Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:10:43
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);
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 & OpenMP), running on 144 processor cores
Number of MPI processes: 72
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 39 11 2165 2117 307
Max 41 40 12 2171 2139 313
Sum 2913 2873 795 156033 153201 22373
bravais-lattice index = 14
lattice parameter (alat) = 11.7215 a.u.
unit-cell volume = 1584.2752 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 142.00
number of Kohn-Sham states= 170
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.721521 celldm(2)= 1.000000 celldm(3)= 1.310706
celldm(4)= 0.359859 celldm(5)= 0.359859 celldm(6)= 0.570479
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.570479 0.821312 0.000000 )
a(3) = ( 0.471670 0.246669 1.197762 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.694595 -0.250747 )
b(2) = ( 0.000000 1.217564 -0.250747 )
b(3) = ( 0.000000 0.000000 0.834891 )
PseudoPot. # 1 for Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 58.93320 Co( 1.00)
O 6.00 15.99940 O( 1.00)
Na 9.00 22.98980 Na( 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 )
double point group C_1 (1)
there are 2 classes and 1 irreducible representations
the character table:
E -E
G_2 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
Cartesian axes
number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.2782969), wk = 0.0416667
k( 3) = ( 0.0000000 0.3043910 -0.0626867), wk = 0.0416667
k( 4) = ( 0.0000000 0.3043910 0.2156101), wk = 0.0416667
k( 5) = ( 0.0000000 0.3043910 -0.3409836), wk = 0.0416667
k( 6) = ( 0.0000000 -0.6087819 0.1253734), wk = 0.0208333
k( 7) = ( 0.0000000 -0.6087819 0.4036703), wk = 0.0416667
k( 8) = ( 0.2500000 -0.1736487 -0.0626867), wk = 0.0416667
k( 9) = ( 0.2500000 -0.1736487 0.2156101), wk = 0.0416667
k( 10) = ( 0.2500000 -0.1736487 -0.3409836), wk = 0.0416667
k( 11) = ( 0.2500000 0.1307423 -0.1253734), wk = 0.0416667
k( 12) = ( 0.2500000 0.1307423 0.1529234), wk = 0.0416667
k( 13) = ( 0.2500000 0.1307423 -0.4036703), wk = 0.0416667
k( 14) = ( 0.2500000 -0.7824306 0.0626867), wk = 0.0416667
k( 15) = ( 0.2500000 -0.7824306 0.3409836), wk = 0.0416667
k( 16) = ( 0.2500000 -0.7824306 -0.2156101), wk = 0.0416667
k( 17) = ( 0.2500000 -0.4780397 0.0000000), wk = 0.0416667
k( 18) = ( 0.2500000 -0.4780397 0.2782969), wk = 0.0416667
k( 19) = ( 0.2500000 -0.4780397 -0.2782969), wk = 0.0416667
k( 20) = ( -0.5000000 0.3472974 0.1253734), wk = 0.0208333
k( 21) = ( -0.5000000 0.3472974 0.4036703), wk = 0.0416667
k( 22) = ( -0.5000000 0.6516883 0.0626867), wk = 0.0416667
k( 23) = ( -0.5000000 0.6516883 0.3409836), wk = 0.0416667
k( 24) = ( -0.5000000 0.6516883 -0.2156101), wk = 0.0416667
k( 25) = ( -0.5000000 -0.2614846 0.2507469), wk = 0.0208333
k( 26) = ( -0.5000000 -0.2614846 0.5290438), wk = 0.0416667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667
k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333
k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667
k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667
k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667
k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667
k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667
k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667
k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667
k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667
k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667
k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667
k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667
k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667
k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333
k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667
k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667
k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667
k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667
k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333
k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667
Dense grid: 156033 G-vectors FFT dimensions: ( 72, 72, 90)
Smooth grid: 153201 G-vectors FFT dimensions: ( 72, 72, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.41 Mb ( 542, 170)
NL pseudopotentials 1.09 Mb ( 271, 264)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2166)
G-vector shells 0.02 Mb ( 2069)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.62 Mb ( 542, 680)
Each subspace H/S matrix 0.19 Mb ( 113, 113)
Each <psi_i|beta_j> matrix 1.37 Mb ( 264, 2, 170)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 141.94908, renormalised to 142.00000
Starting wfc are 168 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 12.8 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 53.4 secs
total energy = -1532.24299672 Ry
Harris-Foulkes estimate = -1536.68291105 Ry
estimated scf accuracy < 5.64237499 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.97E-03, avg # of iterations = 3.4
total cpu time spent up to now is 97.4 secs
total energy = -1530.23924133 Ry
Harris-Foulkes estimate = -1542.26751914 Ry
estimated scf accuracy < 38.18263020 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.97E-03, avg # of iterations = 3.0
total cpu time spent up to now is 135.6 secs
total energy = -1534.76833463 Ry
Harris-Foulkes estimate = -1535.96134908 Ry
estimated scf accuracy < 4.58200484 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-03, avg # of iterations = 2.0
total cpu time spent up to now is 164.6 secs
total energy = -1535.31088978 Ry
Harris-Foulkes estimate = -1535.36654022 Ry
estimated scf accuracy < 0.23993577 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 3.2
total cpu time spent up to now is 202.9 secs
total energy = -1535.28313938 Ry
Harris-Foulkes estimate = -1535.38442636 Ry
estimated scf accuracy < 0.51698149 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 2.3
total cpu time spent up to now is 232.2 secs
total energy = -1535.25455456 Ry
Harris-Foulkes estimate = -1535.72781948 Ry
estimated scf accuracy < 10.50070876 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 2.0
total cpu time spent up to now is 260.4 secs
total energy = -1535.34449689 Ry
Harris-Foulkes estimate = -1535.37489529 Ry
estimated scf accuracy < 0.29639560 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 1.1
