Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 3
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 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 36
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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 225 223 61 7577 7430 1059
Max 226 224 62 7580 7443 1061
Sum 8109 8037 2201 272815 267685 38155
bravais-lattice index = 14
lattice parameter (alat) = 17.7653 a.u.
unit-cell volume = 2770.3225 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 224.00
number of Kohn-Sham states= 268
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)= 17.765314 celldm(2)= 1.000000 celldm(3)= 0.494096
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 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.494096 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 2.023897 )
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)
16 Sym. Ops., with inversion, found ( 8 have fractional translation)
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) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
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 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2470482 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2470482 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -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 -1 0 )
( -1 0 0 )
( 0 0 -1 )
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) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2470482 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2470482 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2470482 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2470482 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2470482 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2470482 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.3373161), wk = 0.0370370
k( 3) = ( 0.0000000 0.0000000 0.6746322), wk = 0.0370370
k( 4) = ( 0.0000000 0.0000000 -1.0119483), wk = 0.0185185
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741
k( 6) = ( 0.0000000 0.3333333 0.3373161), wk = 0.1481481
k( 7) = ( 0.0000000 0.3333333 0.6746322), wk = 0.1481481
k( 8) = ( 0.0000000 0.3333333 -1.0119483), wk = 0.0740741
k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741
k( 10) = ( 0.3333333 0.3333333 0.3373161), wk = 0.1481481
k( 11) = ( 0.3333333 0.3333333 0.6746322), wk = 0.1481481
k( 12) = ( 0.3333333 0.3333333 -1.0119483), wk = 0.0740741
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741
k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481
k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481
k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741
k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741
k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481
k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481
k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741
Dense grid: 272815 G-vectors FFT dimensions: ( 108, 108, 54)
Smooth grid: 267685 G-vectors FFT dimensions: ( 108, 108, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7.66 Mb ( 1872, 268)
NL pseudopotentials 5.94 Mb ( 936, 416)
Each V/rho on FFT grid 0.36 Mb ( 23328)
Each G-vector array 0.06 Mb ( 7579)
G-vector shells 0.03 Mb ( 3382)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 30.62 Mb ( 1872, 1072)
Each subspace H/S matrix 1.10 Mb ( 268, 268)
Each <psi_i|beta_j> matrix 3.40 Mb ( 416, 2, 268)
Arrays for rho mixing 2.85 Mb ( 23328, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 223.92333, renormalised to 224.00000
Starting wfc are 264 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 13.0 secs
per-process dynamical memory: 4.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.4
total cpu time spent up to now is 63.9 secs
total energy = -2548.11862902 Ry
Harris-Foulkes estimate = -2553.62863985 Ry
estimated scf accuracy < 6.96135733 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-03, avg # of iterations = 4.7
total cpu time spent up to now is 123.9 secs
total energy = -2543.80660072 Ry
Harris-Foulkes estimate = -2559.91971878 Ry
estimated scf accuracy < 53.60124019 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-03, avg # of iterations = 4.2
total cpu time spent up to now is 176.9 secs
total energy = -2550.43175678 Ry
Harris-Foulkes estimate = -2552.60509097 Ry
estimated scf accuracy < 10.51131933 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-03, avg # of iterations = 2.0
total cpu time spent up to now is 211.9 secs
total energy = -2551.77370500 Ry
