7 O tau( 7) = ( -0.5000000 0.0000000 0.0000000 )
8 O tau( 8) = ( 0.5000000 0.0000000 0.0000000 )
9 Sr tau( 9) = ( 0.5000000 0.5000000 0.5000000 )
10 Sr tau( 10) = ( -0.5000000 -0.5000000 -0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Sc tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 V tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( -0.2500000 0.2500000 -0.2500000 )
4 O tau( 4) = ( 0.2500000 -0.2500000 0.2500000 )
5 O tau( 5) = ( -0.2500000 0.2500000 0.2500000 )
6 O tau( 6) = ( 0.2500000 -0.2500000 -0.2500000 )
7 O tau( 7) = ( -0.2500000 -0.2500000 0.2500000 )
8 O tau( 8) = ( 0.2500000 0.2500000 -0.2500000 )
9 Sr tau( 9) = ( 0.2500000 0.2500000 0.2500000 )
10 Sr tau( 10) = ( -0.2500000 -0.2500000 -0.2500000 )
number of k points= 96
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.3125000 -0.2500000), wk = 0.0156250
k( 2) = ( -0.1785714 0.2410714 -0.1785714), wk = 0.0156250
k( 3) = ( -0.1071429 0.1696429 -0.1071429), wk = 0.0156250
k( 4) = ( -0.0357143 0.0982143 -0.0357143), wk = 0.0156250
k( 5) = ( 0.0357143 0.0267857 0.0357143), wk = 0.0156250
k( 6) = ( 0.1071429 -0.0446429 0.1071429), wk = 0.0156250
k( 7) = ( 0.1785714 -0.1160714 0.1785714), wk = 0.0156250
k( 8) = ( 0.2500000 -0.1875000 0.2500000), wk = 0.0156250
k( 9) = ( -0.3125000 0.3750000 -0.1875000), wk = 0.0312500
k( 10) = ( -0.2410714 0.3035714 -0.1160714), wk = 0.0312500
k( 11) = ( -0.1696429 0.2321429 -0.0446429), wk = 0.0312500
k( 12) = ( -0.0982143 0.1607143 0.0267857), wk = 0.0312500
k( 13) = ( -0.0267857 0.0892857 0.0982143), wk = 0.0312500
k( 14) = ( 0.0446429 0.0178571 0.1696429), wk = 0.0312500
k( 15) = ( 0.1160714 -0.0535714 0.2410714), wk = 0.0312500
k( 16) = ( 0.1875000 -0.1250000 0.3125000), wk = 0.0312500
k( 17) = ( -0.3750000 0.4375000 -0.1250000), wk = 0.0312500
k( 18) = ( -0.3035714 0.3660714 -0.0535714), wk = 0.0312500
k( 19) = ( -0.2321429 0.2946429 0.0178571), wk = 0.0312500
k( 20) = ( -0.1607143 0.2232143 0.0892857), wk = 0.0312500
k( 21) = ( -0.0892857 0.1517857 0.1607143), wk = 0.0312500
k( 22) = ( -0.0178571 0.0803571 0.2321429), wk = 0.0312500
k( 23) = ( 0.0535714 0.0089286 0.3035714), wk = 0.0312500
k( 24) = ( 0.1250000 -0.0625000 0.3750000), wk = 0.0312500
k( 25) = ( -0.4375000 0.5000000 -0.0625000), wk = 0.0156250
k( 26) = ( -0.3660714 0.4285714 0.0089286), wk = 0.0156250
k( 27) = ( -0.2946429 0.3571429 0.0803571), wk = 0.0156250
k( 28) = ( -0.2232143 0.2857143 0.1517857), wk = 0.0156250
k( 29) = ( -0.1517857 0.2142857 0.2232143), wk = 0.0156250
k( 30) = ( -0.0803571 0.1428571 0.2946429), wk = 0.0156250
k( 31) = ( -0.0089286 0.0714286 0.3660714), wk = 0.0156250
k( 32) = ( 0.0625000 0.0000000 0.4375000), wk = 0.0156250
k( 33) = ( 0.0000000 0.0625000 -0.5000000), wk = 0.0156250
k( 34) = ( 0.0714286 -0.0089286 -0.4285714), wk = 0.0156250
k( 35) = ( 0.1428571 -0.0803571 -0.3571429), wk = 0.0156250
k( 36) = ( 0.2142857 -0.1517857 -0.2857143), wk = 0.0156250
k( 37) = ( 0.2857143 -0.2232143 -0.2142857), wk = 0.0156250
k( 38) = ( 0.3571429 -0.2946429 -0.1428571), wk = 0.0156250
k( 39) = ( 0.4285714 -0.3660714 -0.0714286), wk = 0.0156250
k( 40) = ( 0.5000000 -0.4375000 0.0000000), wk = 0.0156250
k( 41) = ( -0.0625000 0.1250000 -0.4375000), wk = 0.0312500
k( 42) = ( 0.0089286 0.0535714 -0.3660714), wk = 0.0312500
k( 43) = ( 0.0803571 -0.0178571 -0.2946429), wk = 0.0312500
k( 44) = ( 0.1517857 -0.0892857 -0.2232143), wk = 0.0312500
k( 45) = ( 0.2232143 -0.1607143 -0.1517857), wk = 0.0312500
k( 46) = ( 0.2946429 -0.2321429 -0.0803571), wk = 0.0312500
k( 47) = ( 0.3660714 -0.3035714 -0.0089286), wk = 0.0312500
k( 48) = ( 0.4375000 -0.3750000 0.0625000), wk = 0.0312500
k( 49) = ( -0.1250000 0.1875000 -0.3750000), wk = 0.0312500
k( 50) = ( -0.0535714 0.1160714 -0.3035714), wk = 0.0312500
k( 51) = ( 0.0178571 0.0446429 -0.2321429), wk = 0.0312500
k( 52) = ( 0.0892857 -0.0267857 -0.1607143), wk = 0.0312500
k( 53) = ( 0.1607143 -0.0982143 -0.0892857), wk = 0.0312500
k( 54) = ( 0.2321429 -0.1696429 -0.0178571), wk = 0.0312500
k( 55) = ( 0.3035714 -0.2410714 0.0535714), wk = 0.0312500
k( 56) = ( 0.3750000 -0.3125000 0.1250000), wk = 0.0312500
k( 57) = ( -0.1875000 0.2500000 -0.3125000), wk = 0.0156250
k( 58) = ( -0.1160714 0.1785714 -0.2410714), wk = 0.0156250
k( 59) = ( -0.0446429 0.1071429 -0.1696429), wk = 0.0156250
k( 60) = ( 0.0267857 0.0357143 -0.0982143), wk = 0.0156250
k( 61) = ( 0.0982143 -0.0357143 -0.0267857), wk = 0.0156250
k( 62) = ( 0.1696429 -0.1071429 0.0446429), wk = 0.0156250
k( 63) = ( 0.2410714 -0.1785714 0.1160714), wk = 0.0156250
k( 64) = ( 0.3125000 -0.2500000 0.1875000), wk = 0.0156250
k( 65) = ( -0.2500000 0.4375000 -0.2500000), wk = 0.0156250
k( 66) = ( -0.1785714 0.3660714 -0.1785714), wk = 0.0156250
k( 67) = ( -0.1071429 0.2946429 -0.1071429), wk = 0.0156250
k( 68) = ( -0.0357143 0.2232143 -0.0357143), wk = 0.0156250
k( 69) = ( 0.0357143 0.1517857 0.0357143), wk = 0.0156250
k( 70) = ( 0.1071429 0.0803571 0.1071429), wk = 0.0156250
k( 71) = ( 0.1785714 0.0089286 0.1785714), wk = 0.0156250
k( 72) = ( 0.2500000 -0.0625000 0.2500000), wk = 0.0156250
k( 73) = ( -0.3125000 0.5000000 -0.1875000), wk = 0.0156250
k( 74) = ( -0.2410714 0.4285714 -0.1160714), wk = 0.0156250
k( 75) = ( -0.1696429 0.3571429 -0.0446429), wk = 0.0156250
k( 76) = ( -0.0982143 0.2857143 0.0267857), wk = 0.0156250
k( 77) = ( -0.0267857 0.2142857 0.0982143), wk = 0.0156250
k( 78) = ( 0.0446429 0.1428571 0.1696429), wk = 0.0156250
k( 79) = ( 0.1160714 0.0714286 0.2410714), wk = 0.0156250
k( 80) = ( 0.1875000 0.0000000 0.3125000), wk = 0.0156250
k( 81) = ( 0.0000000 0.1875000 -0.5000000), wk = 0.0156250
k( 82) = ( 0.0714286 0.1160714 -0.4285714), wk = 0.0156250
k( 83) = ( 0.1428571 0.0446429 -0.3571429), wk = 0.0156250
k( 84) = ( 0.2142857 -0.0267857 -0.2857143), wk = 0.0156250
k( 85) = ( 0.2857143 -0.0982143 -0.2142857), wk = 0.0156250
k( 86) = ( 0.3571429 -0.1696429 -0.1428571), wk = 0.0156250
k( 87) = ( 0.4285714 -0.2410714 -0.0714286), wk = 0.0156250
k( 88) = ( 0.5000000 -0.3125000 0.0000000), wk = 0.0156250
k( 89) = ( -0.0625000 0.2500000 -0.4375000), wk = 0.0156250
k( 90) = ( 0.0089286 0.1785714 -0.3660714), wk = 0.0156250
k( 91) = ( 0.0803571 0.1071429 -0.2946429), wk = 0.0156250
k( 92) = ( 0.1517857 0.0357143 -0.2232143), wk = 0.0156250
k( 93) = ( 0.2232143 -0.0357143 -0.1517857), wk = 0.0156250
k( 94) = ( 0.2946429 -0.1071429 -0.0803571), wk = 0.0156250
k( 95) = ( 0.3660714 -0.1785714 -0.0089286), wk = 0.0156250
k( 96) = ( 0.4375000 -0.2500000 0.0625000), wk = 0.0156250
cryst. coord.
k( 1) = ( -0.5000000 0.0625000 0.0625000), wk = 0.0156250
k( 2) = ( -0.3571429 0.0625000 0.0625000), wk = 0.0156250
k( 3) = ( -0.2142857 0.0625000 0.0625000), wk = 0.0156250
k( 4) = ( -0.0714286 0.0625000 0.0625000), wk = 0.0156250
k( 5) = ( 0.0714286 0.0625000 0.0625000), wk = 0.0156250
k( 6) = ( 0.2142857 0.0625000 0.0625000), wk = 0.0156250
k( 7) = ( 0.3571429 0.0625000 0.0625000), wk = 0.0156250
k( 8) = ( 0.5000000 0.0625000 0.0625000), wk = 0.0156250
k( 9) = ( -0.5000000 0.0625000 0.1875000), wk = 0.0312500
k( 10) = ( -0.3571429 0.0625000 0.1875000), wk = 0.0312500
k( 11) = ( -0.2142857 0.0625000 0.1875000), wk = 0.0312500
k( 12) = ( -0.0714286 0.0625000 0.1875000), wk = 0.0312500
k( 13) = ( 0.0714286 0.0625000 0.1875000), wk = 0.0312500
k( 14) = ( 0.2142857 0.0625000 0.1875000), wk = 0.0312500
k( 15) = ( 0.3571429 0.0625000 0.1875000), wk = 0.0312500
k( 16) = ( 0.5000000 0.0625000 0.1875000), wk = 0.0312500
k( 17) = ( -0.5000000 0.0625000 0.3125000), wk = 0.0312500
k( 18) = ( -0.3571429 0.0625000 0.3125000), wk = 0.0312500
k( 19) = ( -0.2142857 0.0625000 0.3125000), wk = 0.0312500
k( 20) = ( -0.0714286 0.0625000 0.3125000), wk = 0.0312500
k( 21) = ( 0.0714286 0.0625000 0.3125000), wk = 0.0312500
k( 22) = ( 0.2142857 0.0625000 0.3125000), wk = 0.0312500
k( 23) = ( 0.3571429 0.0625000 0.3125000), wk = 0.0312500
k( 24) = ( 0.5000000 0.0625000 0.3125000), wk = 0.0312500
k( 25) = ( -0.5000000 0.0625000 0.4375000), wk = 0.0156250
k( 26) = ( -0.3571429 0.0625000 0.4375000), wk = 0.0156250
k( 27) = ( -0.2142857 0.0625000 0.4375000), wk = 0.0156250
k( 28) = ( -0.0714286 0.0625000 0.4375000), wk = 0.0156250
k( 29) = ( 0.0714286 0.0625000 0.4375000), wk = 0.0156250
k( 30) = ( 0.2142857 0.0625000 0.4375000), wk = 0.0156250
k( 31) = ( 0.3571429 0.0625000 0.4375000), wk = 0.0156250
k( 32) = ( 0.5000000 0.0625000 0.4375000), wk = 0.0156250
k( 33) = ( -0.5000000 0.0625000 -0.4375000), wk = 0.0156250
k( 34) = ( -0.3571429 0.0625000 -0.4375000), wk = 0.0156250
k( 35) = ( -0.2142857 0.0625000 -0.4375000), wk = 0.0156250
k( 36) = ( -0.0714286 0.0625000 -0.4375000), wk = 0.0156250
k( 37) = ( 0.0714286 0.0625000 -0.4375000), wk = 0.0156250
k( 38) = ( 0.2142857 0.0625000 -0.4375000), wk = 0.0156250
k( 39) = ( 0.3571429 0.0625000 -0.4375000), wk = 0.0156250
k( 40) = ( 0.5000000 0.0625000 -0.4375000), wk = 0.0156250
k( 41) = ( -0.5000000 0.0625000 -0.3125000), wk = 0.0312500
k( 42) = ( -0.3571429 0.0625000 -0.3125000), wk = 0.0312500
k( 43) = ( -0.2142857 0.0625000 -0.3125000), wk = 0.0312500
k( 44) = ( -0.0714286 0.0625000 -0.3125000), wk = 0.0312500
k( 45) = ( 0.0714286 0.0625000 -0.3125000), wk = 0.0312500
k( 46) = ( 0.2142857 0.0625000 -0.3125000), wk = 0.0312500
k( 47) = ( 0.3571429 0.0625000 -0.3125000), wk = 0.0312500
k( 48) = ( 0.5000000 0.0625000 -0.3125000), wk = 0.0312500
k( 49) = ( -0.5000000 0.0625000 -0.1875000), wk = 0.0312500
k( 50) = ( -0.3571429 0.0625000 -0.1875000), wk = 0.0312500
k( 51) = ( -0.2142857 0.0625000 -0.1875000), wk = 0.0312500
k( 52) = ( -0.0714286 0.0625000 -0.1875000), wk = 0.0312500
k( 53) = ( 0.0714286 0.0625000 -0.1875000), wk = 0.0312500
k( 54) = ( 0.2142857 0.0625000 -0.1875000), wk = 0.0312500
k( 55) = ( 0.3571429 0.0625000 -0.1875000), wk = 0.0312500
k( 56) = ( 0.5000000 0.0625000 -0.1875000), wk = 0.0312500
k( 57) = ( -0.5000000 0.0625000 -0.0625000), wk = 0.0156250
k( 58) = ( -0.3571429 0.0625000 -0.0625000), wk = 0.0156250
k( 59) = ( -0.2142857 0.0625000 -0.0625000), wk = 0.0156250
k( 60) = ( -0.0714286 0.0625000 -0.0625000), wk = 0.0156250
k( 61) = ( 0.0714286 0.0625000 -0.0625000), wk = 0.0156250
k( 62) = ( 0.2142857 0.0625000 -0.0625000), wk = 0.0156250
k( 63) = ( 0.3571429 0.0625000 -0.0625000), wk = 0.0156250
k( 64) = ( 0.5000000 0.0625000 -0.0625000), wk = 0.0156250
k( 65) = ( -0.5000000 0.1875000 0.1875000), wk = 0.0156250
k( 66) = ( -0.3571429 0.1875000 0.1875000), wk = 0.0156250
k( 67) = ( -0.2142857 0.1875000 0.1875000), wk = 0.0156250
k( 68) = ( -0.0714286 0.1875000 0.1875000), wk = 0.0156250
k( 69) = ( 0.0714286 0.1875000 0.1875000), wk = 0.0156250
k( 70) = ( 0.2142857 0.1875000 0.1875000), wk = 0.0156250
k( 71) = ( 0.3571429 0.1875000 0.1875000), wk = 0.0156250
k( 72) = ( 0.5000000 0.1875000 0.1875000), wk = 0.0156250
k( 73) = ( -0.5000000 0.1875000 0.3125000), wk = 0.0156250
k( 74) = ( -0.3571429 0.1875000 0.3125000), wk = 0.0156250
k( 75) = ( -0.2142857 0.1875000 0.3125000), wk = 0.0156250
k( 76) = ( -0.0714286 0.1875000 0.3125000), wk = 0.0156250
k( 77) = ( 0.0714286 0.1875000 0.3125000), wk = 0.0156250
k( 78) = ( 0.2142857 0.1875000 0.3125000), wk = 0.0156250
k( 79) = ( 0.3571429 0.1875000 0.3125000), wk = 0.0156250
k( 80) = ( 0.5000000 0.1875000 0.3125000), wk = 0.0156250
k( 81) = ( -0.5000000 0.1875000 -0.3125000), wk = 0.0156250
k( 82) = ( -0.3571429 0.1875000 -0.3125000), wk = 0.0156250
k( 83) = ( -0.2142857 0.1875000 -0.3125000), wk = 0.0156250
k( 84) = ( -0.0714286 0.1875000 -0.3125000), wk = 0.0156250
k( 85) = ( 0.0714286 0.1875000 -0.3125000), wk = 0.0156250
k( 86) = ( 0.2142857 0.1875000 -0.3125000), wk = 0.0156250
k( 87) = ( 0.3571429 0.1875000 -0.3125000), wk = 0.0156250
k( 88) = ( 0.5000000 0.1875000 -0.3125000), wk = 0.0156250
k( 89) = ( -0.5000000 0.1875000 -0.1875000), wk = 0.0156250
k( 90) = ( -0.3571429 0.1875000 -0.1875000), wk = 0.0156250
k( 91) = ( -0.2142857 0.1875000 -0.1875000), wk = 0.0156250
k( 92) = ( -0.0714286 0.1875000 -0.1875000), wk = 0.0156250
k( 93) = ( 0.0714286 0.1875000 -0.1875000), wk = 0.0156250
k( 94) = ( 0.2142857 0.1875000 -0.1875000), wk = 0.0156250
k( 95) = ( 0.3571429 0.1875000 -0.1875000), wk = 0.0156250
k( 96) = ( 0.5000000 0.1875000 -0.1875000), wk = 0.0156250
Dense grid: 157405 G-vectors FFT dimensions: ( 75, 75, 75)
Smooth grid: 52201 G-vectors FFT dimensions: ( 54, 54, 54)
Dynamical RAM for wfc: 0.04 MB
Dynamical RAM for wfc (w. buffer): 0.04 MB
Dynamical RAM for str. fact: 0.07 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.12 MB
Dynamical RAM for qrad: 7.18 MB
Dynamical RAM for rho,v,vnew: 0.18 MB
Dynamical RAM for G-vectors: 0.07 MB
Dynamical RAM for h,s,v(r/c): 0.46 MB
Dynamical RAM for <psi|beta>: 0.11 MB
Dynamical RAM for psi: 0.08 MB
Dynamical RAM for hpsi: 0.08 MB
Dynamical RAM for spsi: 0.08 MB
Dynamical RAM for wfcinit/wfcrot: 0.24 MB
Dynamical RAM for addusdens: 3.60 MB
Estimated static dynamical RAM per process > 7.97 MB
Estimated max dynamical RAM per process > 11.57 MB
Estimated total dynamical RAM > 1.45 GB
Check: negative core charge= -0.000003
The potential is recalculated from file :
./out/prefix.save/charge-density
negative rho (up, down): 1.338E-01 0.000E+00
Starting wfcs are 73 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 96
total cpu time spent up to now is 2.5 secs
Computing kpt #: 2 of 96
total cpu time spent up to now is 3.1 secs
Computing kpt #: 3 of 96
total cpu time spent up to now is 3.8 secs
Computing kpt #: 4 of 96
total cpu time spent up to now is 4.5 secs
Computing kpt #: 5 of 96
total cpu time spent up to now is 5.3 secs
Computing kpt #: 6 of 96
total cpu time spent up to now is 6.1 secs
Computing kpt #: 7 of 96
total cpu time spent up to now is 6.8 secs
Computing kpt #: 8 of 96
total cpu time spent up to now is 7.4 secs
Computing kpt #: 9 of 96
total cpu time spent up to now is 8.0 secs
Computing kpt #: 10 of 96
total cpu time spent up to now is 8.7 secs
Computing kpt #: 11 of 96
total cpu time spent up to now is 9.3 secs
Computing kpt #: 12 of 96
total cpu time spent up to now is 9.9 secs
Computing kpt #: 13 of 96
total cpu time spent up to now is 10.5 secs
