Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:57
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), running on 36 processors
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
file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) 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 150 46 16 3393 584 120
Max 151 47 17 3395 600 122
Sum 5401 1679 587 122193 21349 4337
bravais-lattice index = 14
lattice parameter (alat) = 13.3156 a.u.
unit-cell volume = 447.6298 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 20.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 639.0000 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)= 13.315594 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= -0.900076 celldm(5)= -0.900076 celldm(6)= 0.800153
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.800153 0.599796 0.000000 )
a(3) = ( -0.900076 -0.299898 0.316107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -1.334042 1.581744 )
b(2) = ( 0.000000 1.667234 1.581744 )
b(3) = ( 0.000000 0.000000 3.163488 )
PseudoPot. # 1 for Zr read from file:
/users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF
MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1225 points, 4 beta functions with:
l(1) = 1
l(2) = 1
l(3) = 2
l(4) = 2
PseudoPot. # 2 for Cd read from file:
/users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1d41bce1441572f114805845d9d822b0
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1239 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Zr 4.00 91.22400 Zr( 1.00)
Cd 12.00 112.41100 Cd( 1.00)
4 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 1 1 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 1 0 0 )
( 0 1 0 )
( -1 -1 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -4
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205
k( 2) = ( 0.0000000 0.0000000 0.2875898), wk = 0.0028409
k( 3) = ( 0.0000000 0.0000000 0.5751796), wk = 0.0028409
k( 4) = ( 0.0000000 0.0000000 0.8627694), wk = 0.0028409
k( 5) = ( 0.0000000 0.0000000 1.1503592), wk = 0.0028409
k( 6) = ( 0.0000000 0.0000000 1.4379489), wk = 0.0028409
k( 7) = ( 0.0000000 0.2084042 0.1977180), wk = 0.0028409
k( 8) = ( 0.0000000 0.2084042 0.4853078), wk = 0.0028409
k( 9) = ( 0.0000000 0.2084042 0.7728976), wk = 0.0028409
k( 10) = ( 0.0000000 0.2084042 1.0604873), wk = 0.0028409
k( 11) = ( 0.0000000 0.2084042 1.3480771), wk = 0.0028409
k( 12) = ( 0.0000000 0.2084042 1.6356669), wk = 0.0028409
k( 13) = ( 0.0000000 0.2084042 -1.2402310), wk = 0.0028409
k( 14) = ( 0.0000000 0.2084042 -0.9526412), wk = 0.0028409
k( 15) = ( 0.0000000 0.2084042 -0.6650514), wk = 0.0028409
k( 16) = ( 0.0000000 0.2084042 -0.3774616), wk = 0.0028409
k( 17) = ( 0.0000000 0.2084042 -0.0898718), wk = 0.0028409
k( 18) = ( 0.0000000 0.4168084 0.3954360), wk = 0.0028409
k( 19) = ( 0.0000000 0.4168084 0.6830257), wk = 0.0028409
k( 20) = ( 0.0000000 0.4168084 0.9706155), wk = 0.0028409
k( 21) = ( 0.0000000 0.4168084 1.2582053), wk = 0.0028409
k( 22) = ( 0.0000000 0.4168084 1.5457951), wk = 0.0028409
k( 23) = ( 0.0000000 0.4168084 1.8333849), wk = 0.0028409
k( 24) = ( 0.0000000 0.4168084 -1.0425130), wk = 0.0028409
k( 25) = ( 0.0000000 0.4168084 -0.7549232), wk = 0.0028409
k( 26) = ( 0.0000000 0.4168084 -0.4673334), wk = 0.0028409
k( 27) = ( 0.0000000 0.4168084 -0.1797436), wk = 0.0028409
k( 28) = ( 0.0000000 0.4168084 0.1078462), wk = 0.0028409