Harris-Foulkes estimate = -2551.92207830 Ry
estimated scf accuracy < 0.63973644 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-04, avg # of iterations = 4.3
total cpu time spent up to now is 253.1 secs
total energy = -2551.76663837 Ry
Harris-Foulkes estimate = -2551.82668575 Ry
estimated scf accuracy < 0.22424834 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-04, avg # of iterations = 3.3
total cpu time spent up to now is 290.2 secs
total energy = -2551.77073425 Ry
Harris-Foulkes estimate = -2551.79509765 Ry
estimated scf accuracy < 0.20253563 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.04E-05, avg # of iterations = 1.2
total cpu time spent up to now is 322.1 secs
total energy = -2551.77903455 Ry
Harris-Foulkes estimate = -2551.78396092 Ry
estimated scf accuracy < 0.02517380 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-05, avg # of iterations = 5.5
total cpu time spent up to now is 370.0 secs
total energy = -2551.78239730 Ry
Harris-Foulkes estimate = -2551.78294908 Ry
estimated scf accuracy < 0.00254792 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-06, avg # of iterations = 3.4
total cpu time spent up to now is 406.9 secs
total energy = -2551.78247057 Ry
Harris-Foulkes estimate = -2551.78267454 Ry
estimated scf accuracy < 0.00047169 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 3.0
total cpu time spent up to now is 449.0 secs
total energy = -2551.78264609 Ry
Harris-Foulkes estimate = -2551.78268348 Ry
estimated scf accuracy < 0.00011756 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.25E-08, avg # of iterations = 3.2
total cpu time spent up to now is 486.6 secs
total energy = -2551.78265134 Ry
Harris-Foulkes estimate = -2551.78265945 Ry
estimated scf accuracy < 0.00003023 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 3.0
total cpu time spent up to now is 528.5 secs
total energy = -2551.78266046 Ry
Harris-Foulkes estimate = -2551.78266097 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.78E-10, avg # of iterations = 3.8
total cpu time spent up to now is 566.8 secs
total energy = -2551.78266048 Ry
Harris-Foulkes estimate = -2551.78266066 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-10, avg # of iterations = 3.1
total cpu time spent up to now is 610.9 secs
total energy = -2551.78266067 Ry
Harris-Foulkes estimate = -2551.78266069 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.08E-11, avg # of iterations = 2.0
total cpu time spent up to now is 644.2 secs
total energy = -2551.78266066 Ry
Harris-Foulkes estimate = -2551.78266067 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-11, avg # of iterations = 3.0
total cpu time spent up to now is 687.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 33433 PWs) bands (ev):
-86.8035 -86.8035 -86.8034 -86.8034 -86.8032 -86.8032 -86.8032 -86.8032
-52.7763 -52.7763 -52.7763 -52.7763 -52.7762 -52.7762 -52.7761 -52.7761
-50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8575 -46.8575 -46.8575 -46.8575 -46.8447 -46.8447 -46.8447 -46.8447
-46.8446 -46.8446 -46.8446 -46.8446 -46.8439 -46.8439 -46.8438 -46.8438
-19.3555 -19.3555 -19.3546 -19.3546 -19.3532 -19.3532 -19.3527 -19.3527
-19.1996 -19.1996 -19.1982 -19.1982 -19.1957 -19.1957 -19.1947 -19.1947
-19.1385 -19.1385 -19.1377 -19.1377 -19.1371 -19.1371 -19.1319 -19.1319
-18.9561 -18.9561 -18.9548 -18.9548 -18.9394 -18.9394 -18.9347 -18.9347
-18.9342 -18.9342 -18.9338 -18.9338 -18.8926 -18.8926 -18.8875 -18.8875
-18.7782 -18.7782 -18.7767 -18.7767 -18.7685 -18.7685 -18.7676 -18.7676
-18.7618 -18.7618 -18.7609 -18.7609 -18.7551 -18.7551 -18.7542 -18.7542
-18.7308 -18.7308 -18.7274 -18.7274 -18.7174 -18.7174 -18.7164 -18.7164
-18.7007 -18.7007 -18.7001 -18.7001 -18.6743 -18.6743 -18.6734 -18.6734
-13.4783 -13.4783 -13.3179 -13.3179 -13.3175 -13.3175 -13.3092 -13.3092
-13.0406 -13.0406 -12.9688 -12.9688 -12.9685 -12.9685 -12.8676 -12.8676
-0.7621 -0.7621 -0.5368 -0.5368 -0.4710 -0.4710 -0.4696 -0.4696
0.4213 0.4213 0.4927 0.4927 0.5073 0.5073 0.5181 0.5181
0.5431 0.5431 0.7222 0.7222 0.7236 0.7236 0.8585 0.8585
0.9026 0.9026 1.1387 1.1387 1.1761 1.1761 1.1792 1.1792
1.2402 1.2402 1.3151 1.3151 1.3532 1.3532 1.4858 1.4858
1.4861 1.4861 1.5544 1.5544 1.5612 1.5612 1.7460 1.7460
2.6886 2.6886 3.1063 3.1063 3.2562 3.2562 3.2778 3.2778
4.2101 4.2101 4.2283 4.2283 4.2723 4.2723 4.2736 4.2736
4.4106 4.4106 4.4216 4.4216 4.4340 4.4340 4.4399 4.4399
4.7100 4.7100 4.7454 4.7454 4.7944 4.7944 4.8141 4.8141
4.8517 4.8517 4.8592 4.8592 4.8958 4.8958 4.9468 4.9468
5.8546 5.8546 6.3083 6.3083 7.2920 7.2920 7.3002 7.3002