total cpu time spent up to now is 287.0 secs
total energy = -1535.34794947 Ry
Harris-Foulkes estimate = -1535.36113617 Ry
estimated scf accuracy < 0.05041621 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 2.6
total cpu time spent up to now is 316.0 secs
total energy = -1535.35311971 Ry
Harris-Foulkes estimate = -1535.35727595 Ry
estimated scf accuracy < 0.09516529 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 1.0
total cpu time spent up to now is 342.9 secs
total energy = -1535.35312104 Ry
Harris-Foulkes estimate = -1535.35615724 Ry
estimated scf accuracy < 0.06336565 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 1.0
total cpu time spent up to now is 368.8 secs
total energy = -1535.35440239 Ry
Harris-Foulkes estimate = -1535.35525102 Ry
estimated scf accuracy < 0.02098260 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-05, avg # of iterations = 1.0
total cpu time spent up to now is 398.4 secs
total energy = -1535.35465198 Ry
Harris-Foulkes estimate = -1535.35500102 Ry
estimated scf accuracy < 0.00336277 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-06, avg # of iterations = 4.3
total cpu time spent up to now is 430.9 secs
total energy = -1535.35470229 Ry
Harris-Foulkes estimate = -1535.35484337 Ry
estimated scf accuracy < 0.00129944 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.15E-07, avg # of iterations = 2.2
total cpu time spent up to now is 462.7 secs
total energy = -1535.35477919 Ry
Harris-Foulkes estimate = -1535.35483942 Ry
estimated scf accuracy < 0.00093366 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-07, avg # of iterations = 1.0
total cpu time spent up to now is 490.7 secs
total energy = -1535.35480217 Ry
Harris-Foulkes estimate = -1535.35481949 Ry
estimated scf accuracy < 0.00020817 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 1.6
total cpu time spent up to now is 519.4 secs
total energy = -1535.35480770 Ry
Harris-Foulkes estimate = -1535.35481800 Ry
estimated scf accuracy < 0.00004775 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 548.6 secs
total energy = -1535.35480947 Ry
Harris-Foulkes estimate = -1535.35481850 Ry
estimated scf accuracy < 0.00020177 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-08, avg # of iterations = 1.3
total cpu time spent up to now is 578.7 secs
total energy = -1535.35481355 Ry
Harris-Foulkes estimate = -1535.35481506 Ry
estimated scf accuracy < 0.00000796 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.61E-09, avg # of iterations = 2.3
total cpu time spent up to now is 608.5 secs
total energy = -1535.35481445 Ry
Harris-Foulkes estimate = -1535.35481459 Ry
estimated scf accuracy < 0.00000339 Ry
iteration # 20 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 2.3
total cpu time spent up to now is 638.5 secs
total energy = -1535.35481455 Ry
Harris-Foulkes estimate = -1535.35481467 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 21 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-10, avg # of iterations = 4.0
total cpu time spent up to now is 678.5 secs
total energy = -1535.35481467 Ry
Harris-Foulkes estimate = -1535.35481473 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 22 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-10, avg # of iterations = 1.0
total cpu time spent up to now is 707.7 secs
total energy = -1535.35481469 Ry
Harris-Foulkes estimate = -1535.35481471 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 23 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-10, avg # of iterations = 1.0
total cpu time spent up to now is 734.4 secs
total energy = -1535.35481470 Ry
Harris-Foulkes estimate = -1535.35481470 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 24 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.85E-12, avg # of iterations = 3.0
total cpu time spent up to now is 769.9 secs
total energy = -1535.35481470 Ry
Harris-Foulkes estimate = -1535.35481470 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 25 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.85E-12, avg # of iterations = 1.0
total cpu time spent up to now is 797.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 19183 PWs) bands (ev):
-86.3725 -86.3725 -86.3724 -86.3724 -52.2965 -52.2965 -52.2965 -52.2965
-50.7735 -50.7735 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3092 -46.3092 -46.3083 -46.3083 -46.2230 -46.2230 -46.2229 -46.2229
-45.9663 -45.9663 -45.9659 -45.9659 -45.9609 -45.9609 -45.9606 -45.9606
-18.4190 -18.4190 -18.4082 -18.4082 -18.3594 -18.3594 -18.3383 -18.3383
-18.2703 -18.2703 -18.2583 -18.2583 -18.2300 -18.2300 -18.2134 -18.2134
-18.1812 -18.1812 -18.1516 -18.1516 -18.1116 -18.1116 -18.0975 -18.0975
-18.0558 -18.0558 -18.0487 -18.0487 -18.0291 -18.0291 -18.0184 -18.0184
-17.9245 -17.9245 -17.9101 -17.9101 -17.8913 -17.8913 -17.8789 -17.8789
-17.8775 -17.8775 -17.8594 -17.8594 -17.8311 -17.8311 -17.8280 -17.8280
-12.6339 -12.6339 -12.5419 -12.5419 -12.0272 -12.0272 -11.9782 -11.9782
-11.4901 -11.4901 -11.4859 -11.4859 0.3456 0.3456 0.3654 0.3654
0.9667 0.9667 1.0034 1.0034 1.2414 1.2414 1.4890 1.4890
1.5983 1.5983 1.7390 1.7390 1.7851 1.7851 1.9396 1.9396
1.9536 1.9536 1.9868 1.9868 2.0838 2.0838 2.3012 2.3012
2.3625 2.3625 2.8350 2.8350 2.9342 2.9342 2.9783 2.9783
4.3370 4.3370 4.9822 4.9822 5.2329 5.2329 5.2703 5.2703
5.4652 5.4652 5.4954 5.4954 5.5760 5.5760 5.6613 5.6613
5.7231 5.7231 5.7712 5.7712 6.6170 6.6170 8.3940 8.3940
9.2500 9.2500 10.1103 10.1103 10.5571 10.5571 10.8432 10.8432
11.2535 11.2535 11.3810 11.3810 11.7997 11.7997 11.9702 11.9702
12.0404 12.0404
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9996 0.9996 0.9964 0.9964 0.4223 0.4223 0.0014 0.0014
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.2783 ( 19154 PWs) bands (ev):
-86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2965 -52.2965 -52.2965
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230
-45.9662 -45.9662 -45.9660 -45.9660 -45.9608 -45.9608 -45.9607 -45.9607
-18.4175 -18.4171 -18.4125 -18.4109 -18.3560 -18.3538 -18.3458 -18.3433
-18.2703 -18.2695 -18.2642 -18.2618 -18.2225 -18.2198 -18.2117 -18.2109
-18.1839 -18.1680 -18.1644 -18.1539 -18.1130 -18.1046 -18.1022 -18.0978
-18.0530 -18.0517 -18.0485 -18.0473 -18.0331 -18.0244 -18.0228 -18.0202
-17.9206 -17.9203 -17.9134 -17.9123 -17.8911 -17.8871 -17.8858 -17.8807
-17.8733 -17.8726 -17.8646 -17.8633 -17.8321 -17.8305 -17.8299 -17.8293