Computing kpt #: 14 of 96
total cpu time spent up to now is 11.1 secs
Computing kpt #: 15 of 96
total cpu time spent up to now is 11.7 secs
Computing kpt #: 16 of 96
total cpu time spent up to now is 12.2 secs
Computing kpt #: 17 of 96
total cpu time spent up to now is 12.8 secs
Computing kpt #: 18 of 96
total cpu time spent up to now is 13.5 secs
Computing kpt #: 19 of 96
total cpu time spent up to now is 14.2 secs
Computing kpt #: 20 of 96
total cpu time spent up to now is 14.8 secs
Computing kpt #: 21 of 96
total cpu time spent up to now is 15.5 secs
Computing kpt #: 22 of 96
total cpu time spent up to now is 16.0 secs
Computing kpt #: 23 of 96
total cpu time spent up to now is 16.6 secs
Computing kpt #: 24 of 96
total cpu time spent up to now is 17.3 secs
Computing kpt #: 25 of 96
total cpu time spent up to now is 18.1 secs
Computing kpt #: 26 of 96
total cpu time spent up to now is 18.7 secs
Computing kpt #: 27 of 96
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 19.7 secs
Computing kpt #: 28 of 96
total cpu time spent up to now is 20.6 secs
Computing kpt #: 29 of 96
total cpu time spent up to now is 21.3 secs
Computing kpt #: 30 of 96
total cpu time spent up to now is 21.9 secs
Computing kpt #: 31 of 96
total cpu time spent up to now is 22.5 secs
Computing kpt #: 32 of 96
total cpu time spent up to now is 23.0 secs
Computing kpt #: 33 of 96
total cpu time spent up to now is 23.6 secs
Computing kpt #: 34 of 96
total cpu time spent up to now is 24.1 secs
Computing kpt #: 35 of 96
total cpu time spent up to now is 24.8 secs
Computing kpt #: 36 of 96
total cpu time spent up to now is 25.5 secs
Computing kpt #: 37 of 96
total cpu time spent up to now is 26.3 secs
Computing kpt #: 38 of 96
total cpu time spent up to now is 27.2 secs
Computing kpt #: 39 of 96
total cpu time spent up to now is 27.7 secs
Computing kpt #: 40 of 96
total cpu time spent up to now is 28.2 secs
Computing kpt #: 41 of 96
total cpu time spent up to now is 28.9 secs
Computing kpt #: 42 of 96
total cpu time spent up to now is 29.4 secs
Computing kpt #: 43 of 96
total cpu time spent up to now is 30.1 secs
Computing kpt #: 44 of 96
total cpu time spent up to now is 30.8 secs
Computing kpt #: 45 of 96
total cpu time spent up to now is 31.4 secs
Computing kpt #: 46 of 96
total cpu time spent up to now is 32.0 secs
Computing kpt #: 47 of 96
total cpu time spent up to now is 33.0 secs
Computing kpt #: 48 of 96
total cpu time spent up to now is 33.6 secs
Computing kpt #: 49 of 96
total cpu time spent up to now is 34.3 secs
Computing kpt #: 50 of 96
total cpu time spent up to now is 34.8 secs
Computing kpt #: 51 of 96
total cpu time spent up to now is 35.4 secs
Computing kpt #: 52 of 96
total cpu time spent up to now is 36.0 secs
Computing kpt #: 53 of 96
total cpu time spent up to now is 36.5 secs
Computing kpt #: 54 of 96
total cpu time spent up to now is 37.1 secs
Computing kpt #: 55 of 96
total cpu time spent up to now is 37.8 secs
Computing kpt #: 56 of 96
total cpu time spent up to now is 38.5 secs
Computing kpt #: 57 of 96
total cpu time spent up to now is 39.4 secs
Computing kpt #: 58 of 96
total cpu time spent up to now is 40.2 secs
Computing kpt #: 59 of 96
total cpu time spent up to now is 40.9 secs
Computing kpt #: 60 of 96
total cpu time spent up to now is 41.6 secs
Computing kpt #: 61 of 96
total cpu time spent up to now is 42.3 secs
Computing kpt #: 62 of 96
total cpu time spent up to now is 42.8 secs
Computing kpt #: 63 of 96
total cpu time spent up to now is 43.3 secs
Computing kpt #: 64 of 96
total cpu time spent up to now is 44.1 secs
Computing kpt #: 65 of 96
total cpu time spent up to now is 44.6 secs
Computing kpt #: 66 of 96
total cpu time spent up to now is 45.4 secs
Computing kpt #: 67 of 96
total cpu time spent up to now is 46.0 secs
Computing kpt #: 68 of 96
total cpu time spent up to now is 46.5 secs
Computing kpt #: 69 of 96
total cpu time spent up to now is 47.1 secs
Computing kpt #: 70 of 96
total cpu time spent up to now is 47.6 secs
Computing kpt #: 71 of 96
total cpu time spent up to now is 48.4 secs
Computing kpt #: 72 of 96
total cpu time spent up to now is 49.1 secs
Computing kpt #: 73 of 96
total cpu time spent up to now is 49.8 secs
Computing kpt #: 74 of 96
total cpu time spent up to now is 50.6 secs
Computing kpt #: 75 of 96
total cpu time spent up to now is 51.2 secs
Computing kpt #: 76 of 96
total cpu time spent up to now is 51.8 secs
Computing kpt #: 77 of 96
total cpu time spent up to now is 52.3 secs
Computing kpt #: 78 of 96
total cpu time spent up to now is 52.9 secs
Computing kpt #: 79 of 96
total cpu time spent up to now is 53.5 secs
Computing kpt #: 80 of 96
total cpu time spent up to now is 54.1 secs
Computing kpt #: 81 of 96
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 54.9 secs
Computing kpt #: 82 of 96
total cpu time spent up to now is 55.6 secs
Computing kpt #: 83 of 96
total cpu time spent up to now is 56.2 secs
Computing kpt #: 84 of 96
total cpu time spent up to now is 56.8 secs
Computing kpt #: 85 of 96
total cpu time spent up to now is 57.3 secs
Computing kpt #: 86 of 96
total cpu time spent up to now is 57.9 secs
Computing kpt #: 87 of 96
total cpu time spent up to now is 58.5 secs
Computing kpt #: 88 of 96
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 59.2 secs
Computing kpt #: 89 of 96
total cpu time spent up to now is 59.8 secs
Computing kpt #: 90 of 96
total cpu time spent up to now is 60.4 secs
Computing kpt #: 91 of 96
total cpu time spent up to now is 61.1 secs
Computing kpt #: 92 of 96
total cpu time spent up to now is 61.6 secs
Computing kpt #: 93 of 96
total cpu time spent up to now is 62.2 secs
Computing kpt #: 94 of 96
total cpu time spent up to now is 62.9 secs
Computing kpt #: 95 of 96
total cpu time spent up to now is 63.5 secs
Computing kpt #: 96 of 96
total cpu time spent up to now is 64.0 secs
ethr = 1.25E-13, avg # of iterations = 71.3
total cpu time spent up to now is 64.0 secs
End of band structure calculation
k =-0.2500 0.3125-0.2500 ( 6524 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3651 -23.3585 -15.8446
-15.8420 -15.8419 -7.5061 -7.3456 -6.8835 -6.8529 -6.5565 -6.5427
-5.3540 -5.3219 -5.2471 -5.2365 -4.9894 -4.9820 5.5601 5.7255
6.0715 6.1780 6.3012 6.3365 6.4481 6.4844 6.5599 6.9370
6.9567 7.2563 8.5002 8.5219 8.6231 8.6653 8.8027 8.9314
10.8706 10.9752 10.9865 13.6971 13.7706 15.4288 15.4642 15.6551
16.7370 16.8064
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1786 0.2411-0.1786 ( 6530 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3697 -23.3540 -15.8443
-15.8419 -15.8417 -7.5854 -7.2214 -6.8646 -6.8584 -6.5641 -6.5149
-5.3825 -5.3158 -5.2729 -5.2431 -5.0215 -5.0121 5.4942 5.8661
5.9488 6.0708 6.1411 6.2930 6.3921 6.5451 6.5977 7.0625
7.0732 7.5380 8.5267 8.5376 8.6811 8.6905 8.7574 9.0536
10.8296 10.9443 10.9716 13.6157 13.7240 15.4332 15.4541 15.6274
16.4841 16.5239
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1071 0.1696-0.1071 ( 6513 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3796 -23.3449 -15.8426
-15.8414 -15.8412 -7.6974 -6.8953 -6.8286 -6.8137 -6.5223 -6.4429
-5.4858 -5.3760 -5.3275 -5.2949 -5.2003 -5.1548 5.3752 5.6743
5.7343 5.8949 6.0417 6.0478 6.3256 6.7032 6.7575 7.5929
7.6642 8.2443 8.4713 8.6923 8.7690 9.0179 9.0592 9.2818
10.6593 10.7988 10.8218 13.2624 13.4747 15.3631 15.4147 15.5342
15.7838 15.8114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0357 0.0982-0.0357 ( 6513 PWs) bands (ev):
-55.8477 -36.8321 -29.5953 -29.5953 -29.5953 -23.3860 -23.3392 -15.8410
-15.8407 -15.8406 -7.7284 -6.8216 -6.8028 -6.5043 -6.4342 -6.3870
-5.5716 -5.5066 -5.4669 -5.3558 -5.3509 -5.2949 5.1659 5.5151
5.6253 5.7693 5.8889 5.8944 6.6867 6.8122 6.8185 8.1350
8.1791 8.3419 8.8253 9.0277 9.0485 9.3289 9.3354 9.4294
10.4591 10.5799 10.5852 12.9634 13.1312 15.0552 15.0626 15.5019
15.5212 15.5319
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0357 0.0268 0.0357 ( 6505 PWs) bands (ev):
-55.8477 -36.8321 -29.5953 -29.5953 -29.5953 -23.3875 -23.3379 -15.8406
-15.8405 -15.8405 -7.7294 -6.8058 -6.8042 -6.4111 -6.3731 -6.3665
-5.5875 -5.5804 -5.5522 -5.3601 -5.3587 -5.3478 5.1076 5.5103
5.5166 5.8267 5.8491 5.8517 6.7929 6.8247 6.8258 8.2865
8.2940 8.3613 9.0677 9.1038 9.1103 9.4244 9.4266 9.4442
10.4500 10.4588 10.4652 12.9500 12.9631 14.9194 14.9200 15.4933
15.5032 15.5109
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1071-0.0446 0.1071 ( 6526 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3838 -23.3411 -15.8416
-15.8410 -15.8408 -7.7195 -6.8361 -6.8150 -6.6438 -6.4801 -6.3897
-5.5520 -5.4474 -5.3616 -5.3430 -5.3201 -5.2501 5.2522 5.6025
5.6819 5.7533 5.9007 5.9597 6.5640 6.7703 6.8049 7.8925
8.0227 8.3954 8.6326 8.8560 8.9444 9.2115 9.2545 9.3671
10.5773 10.6311 10.6872 13.0795 13.2624 15.1980 15.2424 15.5042
15.5687 15.5769
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1786-0.1161 0.1786 ( 6532 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3758 -23.3484 -15.8434
-15.8416 -15.8415 -7.6591 -7.0329 -6.8707 -6.8192 -6.5459 -6.4718
-5.4460 -5.3247 -5.3177 -5.2641 -5.1101 -5.0924 5.4310 5.7590
5.9423 5.9592 6.0752 6.1292 6.2219 6.6117 6.7084 7.3027
7.4638 7.9447 8.5257 8.6297 8.6390 8.8724 8.9405 9.1783
10.7650 10.8617 10.8874 13.4138 13.6167 15.3800 15.4679 15.5702
16.0760 16.0829
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2500-0.1875 0.2500 ( 6524 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3651 -23.3585 -15.8446
-15.8420 -15.8419 -7.5061 -7.3456 -6.8835 -6.8529 -6.5565 -6.5427
-5.3540 -5.3219 -5.2471 -5.2365 -4.9894 -4.9820 5.5601 5.7255
6.0715 6.1780 6.3012 6.3365 6.4481 6.4844 6.5599 6.9370
6.9567 7.2563 8.5002 8.5219 8.6231 8.6653 8.8027 8.9314
10.8706 10.9752 10.9865 13.6971 13.7706 15.4288 15.4642 15.6551
16.7370 16.8064
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.3125 0.3750-0.1875 ( 6524 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3678 -23.3557 -15.8441
-15.8422 -15.8415 -7.6313 -7.3225 -6.8712 -6.7739 -6.6011 -6.5155
-5.3938 -5.3461 -5.1831 -5.1510 -5.0002 -4.9855 5.4362 5.7022
5.7742 5.9572 6.2392 6.2994 6.4027 6.6689 6.7204 7.0399
7.1594 7.7381 8.3554 8.4711 8.4750 8.5828 8.6367 9.0592
10.8181 11.0084 11.0865 13.4720 13.6723 15.5278 15.5941 15.7179
16.6499 16.7599
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2411 0.3036-0.1161 ( 6524 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3657 -23.3577 -15.8443
-15.8421 -15.8417 -7.5672 -7.4072 -6.8904 -6.7648 -6.5757 -6.5323
-5.4000 -5.3398 -5.1595 -5.1453 -4.9925 -4.9892 5.4612 5.6750
5.8401 6.1121 6.2217 6.2922 6.3562 6.5714 6.6568 7.0633
7.1707 7.6337 8.3340 8.4047 8.4943 8.5683 8.8004 8.9152
10.9047 10.9635 11.0778 13.4805 13.7263 15.4890 15.6187 15.7242
16.7498 16.9487
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1696 0.2321-0.0446 ( 6519 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5954 -29.5953 -23.3752 -23.3488 -15.8433
-15.8417 -15.8414 -7.6943 -7.0943 -6.8755 -6.7239 -6.6168 -6.4548
-5.4843 -5.3368 -5.2328 -5.2030 -5.1179 -5.0757 5.3319 5.6215
5.8505 6.0419 6.0784 6.1884 6.3975 6.5840 6.7705 7.1399
7.5672 8.0058 8.3458 8.6262 8.6568 8.7646 8.8621 9.1838
10.7465 10.9319 10.9560 13.2187 13.6802 15.4063 15.6058 15.6492
16.1145 16.1474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0982 0.1607 0.0268 ( 6518 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3821 -23.3426 -15.8419
-15.8413 -15.8409 -7.7243 -6.8543 -6.8208 -6.6867 -6.5440 -6.4084
-5.5399 -5.3665 -5.3490 -5.3126 -5.2982 -5.1953 5.2616 5.5963
5.6781 5.8618 5.9518 6.0422 6.4478 6.7453 6.8034 7.7333
7.9426 8.3240 8.4520 8.8022 8.9054 9.0985 9.1500 9.3578
10.5601 10.7546 10.7829 13.0614 13.4048 15.2937 15.4086 15.5323
15.5952 15.6522
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0268 0.0893 0.0982 ( 6517 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3850 -23.3401 -15.8413
-15.8409 -15.8407 -7.7240 -6.8294 -6.8086 -6.5773 -6.4665 -6.3770
-5.5691 -5.4681 -5.4132 -5.3531 -5.3301 -5.2759 5.2109 5.5671
5.6420 5.7641 5.8825 5.9324 6.6289 6.7874 6.8144 7.9946
8.1166 8.3717 8.7457 8.9155 9.0010 9.2673 9.3046 9.3935
10.5370 10.5859 10.6423 13.0259 13.1946 15.1300 15.1538 15.5023
15.5401 15.5483
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0446 0.0179 0.1696 ( 6516 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3831 -23.3417 -15.8415
-15.8413 -15.8409 -7.7421 -6.8393 -6.7972 -6.6104 -6.5436 -6.4550
-5.5261 -5.3765 -5.3622 -5.3425 -5.3331 -5.1914 5.2064 5.5111
5.6377 5.9172 5.9806 6.0045 6.4712 6.7947 6.8094 7.9078
7.9938 8.2231 8.4104 8.9454 8.9740 9.1316 9.1429 9.4171
10.4504 10.7814 10.7857 12.9587 13.3728 15.3138 15.3379 15.5432
15.5728 15.5838
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1161-0.0536 0.2411 ( 6519 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3769 -23.3472 -15.8428
-15.8419 -15.8412 -7.7343 -7.0035 -6.8335 -6.7406 -6.6232 -6.4716
-5.4718 -5.3410 -5.2788 -5.2245 -5.1425 -5.0691 5.3125 5.5509
5.6507 6.0621 6.1221 6.1866 6.4141 6.6695 6.7779 7.3348
7.5747 8.0535 8.3481 8.6245 8.7442 8.8003 8.8588 9.2918
10.6125 10.9571 10.9794 13.1485 13.6003 15.4718 15.5885 15.6267
15.9684 16.0212
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1875-0.1250 0.3125 ( 6524 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3678 -23.3557 -15.8441
-15.8422 -15.8415 -7.6313 -7.3225 -6.8712 -6.7739 -6.6011 -6.5155
-5.3938 -5.3461 -5.1831 -5.1510 -5.0002 -4.9855 5.4362 5.7022
5.7742 5.9572 6.2392 6.2994 6.4027 6.6689 6.7204 7.0399
7.1594 7.7381 8.3554 8.4711 8.4750 8.5828 8.6367 9.0592
10.8181 11.0084 11.0865 13.4720 13.6723 15.5278 15.5941 15.7179
16.6499 16.7599
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.3750 0.4375-0.1250 ( 6548 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3695 -23.3537 -15.8438
-15.8427 -15.8403 -7.8054 -7.2556 -6.8507 -6.7164 -6.6602 -6.5236
-5.3473 -5.3408 -5.2350 -5.0400 -4.9964 -4.9090 5.2728 5.3820
5.5747 5.6689 6.3355 6.4635 6.5520 6.7839 6.8408 7.1526
7.5020 7.8327 8.2130 8.2384 8.2965 8.4534 8.6342 9.2422
10.6291 11.1559 11.2230 13.1801 13.4467 15.6563 15.7880 15.9050