7.5185 7.5185 8.2268 8.2268 8.4455 8.4455 8.4473 8.4473
8.9143 8.9143 9.9663 9.9663 10.1334 10.1334 10.6156 10.6156
10.6263 10.6263 10.7794 10.7794 10.7816 10.7816 10.8677 10.8677
10.8684 10.8684 11.3976 11.3976
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9926 0.9926 0.7850 0.7850 0.4623 0.4623
0.0513 0.0513 0.0303 0.0303 0.0021 0.0021 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3373 ( 33457 PWs) bands (ev):
-86.8041 -86.8041 -86.8032 -86.8032 -86.8032 -86.8032 -86.8032 -86.8032
-52.7764 -52.7764 -52.7762 -52.7762 -52.7762 -52.7762 -52.7762 -52.7762
-50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8566 -46.8566 -46.8566 -46.8566 -46.8448 -46.8448 -46.8447 -46.8447
-46.8447 -46.8447 -46.8447 -46.8447 -46.8446 -46.8446 -46.8446 -46.8446
-19.3558 -19.3558 -19.3549 -19.3549 -19.3534 -19.3534 -19.3531 -19.3531
-19.1998 -19.1998 -19.1986 -19.1986 -19.1958 -19.1958 -19.1950 -19.1950
-19.1401 -19.1401 -19.1395 -19.1395 -19.1379 -19.1379 -19.1330 -19.1330
-18.9573 -18.9573 -18.9561 -18.9561 -18.9473 -18.9473 -18.9412 -18.9412
-18.9328 -18.9328 -18.9313 -18.9313 -18.8999 -18.8999 -18.8942 -18.8942
-18.7836 -18.7836 -18.7820 -18.7820 -18.7743 -18.7743 -18.7738 -18.7738
-18.7564 -18.7564 -18.7534 -18.7534 -18.7513 -18.7513 -18.7508 -18.7508
-18.7395 -18.7395 -18.7387 -18.7387 -18.7052 -18.7052 -18.7044 -18.7044
-18.7019 -18.7019 -18.7017 -18.7017 -18.6801 -18.6801 -18.6791 -18.6791
-13.4502 -13.4502 -13.3041 -13.3041 -13.3021 -13.3021 -13.3018 -13.3018
-13.0126 -13.0126 -12.9528 -12.9528 -12.9525 -12.9525 -12.8630 -12.8630
-0.7486 -0.7486 -0.5457 -0.5457 -0.4705 -0.4705 -0.4693 -0.4693
0.3867 0.3867 0.4189 0.4189 0.4791 0.4791 0.4826 0.4826
0.5902 0.5902 0.6460 0.6460 0.6486 0.6486 0.8284 0.8284
0.8669 0.8669 1.1468 1.1468 1.1854 1.1854 1.1870 1.1870
1.2289 1.2289 1.3181 1.3181 1.3488 1.3488 1.4123 1.4123
1.4125 1.4125 1.5399 1.5399 1.6072 1.6072 1.6112 1.6112
2.9403 2.9403 3.2541 3.2541 3.4063 3.4063 3.4277 3.4277
4.2214 4.2214 4.2414 4.2414 4.2738 4.2738 4.2746 4.2746
4.3984 4.3984 4.4046 4.4046 4.4162 4.4162 4.4203 4.4203
4.6924 4.6924 4.7314 4.7314 4.8001 4.8001 4.8125 4.8125
4.8484 4.8484 4.8570 4.8570 4.8912 4.8912 4.9302 4.9302
5.9801 5.9801 6.3315 6.3315 7.3553 7.3553 7.3633 7.3633
7.6933 7.6933 8.2437 8.2437 8.3052 8.3052 8.3059 8.3059
8.5076 8.5076 9.4434 9.4434 9.5198 9.5198 9.6737 9.6737
10.0832 10.0832 10.0866 10.0866 10.9153 10.9153 10.9737 10.9737
10.9766 10.9766 11.7907 11.7907
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9973 0.9973 0.7061 0.7061 0.4915 0.4915
0.0644 0.0644 0.0353 0.0353 0.0030 0.0030 0.0002 0.0002
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.6746 ( 33485 PWs) bands (ev):
-86.8038 -86.8038 -86.8035 -86.8035 -86.8035 -86.8035 -86.8034 -86.8034
-52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8541 -46.8541 -46.8541 -46.8541 -46.8473 -46.8473 -46.8472 -46.8472
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3563 -19.3563 -19.3558 -19.3558 -19.3538 -19.3538 -19.3536 -19.3536
-19.2001 -19.2001 -19.1994 -19.1994 -19.1961 -19.1961 -19.1957 -19.1957
-19.1432 -19.1432 -19.1428 -19.1428 -19.1396 -19.1396 -19.1360 -19.1360
-18.9604 -18.9604 -18.9581 -18.9581 -18.9577 -18.9577 -18.9505 -18.9505
-18.9347 -18.9347 -18.9283 -18.9283 -18.9165 -18.9165 -18.9090 -18.9090
-18.7850 -18.7850 -18.7839 -18.7839 -18.7804 -18.7804 -18.7803 -18.7803
-18.7640 -18.7640 -18.7597 -18.7597 -18.7537 -18.7537 -18.7529 -18.7529
-18.7305 -18.7305 -18.7285 -18.7285 -18.7075 -18.7075 -18.7056 -18.7056
-18.6955 -18.6955 -18.6947 -18.6947 -18.6897 -18.6897 -18.6875 -18.6875
-13.3859 -13.3859 -13.3020 -13.3020 -13.2704 -13.2704 -13.2702 -13.2702
-12.9484 -12.9484 -12.9208 -12.9208 -12.9206 -12.9206 -12.8623 -12.8623
-0.7088 -0.7088 -0.5826 -0.5826 -0.4711 -0.4711 -0.4703 -0.4703
0.3028 0.3028 0.3038 0.3038 0.4160 0.4160 0.4188 0.4188
0.5145 0.5145 0.5171 0.5171 0.6675 0.6675 0.7996 0.7996
0.8066 0.8066 1.0937 1.0937 1.1210 1.1210 1.1247 1.1247
1.1917 1.1917 1.3182 1.3182 1.3226 1.3226 1.3322 1.3322
1.4419 1.4419 1.4451 1.4451 1.6100 1.6100 1.6144 1.6144
3.3663 3.3663 3.5522 3.5522 3.7314 3.7314 3.7501 3.7501
4.2378 4.2378 4.2438 4.2438 4.2606 4.2606 4.2903 4.2903
4.3973 4.3973 4.4070 4.4070 4.4282 4.4282 4.4393 4.4393
4.6686 4.6686 4.6957 4.6957 4.8057 4.8057 4.8071 4.8071
4.8313 4.8313 4.8563 4.8563 4.8913 4.8913 4.9103 4.9103
6.2199 6.2199 6.2684 6.2684 7.2709 7.2709 7.2777 7.2777
7.3049 7.3049 7.9242 7.9242 7.9722 7.9722 7.9734 7.9734
8.7164 8.7164 8.8603 8.8603 9.0815 9.0815 9.2438 9.2438
9.8358 9.8358 9.8392 9.8392 10.6109 10.6109 11.1129 11.1129
11.2778 11.2838 11.2892 11.2899