-12.6097 -12.6095 -12.5636 -12.5635 -12.0168 -12.0168 -11.9924 -11.9924
-11.4885 -11.4885 -11.4864 -11.4864 0.3533 0.3533 0.3627 0.3627
0.9789 0.9808 0.9975 0.9989 1.3437 1.3464 1.5187 1.5205
1.5579 1.5593 1.6058 1.6058 1.8330 1.8366 1.8686 1.8712
1.9564 1.9655 2.0912 2.0971 2.1390 2.1452 2.2262 2.2318
2.4096 2.4128 2.6630 2.6674 2.9117 2.9129 2.9219 2.9240
4.5701 4.5781 4.8575 4.8754 5.2385 5.2601 5.2612 5.2767
5.4735 5.4788 5.4853 5.4988 5.5909 5.6066 5.6411 5.6438
5.7230 5.7260 5.7462 5.7478 6.9566 6.9618 7.8276 7.8303
9.4230 9.4253 9.8965 9.8989 10.6778 10.6790 10.7873 10.7894
11.4346 11.4365 11.5346 11.5350 11.8082 11.8100 11.8821 11.8822
12.3260 12.3287
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9993 0.9989 0.9983 0.9953 0.1976 0.0719 0.0061 0.0050
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3044-0.0627 ( 19127 PWs) bands (ev):
-86.3723 -86.3723 -86.3719 -86.3719 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6136 -49.6136
-46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9655 -45.9655 -45.9613 -45.9613 -45.9611 -45.9611
-18.4200 -18.4180 -18.4118 -18.4040 -18.3585 -18.3497 -18.3400 -18.3329
-18.2858 -18.2724 -18.2589 -18.2534 -18.2285 -18.2172 -18.2137 -18.2026
-18.1787 -18.1744 -18.1596 -18.1478 -18.1219 -18.1103 -18.1044 -18.1017
-18.0624 -18.0500 -18.0465 -18.0430 -18.0354 -18.0298 -18.0239 -18.0172
-17.9253 -17.9187 -17.9152 -17.9078 -17.8954 -17.8908 -17.8884 -17.8828
-17.8729 -17.8663 -17.8625 -17.8553 -17.8382 -17.8348 -17.8318 -17.8288
-12.6041 -12.6036 -12.5387 -12.5384 -12.0361 -12.0355 -11.9864 -11.9862
-11.5047 -11.5044 -11.4815 -11.4813 0.3083 0.3106 0.3956 0.3998
0.8738 0.8780 0.9128 0.9175 1.2498 1.2533 1.4144 1.4189
1.5376 1.5439 1.6616 1.6690 1.7692 1.7729 1.8352 1.8417
2.0400 2.0429 2.1540 2.1563 2.2135 2.2152 2.2785 2.2865
2.4413 2.4433 2.8300 2.8321 2.9175 2.9204 3.0161 3.0172
4.4259 4.4316 4.9578 4.9825 5.2256 5.2427 5.2537 5.2691
5.3992 5.4362 5.4868 5.5011 5.5360 5.5777 5.6176 5.6562
5.6930 5.7301 5.7877 5.8009 7.0938 7.0983 8.4944 8.4984
9.3109 9.3127 9.7685 9.7712 10.0455 10.0464 10.5888 10.5904
10.8619 10.8634 11.1549 11.1604 11.6581 11.6631 12.2410 12.2452
12.3417 12.3485
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9981 0.9945 0.9327 0.3935 0.0333 0.0020
0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3044 0.2156 ( 19148 PWs) bands (ev):
-86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9658 -45.9658 -45.9656 -45.9656 -45.9613 -45.9613 -45.9611 -45.9611
-18.4181 -18.4158 -18.4139 -18.4077 -18.3550 -18.3474 -18.3446 -18.3384
-18.2806 -18.2713 -18.2644 -18.2578 -18.2204 -18.2179 -18.2099 -18.2024
-18.1827 -18.1743 -18.1599 -18.1534 -18.1174 -18.1083 -18.1026 -18.0985
-18.0574 -18.0516 -18.0457 -18.0434 -18.0357 -18.0292 -18.0244 -18.0191
-17.9207 -17.9173 -17.9148 -17.9102 -17.8972 -17.8909 -17.8880 -17.8862
-17.8730 -17.8690 -17.8611 -17.8570 -17.8398 -17.8350 -17.8322 -17.8284
-12.5979 -12.5974 -12.5440 -12.5438 -12.0232 -12.0225 -11.9999 -11.9996
-11.4981 -11.4977 -11.4889 -11.4885 0.3159 0.3180 0.3877 0.3921
0.8606 0.8638 0.9361 0.9415 1.2749 1.2781 1.4420 1.4484
1.5587 1.5667 1.6350 1.6402 1.8374 1.8449 1.8506 1.8546
2.0307 2.0342 2.0892 2.0901 2.1592 2.1663 2.2636 2.2758
2.4847 2.4859 2.6916 2.6945 2.9239 2.9254 3.0013 3.0028
4.6114 4.6198 4.8447 4.8663 5.2227 5.2463 5.2595 5.2717
5.4006 5.4514 5.4844 5.4963 5.5423 5.5919 5.6038 5.6364
5.7007 5.7290 5.7855 5.8017 7.2284 7.2320 8.2689 8.2717
9.3756 9.3802 9.7008 9.7034 10.1027 10.1063 10.6683 10.6706
11.1182 11.1205 11.2952 11.2967 11.6490 11.6557 12.1580 12.1639
12.4468 12.4511
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9984 0.9961 0.8970 0.1851 0.0866 0.0086
0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3044-0.3410 ( 19143 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9656 -45.9656 -45.9612 -45.9612 -45.9612 -45.9612
-18.4184 -18.4153 -18.4141 -18.4079 -18.3549 -18.3468 -18.3452 -18.3381
-18.2784 -18.2727 -18.2630 -18.2597 -18.2234 -18.2141 -18.2100 -18.2039
-18.1796 -18.1764 -18.1605 -18.1532 -18.1149 -18.1075 -18.1057 -18.0962
-18.0591 -18.0514 -18.0458 -18.0439 -18.0356 -18.0273 -18.0255 -18.0213
-17.9229 -17.9164 -17.9135 -17.9099 -17.8951 -17.8918 -17.8877 -17.8853
-17.8693 -17.8682 -17.8637 -17.8603 -17.8407 -17.8342 -17.8318 -17.8295
-12.5776 -12.5774 -12.5628 -12.5624 -12.0277 -12.0272 -11.9975 -11.9973
-11.5034 -11.5033 -11.4823 -11.4823 0.3348 0.3363 0.3665 0.3714
0.8777 0.8807 0.9176 0.9224 1.3814 1.3900 1.4224 1.4272
1.4892 1.4938 1.6232 1.6265 1.7842 1.7901 1.8359 1.8414
2.0281 2.0350 2.1023 2.1063 2.1737 2.1808 2.2996 2.3099
2.4931 2.4945 2.6878 2.6908 2.9426 2.9450 2.9778 2.9803
4.5967 4.6054 4.8688 4.8842 5.2311 5.2445 5.2514 5.2647
5.3991 5.4485 5.4741 5.4975 5.5411 5.5878 5.6184 5.6436
5.7376 5.7536 5.7650 5.7714 7.5293 7.5310 7.9106 7.9120
9.3133 9.3186 9.6251 9.6281 10.2591 10.2613 10.4280 10.4289
11.0648 11.0665 11.3723 11.3758 11.9006 11.9048 12.1834 12.1867
12.3414 12.3449
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9992 0.9958 0.9048 0.2354 0.0315 0.0051
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.6088 0.1254 ( 19130 PWs) bands (ev):
-86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6136 -49.6136
-46.3088 -46.3088 -46.3084 -46.3084 -46.2232 -46.2232 -46.2230 -46.2230
-45.9655 -45.9655 -45.9649 -45.9649 -45.9617 -45.9617 -45.9617 -45.9617
-18.4203 -18.4203 -18.4068 -18.4068 -18.3496 -18.3496 -18.3336 -18.3336
-18.2848 -18.2848 -18.2560 -18.2560 -18.2191 -18.2191 -18.1986 -18.1986
-18.1711 -18.1711 -18.1556 -18.1556 -18.1263 -18.1263 -18.1066 -18.1066
-18.0548 -18.0548 -18.0440 -18.0440 -18.0344 -18.0344 -18.0227 -18.0227
-17.9233 -17.9233 -17.9092 -17.9092 -17.8960 -17.8960 -17.8890 -17.8890
-17.8653 -17.8653 -17.8566 -17.8566 -17.8396 -17.8396 -17.8347 -17.8347
-12.5725 -12.5725 -12.5355 -12.5355 -12.0443 -12.0443 -11.9946 -11.9946
-11.5191 -11.5191 -11.4779 -11.4779 0.2988 0.2988 0.4148 0.4148
0.7837 0.7837 0.8247 0.8247 1.3036 1.3036 1.3225 1.3225
1.4545 1.4545 1.6206 1.6206 1.7940 1.7940 1.9043 1.9043
2.0544 2.0544 2.1350 2.1350 2.2510 2.2510 2.3937 2.3937
2.4908 2.4908 2.8232 2.8232 2.9538 2.9538 3.0475 3.0475
4.5221 4.5221 4.9389 4.9389 5.2286 5.2286 5.2419 5.2419
5.4052 5.4052 5.4716 5.4716 5.5346 5.5346 5.6272 5.6272
5.7498 5.7498 5.7923 5.7923 7.9858 7.9858 8.3794 8.3794
8.8193 8.8193 9.2863 9.2863 10.1958 10.1958 10.3338 10.3338