16.6227 16.7207
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.3036 0.3661-0.0536 ( 6546 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3620 -23.3611 -15.8444
-15.8425 -15.8408 -7.6440 -7.5026 -6.8977 -6.6581 -6.5952 -6.5746
-5.3817 -5.3141 -5.1122 -5.0630 -4.9712 -4.9367 5.3723 5.4499
5.7395 5.9174 5.9847 6.4232 6.4501 6.7195 6.7486 7.0763
7.6728 7.8361 8.0787 8.1738 8.2524 8.4441 8.6168 9.0127
10.8388 11.0738 11.2092 13.2878 13.5473 15.5929 15.7924 15.9048
17.0573 17.1204
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2321 0.2946 0.0179 ( 6529 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3688 -23.3547 -15.8440
-15.8419 -15.8416 -7.6432 -7.3679 -6.8989 -6.6643 -6.6315 -6.5111
-5.4410 -5.3222 -5.1493 -5.0767 -5.0441 -5.0093 5.3270 5.6616
5.7587 6.0826 6.2136 6.2305 6.3550 6.5743 6.7645 7.1184
7.3511 7.8081 8.1645 8.4467 8.5136 8.5775 8.7718 8.9597
10.9095 10.9524 11.0999 13.2454 13.7342 15.4853 15.7013 15.7921
16.5989 16.8034
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1607 0.2232 0.0893 ( 6526 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3751 -23.3489 -15.8434
-15.8418 -15.8414 -7.6776 -7.0735 -6.8668 -6.7815 -6.5848 -6.4636
-5.4643 -5.3321 -5.2561 -5.2455 -5.1013 -5.0764 5.3884 5.6768
5.8411 6.0333 6.1003 6.1677 6.3449 6.5886 6.7371 7.2089
7.4614 7.9887 8.4386 8.6038 8.6457 8.7947 8.8822 9.1869
10.7417 10.9138 10.9380 13.3209 13.6593 15.4078 15.5452 15.5984
16.1281 16.1391
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0893 0.1518 0.1607 ( 6512 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3788 -23.3456 -15.8428
-15.8414 -15.8412 -7.6890 -6.9244 -6.8611 -6.7956 -6.5337 -6.4410
-5.4859 -5.3562 -5.3282 -5.2800 -5.1808 -5.1446 5.3822 5.7007
5.8230 5.8749 6.0000 6.1079 6.2921 6.6746 6.7546 7.4905
7.6615 8.1835 8.4790 8.6726 8.7365 8.9809 9.0473 9.2499
10.7071 10.7958 10.8351 13.2867 13.5177 15.3483 15.4553 15.5418
15.8335 15.8715
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0179 0.0804 0.2321 ( 6516 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3789 -23.3453 -15.8423
-15.8418 -15.8410 -7.7615 -6.9118 -6.8100 -6.7034 -6.6348 -6.4897
-5.4772 -5.3467 -5.3170 -5.2353 -5.2057 -5.0850 5.2506 5.5136
5.5542 6.0836 6.1039 6.1919 6.3683 6.7374 6.7965 7.5297
7.7539 8.0257 8.2475 8.7753 8.8431 8.8815 8.9138 9.3659
10.5084 10.9510 10.9614 13.0235 13.5392 15.4948 15.5871 15.6422
15.7512 15.8491
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0536 0.0089 0.3036 ( 6519 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3756 -23.3482 -15.8427
-15.8425 -15.8405 -7.8331 -6.9768 -6.7929 -6.7295 -6.7051 -6.5391
-5.3962 -5.3395 -5.3254 -5.1120 -5.1056 -4.9711 5.2178 5.3205
5.5109 5.8744 6.2674 6.2787 6.7322 6.7955 6.8844 7.3934
7.5732 7.7234 7.9850 8.5748 8.5809 8.8184 8.8499 9.3795
10.4492 11.1197 11.1319 12.9692 13.5173 15.6368 15.7363 15.7946
16.0884 16.1156
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1250-0.0625 0.3750 ( 6548 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3695 -23.3537 -15.8438
-15.8427 -15.8403 -7.8054 -7.2556 -6.8507 -6.7164 -6.6602 -6.5236
-5.3473 -5.3408 -5.2350 -5.0400 -4.9964 -4.9090 5.2728 5.3820
5.5747 5.6689 6.3355 6.4635 6.5520 6.7839 6.8408 7.1526
7.5020 7.8327 8.2130 8.2384 8.2965 8.4534 8.6342 9.2422
10.6291 11.1559 11.2230 13.1801 13.4467 15.6563 15.7880 15.9050
16.6227 16.7207
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.4375 0.5000-0.0625 ( 6543 PWs) bands (ev):
-55.8477 -36.8320 -29.5956 -29.5954 -29.5954 -23.3700 -23.3529 -15.8437
-15.8433 -15.8391 -7.9231 -7.1564 -6.8315 -6.8224 -6.7365 -6.4305
-5.3270 -5.3083 -5.2946 -4.9654 -4.9568 -4.8367 5.0970 5.2119
5.4216 5.5155 6.5276 6.5777 6.7661 6.8138 6.9280 7.3445
7.4024 7.8139 7.8705 8.0318 8.0588 8.7281 8.7682 9.3496
10.4567 11.2776 11.3022 12.9817 13.2327 15.7045 16.0026 16.0489
16.6391 16.7205
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.3661 0.4286 0.0089 ( 6547 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3663 -23.3566 -15.8442
-15.8429 -15.8397 -7.8278 -7.3621 -6.8808 -6.7066 -6.6577 -6.5017
-5.3464 -5.2898 -5.2048 -4.9928 -4.9497 -4.8620 5.2318 5.3373
5.4048 5.6958 6.2182 6.5981 6.6460 6.7780 6.8179 7.0938
7.7947 7.8337 7.9772 8.0773 8.2469 8.3204 8.5734 9.2107
10.6535 11.2036 11.2894 13.1563 13.2915 15.6747 15.9271 16.0314
16.8994 17.0504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2946 0.3571 0.0804 ( 6543 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3619 -23.3613 -15.8444
-15.8424 -15.8411 -7.6075 -7.5035 -6.8949 -6.6870 -6.5868 -6.5647
-5.3826 -5.3277 -5.1130 -5.0818 -4.9752 -4.9515 5.4157 5.4837
5.8035 5.9138 6.0369 6.3950 6.4300 6.6782 6.7307 7.0409
7.6080 7.7601 8.1487 8.2300 8.3017 8.4478 8.6709 8.9823
10.8599 11.0462 11.1823 13.3548 13.5848 15.5749 15.7469 15.8582
17.0208 17.1004
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2232 0.2857 0.1518 ( 6528 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3662 -23.3573 -15.8444
-15.8421 -15.8418 -7.5537 -7.3495 -6.8829 -6.8140 -6.5723 -6.5271
-5.3851 -5.3382 -5.1971 -5.1959 -4.9943 -4.9888 5.5066 5.7235
5.9279 6.1505 6.2133 6.2976 6.3882 6.5725 6.6329 6.9910
7.0488 7.4954 8.4442 8.4720 8.5557 8.6388 8.7573 8.9632
10.8745 10.9694 11.0301 13.5910 13.7429 15.4618 15.5331 15.6781
16.7004 16.8157
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1518 0.2143 0.2232 ( 6521 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3701 -23.3537 -15.8442
-15.8419 -15.8418 -7.5890 -7.2168 -6.8822 -6.8368 -6.5606 -6.5134
-5.3939 -5.3160 -5.2680 -5.2394 -5.0274 -5.0173 5.4861 5.8553
5.9450 6.1069 6.1440 6.2401 6.4303 6.4870 6.6137 7.0096
7.1645 7.5690 8.5166 8.5266 8.6808 8.7181 8.7739 9.0466
10.8391 10.9463 10.9530 13.5811 13.7394 15.4116 15.4780 15.6254
16.4567 16.5078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0804 0.1429 0.2946 ( 6533 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3722 -23.3514 -15.8435
-15.8422 -15.8412 -7.7221 -7.1768 -6.8465 -6.7438 -6.6362 -6.5012
-5.4213 -5.3399 -5.2320 -5.1483 -5.0489 -4.9986 5.3497 5.5487
5.7430 5.8553 6.2375 6.3189 6.4397 6.7473 6.8220 7.0921
7.2854 7.9434 8.3448 8.4912 8.5720 8.5806 8.6686 9.2061
10.6928 11.0328 11.0860 13.2676 13.6345 15.5550 15.6174 15.7149
16.3693 16.4150
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0089 0.0714 0.3661 ( 6540 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3722 -23.3511 -15.8433
-15.8429 -15.8399 -7.8739 -7.1030 -6.8065 -6.7806 -6.7127 -6.4957
-5.3420 -5.3319 -5.3072 -5.0252 -5.0201 -4.8953 5.2070 5.2298
5.5301 5.6196 6.4205 6.4293 6.7022 6.7996 7.0162 7.3715
7.4308 7.6226 7.9618 8.2954 8.3081 8.7275 8.7800 9.3491
10.4766 11.2062 11.2341 13.0010 13.4094 15.6732 15.8595 15.9304
16.4261 16.4702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0625 0.0000 0.4375 ( 6543 PWs) bands (ev):
-55.8477 -36.8320 -29.5956 -29.5954 -29.5954 -23.3700 -23.3529 -15.8437
-15.8433 -15.8391 -7.9231 -7.1564 -6.8315 -6.8224 -6.7365 -6.4305
-5.3270 -5.3083 -5.2946 -4.9654 -4.9568 -4.8367 5.0970 5.2119
5.4216 5.5155 6.5276 6.5777 6.7661 6.8138 6.9280 7.3445
7.4024 7.8139 7.8705 8.0318 8.0588 8.7281 8.7682 9.3496
10.4567 11.2776 11.3022 12.9817 13.2327 15.7045 16.0026 16.0489
16.6391 16.7205
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0000 0.0625-0.5000 ( 6530 PWs) bands (ev):
-55.8477 -36.8320 -29.5956 -29.5954 -29.5954 -23.3693 -23.3535 -15.8438
-15.8434 -15.8389 -7.9359 -7.1778 -6.8436 -6.8310 -6.7384 -6.4099
-5.3255 -5.3066 -5.2809 -4.9487 -4.9382 -4.8206 5.0674 5.2091
5.3628 5.5148 6.5502 6.6276 6.7948 6.8192 6.8891 7.3307
7.3869 7.8105 7.9343 7.9558 7.9816 8.7201 8.7604 9.3468
10.4560 11.2951 11.3204 12.9807 13.1677 15.7137 16.0427 16.0859
16.7084 16.8050
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0714-0.0089-0.4286 ( 6540 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3700 -23.3529 -15.8437
-15.8432 -15.8393 -7.9121 -7.1689 -6.8309 -6.8090 -6.7265 -6.4432
-5.3275 -5.3019 -5.2996 -4.9732 -4.9625 -4.8442 5.1181 5.2227
5.4387 5.5285 6.5033 6.5650 6.7427 6.8119 6.9133 7.3254
7.4369 7.8099 7.9003 8.0540 8.0865 8.7011 8.7541 9.3406
10.4740 11.2646 11.2959 12.9992 13.2569 15.7000 15.9779 16.0368
16.6334 16.7166
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1429-0.0804-0.3571 ( 6536 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3691 -23.3542 -15.8439
-15.8425 -15.8407 -7.7580 -7.2802 -6.8566 -6.7108 -6.6473 -6.5284
-5.3659 -5.3449 -5.2119 -5.0696 -5.0016 -4.9347 5.3197 5.4761
5.6271 5.7377 6.2875 6.4214 6.4944 6.7610 6.8119 7.1145
7.4071 7.9004 8.2501 8.3177 8.3738 8.4278 8.5934 9.1947
10.6879 11.1121 11.1875 13.2607 13.5166 15.6325 15.7209 15.8470
16.6266 16.7290
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2143-0.1518-0.2857 ( 6530 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3667 -23.3568 -15.8444
-15.8421 -15.8418 -7.5644 -7.3346 -6.8801 -6.8151 -6.5758 -6.5233
-5.3865 -5.3381 -5.1991 -5.1979 -4.9963 -4.9908 5.4993 5.7360
5.9154 6.1192 6.2197 6.2951 6.3825 6.5912 6.6490 6.9873
7.0499 7.5210 8.4473 8.4788 8.5577 8.6451 8.7352 8.9841
10.8649 10.9716 11.0302 13.5858 13.7366 15.4653 15.5302 15.6758
16.6764 16.7819
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2857-0.2232-0.2143 ( 6523 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3633 -23.3603 -15.8447
-15.8420 -15.8419 -7.4824 -7.3811 -6.8796 -6.8562 -6.5595 -6.5440
-5.3424 -5.3335 -5.2382 -5.2324 -4.9830 -4.9770 5.5898 5.6773
6.1131 6.1822 6.3023 6.3523 6.3787 6.5087 6.6075 6.8923
7.0078 7.1762 8.5093 8.5113 8.6074 8.6342 8.8213 8.9069
10.8738 10.9765 11.0005 13.7356 13.7443 15.4443 15.4584 15.6622
16.8253 16.8486
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3571-0.2946-0.1429 ( 6528 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3640 -23.3593 -15.8443
-15.8423 -15.8414 -7.5914 -7.4339 -6.8828 -6.7505 -6.5888 -6.5382
-5.3645 -5.3622 -5.1474 -5.1206 -4.9808 -4.9671 5.4803 5.5683
5.8316 6.0228 6.0779 6.3911 6.4166 6.6166 6.7042 6.9640
7.4204 7.6280 8.3127 8.3596 8.3849 8.4917 8.6923 8.9880
10.8590 11.0170 11.1271 13.5056 13.6198 15.5501 15.6418 15.7700
16.8943 16.9901
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.4286-0.3661-0.0714 ( 6549 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3672 -23.3558 -15.8441
-15.8429 -15.8400 -7.8139 -7.3350 -6.8718 -6.7064 -6.6548 -6.5152
-5.3454 -5.3106 -5.2103 -5.0085 -4.9653 -4.8792 5.2539 5.3821
5.4428 5.6974 6.2488 6.5587 6.6194 6.7685 6.8051 7.0810
7.7255 7.8817 8.0388 8.1121 8.2580 8.3557 8.5843 9.2130
10.6550 11.1840 11.2661 13.1948 13.3413 15.6666 15.8736 15.9834
16.8155 16.9521
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.5000-0.4375 0.0000 ( 6530 PWs) bands (ev):
-55.8477 -36.8320 -29.5956 -29.5954 -29.5954 -23.3693 -23.3535 -15.8438
-15.8434 -15.8389 -7.9359 -7.1778 -6.8436 -6.8310 -6.7384 -6.4099
-5.3255 -5.3066 -5.2809 -4.9487 -4.9382 -4.8206 5.0674 5.2091
5.3628 5.5148 6.5502 6.6276 6.7948 6.8192 6.8891 7.3307
7.3869 7.8105 7.9343 7.9558 7.9816 8.7201 8.7604 9.3468
10.4560 11.2951 11.3204 12.9807 13.1677 15.7137 16.0427 16.0859
16.7084 16.8050
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0625 0.1250-0.4375 ( 6562 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3675 -23.3554 -15.8441
-15.8429 -15.8398 -7.8362 -7.3169 -6.8689 -6.7197 -6.6651 -6.5006
-5.3417 -5.3040 -5.2245 -4.9978 -4.9608 -4.8682 5.2254 5.3484
5.4221 5.6650 6.2889 6.5753 6.6474 6.7814 6.8113 7.1049
7.7139 7.8708 8.0146 8.0876 8.2074 8.4035 8.6087 9.2362
10.6257 11.2029 11.2784 13.1595 13.3085 15.6761 15.9014 16.0058
16.8025 16.9371
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0089 0.0536-0.3661 ( 6537 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3725 -23.3508 -15.8432
-15.8430 -15.8398 -7.8856 -7.0683 -6.8069 -6.7859 -6.7332 -6.4878
-5.3389 -5.3329 -5.3183 -5.0242 -5.0207 -4.8918 5.1880 5.2119
5.5080 5.6215 6.4237 6.4287 6.7447 6.8011 7.0656 7.3808
7.4389 7.6107 7.8719 8.3009 8.3085 8.7777 8.8094 9.3666
10.4457 11.2191 11.2349 12.9692 13.3985 15.6750 15.8877 15.9302
16.3963 16.4313
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0804-0.0179-0.2946 ( 6517 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3754 -23.3484 -15.8428
-15.8423 -15.8407 -7.8082 -7.0145 -6.8035 -6.7137 -6.6875 -6.5315
-5.4126 -5.3393 -5.3079 -5.1262 -5.1083 -4.9875 5.2473 5.3690
5.5500 5.9049 6.2406 6.2683 6.6606 6.7921 6.8436 7.3066
7.5560 7.7910 8.1263 8.5968 8.6159 8.7461 8.8117 9.3509
10.5025 11.0866 11.1112 13.0241 13.5475 15.6294 15.6638 15.7722
16.0998 16.1401
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1518-0.0893-0.2232 ( 6528 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3755 -23.3485 -15.8433
-15.8418 -15.8414 -7.6840 -7.0562 -6.8606 -6.7836 -6.5850 -6.4623
-5.4658 -5.3329 -5.2611 -5.2514 -5.1085 -5.0796 5.3845 5.6678
5.8041 6.0339 6.1108 6.1684 6.3335 6.6026 6.7411 7.2459
7.4715 8.0153 8.4422 8.5959 8.6608 8.8066 8.8889 9.2045
10.7229 10.9129 10.9376 13.3071 13.6447 15.4130 15.5400 15.5943
16.0938 16.1096
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2232-0.1607-0.1518 ( 6525 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3728 -23.3511 -15.8439
-15.8418 -15.8416 -7.6305 -7.1294 -6.8571 -6.8481 -6.5615 -6.4941
-5.4126 -5.3172 -5.2911 -5.2516 -5.0581 -5.0468 5.4600 5.8508
5.9007 6.0143 6.0863 6.2160 6.3309 6.5613 6.6592 7.1924
7.2321 7.7562 8.5421 8.5769 8.6172 8.7672 8.8348 9.1263
10.7887 10.9161 10.9448 13.5152 13.6774 15.4227 15.4604 15.6014
16.2855 16.3058
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2946-0.2321-0.0804 ( 6529 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3678 -23.3557 -15.8442
-15.8420 -15.8416 -7.6130 -7.3694 -6.8939 -6.7304 -6.5930 -6.5180
-5.4233 -5.3316 -5.1575 -5.1245 -5.0117 -5.0022 5.3947 5.7034
5.7671 6.1027 6.2114 6.2555 6.3651 6.5782 6.7063 7.1022
7.2112 7.7664 8.2608 8.4183 8.5128 8.5908 8.7707 8.9558
10.8993 10.9589 11.0819 13.3672 13.7352 15.4829 15.6602 15.7392
16.6434 16.8407
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3661-0.3036-0.0089 ( 6551 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3615 -23.3615 -15.8444
-15.8425 -15.8407 -7.6498 -7.5168 -6.9014 -6.6305 -6.5943 -6.5930