k( 29) = ( 0.0000000 0.6252126 0.5931539), wk = 0.0028409
k( 30) = ( 0.0000000 0.6252126 0.8807437), wk = 0.0028409
k( 31) = ( 0.0000000 0.6252126 1.1683335), wk = 0.0028409
k( 32) = ( 0.0000000 0.6252126 1.4559233), wk = 0.0028409
k( 33) = ( 0.0000000 0.6252126 1.7435131), wk = 0.0028409
k( 34) = ( 0.0000000 0.6252126 2.0311029), wk = 0.0028409
k( 35) = ( 0.0000000 0.6252126 -0.8447950), wk = 0.0028409
k( 36) = ( 0.0000000 0.6252126 -0.5572052), wk = 0.0028409
k( 37) = ( 0.0000000 0.6252126 -0.2696154), wk = 0.0028409
k( 38) = ( 0.0000000 0.6252126 0.0179744), wk = 0.0028409
k( 39) = ( 0.0000000 0.6252126 0.3055642), wk = 0.0028409
k( 40) = ( 0.0000000 -0.8336168 -0.7908719), wk = 0.0014205
k( 41) = ( 0.0000000 -0.8336168 -0.5032821), wk = 0.0028409
k( 42) = ( 0.0000000 -0.8336168 -0.2156923), wk = 0.0028409
k( 43) = ( 0.0000000 -0.8336168 0.0718974), wk = 0.0028409
k( 44) = ( 0.0000000 -0.8336168 0.3594872), wk = 0.0028409
k( 45) = ( 0.0000000 -0.8336168 0.6470770), wk = 0.0028409
k( 46) = ( 0.1250000 -0.1667552 0.1977180), wk = 0.0028409
k( 47) = ( 0.1250000 -0.1667552 0.4853078), wk = 0.0028409
k( 48) = ( 0.1250000 -0.1667552 0.7728976), wk = 0.0028409
k( 49) = ( 0.1250000 -0.1667552 1.0604873), wk = 0.0028409
k( 50) = ( 0.1250000 -0.1667552 1.3480771), wk = 0.0028409
k( 51) = ( 0.1250000 -0.1667552 1.6356669), wk = 0.0028409
k( 52) = ( 0.1250000 -0.1667552 -1.2402310), wk = 0.0028409
k( 53) = ( 0.1250000 -0.1667552 -0.9526412), wk = 0.0028409
k( 54) = ( 0.1250000 -0.1667552 -0.6650514), wk = 0.0028409
k( 55) = ( 0.1250000 -0.1667552 -0.3774616), wk = 0.0028409
k( 56) = ( 0.1250000 -0.1667552 -0.0898718), wk = 0.0028409
k( 57) = ( 0.1250000 0.0416490 0.3954360), wk = 0.0028409
k( 58) = ( 0.1250000 0.0416490 0.6830257), wk = 0.0028409
k( 59) = ( 0.1250000 0.0416490 0.9706155), wk = 0.0028409
k( 60) = ( 0.1250000 0.0416490 1.2582053), wk = 0.0028409
k( 61) = ( 0.1250000 0.0416490 1.5457951), wk = 0.0028409
k( 62) = ( 0.1250000 0.0416490 1.8333849), wk = 0.0028409
k( 63) = ( 0.1250000 0.0416490 -1.0425130), wk = 0.0028409
k( 64) = ( 0.1250000 0.0416490 -0.7549232), wk = 0.0028409
k( 65) = ( 0.1250000 0.0416490 -0.4673334), wk = 0.0028409
k( 66) = ( 0.1250000 0.0416490 -0.1797436), wk = 0.0028409
k( 67) = ( 0.1250000 0.0416490 0.1078462), wk = 0.0028409
k( 68) = ( 0.1250000 0.2500532 0.5931539), wk = 0.0028409
k( 69) = ( 0.1250000 0.2500532 0.8807437), wk = 0.0028409
k( 70) = ( 0.1250000 0.2500532 1.1683335), wk = 0.0028409
k( 71) = ( 0.1250000 0.2500532 1.4559233), wk = 0.0028409
k( 72) = ( 0.1250000 0.2500532 1.7435131), wk = 0.0028409
k( 73) = ( 0.1250000 0.2500532 2.0311029), wk = 0.0028409
k( 74) = ( 0.1250000 0.2500532 -0.8447950), wk = 0.0028409
k( 75) = ( 0.1250000 0.2500532 -0.5572052), wk = 0.0028409
k( 76) = ( 0.1250000 0.2500532 -0.2696154), wk = 0.0028409
k( 77) = ( 0.1250000 0.2500532 0.0179744), wk = 0.0028409
k( 78) = ( 0.1250000 0.2500532 0.3055642), wk = 0.0028409
k( 79) = ( 0.1250000 0.4584574 0.7908719), wk = 0.0028409
k( 80) = ( 0.1250000 0.4584574 1.0784617), wk = 0.0028409
k( 81) = ( 0.1250000 0.4584574 1.3660515), wk = 0.0028409
k( 82) = ( 0.1250000 0.4584574 1.6536413), wk = 0.0028409
k( 83) = ( 0.1250000 0.4584574 1.9412311), wk = 0.0028409
k( 84) = ( 0.1250000 0.4584574 2.2288209), wk = 0.0028409
k( 85) = ( 0.1250000 0.4584574 -0.6470770), wk = 0.0028409