10.9135 10.9135 11.1285 11.1285 11.3865 11.3865 11.7207 11.7207
12.6750 12.6750
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9994 0.9994 0.9390 0.9390 0.0167 0.0167
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.6088 0.4037 ( 19122 PWs) bands (ev):
-86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6137 -49.6137 -49.6137 -49.6137
-46.3087 -46.3087 -46.3085 -46.3085 -46.2232 -46.2232 -46.2231 -46.2231
-45.9654 -45.9654 -45.9651 -45.9651 -45.9618 -45.9618 -45.9617 -45.9617
-18.4186 -18.4154 -18.4118 -18.4082 -18.3478 -18.3458 -18.3397 -18.3381
-18.2795 -18.2752 -18.2667 -18.2579 -18.2188 -18.2146 -18.2104 -18.2011
-18.1720 -18.1667 -18.1629 -18.1592 -18.1187 -18.1156 -18.1068 -18.0965
-18.0568 -18.0514 -18.0478 -18.0453 -18.0367 -18.0282 -18.0263 -18.0233
-17.9223 -17.9163 -17.9136 -17.9096 -17.8968 -17.8945 -17.8927 -17.8894
-17.8698 -17.8664 -17.8549 -17.8538 -17.8437 -17.8407 -17.8349 -17.8334
-12.5692 -12.5689 -12.5391 -12.5389 -12.0347 -12.0343 -12.0035 -12.0032
-11.5108 -11.5107 -11.4874 -11.4873 0.3050 0.3063 0.4066 0.4084
0.7601 0.7612 0.8584 0.8597 1.2623 1.2649 1.3712 1.3769
1.5143 1.5207 1.6167 1.6214 1.8013 1.8078 1.9518 1.9566
2.0260 2.0303 2.1225 2.1266 2.1837 2.1919 2.3152 2.3224
2.5417 2.5465 2.7179 2.7218 2.9718 2.9731 3.0341 3.0347
4.6420 4.6513 4.8547 4.8696 5.2139 5.2197 5.2505 5.2561
5.4059 5.4084 5.4809 5.4867 5.5201 5.5308 5.6147 5.6203
5.7140 5.7220 5.8145 5.8188 8.1168 8.1190 8.5029 8.5058
8.7914 8.7950 9.1425 9.1447 9.9447 9.9474 10.4043 10.4068
10.8402 10.8434 11.4276 11.4298 11.7676 11.7736 12.1373 12.1399
12.4260 12.4322
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9987 0.9981 0.9782 0.9531 0.0408 0.0275
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1736-0.0627 ( 19127 PWs) bands (ev):
-86.3723 -86.3723 -86.3719 -86.3719 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6136 -49.6136
-46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9655 -45.9655 -45.9613 -45.9613 -45.9611 -45.9611
-18.4200 -18.4180 -18.4118 -18.4040 -18.3585 -18.3497 -18.3400 -18.3329
-18.2858 -18.2724 -18.2589 -18.2534 -18.2285 -18.2172 -18.2137 -18.2026
-18.1787 -18.1744 -18.1596 -18.1478 -18.1219 -18.1103 -18.1044 -18.1017
-18.0624 -18.0500 -18.0465 -18.0430 -18.0354 -18.0298 -18.0239 -18.0172
-17.9253 -17.9187 -17.9152 -17.9078 -17.8954 -17.8908 -17.8884 -17.8828
-17.8729 -17.8663 -17.8625 -17.8553 -17.8382 -17.8348 -17.8318 -17.8288
-12.6041 -12.6036 -12.5387 -12.5384 -12.0361 -12.0355 -11.9864 -11.9862
-11.5047 -11.5044 -11.4815 -11.4813 0.3083 0.3106 0.3956 0.3999
0.8738 0.8780 0.9128 0.9175 1.2498 1.2533 1.4144 1.4189
1.5376 1.5439 1.6616 1.6690 1.7692 1.7729 1.8352 1.8417
2.0400 2.0429 2.1540 2.1563 2.2135 2.2152 2.2785 2.2865
2.4413 2.4433 2.8301 2.8322 2.9175 2.9204 3.0161 3.0172
4.4259 4.4316 4.9578 4.9825 5.2256 5.2427 5.2537 5.2691
5.3992 5.4362 5.4868 5.5011 5.5360 5.5777 5.6176 5.6562
5.6930 5.7301 5.7877 5.8009 7.0938 7.0983 8.4944 8.4984
9.3109 9.3127 9.7685 9.7712 10.0455 10.0464 10.5888 10.5904
10.8619 10.8634 11.1549 11.1604 11.6581 11.6631 12.2410 12.2452
12.3418 12.3486
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9981 0.9945 0.9327 0.3935 0.0333 0.0020
0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1736 0.2156 ( 19148 PWs) bands (ev):
-86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9658 -45.9658 -45.9656 -45.9656 -45.9613 -45.9613 -45.9611 -45.9611
-18.4181 -18.4158 -18.4139 -18.4077 -18.3550 -18.3474 -18.3446 -18.3384
-18.2806 -18.2713 -18.2644 -18.2578 -18.2204 -18.2179 -18.2099 -18.2024
-18.1827 -18.1743 -18.1599 -18.1534 -18.1174 -18.1083 -18.1026 -18.0985
-18.0574 -18.0516 -18.0457 -18.0434 -18.0357 -18.0292 -18.0244 -18.0191
-17.9207 -17.9173 -17.9148 -17.9102 -17.8972 -17.8909 -17.8880 -17.8862
-17.8730 -17.8690 -17.8611 -17.8570 -17.8398 -17.8350 -17.8322 -17.8284
-12.5979 -12.5974 -12.5440 -12.5437 -12.0232 -12.0225 -11.9998 -11.9996
-11.4981 -11.4977 -11.4888 -11.4885 0.3159 0.3180 0.3877 0.3921
0.8606 0.8638 0.9361 0.9415 1.2749 1.2781 1.4420 1.4484
1.5587 1.5667 1.6350 1.6402 1.8374 1.8449 1.8506 1.8546
2.0307 2.0342 2.0892 2.0901 2.1592 2.1663 2.2636 2.2757
2.4847 2.4860 2.6916 2.6945 2.9239 2.9254 3.0013 3.0028
4.6114 4.6198 4.8447 4.8663 5.2227 5.2463 5.2595 5.2717
5.4006 5.4514 5.4844 5.4964 5.5423 5.5919 5.6038 5.6364
5.7007 5.7290 5.7855 5.8017 7.2284 7.2320 8.2689 8.2717
9.3756 9.3802 9.7008 9.7034 10.1027 10.1063 10.6683 10.6706
11.1182 11.1205 11.2952 11.2967 11.6490 11.6557 12.1580 12.1639
12.4468 12.4511
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9984 0.9961 0.8970 0.1852 0.0866 0.0086
0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1736-0.3410 ( 19143 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9656 -45.9656 -45.9612 -45.9612 -45.9612 -45.9612
-18.4184 -18.4153 -18.4141 -18.4079 -18.3549 -18.3468 -18.3452 -18.3381
-18.2784 -18.2727 -18.2630 -18.2597 -18.2234 -18.2141 -18.2100 -18.2039
-18.1796 -18.1764 -18.1605 -18.1532 -18.1149 -18.1075 -18.1057 -18.0962
-18.0591 -18.0514 -18.0458 -18.0439 -18.0356 -18.0273 -18.0255 -18.0213
-17.9229 -17.9164 -17.9135 -17.9099 -17.8951 -17.8918 -17.8877 -17.8853
-17.8693 -17.8682 -17.8637 -17.8603 -17.8407 -17.8342 -17.8318 -17.8295
-12.5776 -12.5774 -12.5628 -12.5624 -12.0277 -12.0272 -11.9975 -11.9973
-11.5034 -11.5033 -11.4823 -11.4823 0.3348 0.3363 0.3665 0.3714
0.8777 0.8807 0.9176 0.9224 1.3814 1.3900 1.4224 1.4272
1.4892 1.4938 1.6232 1.6265 1.7842 1.7901 1.8359 1.8414
2.0281 2.0350 2.1023 2.1063 2.1738 2.1808 2.2996 2.3099
2.4931 2.4945 2.6878 2.6908 2.9426 2.9450 2.9777 2.9803
4.5967 4.6054 4.8688 4.8842 5.2312 5.2445 5.2514 5.2647
5.3991 5.4485 5.4741 5.4975 5.5411 5.5878 5.6184 5.6436
5.7376 5.7536 5.7650 5.7714 7.5293 7.5310 7.9106 7.9120
9.3133 9.3186 9.6251 9.6281 10.2591 10.2613 10.4280 10.4289
11.0648 11.0665 11.3723 11.3758 11.9006 11.9048 12.1834 12.1867
12.3414 12.3448
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9992 0.9958 0.9048 0.2354 0.0315 0.0051
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.1307-0.1254 ( 19153 PWs) bands (ev):
-86.3723 -86.3723 -86.3722 -86.3722 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3091 -46.3091 -46.3083 -46.3083 -46.2230 -46.2230 -46.2230 -46.2230
-45.9664 -45.9664 -45.9660 -45.9660 -45.9608 -45.9608 -45.9606 -45.9606
-18.4194 -18.4175 -18.4084 -18.4072 -18.3576 -18.3554 -18.3365 -18.3358
-18.2704 -18.2675 -18.2571 -18.2549 -18.2341 -18.2224 -18.2168 -18.2072