-5.3852 -5.3032 -5.1052 -5.0571 -4.9691 -4.9325 5.3352 5.4475
5.7328 5.8934 5.9811 6.4262 6.4363 6.7416 6.7607 7.1281
7.6742 7.8510 8.0338 8.1607 8.2504 8.4375 8.6097 9.0122
10.8384 11.0815 11.2211 13.2358 13.5443 15.5961 15.8185 15.9314
17.0517 17.1688
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.4375-0.3750 0.0625 ( 6562 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3675 -23.3554 -15.8441
-15.8429 -15.8398 -7.8362 -7.3169 -6.8689 -6.7197 -6.6651 -6.5006
-5.3417 -5.3040 -5.2245 -4.9978 -4.9608 -4.8682 5.2254 5.3484
5.4221 5.6650 6.2889 6.5753 6.6474 6.7814 6.8113 7.1049
7.7139 7.8708 8.0146 8.0876 8.2074 8.4035 8.6087 9.2362
10.6257 11.2029 11.2784 13.1595 13.3085 15.6761 15.9014 16.0058
16.8025 16.9371
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1250 0.1875-0.3750 ( 6537 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3649 -23.3583 -15.8443
-15.8424 -15.8411 -7.6508 -7.4174 -6.8814 -6.7182 -6.6063 -6.5403
-5.3628 -5.3536 -5.1488 -5.0895 -4.9803 -4.9502 5.4241 5.5341
5.7169 5.9409 6.0765 6.4406 6.4528 6.6639 6.7341 6.9871
7.5162 7.7786 8.2345 8.2749 8.3298 8.4861 8.6015 9.0478
10.8177 11.0570 11.1666 13.4279 13.5555 15.5860 15.6974 15.8214
16.8807 16.9985
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0536 0.1161-0.3036 ( 6528 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3734 -23.3503 -15.8433
-15.8423 -15.8409 -7.7726 -7.1211 -6.8284 -6.7204 -6.6639 -6.5155
-5.4126 -5.3393 -5.2641 -5.1234 -5.0660 -4.9824 5.3002 5.4354
5.6428 5.8461 6.2587 6.3129 6.5380 6.7755 6.8834 7.1608
7.3754 7.8942 8.2727 8.5061 8.5694 8.5951 8.7144 9.2769
10.6063 11.0726 11.1169 13.1488 13.5832 15.6126 15.6405 15.7604
16.2909 16.3213
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0179 0.0446-0.2321 ( 6508 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3797 -23.3446 -15.8420
-15.8418 -15.8410 -7.7767 -6.8711 -6.7929 -6.6793 -6.6360 -6.5248
-5.4674 -5.3489 -5.3385 -5.2430 -5.2277 -5.0850 5.2161 5.4908
5.5080 6.0935 6.1058 6.1858 6.3715 6.7796 6.8000 7.6844
7.7800 8.0236 8.1189 8.8577 8.8769 8.9199 8.9381 9.4021
10.4450 10.9595 10.9633 12.9594 13.5108 15.5563 15.5884 15.6220
15.6923 15.7572
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0893-0.0268-0.1607 ( 6515 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3824 -23.3423 -15.8418
-15.8412 -15.8409 -7.7270 -6.8508 -6.8146 -6.6751 -6.5401 -6.4121
-5.5394 -5.3725 -5.3509 -5.3201 -5.3068 -5.1978 5.2528 5.5767
5.6745 5.8630 5.9545 6.0303 6.4596 6.7554 6.8046 7.7689
7.9561 8.3165 8.4579 8.8283 8.9197 9.1116 9.1548 9.3699
10.5394 10.7544 10.7775 13.0450 13.3911 15.2917 15.3847 15.5317
15.5894 15.6345
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1607-0.0982-0.0893 ( 6525 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3809 -23.3437 -15.8423
-15.8413 -15.8410 -7.7081 -6.8666 -6.8227 -6.7755 -6.5144 -6.4302
-5.5051 -5.3916 -5.3332 -5.3055 -5.2407 -5.1786 5.3383 5.6340
5.7163 5.8595 6.0047 6.0200 6.3916 6.7283 6.7746 7.6832
7.7644 8.3492 8.4382 8.7419 8.8217 9.0707 9.1072 9.3151
10.6199 10.7705 10.7917 13.1930 13.4249 15.3381 15.3892 15.5253
15.6937 15.7253
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2321-0.1696-0.0179 ( 6525 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5954 -29.5953 -23.3755 -23.3485 -15.8432
-15.8417 -15.8414 -7.7011 -7.0902 -6.8767 -6.6989 -6.6336 -6.4504
-5.4920 -5.3379 -5.2324 -5.1850 -5.1351 -5.0790 5.3114 5.6083
5.8432 6.0520 6.0672 6.1896 6.4009 6.5865 6.7821 7.1396
7.6233 8.0024 8.3256 8.6322 8.6725 8.7670 8.8657 9.1894
10.7428 10.9330 10.9565 13.1816 13.6795 15.4033 15.6108 15.6768
16.0805 16.1307
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3036-0.2411 0.0536 ( 6532 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3674 -23.3560 -15.8442
-15.8420 -15.8415 -7.6182 -7.4055 -6.8983 -6.6954 -6.6031 -6.5236
-5.4267 -5.3252 -5.1406 -5.0944 -5.0147 -4.9999 5.3591 5.6879
5.7297 6.0897 6.2137 6.2553 6.3327 6.5786 6.7357 7.1787
7.2542 7.7898 8.1863 8.3980 8.4880 8.5430 8.7985 8.9205
10.9230 10.9525 11.1092 13.3026 13.7243 15.4974 15.6983 15.7839
16.6798 16.9260
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3750-0.3125 0.1250 ( 6537 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3649 -23.3583 -15.8443
-15.8424 -15.8411 -7.6508 -7.4174 -6.8814 -6.7182 -6.6063 -6.5403
-5.3628 -5.3536 -5.1488 -5.0895 -4.9803 -4.9502 5.4241 5.5341
5.7169 5.9409 6.0765 6.4406 6.4528 6.6639 6.7341 6.9871
7.5162 7.7786 8.2345 8.2749 8.3298 8.4861 8.6015 9.0478
10.8177 11.0570 11.1666 13.4279 13.5555 15.5860 15.6974 15.8214
16.8807 16.9985
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1875 0.2500-0.3125 ( 6526 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3622 -23.3613 -15.8446
-15.8421 -15.8419 -7.4820 -7.4298 -6.8835 -6.8257 -6.5597 -6.5454
-5.3548 -5.3542 -5.1974 -5.1964 -4.9816 -4.9769 5.5896 5.6239
6.0700 6.1058 6.2790 6.3353 6.3823 6.4960 6.6234 6.9130
7.1685 7.2694 8.4583 8.4717 8.5537 8.5867 8.8489 8.8667
10.8904 10.9733 11.0343 13.6712 13.7280 15.4675 15.5140 15.6852
16.8798 16.9097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1161 0.1786-0.2411 ( 6532 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3724 -23.3514 -15.8438
-15.8419 -15.8416 -7.6436 -7.1624 -6.8722 -6.8032 -6.5819 -6.4864
-5.4329 -5.3285 -5.2402 -5.2294 -5.0538 -5.0419 5.4297 5.7467
5.9308 5.9708 6.1202 6.2360 6.4010 6.5700 6.6909 7.0768
7.2880 7.8204 8.4587 8.5631 8.6264 8.7140 8.8015 9.1195
10.7925 10.9396 10.9720 13.4346 13.7059 15.4276 15.5302 15.6230
16.3207 16.3580
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0446 0.1071-0.1696 ( 6525 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3812 -23.3434 -15.8421
-15.8413 -15.8410 -7.7194 -6.8682 -6.8306 -6.7239 -6.5486 -6.4169
-5.5273 -5.3575 -5.3400 -5.3028 -5.2612 -5.1769 5.2895 5.6195
5.6775 5.8961 5.9757 6.0725 6.3965 6.7262 6.7945 7.6560
7.8590 8.3252 8.4104 8.7550 8.8614 9.0544 9.1100 9.3343
10.5908 10.7828 10.8092 13.1063 13.4480 15.3239 15.4537 15.5372
15.6417 15.7110
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0268 0.0357-0.0982 ( 6512 PWs) bands (ev):
-55.8477 -36.8321 -29.5953 -29.5953 -29.5953 -23.3861 -23.3391 -15.8409
-15.8407 -15.8406 -7.7289 -6.8212 -6.8018 -6.4932 -6.4351 -6.3880
-5.5727 -5.5062 -5.4752 -5.3569 -5.3524 -5.2961 5.1604 5.5105
5.6249 5.7684 5.8876 5.8942 6.6915 6.8141 6.8198 8.1480
8.1916 8.3324 8.8307 9.0380 9.0567 9.3327 9.3390 9.4336
10.4508 10.5767 10.5832 12.9534 13.1280 15.0467 15.0557 15.5035
15.5187 15.5305
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0982-0.0357-0.0268 ( 6512 PWs) bands (ev):
-55.8477 -36.8321 -29.5953 -29.5953 -29.5953 -23.3861 -23.3391 -15.8409
-15.8407 -15.8406 -7.7289 -6.8212 -6.8018 -6.4932 -6.4351 -6.3880
-5.5727 -5.5062 -5.4752 -5.3569 -5.3524 -5.2961 5.1604 5.5105
5.6249 5.7684 5.8876 5.8942 6.6915 6.8141 6.8198 8.1480
8.1916 8.3324 8.8307 9.0380 9.0567 9.3327 9.3390 9.4336
10.4508 10.5767 10.5832 12.9534 13.1280 15.0467 15.0557 15.5035
15.5187 15.5305
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1696-0.1071 0.0446 ( 6525 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3812 -23.3434 -15.8421
-15.8413 -15.8410 -7.7194 -6.8682 -6.8306 -6.7239 -6.5486 -6.4169
-5.5273 -5.3575 -5.3400 -5.3028 -5.2612 -5.1769 5.2895 5.6195
5.6775 5.8961 5.9757 6.0725 6.3965 6.7262 6.7945 7.6560
7.8590 8.3252 8.4104 8.7550 8.8614 9.0544 9.1100 9.3343
10.5908 10.7828 10.8092 13.1063 13.4480 15.3239 15.4537 15.5372
15.6417 15.7110
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2411-0.1786 0.1161 ( 6532 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3724 -23.3514 -15.8438
-15.8419 -15.8416 -7.6436 -7.1624 -6.8722 -6.8032 -6.5819 -6.4864
-5.4329 -5.3285 -5.2402 -5.2294 -5.0538 -5.0419 5.4297 5.7467
5.9308 5.9708 6.1202 6.2360 6.4010 6.5700 6.6909 7.0768
7.2880 7.8204 8.4587 8.5631 8.6264 8.7140 8.8015 9.1195
10.7925 10.9396 10.9720 13.4346 13.7059 15.4276 15.5302 15.6230
16.3207 16.3580
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3125-0.2500 0.1875 ( 6526 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5953 -29.5953 -23.3622 -23.3613 -15.8446
-15.8421 -15.8419 -7.4820 -7.4298 -6.8835 -6.8257 -6.5597 -6.5454
-5.3548 -5.3542 -5.1974 -5.1964 -4.9816 -4.9769 5.5896 5.6239
6.0700 6.1058 6.2790 6.3353 6.3823 6.4960 6.6234 6.9130
7.1685 7.2694 8.4583 8.4717 8.5537 8.5867 8.8489 8.8667
10.8904 10.9733 11.0343 13.6712 13.7280 15.4675 15.5140 15.6852
16.8798 16.9097
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2500 0.4375-0.2500 ( 6534 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3696 -23.3539 -15.8440
-15.8420 -15.8416 -7.6251 -7.3159 -6.9072 -6.7154 -6.6001 -6.4974
-5.4495 -5.3285 -5.1628 -5.1337 -5.0378 -5.0282 5.3686 5.7129
5.8374 6.1468 6.1486 6.2217 6.4642 6.4716 6.7306 6.9809
7.3248 7.8110 8.2571 8.4579 8.5773 8.7004 8.7690 8.9630
10.9109 10.9514 11.0200 13.3218 13.7672 15.4386 15.6853 15.6893
16.5207 16.6735
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1786 0.3661-0.1786 ( 6531 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3634 -23.3599 -15.8443
-15.8424 -15.8414 -7.5846 -7.4353 -6.8961 -6.7440 -6.5873 -6.5387
-5.3753 -5.3522 -5.1461 -5.1222 -4.9809 -4.9659 5.5004 5.5456
5.9412 5.9545 6.0554 6.3941 6.4135 6.6449 6.6783 6.9520
7.4451 7.5748 8.3123 8.3585 8.4325 8.4950 8.6462 8.9996
10.8491 11.0445 11.1081 13.5329 13.6105 15.5337 15.6625 15.7538
16.9423 16.9663
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1071 0.2946-0.1071 ( 6534 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3728 -23.3509 -15.8434
-15.8423 -15.8411 -7.7365 -7.1415 -6.8428 -6.7475 -6.6424 -6.5023
-5.4164 -5.3429 -5.2447 -5.1569 -5.0520 -4.9966 5.3462 5.5477
5.6654 5.8656 6.2421 6.3096 6.4840 6.7472 6.8395 7.1971
7.1990 7.9897 8.3455 8.4585 8.5770 8.5968 8.6928 9.2400
10.6546 11.0517 11.0798 13.2597 13.6081 15.5913 15.6074 15.6898
16.3301 16.3611
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0357 0.2232-0.0357 ( 6511 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3802 -23.3442 -15.8419
-15.8417 -15.8410 -7.7696 -6.8649 -6.7933 -6.6800 -6.6197 -6.5143
-5.4764 -5.3499 -5.3391 -5.2631 -5.2398 -5.1002 5.2189 5.5096
5.5143 6.0721 6.0904 6.2019 6.3309 6.7803 6.7997 7.7338
7.7702 8.1059 8.1247 8.8722 8.8971 8.9435 8.9595 9.4026
10.4489 10.9352 10.9389 12.9643 13.4992 15.5393 15.5620 15.5821
15.6794 15.7239
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0357 0.1518 0.0357 ( 6516 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3839 -23.3410 -15.8414
-15.8411 -15.8409 -7.7358 -6.8356 -6.7989 -6.5904 -6.5119 -6.4345
-5.5396 -5.4116 -5.3802 -5.3502 -5.3411 -5.2199 5.2027 5.5131
5.6762 5.8309 5.9610 5.9612 6.5320 6.7992 6.8106 7.9711
8.0311 8.2692 8.5171 8.9629 8.9897 9.1889 9.1973 9.4192
10.4551 10.7289 10.7333 12.9639 13.3170 15.2468 15.2558 15.5286
15.5604 15.5610
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1071 0.0804 0.1071 ( 6534 PWs) bands (ev):
-55.8477 -36.8321 -29.5954 -29.5953 -29.5953 -23.3831 -23.3418 -15.8419
-15.8410 -15.8409 -7.7127 -6.8343 -6.8236 -6.6994 -6.4578 -6.4181
-5.5162 -5.4686 -5.3359 -5.3215 -5.3151 -5.2349 5.2989 5.6317
5.6803 5.7707 5.9250 5.9508 6.5229 6.7679 6.7857 7.8603
7.9146 8.4379 8.5551 8.8405 8.8805 9.1939 9.2145 9.3446
10.6075 10.6662 10.6921 13.1731 13.2625 15.2449 15.2682 15.4997
15.6000 15.6083
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1786 0.0089 0.1786 ( 6526 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5954 -29.5953 -23.3780 -23.3463 -15.8428
-15.8416 -15.8413 -7.7013 -6.9921 -6.8790 -6.7085 -6.6072 -6.4181
-5.5221 -5.3438 -5.2462 -5.2440 -5.1897 -5.1323 5.3036 5.6574
5.8439 5.9782 5.9863 6.2065 6.2808 6.6165 6.7906 7.3182
7.7514 8.1790 8.3272 8.6605 8.7451 8.8914 9.0116 9.2218
10.7442 10.8350 10.8768 13.1583 13.6159 15.3445 15.5772 15.6346
15.8319 15.9461
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2500-0.0625 0.2500 ( 6534 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3696 -23.3539 -15.8440
-15.8420 -15.8416 -7.6251 -7.3159 -6.9072 -6.7154 -6.6001 -6.4974
-5.4495 -5.3285 -5.1628 -5.1337 -5.0378 -5.0282 5.3686 5.7129
5.8374 6.1468 6.1486 6.2217 6.4642 6.4716 6.7306 6.9809
7.3248 7.8110 8.2571 8.4579 8.5773 8.7004 8.7690 8.9630
10.9109 10.9514 11.0200 13.3218 13.7672 15.4386 15.6853 15.6893
16.5207 16.6735
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.3125 0.5000-0.1875 ( 6533 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3702 -23.3532 -15.8439
-15.8419 -15.8414 -7.7060 -7.2949 -6.8587 -6.6818 -6.6482 -6.5160
-5.4238 -5.3255 -5.1967 -5.0671 -5.0586 -4.9853 5.3133 5.5294
5.7639 5.9129 6.2675 6.2687 6.4021 6.7136 6.7762 7.1470
7.4021 7.7721 8.2521 8.4823 8.4988 8.5642 8.6353 9.1076
10.7859 11.0103 11.1388 13.2020 13.6700 15.5437 15.6688 15.8253
16.5193 16.6448
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.2411 0.4286-0.1161 ( 6540 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3624 -23.3607 -15.8445
-15.8419 -15.8413 -7.5890 -7.5563 -6.8617 -6.6903 -6.5883 -6.5780
-5.3647 -5.3287 -5.1000 -5.0940 -4.9568 -4.9528 5.3902 5.4793
5.7639 5.7945 6.1853 6.2924 6.4839 6.6908 6.7499 7.0700
7.6481 7.8214 8.0860 8.1518 8.3050 8.3924 8.8181 8.8838
10.9214 10.9715 11.2220 13.2961 13.5716 15.6216 15.7164 15.9175
17.0177 17.1578
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.1696 0.3571-0.0446 ( 6541 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3686 -23.3546 -15.8441
-15.8422 -15.8409 -7.7428 -7.3276 -6.8355 -6.7159 -6.6334 -6.5388
-5.3739 -5.3305 -5.2027 -5.0566 -5.0058 -4.9379 5.3197 5.4550
5.6190 5.8365 6.2117 6.4072 6.4978 6.7418 6.7720 7.2276
7.4169 7.7839 8.2398 8.3004 8.3835 8.5222 8.5528 9.1468
10.7362 11.0750 11.2062 13.2136 13.5562 15.6503 15.6837 15.8927
16.6585 16.8064
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0982 0.2857 0.0268 ( 6519 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3753 -23.3485 -15.8429
-15.8422 -15.8409 -7.7857 -7.0387 -6.8136 -6.7083 -6.6768 -6.5182
-5.4272 -5.3394 -5.2927 -5.1412 -5.1096 -5.0029 5.2697 5.4149
5.5896 5.9339 6.2143 6.2585 6.6032 6.7881 6.8001 7.2592