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.6141 0.6141 0.5890 0.5890
0.1951 0.1951 0.0372 0.0372 0.0029 0.0029 0.0007 0.0007
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-1.0119 ( 33512 PWs) bands (ev):
-86.8037 -86.8037 -86.8037 -86.8037 -86.8035 -86.8035 -86.8035 -86.8035
-52.7764 -52.7764 -52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8507 -46.8507 -46.8507 -46.8507 -46.8506 -46.8506 -46.8506 -46.8506
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3564 -19.3564 -19.3564 -19.3564 -19.3540 -19.3540 -19.3540 -19.3540
-19.2001 -19.2001 -19.2001 -19.2001 -19.1961 -19.1961 -19.1961 -19.1961
-19.1446 -19.1446 -19.1446 -19.1446 -19.1391 -19.1391 -19.1391 -19.1391
-18.9620 -18.9620 -18.9620 -18.9620 -18.9570 -18.9570 -18.9570 -18.9570
-18.9306 -18.9306 -18.9306 -18.9306 -18.9218 -18.9218 -18.9218 -18.9218
-18.7830 -18.7830 -18.7830 -18.7830 -18.7827 -18.7827 -18.7827 -18.7827
-18.7631 -18.7631 -18.7631 -18.7631 -18.7602 -18.7602 -18.7602 -18.7602
-18.7180 -18.7180 -18.7180 -18.7180 -18.7149 -18.7149 -18.7149 -18.7149
-18.6921 -18.6921 -18.6921 -18.6921 -18.6911 -18.6911 -18.6911 -18.6911
-13.3273 -13.3273 -13.3273 -13.3273 -13.2545 -13.2545 -13.2545 -13.2545
-12.9047 -12.9047 -12.9047 -12.9047 -12.8891 -12.8891 -12.8891 -12.8891
-0.6468 -0.6468 -0.6468 -0.6468 -0.4719 -0.4719 -0.4719 -0.4719
0.2535 0.2535 0.2535 0.2535 0.3889 0.3889 0.3889 0.3889
0.4507 0.4507 0.4507 0.4507 0.7435 0.7435 0.7435 0.7435
0.8838 0.8838 0.8838 0.8838 1.0856 1.0856 1.0856 1.0856
1.2547 1.2547 1.2547 1.2547 1.3180 1.3180 1.3180 1.3180
1.4942 1.4942 1.4942 1.4942 1.5877 1.5877 1.5877 1.5877
3.6319 3.6319 3.6319 3.6319 3.9137 3.9137 3.9137 3.9137
4.2295 4.2295 4.2295 4.2295 4.2745 4.2745 4.2745 4.2745
4.4677 4.4677 4.4677 4.4677 4.4811 4.4811 4.4811 4.4811
4.6697 4.6697 4.6697 4.6697 4.8036 4.8036 4.8036 4.8036
4.8387 4.8387 4.8387 4.8387 4.8992 4.8992 4.8992 4.8992
6.1487 6.1487 6.1487 6.1487 6.9998 6.9998 6.9998 6.9998
7.3828 7.3828 7.3828 7.3828 7.9530 7.9530 7.9530 7.9530
8.7272 8.7272 8.7272 8.7272 9.4123 9.4123 9.4123 9.4123
10.0620 10.0620 10.0620 10.0620 10.2299 10.2299 10.2299 10.2299
10.7379 10.7379 10.7379 10.7379
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.6506 0.6506 0.6506 0.6506
0.1237 0.1237 0.1237 0.1237 0.0016 0.0016 0.0016 0.0016
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3333-0.0000 ( 33502 PWs) bands (ev):
-86.8038 -86.8038 -86.8038 -86.8038 -86.8033 -86.8033 -86.8033 -86.8033
-52.7764 -52.7764 -52.7764 -52.7764 -52.7762 -52.7762 -52.7762 -52.7762
-50.9328 -50.9328 -50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8575 -46.8575 -46.8575 -46.8575 -46.8447 -46.8447 -46.8447 -46.8447
-46.8446 -46.8446 -46.8446 -46.8446 -46.8439 -46.8439 -46.8439 -46.8439
-19.3554 -19.3554 -19.3549 -19.3549 -19.3530 -19.3530 -19.3527 -19.3527
-19.1993 -19.1993 -19.1986 -19.1986 -19.1954 -19.1954 -19.1949 -19.1949
-19.1381 -19.1381 -19.1378 -19.1378 -19.1360 -19.1360 -19.1333 -19.1333
-18.9558 -18.9558 -18.9552 -18.9552 -18.9383 -18.9383 -18.9360 -18.9360
-18.9341 -18.9341 -18.9338 -18.9338 -18.8913 -18.8913 -18.8888 -18.8888
-18.7779 -18.7779 -18.7771 -18.7771 -18.7683 -18.7683 -18.7679 -18.7679
-18.7616 -18.7616 -18.7611 -18.7611 -18.7549 -18.7549 -18.7544 -18.7544
-18.7301 -18.7301 -18.7284 -18.7284 -18.7172 -18.7172 -18.7167 -18.7167
-18.7005 -18.7005 -18.7002 -18.7002 -18.6741 -18.6741 -18.6737 -18.6737
-13.4467 -13.4467 -13.3720 -13.3720 -13.3135 -13.3135 -13.3057 -13.3057
-13.0203 -13.0203 -12.9854 -12.9854 -12.9371 -12.9371 -12.8875 -12.8875
-0.7052 -0.7052 -0.5650 -0.5650 -0.5172 -0.5172 -0.4847 -0.4847
0.4304 0.4304 0.4606 0.4606 0.5415 0.5415 0.6101 0.6101
0.6343 0.6343 0.6498 0.6498 0.7590 0.7590 0.8458 0.8458
0.8927 0.8927 0.9350 0.9350 1.1007 1.1007 1.2474 1.2474
1.3399 1.3399 1.3554 1.3554 1.3818 1.3818 1.4126 1.4126
1.4870 1.4870 1.5629 1.5629 1.5820 1.5820 1.6900 1.6900
2.8083 2.8083 2.9916 2.9916 3.2862 3.2862 3.3003 3.3003
4.2075 4.2075 4.2184 4.2184 4.2779 4.2779 4.2805 4.2805
4.4143 4.4143 4.4208 4.4208 4.4354 4.4354 4.4411 4.4411
4.7380 4.7380 4.7457 4.7457 4.7764 4.7764 4.8058 4.8058
4.8330 4.8330 4.8504 4.8504 4.8989 4.8989 4.9278 4.9278
6.0315 6.0315 6.3576 6.3576 6.7341 6.7341 6.9471 6.9471
8.0877 8.0877 8.1853 8.1853 8.6075 8.6075 8.8235 8.8235
9.1725 9.1725 9.7404 9.7404 10.0262 10.0262 10.2282 10.2282
10.2342 10.2342 10.4849 10.4849 10.7896 10.7896 10.8342 10.8342
11.1057 11.1057 11.3580 11.3580
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9957 0.9957 0.9924 0.9924 0.9319 0.9319 0.6129 0.6129