-18.1822 -18.1794 -18.1517 -18.1494 -18.1085 -18.1066 -18.0990 -18.0902
-18.0608 -18.0587 -18.0510 -18.0476 -18.0386 -18.0314 -18.0212 -18.0210
-17.9257 -17.9234 -17.9113 -17.9110 -17.8919 -17.8887 -17.8883 -17.8853
-17.8745 -17.8722 -17.8668 -17.8643 -17.8336 -17.8328 -17.8279 -17.8258
-12.5962 -12.5961 -12.5491 -12.5487 -12.0438 -12.0438 -11.9831 -11.9828
-11.5041 -11.5040 -11.4784 -11.4784 0.3655 0.3657 0.3724 0.3729
0.9015 0.9044 1.0061 1.0085 1.2231 1.2241 1.4422 1.4427
1.5200 1.5210 1.6854 1.6883 1.6921 1.7010 1.8768 1.8771
1.9246 1.9270 2.1877 2.1924 2.2033 2.2083 2.3373 2.3441
2.3935 2.3947 2.7976 2.8000 2.9390 2.9394 2.9846 2.9864
4.4434 4.4462 4.9876 5.0034 5.2134 5.2278 5.2664 5.2692
5.4261 5.4377 5.4815 5.4843 5.5363 5.5540 5.5877 5.6347
5.7540 5.7579 5.7664 5.7817 7.1161 7.1176 8.4295 8.4302
9.3928 9.3931 9.6331 9.6337 10.0819 10.0852 10.2034 10.2073
10.7036 10.7061 11.2775 11.2777 11.9966 11.9979 12.3718 12.3747
12.5891 12.5963
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9987 0.9984 0.9316 0.7873 0.2365 0.0098
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.1307 0.1529 ( 19155 PWs) bands (ev):
-86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2229 -46.2229
-45.9663 -45.9663 -45.9661 -45.9661 -45.9608 -45.9608 -45.9606 -45.9606
-18.4178 -18.4156 -18.4111 -18.4108 -18.3531 -18.3524 -18.3435 -18.3408
-18.2716 -18.2664 -18.2618 -18.2611 -18.2219 -18.2183 -18.2129 -18.2060
-18.1812 -18.1689 -18.1610 -18.1536 -18.1142 -18.1040 -18.0997 -18.0917
-18.0561 -18.0554 -18.0514 -18.0476 -18.0356 -18.0292 -18.0235 -18.0198
-17.9219 -17.9187 -17.9141 -17.9114 -17.8994 -17.8911 -17.8907 -17.8849
-17.8762 -17.8730 -17.8656 -17.8653 -17.8341 -17.8301 -17.8278 -17.8266
-12.6036 -12.6035 -12.5421 -12.5417 -12.0237 -12.0236 -12.0019 -12.0015
-11.4952 -11.4952 -11.4884 -11.4883 0.3675 0.3676 0.3707 0.3708
0.9426 0.9477 0.9745 0.9757 1.2362 1.2383 1.4409 1.4417
1.5567 1.5572 1.6880 1.6921 1.7293 1.7357 1.8469 1.8506
2.0076 2.0098 2.1281 2.1376 2.1971 2.2039 2.2178 2.2247
2.4657 2.4659 2.6866 2.6882 2.9488 2.9491 2.9565 2.9566
4.6263 4.6295 4.8469 4.8715 5.2254 5.2466 5.2603 5.2808
5.4323 5.4324 5.4804 5.4816 5.5277 5.5366 5.5942 5.6385
5.7457 5.7597 5.7920 5.8013 7.0679 7.0686 8.3623 8.3646
9.2210 9.2259 10.0536 10.0578 10.2490 10.2495 10.4828 10.4837
10.8587 10.8598 11.3727 11.3728 11.5450 11.5471 12.2686 12.2722
12.4997 12.5029
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9988 0.9987 0.9623 0.9299 0.1609 0.0074
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.1307-0.4037 ( 19152 PWs) bands (ev):
-86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230
-45.9664 -45.9664 -45.9661 -45.9661 -45.9607 -45.9607 -45.9607 -45.9607
-18.4171 -18.4164 -18.4114 -18.4111 -18.3539 -18.3504 -18.3424 -18.3420
-18.2714 -18.2663 -18.2625 -18.2591 -18.2224 -18.2220 -18.2081 -18.2072
-18.1819 -18.1666 -18.1627 -18.1535 -18.1113 -18.1013 -18.0975 -18.0948
-18.0575 -18.0568 -18.0506 -18.0495 -18.0362 -18.0282 -18.0256 -18.0214
-17.9205 -17.9200 -17.9149 -17.9133 -17.8967 -17.8888 -17.8836 -17.8835
-17.8786 -17.8740 -17.8675 -17.8649 -17.8383 -17.8327 -17.8265 -17.8258
-12.5787 -12.5785 -12.5641 -12.5640 -12.0341 -12.0339 -11.9950 -11.9948
-11.5077 -11.5076 -11.4752 -11.4752 0.3642 0.3645 0.3702 0.3704
0.9246 0.9256 0.9927 0.9971 1.3370 1.3373 1.3455 1.3466
1.5511 1.5514 1.6333 1.6351 1.8322 1.8386 1.8956 1.8970
1.9907 1.9938 2.0731 2.0795 2.1120 2.1131 2.2716 2.2800
2.4722 2.4746 2.6799 2.6823 2.9454 2.9455 2.9512 2.9533
4.6096 4.6220 4.9016 4.9094 5.2310 5.2422 5.2519 5.2768
5.4230 5.4385 5.4889 5.4965 5.5445 5.5458 5.6030 5.6149
5.7355 5.7463 5.7916 5.7941 7.6621 7.6633 7.7196 7.7218
9.1483 9.1500 9.7110 9.7128 10.0388 10.0403 10.5757 10.5779
11.0613 11.0658 11.3205 11.3223 12.0678 12.0690 12.2282 12.2289
12.5744 12.5775
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9999 0.9978 0.9961 0.8817 0.8710 0.0915 0.0402
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7824 0.0627 ( 19151 PWs) bands (ev):
-86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230
-45.9661 -45.9661 -45.9656 -45.9656 -45.9612 -45.9612 -45.9611 -45.9611
-18.4193 -18.4175 -18.4117 -18.4033 -18.3557 -18.3471 -18.3377 -18.3305
-18.2835 -18.2701 -18.2567 -18.2537 -18.2307 -18.2135 -18.2079 -18.2019
-18.1765 -18.1737 -18.1585 -18.1485 -18.1204 -18.1072 -18.1041 -18.0958
-18.0615 -18.0552 -18.0510 -18.0456 -18.0390 -18.0358 -18.0261 -18.0201
-17.9294 -17.9171 -17.9147 -17.9087 -17.8952 -17.8932 -17.8894 -17.8871
-17.8729 -17.8700 -17.8632 -17.8597 -17.8436 -17.8344 -17.8305 -17.8272
-12.5660 -12.5658 -12.5449 -12.5446 -12.0511 -12.0510 -11.9919 -11.9915
-11.5199 -11.5198 -11.4744 -11.4743 0.3396 0.3424 0.3964 0.3997
0.8190 0.8215 0.8858 0.8919 1.2765 1.2783 1.3280 1.3393
1.4298 1.4319 1.6512 1.6580 1.7451 1.7491 1.8896 1.8927
2.0880 2.0927 2.1740 2.1779 2.2553 2.2634 2.2922 2.3000
2.4495 2.4530 2.8035 2.8052 2.9591 2.9654 3.0303 3.0366
4.5332 4.5363 4.9606 4.9853 5.2025 5.2165 5.2512 5.2672
5.4077 5.4316 5.4476 5.4897 5.5354 5.5489 5.5581 5.5970
5.7676 5.7820 5.7961 5.8102 7.8428 7.8440 8.5296 8.5370
8.9586 8.9600 9.3170 9.3194 9.7360 9.7366 9.8731 9.8771
10.7528 10.7560 11.4357 11.4409 11.9362 11.9403 12.1118 12.1174
12.5628 12.5657
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9976 0.9354 0.8429 0.7315 0.1357
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7824 0.3410 ( 19149 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6137 -49.6137 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9657 -45.9657 -45.9612 -45.9612 -45.9611 -45.9611
-18.4172 -18.4160 -18.4127 -18.4072 -18.3525 -18.3460 -18.3415 -18.3360
-18.2779 -18.2685 -18.2650 -18.2565 -18.2214 -18.2154 -18.2065 -18.2023
-18.1781 -18.1728 -18.1600 -18.1539 -18.1167 -18.1061 -18.0989 -18.0949
-18.0592 -18.0555 -18.0521 -18.0450 -18.0390 -18.0292 -18.0270 -18.0221
-17.9235 -17.9182 -17.9141 -17.9110 -17.8980 -17.8949 -17.8926 -17.8897
-17.8728 -17.8689 -17.8657 -17.8619 -17.8370 -17.8353 -17.8301 -17.8294
-12.5710 -12.5707 -12.5416 -12.5412 -12.0344 -12.0341 -12.0069 -12.0064
-11.5037 -11.5035 -11.4910 -11.4909 0.3490 0.3496 0.3949 0.3959
0.8342 0.8390 0.8692 0.8743 1.2672 1.2721 1.3369 1.3469
1.5258 1.5303 1.6554 1.6623 1.7266 1.7327 1.8552 1.8584
2.0197 2.0260 2.1599 2.1676 2.2665 2.2684 2.3380 2.3409
2.5041 2.5058 2.7012 2.7027 2.9628 2.9646 2.9915 2.9931