7.5394 7.8518 8.2197 8.6083 8.6494 8.6998 8.7835 9.3244
10.5476 11.0571 11.0895 13.0695 13.5744 15.6053 15.6254 15.7479
16.1075 16.1511
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0268 0.2143 0.0982 ( 6512 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3793 -23.3450 -15.8423
-15.8417 -15.8411 -7.7407 -6.9133 -6.8249 -6.7159 -6.6094 -6.4572
-5.4981 -5.3470 -5.3048 -5.2643 -5.2151 -5.1129 5.2723 5.5694
5.5969 6.0375 6.0715 6.2255 6.2859 6.7149 6.7948 7.5207
7.7724 8.1185 8.3317 8.7366 8.8357 8.9240 8.9688 9.3421
10.5551 10.9042 10.9122 13.0675 13.5357 15.4253 15.5734 15.6000
15.7261 15.8303
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0446 0.1429 0.1696 ( 6520 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3798 -23.3447 -15.8425
-15.8414 -15.8411 -7.7069 -6.9084 -6.8613 -6.7384 -6.5651 -6.4146
-5.5232 -5.3455 -5.3168 -5.2762 -5.2204 -5.1601 5.3146 5.6688
5.7517 5.9012 5.9714 6.1320 6.3340 6.6790 6.7875 7.5072
7.7958 8.2761 8.3988 8.6882 8.7991 8.9899 9.0781 9.2789
10.6749 10.7895 10.8348 13.1614 13.5188 15.3277 15.5268 15.5477
15.7178 15.8114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1161 0.0714 0.2411 ( 6520 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5953 -29.5953 -23.3765 -23.3476 -15.8429
-15.8419 -15.8412 -7.7258 -7.0151 -6.8331 -6.7602 -6.6139 -6.4712
-5.4668 -5.3396 -5.2738 -5.2336 -5.1293 -5.0676 5.3341 5.5732
5.6593 6.0536 6.1320 6.1839 6.4099 6.6609 6.7678 7.3326
7.5064 8.0716 8.3667 8.5989 8.7253 8.7924 8.8552 9.2789
10.6285 10.9546 10.9775 13.1890 13.6058 15.4756 15.5739 15.6097
16.0116 16.0462
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1875 0.0000 0.3125 ( 6533 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3702 -23.3532 -15.8439
-15.8419 -15.8414 -7.7060 -7.2949 -6.8587 -6.6818 -6.6482 -6.5160
-5.4238 -5.3255 -5.1967 -5.0671 -5.0586 -4.9853 5.3133 5.5294
5.7639 5.9129 6.2675 6.2687 6.4021 6.7136 6.7762 7.1470
7.4021 7.7721 8.2521 8.4823 8.4988 8.5642 8.6353 9.1076
10.7859 11.0103 11.1388 13.2020 13.6700 15.5437 15.6688 15.8253
16.5193 16.6448
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0000 0.1875-0.5000 ( 6582 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3647 -23.3582 -15.8448
-15.8421 -15.8402 -7.7675 -7.4759 -6.7908 -6.7354 -6.6231 -6.5602
-5.3125 -5.2940 -5.1795 -5.0357 -4.9286 -4.8761 5.2991 5.3574
5.3787 5.9106 5.9486 6.5196 6.6759 6.7861 6.8048 7.2733
7.5534 7.7771 7.9747 8.1435 8.2639 8.4494 8.5411 9.0894
10.7734 11.1015 11.3174 13.0896 13.3962 15.7080 15.8349 16.0814
16.9964 17.2874
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0714 0.1161-0.4286 ( 6544 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3679 -23.3551 -15.8440
-15.8430 -15.8398 -7.8377 -7.2983 -6.8765 -6.7119 -6.6719 -6.4994
-5.3453 -5.3080 -5.2272 -4.9992 -4.9661 -4.8711 5.2218 5.3585
5.4397 5.6435 6.3251 6.5575 6.6392 6.7921 6.8104 7.0832
7.7215 7.8769 8.0457 8.0982 8.1725 8.4140 8.6233 9.2465
10.6145 11.2099 11.2669 13.1737 13.3081 15.6716 15.9051 15.9828
16.7743 16.8958
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1429 0.0446-0.3571 ( 6541 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3698 -23.3535 -15.8439
-15.8424 -15.8406 -7.7814 -7.2638 -6.8319 -6.7240 -6.6475 -6.5320
-5.3673 -5.3337 -5.2311 -5.0529 -5.0118 -4.9284 5.2979 5.3941
5.6295 5.7281 6.3047 6.4114 6.5172 6.7796 6.8196 7.2371
7.4067 7.7798 8.2696 8.3105 8.3694 8.4738 8.6136 9.2160
10.6636 11.1142 11.2081 13.1772 13.5152 15.6557 15.7158 15.8908
16.5832 16.6871
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2143-0.0268-0.2857 ( 6527 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3701 -23.3534 -15.8439
-15.8418 -15.8416 -7.6623 -7.3086 -6.8909 -6.6803 -6.6324 -6.4992
-5.4476 -5.3263 -5.1712 -5.0954 -5.0562 -5.0163 5.3284 5.6299
5.8161 6.0285 6.1910 6.2773 6.3586 6.6191 6.7645 7.0412
7.3906 7.8324 8.2085 8.4937 8.5481 8.6277 8.7233 9.0272
10.8628 10.9637 11.0805 13.2427 13.7338 15.4743 15.6763 15.7686
16.5067 16.6458
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2857-0.0982-0.2143 ( 6529 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3687 -23.3548 -15.8441
-15.8420 -15.8417 -7.6205 -7.3163 -6.8854 -6.7591 -6.5923 -6.5097
-5.4207 -5.3349 -5.1795 -5.1547 -5.0152 -5.0059 5.4164 5.7164
5.8056 6.0605 6.2134 6.2788 6.3692 6.6242 6.6914 7.0244
7.1953 7.7556 8.3272 8.4607 8.5455 8.6393 8.7216 9.0130
10.8614 10.9674 11.0573 13.4119 13.7351 15.4725 15.6174 15.7036
16.5772 16.7163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3571-0.1696-0.1429 ( 6531 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3658 -23.3575 -15.8442
-15.8425 -15.8412 -7.6496 -7.3763 -6.8858 -6.7335 -6.6097 -6.5294
-5.3631 -5.3622 -5.1621 -5.1089 -4.9850 -4.9583 5.4304 5.5865
5.7726 5.8773 6.1488 6.4147 6.4383 6.6925 6.7156 6.9684
7.4065 7.7532 8.3009 8.3586 8.3779 8.5167 8.5555 9.0714
10.8014 11.0657 11.1317 13.4917 13.5570 15.5669 15.6751 15.7713
16.8110 16.9047
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.4286-0.2411-0.0714 ( 6550 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3620 -23.3610 -15.8447
-15.8416 -15.8412 -7.6267 -7.5673 -6.8340 -6.6800 -6.6001 -6.5931
-5.3331 -5.3296 -5.1050 -5.0882 -4.9401 -4.9319 5.3705 5.4160
5.6796 5.7526 6.1666 6.3043 6.5680 6.7293 6.7762 7.0936
7.7278 7.9049 8.0024 8.0351 8.2864 8.3549 8.8139 8.8890
10.9237 10.9688 11.2641 13.2233 13.5179 15.6823 15.7221 15.9860
17.0957 17.1488
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.5000-0.3125 0.0000 ( 6582 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5954 -23.3647 -23.3582 -15.8448
-15.8421 -15.8402 -7.7675 -7.4759 -6.7908 -6.7354 -6.6231 -6.5602
-5.3125 -5.2940 -5.1795 -5.0357 -4.9286 -4.8761 5.2991 5.3574
5.3787 5.9106 5.9486 6.5196 6.6759 6.7861 6.8048 7.2733
7.5534 7.7771 7.9747 8.1435 8.2639 8.4494 8.5411 9.0894
10.7734 11.1015 11.3174 13.0896 13.3962 15.7080 15.8349 16.0814
16.9964 17.2874
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k =-0.0625 0.2500-0.4375 ( 6548 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3616 -23.3614 -15.8448
-15.8414 -15.8412 -7.6290 -7.5806 -6.8256 -6.6732 -6.6083 -6.5965
-5.3266 -5.3252 -5.0985 -5.0956 -4.9316 -4.9284 5.3567 5.4028
5.6932 5.7018 6.1777 6.2918 6.5910 6.7448 6.7807 7.1173
7.7317 7.8815 8.0135 8.0160 8.2865 8.3385 8.8480 8.8554
10.9424 10.9515 11.2763 13.1949 13.5054 15.6984 15.7270 16.0075
17.1241 17.1459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0089 0.1786-0.3661 ( 6547 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3681 -23.3551 -15.8442
-15.8420 -15.8409 -7.7438 -7.3587 -6.8245 -6.7143 -6.6287 -6.5482
-5.3691 -5.3211 -5.1996 -5.0432 -5.0015 -4.9306 5.3089 5.4367
5.5871 5.8712 6.1610 6.4317 6.5055 6.7158 6.7834 7.3074
7.4485 7.7070 8.2334 8.2444 8.3718 8.5231 8.5598 9.1254
10.7547 11.0682 11.2272 13.1790 13.5491 15.6736 15.6843 15.9318
16.7000 16.8822
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.0804 0.1071-0.2946 ( 6527 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3736 -23.3501 -15.8432
-15.8423 -15.8410 -7.7585 -7.1094 -6.8342 -6.7339 -6.6543 -6.5075
-5.4181 -5.3421 -5.2604 -5.1485 -5.0658 -4.9945 5.3200 5.4845
5.6348 5.8781 6.2399 6.2971 6.5303 6.7639 6.8442 7.2006
7.2978 7.9781 8.2851 8.5064 8.5985 8.6078 8.7190 9.2722
10.6155 11.0609 11.0894 13.1903 13.5924 15.6009 15.6269 15.7061
16.2735 16.2935
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.1518 0.0357-0.2232 ( 6521 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5954 -29.5953 -23.3767 -23.3475 -15.8430
-15.8417 -15.8413 -7.7084 -7.0337 -6.8654 -6.7215 -6.6167 -6.4465
-5.4945 -5.3400 -5.2524 -5.2229 -5.1491 -5.0920 5.3164 5.6082
5.7755 6.0425 6.0852 6.1872 6.3467 6.6155 6.7806 7.2493
7.6460 8.0581 8.3668 8.6260 8.7122 8.8193 8.9079 9.2329
10.6972 10.9192 10.9341 13.1771 13.6389 15.3994 15.5922 15.6381
15.9724 16.0406
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2232-0.0357-0.1518 ( 6521 PWs) bands (ev):
-55.8477 -36.8320 -29.5954 -29.5954 -29.5953 -23.3767 -23.3475 -15.8430
-15.8417 -15.8413 -7.7084 -7.0337 -6.8654 -6.7215 -6.6167 -6.4465
-5.4945 -5.3400 -5.2524 -5.2229 -5.1491 -5.0920 5.3164 5.6082
5.7755 6.0425 6.0852 6.1872 6.3467 6.6155 6.7806 7.2493
7.6460 8.0581 8.3668 8.6260 8.7122 8.8193 8.9079 9.2329
10.6972 10.9192 10.9341 13.1771 13.6389 15.3994 15.5922 15.6381
15.9724 16.0406
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.2946-0.1071-0.0804 ( 6527 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3736 -23.3501 -15.8432
-15.8423 -15.8410 -7.7585 -7.1094 -6.8342 -6.7339 -6.6543 -6.5075
-5.4181 -5.3421 -5.2604 -5.1485 -5.0658 -4.9945 5.3200 5.4845
5.6348 5.8781 6.2399 6.2971 6.5303 6.7639 6.8442 7.2006
7.2978 7.9781 8.2851 8.5064 8.5985 8.6078 8.7190 9.2722
10.6155 11.0609 11.0894 13.1903 13.5924 15.6009 15.6269 15.7061
16.2735 16.2935
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.3661-0.1786-0.0089 ( 6547 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3681 -23.3551 -15.8442
-15.8420 -15.8409 -7.7438 -7.3587 -6.8245 -6.7143 -6.6287 -6.5482
-5.3691 -5.3211 -5.1996 -5.0432 -5.0015 -4.9306 5.3089 5.4367
5.5871 5.8712 6.1610 6.4317 6.5055 6.7158 6.7834 7.3074
7.4485 7.7070 8.2334 8.2444 8.3718 8.5231 8.5598 9.1254
10.7547 11.0682 11.2272 13.1790 13.5491 15.6736 15.6843 15.9318
16.7000 16.8822
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
k = 0.4375-0.2500 0.0625 ( 6548 PWs) bands (ev):
-55.8477 -36.8320 -29.5955 -29.5954 -29.5953 -23.3616 -23.3614 -15.8448
-15.8414 -15.8412 -7.6290 -7.5806 -6.8256 -6.6732 -6.6083 -6.5965
-5.3266 -5.3252 -5.0985 -5.0956 -4.9316 -4.9284 5.3567 5.4028
5.6932 5.7018 6.1777 6.2918 6.5910 6.7448 6.7807 7.1173
7.7317 7.8815 8.0135 8.0160 8.2865 8.3385 8.8480 8.8554
10.9424 10.9515 11.2763 13.1949 13.5054 15.6984 15.7270 16.0075
17.1241 17.1459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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
highest occupied, lowest unoccupied level (ev): 9.4442 10.4450
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.50000 -0.50000 0.50000
Modulus of the vector (1/bohr): 0.72876
Number of k-points per string: 8
Number of different strings : 12
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Sc 11.000 0.0000 0.0000 0.0000 0.00000 (mod 1)
2 V 13.000 1.0000 1.0000 1.0000 -0.50000 (mod 1)
3 O 6.000 0.0000 0.0000 -0.5000 0.50000 (mod 2)
4 O 6.000 0.0000 0.0000 0.5000 -0.50000 (mod 2)
5 O 6.000 0.0000 0.5000 0.0000 0.50000 (mod 2)
6 O 6.000 0.0000 -0.5000 0.0000 -0.50000 (mod 2)
7 O 6.000 -0.5000 0.0000 0.0000 0.50000 (mod 2)
8 O 6.000 0.5000 0.0000 0.0000 -0.50000 (mod 2)
9 Sr 10.000 0.5000 0.5000 0.5000 0.50000 (mod 2)
10 Sr 10.000 -0.5000 -0.5000 -0.5000 -0.50000 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.50000 (mod 1)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
============================================================================
String Weight First k-point in string Phase
----------------------------------------------------------------------------
1 0.062500 -0.2500 0.3125 -0.2500 -0.00000
2 0.125000 -0.3125 0.3750 -0.1875 -0.00000
3 0.125000 -0.3750 0.4375 -0.1250 -0.00000
4 0.062500 -0.4375 0.5000 -0.0625 -0.00000
5 0.062500 0.0000 0.0625 -0.5000 0.00000
6 0.125000 -0.0625 0.1250 -0.4375 -0.00000
7 0.125000 -0.1250 0.1875 -0.3750 -0.00000
8 0.062500 -0.1875 0.2500 -0.3125 -0.00000
9 0.062500 -0.2500 0.4375 -0.2500 -0.00000
10 0.062500 -0.3125 0.5000 -0.1875 -0.00000
11 0.062500 0.0000 0.1875 -0.5000 -0.00000
12 0.062500 -0.0625 0.2500 -0.4375 0.00000
----------------------------------------------------------------------------
ELECTRONIC PHASE: -0.00000
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.50000
Electronic Phase: -0.00000
TOTAL PHASE: 0.50000 MOD_TOT: 1
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 1
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 5.2797118 (mod 10.5594236) (e/Omega).bohr
P = 0.0063417 (mod 0.0126834) e/bohr^2
P = 0.3628380 (mod 0.7256759) C/m^2
The polarization direction is: ( 0.70711 , 0.00000 , 0.70711 )
==================================================
Writing all to output data dir ./out/prefix.save/
init_run : 0.09s CPU 0.11s WALL ( 1 calls)
electrons : 61.45s CPU 64.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 96 calls)
wfcinit:wfcr : 1.48s CPU 1.54s WALL ( 96 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 59.72s CPU 63.07s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 264 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 264 calls)
cegterg : 44.06s CPU 45.25s WALL ( 377 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 14.28s CPU 14.43s WALL ( 6937 calls)
cegterg:over : 0.99s CPU 1.03s WALL ( 6841 calls)
cegterg:upda : 0.14s CPU 0.14s WALL ( 6841 calls)
cegterg:last : 0.29s CPU 0.29s WALL ( 2931 calls)
h_psi : 28.53s CPU 29.58s WALL ( 7314 calls)
s_psi : 0.25s CPU 0.26s WALL ( 7314 calls)
g_psi : 0.02s CPU 0.02s WALL ( 6841 calls)
Called by h_psi:
h_psi:calbec : 0.83s CPU 0.86s WALL ( 7314 calls)
vloc_psi : 27.31s CPU 28.31s WALL ( 7314 calls)
vloc_psi:tg_ : 0.03s CPU 0.03s WALL ( 7314 calls)
add_vuspsi : 0.35s CPU 0.37s WALL ( 7314 calls)
General routines
calbec : 0.89s CPU 0.92s WALL ( 7482 calls)
fft : 0.02s CPU 0.02s WALL ( 13 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 26.60s CPU 27.57s WALL ( 324836 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.02s CPU 2.07s WALL ( 360 calls)
Parallel routines
fft_scatt_xy : 0.78s CPU 0.81s WALL ( 324850 calls)
fft_scatt_yz : 21.86s CPU 22.68s WALL ( 324850 calls)
fft_scatt_tg : 0.48s CPU 0.51s WALL ( 324836 calls)
PWSCF : 1m 6.54s CPU 1m18.08s WALL
This run was terminated on: 16:26:52 8Feb2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
Program PWSCF v.7.1 starts on 8Feb2024 at 16:25:16
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 128 processors
MPI processes distributed on 4 nodes
241094 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
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 16
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 481 229 64 19674 6525 991
Max 482 231 65 19677 6526 994
Sum 3853 1843 517 157405 52201 7943