0.1763 0.1763 0.0560 0.0560 0.0017 0.0017 0.0002 0.0002
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3333 0.3373 ( 33494 PWs) bands (ev):
-86.8038 -86.8038 -86.8035 -86.8035 -86.8034 -86.8034 -86.8034 -86.8034
-52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763 -52.7762 -52.7762
-50.9328 -50.9328 -50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8566 -46.8566 -46.8566 -46.8566 -46.8448 -46.8448 -46.8448 -46.8448
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3557 -19.3557 -19.3552 -19.3552 -19.3534 -19.3534 -19.3529 -19.3529
-19.1995 -19.1995 -19.1989 -19.1989 -19.1958 -19.1958 -19.1950 -19.1950
-19.1397 -19.1397 -19.1390 -19.1390 -19.1374 -19.1374 -19.1344 -19.1344
-18.9571 -18.9571 -18.9564 -18.9564 -18.9459 -18.9459 -18.9428 -18.9428
-18.9325 -18.9325 -18.9316 -18.9316 -18.8987 -18.8987 -18.8955 -18.8955
-18.7832 -18.7832 -18.7824 -18.7824 -18.7744 -18.7744 -18.7738 -18.7738
-18.7557 -18.7557 -18.7540 -18.7540 -18.7512 -18.7512 -18.7508 -18.7508
-18.7395 -18.7395 -18.7390 -18.7390 -18.7050 -18.7050 -18.7046 -18.7046
-18.7019 -18.7019 -18.7017 -18.7017 -18.6799 -18.6799 -18.6793 -18.6793
-13.4210 -13.4210 -13.3530 -13.3530 -13.2997 -13.2997 -13.2959 -13.2959
-12.9976 -12.9976 -12.9680 -12.9680 -12.9238 -12.9238 -12.8800 -12.8800
-0.6940 -0.6940 -0.5602 -0.5602 -0.5246 -0.5246 -0.4878 -0.4878
0.4055 0.4055 0.4215 0.4215 0.5290 0.5290 0.5425 0.5425
0.6002 0.6002 0.6203 0.6203 0.6907 0.6907 0.7919 0.7919
0.9431 0.9431 0.9691 0.9691 0.9793 0.9793 1.2134 1.2134
1.2817 1.2817 1.3461 1.3461 1.3757 1.3757 1.4294 1.4294
1.4800 1.4800 1.5255 1.5255 1.5954 1.5954 1.6352 1.6352
3.0005 3.0005 3.1442 3.1442 3.4431 3.4431 3.4551 3.4551
4.2250 4.2250 4.2365 4.2365 4.2562 4.2562 4.2896 4.2896
4.3883 4.3883 4.4116 4.4116 4.4239 4.4239 4.4274 4.4274
4.7162 4.7162 4.7427 4.7427 4.7848 4.7848 4.8052 4.8052
4.8241 4.8241 4.8556 4.8556 4.8875 4.8875 4.9115 4.9115
6.1515 6.1515 6.3944 6.3944 6.8970 6.8970 7.0374 7.0374
7.9352 7.9352 8.0232 8.0232 8.6140 8.6140 8.6372 8.6372
8.9769 8.9769 9.2829 9.2829 9.3066 9.3066 9.6638 9.6638
9.8992 9.8992 10.3452 10.3452 10.6684 10.6684 10.7460 10.7460
11.3215 11.3215 11.5087 11.5087
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9991 0.9991 0.9939 0.9939 0.8812 0.8812 0.6227 0.6227
0.2914 0.2914 0.0390 0.0390 0.0039 0.0039 0.0007 0.0007
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3333 0.6746 ( 33482 PWs) bands (ev):
-86.8037 -86.8037 -86.8036 -86.8036 -86.8034 -86.8034 -86.8033 -86.8033
-52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8541 -46.8541 -46.8541 -46.8541 -46.8473 -46.8473 -46.8472 -46.8472
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3563 -19.3563 -19.3556 -19.3556 -19.3542 -19.3542 -19.3533 -19.3533
-19.1999 -19.1999 -19.1995 -19.1995 -19.1965 -19.1965 -19.1953 -19.1953
-19.1426 -19.1426 -19.1417 -19.1417 -19.1401 -19.1401 -19.1372 -19.1372
-18.9600 -18.9600 -18.9590 -18.9590 -18.9557 -18.9557 -18.9522 -18.9522
-18.9337 -18.9337 -18.9291 -18.9291 -18.9153 -18.9153 -18.9102 -18.9102
-18.7848 -18.7848 -18.7842 -18.7842 -18.7806 -18.7806 -18.7801 -18.7801
-18.7633 -18.7633 -18.7607 -18.7607 -18.7535 -18.7535 -18.7530 -18.7530
-18.7300 -18.7300 -18.7290 -18.7290 -18.7070 -18.7070 -18.7060 -18.7060
-18.6953 -18.6953 -18.6948 -18.6948 -18.6892 -18.6892 -18.6880 -18.6880
-13.3637 -13.3637 -13.3181 -13.3181 -13.2776 -13.2776 -13.2735 -13.2735
-12.9481 -12.9481 -12.9325 -12.9325 -12.8970 -12.8970 -12.8700 -12.8700
-0.6610 -0.6610 -0.5582 -0.5582 -0.5438 -0.5438 -0.5013 -0.5013
0.3303 0.3303 0.3485 0.3485 0.4217 0.4217 0.4522 0.4522
0.5238 0.5238 0.5539 0.5539 0.6866 0.6866 0.7536 0.7536
0.7747 0.7747 0.8636 0.8636 1.0832 1.0832 1.1608 1.1608
1.2224 1.2224 1.3137 1.3137 1.3674 1.3674 1.3743 1.3743
1.4541 1.4541 1.5312 1.5312 1.5730 1.5730 1.6161 1.6161
3.3836 3.3836 3.4739 3.4739 3.7629 3.7629 3.7729 3.7729
4.2177 4.2177 4.2511 4.2511 4.2742 4.2742 4.2888 4.2888
4.4024 4.4024 4.4073 4.4073 4.4272 4.4272 4.4495 4.4495
4.6884 4.6884 4.7194 4.7194 4.7822 4.7822 4.7915 4.7915
4.8229 4.8229 4.8505 4.8505 4.8769 4.8769 4.8976 4.8976
6.3448 6.3448 6.3561 6.3561 7.1437 7.1437 7.2240 7.2240
7.2587 7.2587 7.3771 7.3771 8.1608 8.1608 8.3183 8.3183
8.5970 8.5970 8.8122 8.8122 9.2992 9.2992 9.3382 9.3382
9.7918 9.7918 10.1698 10.1698 10.5953 10.5953 10.9343 10.9343
11.0165 11.0165 11.2118 11.2118
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.8996 0.8996 0.8186 0.8186
0.3094 0.3094 0.0557 0.0557 0.0084 0.0084 0.0019 0.0019
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3333-1.0119 ( 33416 PWs) bands (ev):