4.6543 4.6618 4.8522 4.8754 5.2210 5.2377 5.2451 5.2610
5.4100 5.4221 5.4550 5.4974 5.5211 5.5301 5.5556 5.5984
5.7480 5.7712 5.7991 5.8102 7.7305 7.7320 8.5232 8.5258
9.2536 9.2581 9.5504 9.5531 9.7711 9.7745 10.0229 10.0237
10.5998 10.6035 11.3338 11.3351 11.6348 11.6406 12.4826 12.4835
12.6488 12.6512
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9958 0.9764 0.9553 0.7667 0.1237
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7824-0.2156 ( 19132 PWs) bands (ev):
-86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7733 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9660 -45.9660 -45.9657 -45.9657 -45.9611 -45.9611 -45.9611 -45.9611
-18.4173 -18.4156 -18.4131 -18.4074 -18.3526 -18.3450 -18.3420 -18.3358
-18.2759 -18.2709 -18.2634 -18.2577 -18.2228 -18.2144 -18.2065 -18.2018
-18.1756 -18.1737 -18.1604 -18.1540 -18.1158 -18.1063 -18.1019 -18.0901
-18.0593 -18.0545 -18.0531 -18.0503 -18.0365 -18.0292 -18.0278 -18.0227
-17.9257 -17.9167 -17.9130 -17.9111 -17.8989 -17.8925 -17.8912 -17.8889
-17.8742 -17.8707 -17.8645 -17.8597 -17.8427 -17.8336 -17.8316 -17.8275
-12.5651 -12.5649 -12.5459 -12.5456 -12.0386 -12.0383 -12.0037 -12.0034
-11.5146 -11.5145 -11.4805 -11.4804 0.3420 0.3446 0.3968 0.4002
0.8115 0.8142 0.8983 0.9031 1.2491 1.2516 1.3899 1.4038
1.4698 1.4741 1.6615 1.6664 1.7785 1.7811 1.8849 1.8867
2.0267 2.0356 2.1147 2.1240 2.2237 2.2346 2.3029 2.3151
2.5112 2.5139 2.6959 2.6976 2.9568 2.9614 3.0211 3.0252
4.6490 4.6606 4.8747 4.8950 5.2104 5.2269 5.2497 5.2689
5.4147 5.4286 5.4513 5.5005 5.5223 5.5360 5.5539 5.6000
5.7552 5.7659 5.8071 5.8249 8.0531 8.0553 8.3776 8.3795
8.8729 8.8776 9.2023 9.2074 9.7608 9.7627 10.2633 10.2644
10.9491 10.9508 11.2489 11.2506 12.0424 12.0435 12.2774 12.2821
12.4080 12.4105
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9947 0.9744 0.9329 0.7888 0.1115
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4780 0.0000 ( 19127 PWs) bands (ev):
-86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3084 -46.3084 -46.2232 -46.2232 -46.2230 -46.2230
-45.9655 -45.9655 -45.9649 -45.9649 -45.9618 -45.9618 -45.9617 -45.9617
-18.4210 -18.4194 -18.4074 -18.4064 -18.3518 -18.3472 -18.3346 -18.3325
-18.2869 -18.2832 -18.2576 -18.2544 -18.2234 -18.2138 -18.2024 -18.1953
-18.1721 -18.1695 -18.1557 -18.1553 -18.1276 -18.1263 -18.1121 -18.1015
-18.0575 -18.0515 -18.0490 -18.0393 -18.0365 -18.0328 -18.0236 -18.0215
-17.9268 -17.9184 -17.9114 -17.9078 -17.8969 -17.8942 -17.8919 -17.8855
-17.8706 -17.8661 -17.8541 -17.8500 -17.8455 -17.8389 -17.8373 -17.8321
-12.5753 -12.5747 -12.5337 -12.5335 -12.0410 -12.0404 -11.9970 -11.9967
-11.5207 -11.5205 -11.4772 -11.4770 0.2961 0.3015 0.4186 0.4198
0.7572 0.7604 0.8457 0.8509 1.2433 1.2493 1.2937 1.2962
1.5157 1.5273 1.6874 1.6974 1.7957 1.8002 1.8879 1.8950
2.0434 2.0469 2.1352 2.1373 2.2662 2.2728 2.3009 2.3048
2.5014 2.5077 2.8292 2.8328 2.9465 2.9474 3.0576 3.0589
4.5210 4.5284 4.9439 4.9471 5.2170 5.2214 5.2502 5.2681
5.3946 5.4194 5.4872 5.5017 5.5318 5.5533 5.5892 5.6037
5.7195 5.7339 5.8056 5.8233 7.7759 7.7810 8.6407 8.6447
9.1411 9.1465 9.1986 9.2011 9.5798 9.5831 10.3712 10.3776
10.6659 10.6696 11.3951 11.3974 11.9706 11.9746 12.1201 12.1222
12.2845 12.2901
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9980 0.9943 0.9496 0.7949 0.2170 0.0875
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4780 0.2783 ( 19137 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3087 -46.3087 -46.3085 -46.3085 -46.2232 -46.2232 -46.2231 -46.2231
-45.9654 -45.9654 -45.9651 -45.9651 -45.9617 -45.9617 -45.9617 -45.9617
-18.4186 -18.4153 -18.4119 -18.4082 -18.3488 -18.3453 -18.3394 -18.3377
-18.2781 -18.2769 -18.2668 -18.2574 -18.2211 -18.2148 -18.2081 -18.2008
-18.1726 -18.1660 -18.1632 -18.1594 -18.1192 -18.1133 -18.1102 -18.0967
-18.0569 -18.0521 -18.0482 -18.0425 -18.0361 -18.0283 -18.0265 -18.0240
-17.9218 -17.9178 -17.9123 -17.9092 -17.8974 -17.8937 -17.8927 -17.8906
-17.8661 -17.8655 -17.8595 -17.8564 -17.8408 -17.8379 -17.8374 -17.8337
-12.5646 -12.5642 -12.5438 -12.5437 -12.0303 -12.0298 -12.0082 -12.0079
-11.5098 -11.5097 -11.4880 -11.4879 0.3242 0.3289 0.3854 0.3883
0.7739 0.7777 0.8179 0.8228 1.3009 1.3052 1.4103 1.4147
1.4762 1.4790 1.6192 1.6235 1.8408 1.8442 1.9132 1.9151
1.9542 1.9597 2.0971 2.1039 2.2739 2.2772 2.3096 2.3134
2.5472 2.5517 2.7124 2.7140 2.9778 2.9804 3.0277 3.0290
4.6450 4.6557 4.8487 4.8657 5.2228 5.2334 5.2405 5.2554
5.4059 5.4210 5.4754 5.4842 5.5332 5.5441 5.5881 5.5993
5.7344 5.7505 5.7853 5.8010 8.0335 8.0374 8.5411 8.5424
8.9696 8.9718 9.0965 9.0992 9.8537 9.8577 10.3328 10.3357
10.9038 10.9061 11.4149 11.4193 11.7305 11.7324 12.0457 12.0500
12.5576 12.5605
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9984 0.9445 0.8842 0.2316 0.1172
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4780-0.2783 ( 19137 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3087 -46.3087 -46.3085 -46.3085 -46.2232 -46.2232 -46.2231 -46.2231
-45.9654 -45.9654 -45.9651 -45.9651 -45.9617 -45.9617 -45.9617 -45.9617
-18.4186 -18.4153 -18.4119 -18.4082 -18.3488 -18.3453 -18.3394 -18.3377
-18.2781 -18.2769 -18.2668 -18.2574 -18.2211 -18.2148 -18.2081 -18.2008
-18.1726 -18.1660 -18.1632 -18.1594 -18.1192 -18.1133 -18.1102 -18.0967
-18.0569 -18.0521 -18.0483 -18.0425 -18.0361 -18.0283 -18.0265 -18.0240
-17.9218 -17.9178 -17.9123 -17.9092 -17.8974 -17.8937 -17.8927 -17.8906
-17.8661 -17.8655 -17.8595 -17.8564 -17.8408 -17.8379 -17.8374 -17.8337
-12.5646 -12.5642 -12.5438 -12.5437 -12.0303 -12.0298 -12.0082 -12.0079
-11.5098 -11.5097 -11.4880 -11.4879 0.3242 0.3289 0.3854 0.3883
0.7739 0.7777 0.8179 0.8228 1.3009 1.3052 1.4103 1.4147
1.4762 1.4790 1.6192 1.6235 1.8408 1.8442 1.9132 1.9151
1.9542 1.9597 2.0971 2.1039 2.2740 2.2772 2.3096 2.3134
2.5472 2.5517 2.7124 2.7140 2.9778 2.9804 3.0277 3.0290
4.6450 4.6557 4.8487 4.8657 5.2228 5.2334 5.2405 5.2554
5.4059 5.4210 5.4754 5.4842 5.5332 5.5441 5.5881 5.5993
5.7344 5.7505 5.7853 5.8010 8.0335 8.0374 8.5411 8.5424
8.9696 8.9718 9.0965 9.0992 9.8537 9.8577 10.3328 10.3357
10.9038 10.9061 11.4149 11.4193 11.7305 11.7324 12.0457 12.0500
12.5576 12.5605
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9984 0.9445 0.8842 0.2317 0.1171
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000 0.3473 0.1254 ( 19130 PWs) bands (ev):
-86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6136 -49.6136