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.4666 a.u.
unit-cell volume = 832.5410 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 80.00
number of Kohn-Sham states= 40
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 500.0000 Ry
scf convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.466640 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) = ( 1.000000 0.000000 1.000000 )
a(2) = ( 1.000000 1.000000 0.000000 )
a(3) = ( 0.000000 1.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.500000 -0.500000 0.500000 )
b(2) = ( 0.500000 0.500000 -0.500000 )
b(3) = ( -0.500000 0.500000 0.500000 )
PseudoPot. # 1 for Sc read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/Sc.pbe_v1.uspp.f.upf
MD5 check sum: db30a2753ba66ef00f23801d899b7e7f
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 849 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 2 for V read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/V.pbe_v1.4.uspp.f.upf
MD5 check sum: 22b79981416ebb76fdaf5b1b8640f6fb
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 853 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
PseudoPot. # 3 for O read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/O.pbe_v1.2.uspp.f.upf
MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 5 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
0.900 0.900
PseudoPot. # 4 for Sr read from file:
/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt/Sr.pbe_v1.uspp.f.upf
MD5 check sum: 6b418c05fbe9db5448babca5e47b7a5b
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400
1.400 1.400
atomic species valence mass pseudopotential
Sc 11.00 44.95600 Sc( 1.00)
V 13.00 50.94200 V ( 1.00)
O 6.00 15.99900 O ( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 1 -1 0 )
( 1 0 -1 )
( 1 0 0 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 0 1 )
( -1 0 1 )
( 0 -1 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 1 )
( 0 -1 1 )
( 0 0 1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 0 1 0 )
( 0 1 -1 )
( -1 1 0 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 -1 )
( 1 0 0 )
( 1 -1 0 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 -1 )
( 0 1 -1 )
( 1 0 -1 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 1 -1 0 )
( 0 -1 1 )
( 0 -1 0 )
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 1 0 -1 )
( 0 0 -1 )
( 0 1 -1 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( -1 0 1 )
( -1 1 0 )
( -1 0 0 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 1 -1 )
( 0 0 -1 )
( 1 0 -1 )
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 -1 )
( 0 1 -1 )
( 0 0 -1 )
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( 0 -1 0 )
( 0 -1 1 )
( 1 -1 0 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 1 )
( -1 0 0 )
( -1 1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 0 0 1 )
( 0 -1 1 )
( -1 0 1 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( -1 1 0 )
( 0 1 -1 )
( 0 1 0 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( -1 0 1 )
( 0 0 1 )
( 0 -1 1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 1 0 -1 )
( 1 -1 0 )
( 1 0 0 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Sc tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 V tau( 2) = ( 1.0000000 1.0000000 1.0000000 )
3 O tau( 3) = ( 0.0000000 0.0000000 -0.5000000 )
4 O tau( 4) = ( 0.0000000 0.0000000 0.5000000 )
5 O tau( 5) = ( 0.0000000 0.5000000 0.0000000 )
6 O tau( 6) = ( 0.0000000 -0.5000000 0.0000000 )
7 O tau( 7) = ( -0.5000000 0.0000000 0.0000000 )
8 O tau( 8) = ( 0.5000000 0.0000000 0.0000000 )
9 Sr tau( 9) = ( 0.5000000 0.5000000 0.5000000 )
10 Sr tau( 10) = ( -0.5000000 -0.5000000 -0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Sc tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 V tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
3 O tau( 3) = ( -0.2500000 0.2500000 -0.2500000 )
4 O tau( 4) = ( 0.2500000 -0.2500000 0.2500000 )
5 O tau( 5) = ( -0.2500000 0.2500000 0.2500000 )
6 O tau( 6) = ( 0.2500000 -0.2500000 -0.2500000 )
7 O tau( 7) = ( -0.2500000 -0.2500000 0.2500000 )
8 O tau( 8) = ( 0.2500000 0.2500000 -0.2500000 )
9 Sr tau( 9) = ( 0.2500000 0.2500000 0.2500000 )
10 Sr tau( 10) = ( -0.2500000 -0.2500000 -0.2500000 )
number of k points= 29
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0312500
k( 3) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 4) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0312500
k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250
k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375
k( 7) = ( -0.0625000 0.1875000 0.0625000), wk = 0.0937500
k( 8) = ( -0.1250000 0.2500000 0.1250000), wk = 0.0937500
k( 9) = ( 0.3125000 -0.1875000 -0.3125000), wk = 0.0937500
k( 10) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0937500
k( 11) = ( 0.1875000 -0.0625000 -0.1875000), wk = 0.0937500
k( 12) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0468750
k( 13) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
k( 14) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0937500
k( 15) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0937500
k( 16) = ( 0.3125000 -0.0625000 -0.3125000), wk = 0.0937500
k( 17) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0468750
k( 18) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375
k( 19) = ( 0.4375000 -0.0625000 -0.4375000), wk = 0.0937500
k( 20) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0468750
k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188
k( 22) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500
k( 23) = ( 0.4375000 -0.1875000 -0.3125000), wk = 0.1875000
k( 24) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0937500
k( 25) = ( 0.5000000 -0.1250000 -0.3750000), wk = 0.0937500
k( 26) = ( 0.4375000 -0.0625000 -0.3125000), wk = 0.1875000
k( 27) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0937500
k( 28) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750
k( 29) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0312500
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375
k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500
k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500
k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0937500
k( 10) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0937500
k( 11) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0937500
k( 12) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0468750
k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375
k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500
k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 16) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0937500
k( 17) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0468750
k( 18) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375
k( 19) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0937500
k( 20) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0468750
k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188
k( 22) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500
k( 23) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.1875000
k( 24) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0937500
k( 25) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500
k( 26) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.1875000
k( 27) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0937500
k( 28) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0468750
k( 29) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0234375
Dense grid: 157405 G-vectors FFT dimensions: ( 75, 75, 75)
Smooth grid: 52201 G-vectors FFT dimensions: ( 54, 54, 54)
Dynamical RAM for wfc: 0.50 MB
Dynamical RAM for wfc (w. buffer): 1.49 MB
Dynamical RAM for str. fact: 1.20 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.87 MB
Dynamical RAM for qrad: 7.18 MB
Dynamical RAM for rho,v,vnew: 2.19 MB
Dynamical RAM for rhoin: 0.73 MB
Dynamical RAM for rho*nmix: 4.80 MB
Dynamical RAM for G-vectors: 1.18 MB
Dynamical RAM for h,s,v(r/c): 0.29 MB
Dynamical RAM for <psi|beta>: 0.09 MB
Dynamical RAM for psi: 1.00 MB
Dynamical RAM for hpsi: 1.00 MB
Dynamical RAM for spsi: 1.00 MB
Dynamical RAM for wfcinit/wfcrot: 1.94 MB
Dynamical RAM for addusdens: 3.88 MB
Dynamical RAM for addusforce: 3.96 MB
Dynamical RAM for addusstress: 3.91 MB
Estimated static dynamical RAM per process > 19.48 MB
Estimated max dynamical RAM per process > 28.25 MB
Estimated total dynamical RAM > 2.97 GB
Check: negative core charge= -0.000003
Initial potential from superposition of free atoms
starting charge 79.9291, renormalised to 80.0000
negative rho (up, down): 1.271E-01 0.000E+00
Starting wfcs are 73 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239547 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 1.308E-01 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -571.58099824 Ry
estimated scf accuracy < 5.27812034 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239491 MiB available memory on the node where the printing process lives
------------------
ethr = 6.60E-03, avg # of iterations = 6.8
negative rho (up, down): 1.289E-01 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -568.73324069 Ry
estimated scf accuracy < 63.46986107 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239461 MiB available memory on the node where the printing process lives
------------------
ethr = 6.60E-03, avg # of iterations = 7.3
negative rho (up, down): 1.307E-01 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -574.10301999 Ry
estimated scf accuracy < 1.47325684 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239446 MiB available memory on the node where the printing process lives
------------------
ethr = 1.84E-03, avg # of iterations = 5.4
negative rho (up, down): 1.319E-01 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -574.49191505 Ry
estimated scf accuracy < 0.05828375 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239435 MiB available memory on the node where the printing process lives
------------------
ethr = 7.29E-05, avg # of iterations = 8.9
negative rho (up, down): 1.328E-01 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -574.65570754 Ry
estimated scf accuracy < 0.35279561 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239410 MiB available memory on the node where the printing process lives
------------------
ethr = 7.29E-05, avg # of iterations = 4.7
negative rho (up, down): 1.336E-01 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -574.68368807 Ry
estimated scf accuracy < 0.01117049 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239404 MiB available memory on the node where the printing process lives
------------------
ethr = 1.40E-05, avg # of iterations = 6.1
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -574.69262738 Ry
estimated scf accuracy < 0.03434935 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239391 MiB available memory on the node where the printing process lives
------------------
ethr = 1.40E-05, avg # of iterations = 5.0
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -574.69811037 Ry
estimated scf accuracy < 0.00287882 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239389 MiB available memory on the node where the printing process lives
------------------
ethr = 3.60E-06, avg # of iterations = 3.2
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -574.69985931 Ry
estimated scf accuracy < 0.00152583 Ry
iteration # 10 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239383 MiB available memory on the node where the printing process lives
------------------
ethr = 1.91E-06, avg # of iterations = 6.0
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -574.71156721 Ry
estimated scf accuracy < 0.00187900 Ry
iteration # 11 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239381 MiB available memory on the node where the printing process lives
------------------
ethr = 1.91E-06, avg # of iterations = 1.0
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -574.71090194 Ry
estimated scf accuracy < 0.00240572 Ry
iteration # 12 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239377 MiB available memory on the node where the printing process lives
------------------
ethr = 1.91E-06, avg # of iterations = 4.7
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -574.71118808 Ry
estimated scf accuracy < 0.00042837 Ry
iteration # 13 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239375 MiB available memory on the node where the printing process lives
------------------
ethr = 5.35E-07, avg # of iterations = 5.2
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -574.71303474 Ry
estimated scf accuracy < 0.00089418 Ry
iteration # 14 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239374 MiB available memory on the node where the printing process lives
------------------
ethr = 5.35E-07, avg # of iterations = 4.0
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 3.9 secs
total energy = -574.71309052 Ry
estimated scf accuracy < 0.00007267 Ry
iteration # 15 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239372 MiB available memory on the node where the printing process lives
------------------
ethr = 9.08E-08, avg # of iterations = 2.9
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -574.71628973 Ry
estimated scf accuracy < 0.00061517 Ry
iteration # 16 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239371 MiB available memory on the node where the printing process lives
------------------
ethr = 9.08E-08, avg # of iterations = 4.5
negative rho (up, down): 1.337E-01 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -574.71629355 Ry
estimated scf accuracy < 0.00029746 Ry
iteration # 17 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239369 MiB available memory on the node where the printing process lives
------------------
ethr = 9.08E-08, avg # of iterations = 1.2
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -574.71627794 Ry
estimated scf accuracy < 0.00025605 Ry
iteration # 18 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239372 MiB available memory on the node where the printing process lives