-86.8034 -86.8034 -86.8034 -86.8034 -86.8033 -86.8033 -86.8033 -86.8033
-52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7762 -52.7762
-50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9326 -50.9326
-50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8507 -46.8507 -46.8507 -46.8507 -46.8506 -46.8506 -46.8506 -46.8506
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3566 -19.3566 -19.3559 -19.3559 -19.3545 -19.3545 -19.3535 -19.3535
-19.2000 -19.2000 -19.1998 -19.1998 -19.1969 -19.1969 -19.1954 -19.1954
-19.1438 -19.1438 -19.1434 -19.1434 -19.1410 -19.1410 -19.1391 -19.1391
-18.9620 -18.9620 -18.9601 -18.9601 -18.9596 -18.9596 -18.9568 -18.9568
-18.9302 -18.9302 -18.9283 -18.9283 -18.9238 -18.9238 -18.9222 -18.9222
-18.7832 -18.7832 -18.7831 -18.7831 -18.7827 -18.7827 -18.7825 -18.7825
-18.7627 -18.7627 -18.7625 -18.7625 -18.7607 -18.7607 -18.7605 -18.7605
-18.7176 -18.7176 -18.7168 -18.7168 -18.7159 -18.7159 -18.7152 -18.7152
-18.6920 -18.6920 -18.6918 -18.6918 -18.6913 -18.6913 -18.6912 -18.6912
-13.3181 -13.3181 -13.3179 -13.3179 -13.2644 -13.2644 -13.2642 -13.2642
-12.9167 -12.9167 -12.9165 -12.9165 -12.8767 -12.8767 -12.8765 -12.8765
-0.6103 -0.6103 -0.6095 -0.6095 -0.5247 -0.5247 -0.5235 -0.5235
0.2918 0.2918 0.2973 0.2973 0.3875 0.3875 0.3939 0.3939
0.5000 0.5000 0.5015 0.5015 0.7151 0.7151 0.7285 0.7285
0.7445 0.7445 0.7544 0.7544 1.1260 1.1260 1.1387 1.1387
1.2450 1.2450 1.2540 1.2540 1.3725 1.3725 1.3730 1.3730
1.4726 1.4726 1.4729 1.4729 1.5909 1.5909 1.6013 1.6013
3.6162 3.6162 3.6264 3.6264 3.9141 3.9141 3.9263 3.9263
4.2191 4.2191 4.2370 4.2370 4.2823 4.2823 4.2898 4.2898
4.4659 4.4659 4.4736 4.4736 4.4785 4.4785 4.4873 4.4873
4.6784 4.6784 4.7035 4.7035 4.7788 4.7788 4.7835 4.7835
4.8257 4.8257 4.8408 4.8408 4.8762 4.8762 4.8894 4.8894
6.2230 6.2230 6.2232 6.2232 6.8922 6.8922 6.8936 6.8936
7.5113 7.5113 7.5143 7.5143 7.8920 7.8920 7.9028 7.9028
8.5025 8.5025 8.5071 8.5071 9.3702 9.3702 9.3707 9.3707
10.3299 10.3299 10.3310 10.3310 10.5442 10.5442 10.5481 10.5481
10.8761 10.8761 10.8773 10.8773
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9200 0.9200 0.8904 0.8904
0.2681 0.2681 0.1075 0.1075 0.0088 0.0088 0.0034 0.0034
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.3333-0.0000 ( 33514 PWs) bands (ev):
-86.8037 -86.8037 -86.8036 -86.8036 -86.8036 -86.8036 -86.8036 -86.8036
-52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9328 -50.9328 -50.9328 -50.9328 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8575 -46.8575 -46.8575 -46.8575 -46.8447 -46.8447 -46.8447 -46.8447
-46.8446 -46.8446 -46.8446 -46.8446 -46.8439 -46.8439 -46.8439 -46.8439
-19.3553 -19.3553 -19.3551 -19.3551 -19.3528 -19.3528 -19.3527 -19.3527
-19.1991 -19.1991 -19.1988 -19.1988 -19.1952 -19.1952 -19.1950 -19.1950
-19.1376 -19.1376 -19.1370 -19.1370 -19.1362 -19.1362 -19.1343 -19.1343
-18.9557 -18.9557 -18.9553 -18.9553 -18.9375 -18.9375 -18.9363 -18.9363
-18.9342 -18.9342 -18.9341 -18.9341 -18.8908 -18.8908 -18.8895 -18.8895
-18.7777 -18.7777 -18.7773 -18.7773 -18.7682 -18.7682 -18.7680 -18.7680
-18.7615 -18.7615 -18.7613 -18.7613 -18.7548 -18.7548 -18.7546 -18.7546
-18.7297 -18.7297 -18.7288 -18.7288 -18.7171 -18.7171 -18.7168 -18.7168
-18.7005 -18.7005 -18.7003 -18.7003 -18.6739 -18.6739 -18.6738 -18.6738
-13.4193 -13.4193 -13.3562 -13.3562 -13.3554 -13.3554 -13.3212 -13.3212
-13.0015 -13.0015 -12.9784 -12.9784 -12.9334 -12.9334 -12.9027 -12.9027
-0.6810 -0.6810 -0.6135 -0.6135 -0.5039 -0.5039 -0.4826 -0.4826
0.4541 0.4541 0.5003 0.5003 0.5772 0.5772 0.5988 0.5988
0.6512 0.6512 0.6668 0.6668 0.7261 0.7261 0.7905 0.7905
0.8836 0.8836 0.9472 0.9472 1.0019 1.0019 1.1955 1.1955
1.3398 1.3398 1.3814 1.3814 1.4134 1.4134 1.4753 1.4753
1.5113 1.5113 1.5616 1.5616 1.6078 1.6078 1.6322 1.6322
2.8752 2.8752 2.9727 2.9727 3.2567 3.2567 3.2914 3.2914
4.2089 4.2089 4.2164 4.2164 4.2739 4.2739 4.2805 4.2805
4.4164 4.4164 4.4234 4.4234 4.4289 4.4289 4.4370 4.4370
4.7474 4.7474 4.7597 4.7597 4.7853 4.7853 4.8090 4.8090
4.8500 4.8500 4.8621 4.8621 4.8843 4.8843 4.9102 4.9102
6.1288 6.1288 6.3263 6.3263 6.6486 6.6486 6.7929 6.7929
8.1596 8.1596 8.3439 8.3439 8.3510 8.3510 8.7828 8.7828
9.4613 9.4613 9.8007 9.8007 10.2984 10.2984 10.3427 10.3427
10.4310 10.4310 10.5032 10.5032 10.7060 10.7060 10.7729 10.7729
10.7841 10.7841 10.8307 10.8307
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9914 0.9914 0.9791 0.9791 0.8770 0.8770 0.5551 0.5551
0.0577 0.0577 0.0246 0.0246 0.0049 0.0049 0.0007 0.0007
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.3333 0.3373 ( 33496 PWs) bands (ev):