-46.3088 -46.3088 -46.3084 -46.3084 -46.2232 -46.2232 -46.2230 -46.2230
-45.9655 -45.9655 -45.9649 -45.9649 -45.9617 -45.9617 -45.9617 -45.9617
-18.4203 -18.4203 -18.4068 -18.4068 -18.3496 -18.3496 -18.3336 -18.3336
-18.2848 -18.2848 -18.2560 -18.2560 -18.2191 -18.2191 -18.1986 -18.1986
-18.1711 -18.1711 -18.1556 -18.1556 -18.1263 -18.1263 -18.1066 -18.1066
-18.0548 -18.0548 -18.0440 -18.0440 -18.0344 -18.0344 -18.0227 -18.0227
-17.9233 -17.9233 -17.9092 -17.9092 -17.8960 -17.8960 -17.8890 -17.8890
-17.8653 -17.8653 -17.8566 -17.8566 -17.8397 -17.8397 -17.8347 -17.8347
-12.5725 -12.5725 -12.5355 -12.5355 -12.0443 -12.0443 -11.9946 -11.9946
-11.5191 -11.5191 -11.4779 -11.4779 0.2988 0.2988 0.4148 0.4148
0.7837 0.7837 0.8247 0.8247 1.3036 1.3036 1.3225 1.3225
1.4546 1.4546 1.6205 1.6205 1.7940 1.7940 1.9043 1.9043
2.0544 2.0544 2.1350 2.1350 2.2510 2.2510 2.3936 2.3936
2.4908 2.4908 2.8232 2.8232 2.9537 2.9537 3.0475 3.0475
4.5221 4.5221 4.9389 4.9389 5.2286 5.2286 5.2419 5.2419
5.4052 5.4052 5.4716 5.4716 5.5346 5.5346 5.6272 5.6272
5.7498 5.7498 5.7923 5.7923 7.9858 7.9858 8.3794 8.3794
8.8193 8.8193 9.2863 9.2863 10.1958 10.1958 10.3338 10.3338
10.9135 10.9135 11.1285 11.1285 11.3865 11.3865 11.7207 11.7207
12.6749 12.6749
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9994 0.9994 0.9390 0.9390 0.0167 0.0167
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000 0.3473 0.4037 ( 19122 PWs) bands (ev):
-86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6137 -49.6137 -49.6137 -49.6137
-46.3087 -46.3087 -46.3085 -46.3085 -46.2232 -46.2232 -46.2231 -46.2231
-45.9654 -45.9654 -45.9651 -45.9651 -45.9618 -45.9618 -45.9617 -45.9617
-18.4186 -18.4154 -18.4118 -18.4082 -18.3478 -18.3458 -18.3397 -18.3381
-18.2795 -18.2752 -18.2667 -18.2579 -18.2189 -18.2146 -18.2104 -18.2011
-18.1720 -18.1667 -18.1629 -18.1592 -18.1187 -18.1156 -18.1068 -18.0965
-18.0568 -18.0514 -18.0478 -18.0453 -18.0367 -18.0282 -18.0262 -18.0233
-17.9223 -17.9163 -17.9136 -17.9096 -17.8968 -17.8945 -17.8927 -17.8894
-17.8698 -17.8664 -17.8549 -17.8538 -17.8437 -17.8407 -17.8349 -17.8334
-12.5692 -12.5689 -12.5391 -12.5388 -12.0347 -12.0344 -12.0035 -12.0032
-11.5108 -11.5107 -11.4874 -11.4873 0.3050 0.3063 0.4066 0.4084
0.7601 0.7612 0.8584 0.8597 1.2623 1.2649 1.3712 1.3769
1.5143 1.5207 1.6167 1.6214 1.8013 1.8078 1.9518 1.9566
2.0260 2.0303 2.1225 2.1266 2.1837 2.1919 2.3151 2.3224
2.5417 2.5465 2.7179 2.7218 2.9718 2.9731 3.0341 3.0346
4.6420 4.6513 4.8547 4.8696 5.2139 5.2197 5.2505 5.2561
5.4059 5.4084 5.4809 5.4867 5.5201 5.5308 5.6147 5.6203
5.7140 5.7220 5.8145 5.8188 8.1168 8.1190 8.5029 8.5058
8.7914 8.7950 9.1425 9.1447 9.9447 9.9474 10.4043 10.4068
10.8402 10.8434 11.4276 11.4298 11.7676 11.7736 12.1373 12.1399
12.4260 12.4322
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9987 0.9981 0.9782 0.9531 0.0408 0.0275
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000 0.6517 0.0627 ( 19151 PWs) bands (ev):
-86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2965 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137
-46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230
-45.9661 -45.9661 -45.9656 -45.9656 -45.9612 -45.9612 -45.9611 -45.9611
-18.4193 -18.4175 -18.4117 -18.4033 -18.3557 -18.3471 -18.3377 -18.3305
-18.2835 -18.2701 -18.2567 -18.2537 -18.2307 -18.2135 -18.2079 -18.2019
-18.1765 -18.1737 -18.1585 -18.1485 -18.1204 -18.1072 -18.1041 -18.0959
-18.0615 -18.0552 -18.0510 -18.0456 -18.0390 -18.0358 -18.0261 -18.0201
-17.9294 -17.9171 -17.9147 -17.9087 -17.8952 -17.8932 -17.8894 -17.8871
-17.8730 -17.8700 -17.8632 -17.8597 -17.8436 -17.8344 -17.8305 -17.8272
-12.5660 -12.5658 -12.5449 -12.5446 -12.0511 -12.0510 -11.9919 -11.9915
-11.5199 -11.5198 -11.4744 -11.4743 0.3396 0.3424 0.3964 0.3997
0.8190 0.8215 0.8858 0.8919 1.2764 1.2783 1.3280 1.3393
1.4298 1.4320 1.6512 1.6579 1.7451 1.7491 1.8896 1.8927
2.0880 2.0927 2.1740 2.1779 2.2553 2.2634 2.2922 2.2999
2.4495 2.4530 2.8035 2.8052 2.9591 2.9654 3.0303 3.0366
4.5332 4.5363 4.9606 4.9853 5.2025 5.2165 5.2512 5.2672
5.4077 5.4316 5.4476 5.4897 5.5354 5.5489 5.5581 5.5970
5.7676 5.7820 5.7962 5.8102 7.8428 7.8440 8.5296 8.5370
8.9586 8.9600 9.3170 9.3194 9.7360 9.7366 9.8731 9.8771
10.7528 10.7560 11.4357 11.4409 11.9362 11.9403 12.1118 12.1174
12.5628 12.5658
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9976 0.9354 0.8429 0.7315 0.1357
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000 0.6517 0.3410 ( 19149 PWs) bands (ev):
-86.3722 -86.3722 -86.3721 -86.3721 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6137 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9659 -45.9659 -45.9657 -45.9657 -45.9612 -45.9612 -45.9611 -45.9611
-18.4172 -18.4160 -18.4127 -18.4072 -18.3525 -18.3460 -18.3415 -18.3360
-18.2779 -18.2685 -18.2650 -18.2565 -18.2214 -18.2154 -18.2064 -18.2023
-18.1781 -18.1728 -18.1600 -18.1539 -18.1167 -18.1061 -18.0989 -18.0949
-18.0592 -18.0555 -18.0521 -18.0450 -18.0390 -18.0292 -18.0270 -18.0221
-17.9235 -17.9182 -17.9141 -17.9110 -17.8980 -17.8949 -17.8926 -17.8897
-17.8728 -17.8689 -17.8657 -17.8619 -17.8370 -17.8353 -17.8301 -17.8294
-12.5710 -12.5708 -12.5416 -12.5412 -12.0344 -12.0342 -12.0068 -12.0064
-11.5037 -11.5035 -11.4910 -11.4909 0.3490 0.3496 0.3949 0.3959
0.8342 0.8390 0.8692 0.8743 1.2672 1.2721 1.3369 1.3469
1.5258 1.5304 1.6554 1.6623 1.7266 1.7327 1.8552 1.8584
2.0197 2.0260 2.1599 2.1676 2.2665 2.2684 2.3380 2.3409
2.5041 2.5058 2.7012 2.7027 2.9628 2.9646 2.9915 2.9931
4.6543 4.6618 4.8522 4.8754 5.2210 5.2377 5.2451 5.2610
5.4100 5.4221 5.4550 5.4974 5.5211 5.5301 5.5556 5.5984
5.7479 5.7712 5.7991 5.8102 7.7305 7.7320 8.5232 8.5258
9.2536 9.2581 9.5504 9.5531 9.7711 9.7745 10.0229 10.0237
10.5998 10.6035 11.3338 11.3351 11.6348 11.6406 12.4826 12.4835
12.6489 12.6512
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9958 0.9764 0.9553 0.7667 0.1237
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000 0.6517-0.2156 ( 19132 PWs) bands (ev):
-86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7733 -49.6138 -49.6138 -49.6137 -49.6137
-46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230
-45.9660 -45.9660 -45.9657 -45.9657 -45.9611 -45.9611 -45.9611 -45.9611
-18.4173 -18.4156 -18.4131 -18.4074 -18.3526 -18.3450 -18.3420 -18.3358
-18.2759 -18.2709 -18.2634 -18.2577 -18.2228 -18.2144 -18.2065 -18.2018
-18.1756 -18.1737 -18.1604 -18.1540 -18.1158 -18.1063 -18.1019 -18.0901