------------------
ethr = 9.08E-08, avg # of iterations = 3.8
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -574.71626804 Ry
estimated scf accuracy < 0.00009114 Ry
iteration # 19 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239371 MiB available memory on the node where the printing process lives
------------------
ethr = 9.08E-08, avg # of iterations = 4.8
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -574.71627957 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 20 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239368 MiB available memory on the node where the printing process lives
------------------
ethr = 8.32E-10, avg # of iterations = 6.6
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -574.71628018 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 21 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239366 MiB available memory on the node where the printing process lives
------------------
ethr = 8.32E-10, avg # of iterations = 1.1
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -574.71627978 Ry
estimated scf accuracy < 0.00000183 Ry
iteration # 22 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239366 MiB available memory on the node where the printing process lives
------------------
ethr = 8.32E-10, avg # of iterations = 5.1
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.1 secs
total energy = -574.71628007 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 23 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239364 MiB available memory on the node where the printing process lives
------------------
ethr = 5.03E-10, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.2 secs
total energy = -574.71628001 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 24 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239364 MiB available memory on the node where the printing process lives
------------------
ethr = 3.71E-10, avg # of iterations = 3.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.3 secs
total energy = -574.71628005 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 25 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239364 MiB available memory on the node where the printing process lives
------------------
ethr = 9.38E-11, avg # of iterations = 3.4
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -574.71628005 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 26 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239364 MiB available memory on the node where the printing process lives
------------------
ethr = 9.38E-11, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 27 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239362 MiB available memory on the node where the printing process lives
------------------
ethr = 9.38E-11, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.7 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 28 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239362 MiB available memory on the node where the printing process lives
------------------
ethr = 9.38E-11, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -574.71628001 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 29 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239361 MiB available memory on the node where the printing process lives
------------------
ethr = 9.38E-11, avg # of iterations = 4.9
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 5.9 secs
total energy = -574.71628003 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 30 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239361 MiB available memory on the node where the printing process lives
------------------
ethr = 4.89E-11, avg # of iterations = 2.4
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.1 secs
total energy = -574.71628003 Ry
estimated scf accuracy < 9.8E-09 Ry
iteration # 31 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239360 MiB available memory on the node where the printing process lives
------------------
ethr = 1.22E-11, avg # of iterations = 5.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 32 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239359 MiB available memory on the node where the printing process lives
------------------
ethr = 2.36E-12, avg # of iterations = 1.5
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.3 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 33 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239356 MiB available memory on the node where the printing process lives
------------------
ethr = 2.16E-12, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.5 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 34 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239357 MiB available memory on the node where the printing process lives
------------------
ethr = 1.88E-12, avg # of iterations = 1.2
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.8 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 35 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239356 MiB available memory on the node where the printing process lives
------------------
ethr = 1.88E-12, avg # of iterations = 1.7
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 6.9 secs
total energy = -574.71628003 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 36 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239355 MiB available memory on the node where the printing process lives
------------------
ethr = 1.88E-12, avg # of iterations = 5.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 7.0 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 9.8E-10 Ry
iteration # 37 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239353 MiB available memory on the node where the printing process lives
------------------
ethr = 1.23E-12, avg # of iterations = 1.3
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 7.2 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 38 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239352 MiB available memory on the node where the printing process lives
------------------
ethr = 1.23E-12, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 7.3 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 39 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239355 MiB available memory on the node where the printing process lives
------------------
ethr = 1.23E-12, avg # of iterations = 1.0
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 7.5 secs
total energy = -574.71628004 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 40 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
239353 MiB available memory on the node where the printing process lives
------------------
ethr = 1.23E-12, avg # of iterations = 3.2
negative rho (up, down): 1.338E-01 0.000E+00
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev):
-55.8478 -36.8321 -29.5954 -29.5954 -29.5954 -23.3881 -23.3374 -15.8404
-15.8404 -15.8404 -7.7304 -6.8016 -6.8016 -6.3587 -6.3587 -6.3587
-5.5982 -5.5982 -5.5982 -5.3640 -5.3640 -5.3640 5.0791 5.4953
5.4953 5.8400 5.8400 5.8400 6.8303 6.8303 6.8303 8.3516
8.3516 8.3516 9.1482 9.1482 9.1482 9.4572 9.4572 9.4572
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.0625 0.0625 0.0625 ( 6510 PWs) bands (ev):
-55.8478 -36.8321 -29.5954 -29.5954 -29.5954 -23.3861 -23.3392 -15.8410
-15.8406 -15.8406 -7.7253 -6.8134 -6.8134 -6.5250 -6.3944 -6.3944
-5.5512 -5.5512 -5.4555 -5.3480 -5.3480 -5.3087 5.1782 5.5596
5.5596 5.8005 5.8769 5.8769 6.7006 6.8108 6.8108 8.1436
8.1436 8.3895 8.8826 9.0123 9.0123 9.3488 9.3488 9.4102
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.1250 0.1250 0.1250 ( 6525 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3803 -23.3443 -15.8426
-15.8412 -15.8412 -7.6925 -6.8410 -6.8410 -6.8392 -6.4679 -6.4679
-5.4486 -5.4486 -5.3123 -5.3123 -5.2171 -5.1744 5.3917 5.7402
5.7402 5.8072 5.9947 5.9947 6.3697 6.7364 6.7364 7.6764
7.6764 8.2813 8.4990 8.7483 8.7483 9.0862 9.0862 9.2789
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.1875 0.1875 0.1875 ( 6520 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3717 -23.3522 -15.8441
-15.8417 -15.8417 -7.5995 -7.1515 -6.8673 -6.8673 -6.5294 -6.5294
-5.3509 -5.3509 -5.2845 -5.2845 -5.0448 -5.0329 5.4909 5.9532
5.9907 5.9907 6.1919 6.2090 6.2090 6.5769 6.5769 7.1783
7.1783 7.5787 8.5642 8.5642 8.6675 8.8003 8.8003 9.0888
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500-0.2500 ( 6550 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3624 -23.3612 -15.8448
-15.8420 -15.8420 -7.4624 -7.3693 -6.8778 -6.8778 -6.5525 -6.5525
-5.2986 -5.2986 -5.2876 -5.2876 -4.9815 -4.9751 5.6117 5.6850
6.1799 6.1799 6.4099 6.4099 6.4128 6.4128 6.6247 6.8795
6.8795 7.0449 8.5414 8.5414 8.6428 8.6428 8.8728 8.8746
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.1250 0.0000 ( 6519 PWs) bands (ev):
-55.8478 -36.8321 -29.5954 -29.5954 -29.5954 -23.3855 -23.3397 -15.8409
-15.8409 -15.8408 -7.7343 -6.8260 -6.7964 -6.4730 -6.4730 -6.4451
-5.5535 -5.4621 -5.4621 -5.3572 -5.3572 -5.2639 5.1608 5.4929
5.7165 5.7206 5.9184 5.9184 6.6352 6.8194 6.8194 8.1612
8.1612 8.2248 8.6897 9.0531 9.0531 9.2842 9.2842 9.4451
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.0625 0.1875 0.0625 ( 6529 PWs) bands (ev):
-55.8478 -36.8320 -29.5954 -29.5954 -29.5954 -23.3812 -23.3434 -15.8420
-15.8414 -15.8410 -7.7351 -6.8643 -6.8057 -6.7147 -6.5593 -6.4468
-5.5120 -5.3545 -5.3296 -5.3244 -5.2617 -5.1567 5.2655 5.5542
5.6225 5.9650 6.0341 6.0834 6.3726 6.7543 6.7945 7.7316
7.8090 8.3071 8.3111 8.8154 8.8881 9.0391 9.0650 9.3711
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.1250 0.2500 0.1250 ( 6535 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3740 -23.3499 -15.8435
-15.8420 -15.8413 -7.6844 -7.1027 -6.8419 -6.8052 -6.5982 -6.4794
-5.4400 -5.3343 -5.2463 -5.2371 -5.0742 -5.0467 5.4011 5.7004
5.7299 5.9932 6.1468 6.2273 6.4219 6.6298 6.7208 7.2479
7.2617 7.9636 8.4818 8.5078 8.6325 8.7219 8.8034 9.2006
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3125-0.1875-0.3125 ( 6533 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3650 -23.3585 -15.8444
-15.8422 -15.8417 -7.5512 -7.3721 -6.8810 -6.8111 -6.5793 -6.5281
-5.3685 -5.3518 -5.1886 -5.1858 -4.9855 -4.9806 5.5237 5.6735
5.9832 6.0671 6.1833 6.3213 6.3909 6.6063 6.6694 6.9256
7.1432 7.4514 8.4453 8.4735 8.5241 8.5888 8.7101 8.9825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.1250-0.2500 ( 6531 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3678 -23.3558 -15.8443
-15.8420 -15.8418 -7.5742 -7.3236 -6.8959 -6.7902 -6.5707 -6.5197
-5.4096 -5.3314 -5.1916 -5.1914 -5.0092 -5.0024 5.4690 5.7626
5.8807 6.1692 6.1992 6.2604 6.4600 6.4851 6.6370 6.9631
7.1330 7.6025 8.4213 8.4473 8.5893 8.6896 8.7709 8.9573
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.1875-0.0625-0.1875 ( 6515 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3764 -23.3477 -15.8432
-15.8416 -15.8414 -7.6827 -7.0406 -6.8811 -6.7511 -6.5861 -6.4415
-5.4930 -5.3359 -5.2586 -5.2410 -5.1351 -5.1059 5.3552 5.6748
5.9061 5.9975 6.0451 6.1520 6.2998 6.5880 6.7619 7.2402
7.6031 8.0637 8.3938 8.6490 8.6733 8.8453 8.9574 9.1847
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.1250 0.0000-0.1250 ( 6507 PWs) bands (ev):
-55.8478 -36.8320 -29.5954 -29.5954 -29.5954 -23.3829 -23.3420 -15.8418
-15.8411 -15.8409 -7.7197 -6.8473 -6.8243 -6.6639 -6.5320 -6.3835
-5.5592 -5.3772 -5.3614 -5.3280 -5.3039 -5.2255 5.2550 5.6441
5.7173 5.7471 5.9084 6.0170 6.5039 6.7439 6.8087 7.7702
8.0096 8.3612 8.5406 8.7923 8.9251 9.1425 9.2137 9.3480
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.2500 0.0000 ( 6486 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3791 -23.3451 -15.8420
-15.8420 -15.8409 -7.7992 -6.8632 -6.7838 -6.6657 -6.6657 -6.5686
-5.4427 -5.3476 -5.3476 -5.2093 -5.2093 -5.0542 5.1933 5.4331
5.4874 6.1173 6.1419 6.1419 6.4861 6.8004 6.8004 7.7637
7.7637 7.8940 7.9457 8.8196 8.8196 8.9364 8.9364 9.4162
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.0625 0.3125 0.0625 ( 6535 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3743 -23.3494 -15.8429
-15.8425 -15.8406 -7.8176 -7.0494 -6.8189 -6.7124 -6.6965 -6.5286
-5.3940 -5.3416 -5.2976 -5.1095 -5.0721 -4.9633 5.2554 5.3488
5.5472 5.8268 6.2860 6.3143 6.6574 6.7870 6.9397 7.3227
7.3422 7.8713 8.0740 8.5114 8.5447 8.6991 8.7910 9.3415
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3750-0.1250-0.3750 ( 6536 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3676 -23.3556 -15.8439
-15.8428 -15.8406 -7.7444 -7.3167 -6.8834 -6.6923 -6.6470 -6.5291
-5.3575 -5.3494 -5.1910 -5.0650 -4.9872 -4.9272 5.3336 5.5321
5.5998 5.7221 6.2551 6.4720 6.4888 6.7570 6.7815 7.0095
7.5067 7.9531 8.2193 8.2887 8.3193 8.3542 8.5677 9.1747
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3125-0.0625-0.3125 ( 6530 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5955 -29.5954 -23.3629 -23.3602 -15.8442
-15.8425 -15.8411 -7.5710 -7.5229 -6.9159 -6.6729 -6.5740 -6.5699
-5.4043 -5.3200 -5.1000 -5.0839 -4.9880 -4.9662 5.3837 5.5393
5.8926 5.9785 5.9841 6.3309 6.3936 6.6790 6.7100 7.1082
7.4829 7.7557 8.1482 8.2519 8.4170 8.4595 8.6605 8.9649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.0000-0.2500 ( 6537 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5955 -29.5954 -23.3703 -23.3533 -15.8439
-15.8420 -15.8415 -7.6435 -7.3145 -6.9116 -6.6529 -6.6445 -6.4884
-5.4641 -5.3252 -5.1528 -5.0816 -5.0806 -5.0382 5.3227 5.6832
5.8424 6.1310 6.1360 6.2134 6.4653 6.4666 6.7690 6.9876
7.4211 7.8595 8.1671 8.4894 8.5746 8.7030 8.7706 8.9629
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.3750 0.0000 ( 6534 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3727 -23.3506 -15.8431
-15.8431 -15.8396 -7.9082 -7.0227 -6.8075 -6.8075 -6.7712 -6.4662
-5.3331 -5.3331 -5.3279 -5.0114 -5.0114 -4.8775 5.1462 5.1828
5.4818 5.5926 6.4476 6.4476 6.8044 6.8044 7.1516 7.4352
7.4352 7.5873 7.6961 8.2715 8.2715 8.8465 8.8465 9.3877
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.4375-0.0625-0.4375 ( 6537 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3694 -23.3536 -15.8436