-86.8038 -86.8038 -86.8035 -86.8035 -86.8035 -86.8035 -86.8035 -86.8035
-52.7764 -52.7764 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696
-47.2781 -47.2781 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8566 -46.8566 -46.8566 -46.8566 -46.8448 -46.8448 -46.8448 -46.8448
-46.8447 -46.8447 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3557 -19.3557 -19.3553 -19.3553 -19.3533 -19.3533 -19.3529 -19.3529
-19.1993 -19.1993 -19.1990 -19.1990 -19.1956 -19.1956 -19.1951 -19.1951
-19.1390 -19.1390 -19.1385 -19.1385 -19.1374 -19.1374 -19.1355 -19.1355
-18.9570 -18.9570 -18.9566 -18.9566 -18.9450 -18.9450 -18.9434 -18.9434
-18.9324 -18.9324 -18.9319 -18.9319 -18.8981 -18.8981 -18.8963 -18.8963
-18.7830 -18.7830 -18.7826 -18.7826 -18.7743 -18.7743 -18.7739 -18.7739
-18.7554 -18.7554 -18.7544 -18.7544 -18.7511 -18.7511 -18.7509 -18.7509
-18.7394 -18.7394 -18.7391 -18.7391 -18.7050 -18.7050 -18.7048 -18.7048
-18.7019 -18.7019 -18.7017 -18.7017 -18.6798 -18.6798 -18.6794 -18.6794
-13.3957 -13.3957 -13.3410 -13.3410 -13.3354 -13.3354 -13.3079 -13.3079
-12.9841 -12.9841 -12.9655 -12.9655 -12.9175 -12.9175 -12.8919 -12.8919
-0.6734 -0.6734 -0.6109 -0.6109 -0.5069 -0.5069 -0.4820 -0.4820
0.4070 0.4070 0.4745 0.4745 0.5375 0.5375 0.5573 0.5573
0.6095 0.6095 0.6130 0.6130 0.6927 0.6927 0.7922 0.7922
0.8618 0.8618 0.9619 0.9619 0.9811 0.9811 1.1017 1.1017
1.3065 1.3065 1.3833 1.3833 1.4057 1.4057 1.4538 1.4538
1.4640 1.4640 1.5625 1.5625 1.5907 1.5907 1.6214 1.6214
3.0486 3.0486 3.1310 3.1310 3.4134 3.4134 3.4497 3.4497
4.2266 4.2266 4.2316 4.2316 4.2660 4.2660 4.2862 4.2862
4.3931 4.3931 4.4068 4.4068 4.4222 4.4222 4.4242 4.4242
4.7379 4.7379 4.7546 4.7546 4.7756 4.7756 4.8014 4.8014
4.8354 4.8354 4.8539 4.8539 4.8858 4.8858 4.9031 4.9031
6.2431 6.2431 6.3940 6.3940 6.7995 6.7995 6.9343 6.9343
7.9399 7.9399 8.0815 8.0815 8.2978 8.2978 8.7134 8.7134
9.0884 9.0884 9.3026 9.3026 9.3602 9.3602 9.7443 9.7443
10.2164 10.2164 10.4198 10.4198 10.6131 10.6131 10.9043 10.9043
11.3249 11.3249 11.4274 11.4274
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9957 0.9957 0.9856 0.9856 0.9357 0.9357 0.6854 0.6854
0.1525 0.1525 0.0440 0.0440 0.0044 0.0044 0.0012 0.0012
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.3333 0.6746 ( 33473 PWs) bands (ev):
-86.8036 -86.8036 -86.8036 -86.8036 -86.8035 -86.8035 -86.8033 -86.8033
-52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8541 -46.8541 -46.8541 -46.8541 -46.8473 -46.8473 -46.8472 -46.8472
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3563 -19.3563 -19.3558 -19.3558 -19.3540 -19.3540 -19.3533 -19.3533
-19.1998 -19.1998 -19.1995 -19.1995 -19.1963 -19.1963 -19.1954 -19.1954
-19.1420 -19.1420 -19.1412 -19.1412 -19.1402 -19.1402 -19.1381 -19.1381
-18.9601 -18.9601 -18.9596 -18.9596 -18.9545 -18.9545 -18.9526 -18.9526
-18.9331 -18.9331 -18.9302 -18.9302 -18.9142 -18.9142 -18.9112 -18.9112
-18.7847 -18.7847 -18.7843 -18.7843 -18.7806 -18.7806 -18.7802 -18.7802
-18.7628 -18.7628 -18.7612 -18.7612 -18.7533 -18.7533 -18.7530 -18.7530
-18.7298 -18.7298 -18.7292 -18.7292 -18.7068 -18.7068 -18.7063 -18.7063
-18.6952 -18.6952 -18.6950 -18.6950 -18.6888 -18.6888 -18.6882 -18.6882
-13.3450 -13.3450 -13.3128 -13.3128 -13.2951 -13.2951 -13.2827 -13.2827
-12.9484 -12.9484 -12.9398 -12.9398 -12.8850 -12.8850 -12.8717 -12.8717
-0.6562 -0.6562 -0.6078 -0.6078 -0.5195 -0.5195 -0.4815 -0.4815
0.3131 0.3131 0.4088 0.4088 0.4326 0.4326 0.4631 0.4631
0.5282 0.5282 0.5299 0.5299 0.6920 0.6920 0.7123 0.7123
0.8040 0.8040 0.9057 0.9057 0.9837 0.9837 1.0281 1.0281
1.2453 1.2453 1.3630 1.3630 1.4120 1.4120 1.4410 1.4410
1.4477 1.4477 1.5454 1.5454 1.5671 1.5671 1.5807 1.5807
3.4118 3.4118 3.4692 3.4692 3.7427 3.7427 3.7703 3.7703
4.2222 4.2222 4.2453 4.2453 4.2807 4.2807 4.2885 4.2885
4.4032 4.4032 4.4073 4.4073 4.4288 4.4288 4.4450 4.4450
4.7062 4.7062 4.7395 4.7395 4.7591 4.7591 4.7833 4.7833
4.8059 4.8059 4.8444 4.8444 4.8815 4.8815 4.9054 4.9054
6.3770 6.3770 6.4121 6.4121 7.0975 7.0975 7.1076 7.1076
7.3030 7.3030 7.5533 7.5533 7.9237 7.9237 8.2618 8.2618
8.4477 8.4477 8.6468 8.6468 9.4703 9.4703 9.6532 9.6532
10.0221 10.0221 10.2156 10.2156 10.5387 10.5387 11.0232 11.0232
11.0993 11.0993 11.2369 11.2369
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.9800 0.9800 0.8920 0.8920
0.6102 0.6102 0.0846 0.0846 0.0060 0.0060 0.0010 0.0010
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.3333-1.0119 ( 33448 PWs) bands (ev):
-86.8035 -86.8035 -86.8035 -86.8035 -86.8033 -86.8033 -86.8033 -86.8033
-52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763 -52.7763