-18.0593 -18.0545 -18.0531 -18.0503 -18.0365 -18.0292 -18.0278 -18.0226
-17.9257 -17.9167 -17.9130 -17.9111 -17.8989 -17.8925 -17.8912 -17.8889
-17.8742 -17.8707 -17.8645 -17.8597 -17.8427 -17.8336 -17.8316 -17.8275
-12.5651 -12.5650 -12.5458 -12.5456 -12.0386 -12.0383 -12.0037 -12.0034
-11.5146 -11.5145 -11.4805 -11.4804 0.3420 0.3446 0.3968 0.4002
0.8115 0.8142 0.8983 0.9031 1.2491 1.2516 1.3899 1.4038
1.4698 1.4741 1.6615 1.6664 1.7785 1.7811 1.8850 1.8867
2.0267 2.0357 2.1147 2.1240 2.2237 2.2346 2.3029 2.3151
2.5112 2.5139 2.6959 2.6976 2.9569 2.9615 3.0211 3.0252
4.6490 4.6606 4.8747 4.8950 5.2104 5.2269 5.2497 5.2689
5.4147 5.4286 5.4513 5.5005 5.5223 5.5360 5.5539 5.6000
5.7552 5.7659 5.8071 5.8249 8.0531 8.0553 8.3776 8.3796
8.8729 8.8776 9.2023 9.2074 9.7608 9.7628 10.2633 10.2644
10.9491 10.9508 11.2489 11.2506 12.0423 12.0435 12.2774 12.2821
12.4080 12.4106
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9947 0.9744 0.9329 0.7888 0.1114
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2615 0.2507 ( 19130 PWs) bands (ev):
-86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7734 -50.7734 -49.6137 -49.6137 -49.6137 -49.6137
-46.3091 -46.3091 -46.3083 -46.3083 -46.2230 -46.2230 -46.2229 -46.2229
-45.9665 -45.9665 -45.9661 -45.9661 -45.9607 -45.9607 -45.9606 -45.9606
-18.4179 -18.4179 -18.4074 -18.4074 -18.3535 -18.3535 -18.3340 -18.3340
-18.2676 -18.2676 -18.2539 -18.2539 -18.2290 -18.2290 -18.2087 -18.2087
-18.1788 -18.1788 -18.1495 -18.1495 -18.1036 -18.1036 -18.0909 -18.0909
-18.0624 -18.0624 -18.0517 -18.0517 -18.0423 -18.0423 -18.0234 -18.0234
-17.9248 -17.9248 -17.9121 -17.9121 -17.8922 -17.8922 -17.8861 -17.8861
-17.8793 -17.8793 -17.8670 -17.8670 -17.8367 -17.8367 -17.8244 -17.8244
-12.5559 -12.5559 -12.5558 -12.5558 -12.0616 -12.0616 -11.9876 -11.9876
-11.5194 -11.5194 -11.4711 -11.4711 0.3689 0.3689 0.3753 0.3753
0.9000 0.9000 1.0089 1.0089 1.2007 1.2007 1.3140 1.3140
1.4403 1.4403 1.6542 1.6542 1.7333 1.7333 1.9325 1.9325
1.9791 1.9791 2.1913 2.1913 2.2255 2.2255 2.3072 2.3072
2.4460 2.4460 2.7799 2.7799 2.9835 2.9835 3.0026 3.0026
4.5575 4.5575 5.0070 5.0070 5.2090 5.2090 5.2583 5.2583
5.4319 5.4319 5.4461 5.4461 5.5226 5.5226 5.5590 5.5590
5.7719 5.7719 5.8332 5.8332 8.0309 8.0309 8.5048 8.5048
8.5281 8.5281 9.3597 9.3597 9.5441 9.5441 10.1815 10.1815
10.7790 10.7790 11.3151 11.3151 12.0382 12.0382 12.3219 12.3219
12.5675 12.5675
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9738 0.9738 0.7189 0.7189
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2615 0.5290 ( 19136 PWs) bands (ev):
-86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964
-50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6137 -49.6137 -49.6137
-46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230
-45.9664 -45.9664 -45.9662 -45.9662 -45.9607 -45.9607 -45.9606 -45.9606
-18.4169 -18.4150 -18.4114 -18.4100 -18.3503 -18.3494 -18.3404 -18.3399
-18.2680 -18.2661 -18.2631 -18.2570 -18.2206 -18.2175 -18.2113 -18.2062
-18.1773 -18.1671 -18.1592 -18.1534 -18.1068 -18.1007 -18.0985 -18.0898
-18.0594 -18.0584 -18.0574 -18.0489 -18.0403 -18.0298 -18.0273 -18.0240
-17.9217 -17.9181 -17.9153 -17.9122 -17.9022 -17.8956 -17.8918 -17.8891
-17.8749 -17.8744 -17.8710 -17.8685 -17.8347 -17.8305 -17.8276 -17.8256
-12.5573 -12.5572 -12.5569 -12.5568 -12.0420 -12.0418 -12.0051 -12.0049
-11.5074 -11.5073 -11.4833 -11.4832 0.3752 0.3753 0.3795 0.3796
0.9328 0.9337 0.9870 0.9882 1.2212 1.2215 1.2887 1.2893
1.5275 1.5322 1.6352 1.6370 1.7141 1.7235 1.7772 1.7789
2.0179 2.0182 2.1839 2.1919 2.2744 2.2791 2.3227 2.3306
2.5193 2.5198 2.6915 2.6917 2.9556 2.9564 2.9645 2.9646
4.6649 4.6736 4.8795 4.8994 5.2228 5.2458 5.2466 5.2655
5.4211 5.4306 5.4471 5.4516 5.5029 5.5270 5.5450 5.5624
5.7848 5.7933 5.8157 5.8235 7.9219 7.9238 8.1084 8.1107
9.0590 9.0602 9.6862 9.6900 9.8135 9.8152 10.1020 10.1050
10.8800 10.8821 11.1763 11.1765 11.7768 11.7794 12.2673 12.2699
12.4350 12.4381
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9937 0.9642 0.8776 0.6665
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 5.5718 ev
! total energy = -1535.35481470 Ry
Harris-Foulkes estimate = -1535.35481470 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1174.42252473 Ry
hartree contribution = 635.18817460 Ry
xc contribution = -221.55124700 Ry
ewald contribution = -774.56802313 Ry
smearing contrib. (-TS) = -0.00119445 Ry
convergence has been achieved in 25 iterations
Writing output data file Na4CoO3.save
init_run : 20.25s CPU 11.81s WALL ( 1 calls)
electrons : 1146.52s CPU 784.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 19.09s CPU 11.12s WALL ( 1 calls)
potinit : 0.33s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 889.28s CPU 651.80s WALL ( 25 calls)
sum_band : 252.34s CPU 130.28s WALL ( 25 calls)
v_of_rho : 0.54s CPU 0.29s WALL ( 26 calls)
v_h : 0.03s CPU 0.02s WALL ( 26 calls)
v_xc : 0.51s CPU 0.27s WALL ( 26 calls)
newd : 3.26s CPU 1.65s WALL ( 26 calls)
mix_rho : 0.58s CPU 0.30s WALL ( 25 calls)
Called by c_bands:
init_us_2 : 1.83s CPU 1.04s WALL ( 1326 calls)
cegterg : 870.63s CPU 641.98s WALL ( 650 calls)
Called by sum_band:
sum_band:bec : 4.30s CPU 2.14s WALL ( 650 calls)
addusdens : 0.62s CPU 0.33s WALL ( 25 calls)
Called by *egterg:
h_psi : 673.57s CPU 451.26s WALL ( 2095 calls)
s_psi : 18.37s CPU 15.95s WALL ( 2095 calls)
g_psi : 0.44s CPU 0.46s WALL ( 1419 calls)
cdiaghg : 115.86s CPU 114.61s WALL ( 2069 calls)
cegterg:over : 23.75s CPU 23.78s WALL ( 1419 calls)
cegterg:upda : 16.53s CPU 16.19s WALL ( 1419 calls)
cegterg:last : 8.81s CPU 8.72s WALL ( 650 calls)
cdiaghg:chol : 4.12s CPU 4.11s WALL ( 2069 calls)
cdiaghg:inve : 3.12s CPU 3.25s WALL ( 2069 calls)
cdiaghg:para : 7.46s CPU 7.52s WALL ( 4138 calls)
Called by h_psi:
h_psi:vloc : 621.90s CPU 409.12s WALL ( 2095 calls)
h_psi:vnl : 49.82s CPU 40.92s WALL ( 2095 calls)
add_vuspsi : 23.01s CPU 19.01s WALL ( 2095 calls)
General routines
calbec : 50.68s CPU 34.15s WALL ( 2745 calls)
fft : 1.50s CPU 0.78s WALL ( 790 calls)
ffts : 0.38s CPU 0.19s WALL ( 204 calls)
fftw : 807.63s CPU 501.02s WALL ( 1202224 calls)
interpolate : 0.74s CPU 0.38s WALL ( 204 calls)
Parallel routines
fft_scatter : 517.44s CPU 346.33s WALL ( 1203218 calls)
PWSCF : 19m49.38s CPU 13m42.50s WALL
This run was terminated on: 1:24:25 22Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=