-15.8433 -15.8393 -7.9008 -7.2022 -6.8729 -6.7525 -6.7244 -6.4497
-5.3382 -5.2971 -5.2784 -4.9719 -4.9603 -4.8452 5.1297 5.2596
5.4212 5.5425 6.4929 6.5717 6.7186 6.8196 6.8762 7.1491
7.6428 7.8657 7.9022 8.0338 8.0593 8.6247 8.7285 9.3226
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3750 0.0000-0.3750 ( 6533 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5955 -29.5954 -23.3650 -23.3579 -15.8441
-15.8431 -15.8399 -7.7818 -7.3985 -6.9114 -6.6559 -6.6492 -6.5259
-5.3677 -5.2931 -5.1677 -5.0003 -4.9657 -4.8819 5.2856 5.3434
5.5390 5.7191 6.1656 6.5075 6.5953 6.7638 6.8111 7.0567
7.7924 7.9929 8.0236 8.1319 8.1410 8.2764 8.5325 9.1685
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.0000 ( 6526 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3700 -23.3528 -15.8436
-15.8436 -15.8387 -7.9586 -7.1061 -6.8580 -6.8580 -6.7660 -6.3859
-5.3273 -5.3273 -5.2790 -4.9372 -4.9372 -4.8120 5.0274 5.1746
5.3636 5.4795 6.6186 6.6186 6.8210 6.8210 7.0496 7.3417
7.3417 7.5996 7.9564 7.9564 7.9597 8.8166 8.8166 9.3760
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.2500 0.1250 ( 6520 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3765 -23.3475 -15.8429
-15.8419 -15.8411 -7.7435 -7.0257 -6.8384 -6.6959 -6.6562 -6.4763
-5.4723 -5.3407 -5.2757 -5.1818 -5.1520 -5.0576 5.2857 5.5184
5.6680 6.0535 6.1146 6.2065 6.4625 6.6724 6.7898 7.2649
7.6646 7.9391 8.3428 8.6283 8.7407 8.7701 8.8248 9.2881
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.4375-0.1875-0.3125 ( 6536 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3696 -23.3539 -15.8439
-15.8420 -15.8414 -7.6865 -7.3003 -6.8617 -6.7218 -6.6237 -6.5143
-5.4156 -5.3334 -5.1901 -5.1064 -5.0265 -4.9860 5.3526 5.5786
5.7564 5.9229 6.2615 6.2788 6.4024 6.7158 6.7456 7.1336
7.2774 7.8465 8.2529 8.4723 8.4890 8.5648 8.6329 9.0968
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3750-0.1250-0.2500 ( 6538 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5954 -29.5954 -23.3619 -23.3613 -15.8444
-15.8420 -15.8415 -7.5415 -7.5310 -6.8721 -6.7361 -6.5776 -6.5569
-5.3598 -5.3592 -5.1175 -5.1132 -4.9696 -4.9692 5.4839 5.5089
5.8506 5.8789 6.2308 6.2737 6.4375 6.6121 6.7261 6.9903
7.5425 7.6576 8.2423 8.2694 8.3534 8.4379 8.8441 8.8636
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.5000-0.1250-0.3750 ( 6555 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3701 -23.3531 -15.8438
-15.8426 -15.8402 -7.8266 -7.2372 -6.8059 -6.7618 -6.6591 -6.5210
-5.3466 -5.3262 -5.2597 -5.0241 -5.0060 -4.9022 5.2775 5.2845
5.5760 5.6594 6.3526 6.4547 6.5807 6.7948 6.8500 7.3656
7.4331 7.6609 8.2179 8.2322 8.2872 8.5391 8.6564 9.2626
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.4375-0.0625-0.3125 ( 6555 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5955 -29.5954 -23.3648 -23.3582 -15.8446
-15.8422 -15.8405 -7.7357 -7.4587 -6.8415 -6.6940 -6.6176 -6.5641
-5.3362 -5.3143 -5.1608 -5.0409 -4.9516 -4.8994 5.3299 5.4000
5.4807 5.9140 5.9891 6.5059 6.5860 6.7444 6.7919 7.1116
7.7275 7.8763 7.9916 8.1123 8.2236 8.4577 8.5567 9.0807
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3750 0.0000-0.2500 ( 6555 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5955 -29.5954 -23.3640 -23.3591 -15.8446
-15.8417 -15.8412 -7.6235 -7.5396 -6.8613 -6.6471 -6.6228 -6.5752
-5.3759 -5.3097 -5.1132 -5.0741 -4.9599 -4.9500 5.3268 5.5107
5.6758 5.8393 6.1919 6.2837 6.4592 6.6983 6.7717 7.1983
7.5906 7.7829 8.0877 8.1553 8.3408 8.3764 8.8481 8.8575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.1250 ( 6554 PWs) bands (ev):
-55.8478 -36.8320 -29.5956 -29.5954 -29.5954 -23.3675 -23.3554 -15.8443
-15.8428 -15.8394 -7.8701 -7.3199 -6.8057 -6.8015 -6.6744 -6.4739
-5.3203 -5.2862 -5.2521 -4.9824 -4.9377 -4.8442 5.1861 5.2678
5.3604 5.6536 6.2848 6.6507 6.7031 6.7952 6.8136 7.3030
7.4572 7.8714 7.9582 8.0389 8.1833 8.4926 8.6208 9.2540
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.2500 ( 6588 PWs) bands (ev):
-55.8478 -36.8320 -29.5955 -29.5955 -29.5954 -23.3614 -23.3614 -15.8450
-15.8411 -15.8411 -7.6610 -7.6010 -6.7852 -6.6519 -6.6519 -6.6048
-5.3035 -5.3031 -5.1038 -5.1038 -4.9088 -4.9053 5.3075 5.3559
5.6373 5.6373 6.1650 6.2989 6.6871 6.7942 6.7942 7.2602
7.6655 7.6655 7.9984 8.1566 8.2833 8.2833 8.8498 8.8498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 9.4572
! total energy = -574.71628004 Ry
estimated scf accuracy < 7.2E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -167.91447503 Ry
hartree contribution = 127.41326004 Ry
xc contribution = -113.70033069 Ry
ewald contribution = -420.51473436 Ry
convergence has been achieved in 40 iterations
negative rho (up, down): 1.338E-01 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 -0.13415550
atom 4 type 3 force = 0.00000000 0.00000000 0.13415550
atom 5 type 3 force = 0.00000000 0.13415550 0.00000000
atom 6 type 3 force = 0.00000000 -0.13415550 0.00000000
atom 7 type 3 force = -0.13415550 0.00000000 0.00000000
atom 8 type 3 force = 0.13415550 -0.00000000 -0.00000000
atom 9 type 4 force = 0.00000000 -0.00000000 0.00000000
atom 10 type 4 force = 0.00000000 0.00000000 -0.00000000
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 -0.32001302
atom 4 type 3 force = 0.00000000 0.00000000 0.32001302
atom 5 type 3 force = 0.00000000 0.32001302 0.00000000
atom 6 type 3 force = 0.00000000 -0.32001302 0.00000000
atom 7 type 3 force = -0.32001302 0.00000000 0.00000000
atom 8 type 3 force = 0.32001302 0.00000000 0.00000000
atom 9 type 4 force = 0.00000000 0.00000000 0.00000000
atom 10 type 4 force = -0.00000000 0.00000000 0.00000000
The ionic contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 -0.00000000 1.33433574
atom 4 type 3 force = -0.00000000 0.00000000 -1.33433574
atom 5 type 3 force = -0.00000000 -1.33433574 -0.00000000
atom 6 type 3 force = 0.00000000 1.33433574 0.00000000
atom 7 type 3 force = 1.33433574 0.00000000 0.00000000
atom 8 type 3 force = -1.33433574 -0.00000000 0.00000000
atom 9 type 4 force = -0.00000000 0.00000000 0.00000000
atom 10 type 4 force = 0.00000000 -0.00000000 -0.00000000
The local contribution to forces
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = -0.00000000 -0.00000000 -1.15124287
atom 4 type 3 force = 0.00000000 0.00000000 1.15124287
atom 5 type 3 force = 0.00000000 1.15124287 -0.00000000
atom 6 type 3 force = -0.00000000 -1.15124287 -0.00000000
atom 7 type 3 force = -1.15124287 -0.00000000 0.00000000
atom 8 type 3 force = 1.15124287 0.00000000 -0.00000000
atom 9 type 4 force = 0.00000000 0.00000000 0.00000000
atom 10 type 4 force = -0.00000000 -0.00000000 -0.00000000
The core correction contribution to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 3 force = -0.00000000 0.00000000 0.00276133
atom 4 type 3 force = -0.00000000 -0.00000000 -0.00276133
atom 5 type 3 force = 0.00000000 -0.00276133 -0.00000000
atom 6 type 3 force = 0.00000000 0.00276133 -0.00000000
atom 7 type 3 force = 0.00276133 0.00000000 -0.00000000
atom 8 type 3 force = -0.00276133 -0.00000000 -0.00000000
atom 9 type 4 force = 0.00000000 -0.00000000 -0.00000000
atom 10 type 4 force = -0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
atom 7 type 3 force = 0.00000000 0.00000000 0.00000000
atom 8 type 3 force = 0.00000000 0.00000000 0.00000000
atom 9 type 4 force = 0.00000000 0.00000000 0.00000000
atom 10 type 4 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 3 force = -0.00000000 0.00000000 0.00000333
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000333
atom 5 type 3 force = 0.00000000 -0.00000333 0.00000000
atom 6 type 3 force = -0.00000000 0.00000333 0.00000000
atom 7 type 3 force = 0.00000333 -0.00000000 -0.00000000
atom 8 type 3 force = -0.00000333 0.00000000 0.00000000
atom 9 type 4 force = -0.00000000 0.00000000 0.00000000
atom 10 type 4 force = 0.00000000 0.00000000 0.00000000
Total force = 0.328613 Total SCF correction = 0.000008
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 1.338E-01 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 21.19
0.00014404 -0.00000000 -0.00000000 21.19 -0.00 -0.00
-0.00000000 0.00014404 -0.00000000 -0.00 21.19 -0.00
-0.00000000 -0.00000000 0.00014404 -0.00 -0.00 21.19
kinetic stress (kbar) 21129.02 0.00 0.00
0.00 21129.02 -0.00
0.00 -0.00 21129.02
local stress (kbar) -4807.30 -0.00 -0.00
-0.00 -4807.30 0.00
-0.00 0.00 -4807.30
nonloc. stress (kbar) 6678.55 0.00 0.00
0.00 6678.55 0.00
0.00 0.00 6678.55
hartree stress (kbar) 7504.39 0.00 -0.00
0.00 7504.39 -0.00
-0.00 -0.00 7504.39
exc-cor stress (kbar) -1226.56 0.00 0.00
0.00 -1226.56 -0.00
0.00 -0.00 -1226.56
corecor stress (kbar) -4489.42 0.00 0.00
0.00 -4489.42 0.00
0.00 0.00 -4489.42
ewald stress (kbar) -24767.49 -0.00 0.00
-0.00 -24767.49 0.00
0.00 0.00 -24767.49
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
MDB stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
3D-RISM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Writing all to output data dir ./out/prefix.save/
init_run : 0.42s CPU 0.82s WALL ( 1 calls)
electrons : 5.87s CPU 6.28s WALL ( 1 calls)
forces : 0.06s CPU 0.07s WALL ( 1 calls)
stress : 0.30s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.41s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
wfcinit:wfcr : 0.08s CPU 0.08s WALL ( 2 calls)
potinit : 0.03s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.09s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 3.87s CPU 3.93s WALL ( 40 calls)
sum_band : 0.99s CPU 1.02s WALL ( 40 calls)
v_of_rho : 0.58s CPU 0.76s WALL ( 41 calls)
v_h : 0.03s CPU 0.06s WALL ( 41 calls)
v_xc : 0.58s CPU 0.73s WALL ( 43 calls)
newd : 0.23s CPU 0.26s WALL ( 41 calls)
mix_rho : 0.08s CPU 0.09s WALL ( 40 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 166 calls)
init_us_2:cp : 0.07s CPU 0.07s WALL ( 166 calls)
cegterg : 2.72s CPU 2.77s WALL ( 80 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 40 calls)
sum_band:loo : 0.47s CPU 0.49s WALL ( 40 calls)
sum_band:buf : 0.01s CPU 0.01s WALL ( 80 calls)
sum_band:ini : 0.03s CPU 0.03s WALL ( 80 calls)
sum_band:cal : 0.05s CPU 0.06s WALL ( 80 calls)
sum_band:bec : 0.00s CPU 0.00s WALL ( 80 calls)
addusdens : 0.26s CPU 0.27s WALL ( 40 calls)
0.00s GPU ( 40 calls)
addusd:skk : 0.00s CPU 0.00s WALL ( 160 calls)
0.00s GPU ( 160 calls)
Called by *egterg:
cdiaghg : 0.36s CPU 0.37s WALL ( 368 calls)
cegterg:over : 0.12s CPU 0.12s WALL ( 288 calls)
cegterg:upda : 0.05s CPU 0.05s WALL ( 288 calls)
cegterg:last : 0.09s CPU 0.09s WALL ( 142 calls)
h_psi : 1.98s CPU 2.02s WALL ( 370 calls)
s_psi : 0.12s CPU 0.12s WALL ( 370 calls)
g_psi : 0.01s CPU 0.01s WALL ( 288 calls)
Called by h_psi:
h_psi:calbec : 0.17s CPU 0.18s WALL ( 370 calls)
vloc_psi : 1.66s CPU 1.69s WALL ( 370 calls)
add_vuspsi : 0.13s CPU 0.13s WALL ( 370 calls)
General routines
calbec : 0.25s CPU 0.26s WALL ( 460 calls)
fft : 0.26s CPU 0.29s WALL ( 556 calls)
ffts : 0.02s CPU 0.02s WALL ( 81 calls)
fftw : 1.60s CPU 1.63s WALL ( 18842 calls)
interpolate : 0.03s CPU 0.03s WALL ( 41 calls)
Parallel routines
PWSCF : 7.21s CPU 9.48s WALL
This run was terminated on: 16:25:25 8Feb2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&CONTROL
calculation = "nscf"
etot_conv_thr = 1.0000000000d-07
forc_conv_thr = 1.0000000000d-06
outdir = './out/'
prefix = 'prefix'
pseudo_dir = "/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt"
lberry=.true., gdir=1, nppstr=8
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
ecutrho = 500
ecutwfc = 60
ibrav = 0
celldm(1) = 7.46664
nat = 10
nbnd = 50
ntyp = 4
/
&ELECTRONS
conv_thr = 1.0000000000d-10
electron_maxstep = 5000
mixing_beta = 7.0000000000d-01
/
&ions
ion_dynamics= 'bfgs'
upscale = 1
! trust_radius_max = 0.2
! trust_radius_min = 1.00D-4
! trust_radius_ini = 0.2
/
&cell
cell_dynamics = 'bfgs'
!cell_dofree = 'xyz'
press_conv_thr = 0.01
/
K_POINTS automatic
8 8 8 1 1 1
ATOMIC_SPECIES
Sc 44.956 Sc.pbe_v1.uspp.f.upf
V 50.942 V.pbe_v1.4.uspp.f.upf
O 15.999 O.pbe_v1.2.uspp.f.upf
Sr 87.62 Sr.pbe_v1.uspp.f.upf
CELL_PARAMETERS (alat)
1.000000 0.0000000 1.0000000
1.000000 1.0000000 0.0000000
0.000000 1.0000000 1.0000000
ATOMIC_POSITIONS (crystal)
Sc 0.00000000 0.00000000 0.00000000
V 0.50000000 0.50000000 0.50000000
O -0.25000000 0.25000000 -0.25000000
O 0.25000000 -0.25000000 0.25000000
O -0.25000000 0.25000000 0.25000000
O 0.25000000 -0.25000000 -0.25000000
O -0.25000000 -0.25000000 0.25000000
O 0.25000000 0.25000000 -0.25000000
Sr 0.25000000 0.25000000 0.25000000
Sr -0.25000000 -0.25000000 -0.25000000
! ATOMIC_POSITIONS (crystal)
! Sc 0.00000000 0.00000000 0.00000000
! V 0.50000000 0.50000000 0.50000000
! O -0.23269540 0.29064815 -0.29246635
! O 0.23269540 -0.29064815 0.29246635
! O -0.27883210 0.24482365 0.27959880
! O 0.27883210 -0.24482365 -0.27959880
! O -0.27534660 -0.25027745 0.21837870
! O 0.27534660 0.25027745 -0.21837870
! Sr 0.25028595 0.24886845 0.25244980
! Sr -0.25028595 -0.24886845 -0.25244980
-------------- next part --------------
&CONTROL
calculation = "scf"
etot_conv_thr = 1.0000000000d-07
forc_conv_thr = 1.0000000000d-06
outdir = './out/'
prefix = 'prefix'
pseudo_dir = "/gxfs_work/cau/supas403/pseudos/USSP_vanderbilt"
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
ecutrho = 500
ecutwfc = 60
ibrav = 0
celldm(1) = 7.46664
nat = 10
ntyp = 4
/
&ELECTRONS
conv_thr = 1.0000000000d-10
electron_maxstep = 5000
mixing_beta = 7.0000000000d-01
/
K_POINTS automatic
8 8 8 0 0 0
ATOMIC_SPECIES
Sc 44.956 Sc.pbe_v1.uspp.f.upf
V 50.942 V.pbe_v1.4.uspp.f.upf
O 15.999 O.pbe_v1.2.uspp.f.upf
Sr 87.62 Sr.pbe_v1.uspp.f.upf
CELL_PARAMETERS (alat)
1.000000 0.0000000 1.0000000
1.000000 1.0000000 0.00000000
0.000000 1.00000000 1.00000
ATOMIC_POSITIONS (crystal)
Sc 0.00000000 0.00000000 0.00000000
V 0.50000000 0.50000000 0.50000000
O -0.25000000 0.25000000 -0.25000000
O 0.25000000 -0.25000000 0.25000000
O -0.25000000 0.25000000 0.25000000
O 0.25000000 -0.25000000 -0.25000000
O -0.25000000 -0.25000000 0.25000000
O 0.25000000 0.25000000 -0.25000000
Sr 0.25000000 0.25000000 0.25000000
Sr -0.25000000 -0.25000000 -0.25000000
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