-50.9328 -50.9328 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327 -50.9327
-50.2697 -50.2697 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696 -50.2696
-47.2780 -47.2780 -47.2780 -47.2780 -47.2778 -47.2778 -47.2778 -47.2778
-46.8507 -46.8507 -46.8506 -46.8506 -46.8506 -46.8506 -46.8506 -46.8506
-46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446 -46.8446
-19.3566 -19.3566 -19.3560 -19.3560 -19.3543 -19.3543 -19.3536 -19.3536
-19.1999 -19.1999 -19.1998 -19.1998 -19.1966 -19.1966 -19.1956 -19.1956
-19.1437 -19.1437 -19.1422 -19.1422 -19.1418 -19.1418 -19.1396 -19.1396
-18.9624 -18.9624 -18.9613 -18.9613 -18.9582 -18.9582 -18.9563 -18.9563
-18.9307 -18.9307 -18.9266 -18.9266 -18.9256 -18.9256 -18.9220 -18.9220
-18.7837 -18.7837 -18.7836 -18.7836 -18.7823 -18.7823 -18.7822 -18.7822
-18.7630 -18.7630 -18.7618 -18.7618 -18.7614 -18.7614 -18.7601 -18.7601
-18.7175 -18.7175 -18.7167 -18.7167 -18.7161 -18.7161 -18.7153 -18.7153
-18.6923 -18.6923 -18.6919 -18.6919 -18.6913 -18.6913 -18.6909 -18.6909
-13.3105 -13.3105 -13.3071 -13.3071 -13.2750 -13.2750 -13.2708 -13.2708
-12.9299 -12.9299 -12.9269 -12.9269 -12.8666 -12.8666 -12.8643 -12.8643
-0.6454 -0.6454 -0.6074 -0.6074 -0.5306 -0.5306 -0.4816 -0.4816
0.2661 0.2661 0.3436 0.3436 0.4349 0.4349 0.4370 0.4370
0.4630 0.4630 0.4652 0.4652 0.6369 0.6369 0.7046 0.7046
0.8096 0.8096 0.8330 0.8330 0.9723 0.9723 1.0371 1.0371
1.2471 1.2471 1.3936 1.3936 1.4101 1.4101 1.4163 1.4163
1.4403 1.4403 1.5294 1.5294 1.5417 1.5417 1.5736 1.5736
3.6219 3.6219 3.6397 3.6397 3.9156 3.9156 3.9252 3.9252
4.2145 4.2145 4.2338 4.2338 4.2804 4.2804 4.2911 4.2911
4.4677 4.4677 4.4727 4.4727 4.4791 4.4791 4.4834 4.4834
4.6926 4.6926 4.7284 4.7284 4.7449 4.7449 4.7708 4.7708
4.7961 4.7961 4.8359 4.8359 4.8804 4.8804 4.9064 4.9064
6.2265 6.2265 6.2320 6.2320 6.8803 6.8803 6.9746 6.9746
7.5796 7.5796 7.6816 7.6816 7.7262 7.7262 7.9017 7.9017
8.1769 8.1769 8.3150 8.3150 9.6681 9.6681 9.8483 9.8483
9.8747 9.8747 10.0758 10.0758 10.5381 10.5381 10.7240 10.7240
10.8831 10.8831 11.1849 11.1849
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9979 0.9979 0.9928 0.9928 0.9539 0.9539
0.7634 0.7634 0.1475 0.1475 0.0065 0.0065 0.0010 0.0010
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 4.8120 ev
! total energy = -2551.78266066 Ry
Harris-Foulkes estimate = -2551.78266067 Ry
estimated scf accuracy < 9.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2141.74073045 Ry
hartree contribution = 1134.59063410 Ry
xc contribution = -353.29024061 Ry
ewald contribution = -1191.33902362 Ry
smearing contrib. (-TS) = -0.00330009 Ry
convergence has been achieved in 16 iterations
Writing output data file Na3CoO2.save
init_run : 17.90s CPU 12.12s WALL ( 1 calls)
electrons : 929.63s CPU 674.58s WALL ( 1 calls)
Called by init_run:
wfcinit : 16.32s CPU 11.08s WALL ( 1 calls)
potinit : 0.33s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 738.66s CPU 576.03s WALL ( 16 calls)
sum_band : 184.74s CPU 95.21s WALL ( 16 calls)
v_of_rho : 0.64s CPU 0.33s WALL ( 17 calls)
v_h : 0.05s CPU 0.02s WALL ( 17 calls)
v_xc : 0.59s CPU 0.31s WALL ( 17 calls)
newd : 4.58s CPU 2.45s WALL ( 17 calls)
mix_rho : 0.76s CPU 0.40s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 3.40s CPU 1.77s WALL ( 396 calls)
cegterg : 708.31s CPU 559.85s WALL ( 192 calls)
Called by sum_band:
sum_band:bec : 2.41s CPU 1.22s WALL ( 192 calls)
addusdens : 2.34s CPU 1.78s WALL ( 16 calls)
Called by *egterg:
h_psi : 449.26s CPU 303.58s WALL ( 865 calls)
s_psi : 30.40s CPU 30.34s WALL ( 865 calls)
g_psi : 1.30s CPU 1.34s WALL ( 661 calls)
cdiaghg : 106.07s CPU 107.65s WALL ( 853 calls)
cegterg:over : 42.12s CPU 42.08s WALL ( 661 calls)
cegterg:upda : 35.80s CPU 37.27s WALL ( 661 calls)
cegterg:last : 16.69s CPU 16.74s WALL ( 192 calls)
cdiaghg:chol : 7.23s CPU 7.37s WALL ( 853 calls)
cdiaghg:inve : 5.34s CPU 5.53s WALL ( 853 calls)
cdiaghg:para : 10.86s CPU 10.86s WALL ( 1706 calls)
Called by h_psi:
h_psi:vloc : 378.96s CPU 234.54s WALL ( 865 calls)
h_psi:vnl : 65.67s CPU 65.73s WALL ( 865 calls)
add_vuspsi : 32.17s CPU 32.23s WALL ( 865 calls)
General routines
calbec : 73.94s CPU 54.06s WALL ( 1057 calls)
fft : 1.43s CPU 0.75s WALL ( 511 calls)
ffts : 0.52s CPU 0.27s WALL ( 132 calls)
fftw : 481.16s CPU 280.37s WALL ( 600688 calls)
interpolate : 0.84s CPU 0.44s WALL ( 132 calls)
Parallel routines
fft_scatter : 132.62s CPU 98.38s WALL ( 601331 calls)
PWSCF : 16m 2.39s CPU 11m48.51s WALL
This run was terminated on: 0:42:52 4Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=