k( 86) = ( 0.1250000 0.4584574 -0.3594872), wk = 0.0028409
k( 87) = ( 0.1250000 0.4584574 -0.0718974), wk = 0.0028409
k( 88) = ( 0.1250000 0.4584574 0.2156923), wk = 0.0028409
k( 89) = ( 0.1250000 0.4584574 0.5032821), wk = 0.0028409
k( 90) = ( 0.1250000 -1.0003720 -0.5931539), wk = 0.0028409
k( 91) = ( 0.1250000 -1.0003720 -0.3055642), wk = 0.0028409
k( 92) = ( 0.1250000 -1.0003720 -0.0179744), wk = 0.0028409
k( 93) = ( 0.1250000 -1.0003720 0.2696154), wk = 0.0028409
k( 94) = ( 0.1250000 -1.0003720 0.5572052), wk = 0.0028409
k( 95) = ( 0.1250000 -1.0003720 0.8447950), wk = 0.0028409
k( 96) = ( 0.1250000 -1.0003720 -2.0311029), wk = 0.0028409
k( 97) = ( 0.1250000 -1.0003720 -1.7435131), wk = 0.0028409
k( 98) = ( 0.1250000 -1.0003720 -1.4559233), wk = 0.0028409
k( 99) = ( 0.1250000 -1.0003720 -1.1683335), wk = 0.0028409
k( 100) = ( 0.1250000 -1.0003720 -0.8807437), wk = 0.0028409
k( 101) = ( 0.1250000 -0.7919678 -0.3954360), wk = 0.0028409
k( 102) = ( 0.1250000 -0.7919678 -0.1078462), wk = 0.0028409
k( 103) = ( 0.1250000 -0.7919678 0.1797436), wk = 0.0028409
k( 104) = ( 0.1250000 -0.7919678 0.4673334), wk = 0.0028409
k( 105) = ( 0.1250000 -0.7919678 0.7549232), wk = 0.0028409
k( 106) = ( 0.1250000 -0.7919678 1.0425130), wk = 0.0028409
k( 107) = ( 0.1250000 -0.7919678 -1.8333849), wk = 0.0028409
k( 108) = ( 0.1250000 -0.7919678 -1.5457951), wk = 0.0028409
k( 109) = ( 0.1250000 -0.7919678 -1.2582053), wk = 0.0028409
k( 110) = ( 0.1250000 -0.7919678 -0.9706155), wk = 0.0028409
k( 111) = ( 0.1250000 -0.7919678 -0.6830257), wk = 0.0028409
k( 112) = ( 0.1250000 -0.5835636 -0.1977180), wk = 0.0028409
k( 113) = ( 0.1250000 -0.5835636 0.0898718), wk = 0.0028409
k( 114) = ( 0.1250000 -0.5835636 0.3774616), wk = 0.0028409
k( 115) = ( 0.1250000 -0.5835636 0.6650514), wk = 0.0028409
k( 116) = ( 0.1250000 -0.5835636 0.9526412), wk = 0.0028409
k( 117) = ( 0.1250000 -0.5835636 1.2402310), wk = 0.0028409
k( 118) = ( 0.1250000 -0.5835636 -1.6356669), wk = 0.0028409
k( 119) = ( 0.1250000 -0.5835636 -1.3480771), wk = 0.0028409
k( 120) = ( 0.1250000 -0.5835636 -1.0604873), wk = 0.0028409
k( 121) = ( 0.1250000 -0.5835636 -0.7728976), wk = 0.0028409
k( 122) = ( 0.1250000 -0.5835636 -0.4853078), wk = 0.0028409
k( 123) = ( 0.1250000 -0.3751594 -0.0000000), wk = 0.0028409
k( 124) = ( 0.1250000 -0.3751594 0.2875898), wk = 0.0056818
k( 125) = ( 0.1250000 -0.3751594 0.5751796), wk = 0.0056818
k( 126) = ( 0.1250000 -0.3751594 0.8627694), wk = 0.0056818
k( 127) = ( 0.1250000 -0.3751594 1.1503592), wk = 0.0056818
k( 128) = ( 0.1250000 -0.3751594 1.4379489), wk = 0.0056818
k( 129) = ( 0.2500000 -0.3335105 0.3954360), wk = 0.0028409
k( 130) = ( 0.2500000 -0.3335105 0.6830257), wk = 0.0028409
k( 131) = ( 0.2500000 -0.3335105 0.9706155), wk = 0.0028409
k( 132) = ( 0.2500000 -0.3335105 1.2582053), wk = 0.0028409
k( 133) = ( 0.2500000 -0.3335105 1.5457951), wk = 0.0028409
k( 134) = ( 0.2500000 -0.3335105 1.8333849), wk = 0.0028409
k( 135) = ( 0.2500000 -0.3335105 -1.0425130), wk = 0.0028409
k( 136) = ( 0.2500000 -0.3335105 -0.7549232), wk = 0.0028409
k( 137) = ( 0.2500000 -0.3335105 -0.4673334), wk = 0.0028409
k( 138) = ( 0.2500000 -0.3335105 -0.1797436), wk = 0.0028409
k( 139) = ( 0.2500000 -0.3335105 0.1078462), wk = 0.0028409
k( 140) = ( 0.2500000 -0.1251063 0.5931539), wk = 0.0028409
k( 141) = ( 0.2500000 -0.1251063 0.8807437), wk = 0.0028409
k( 142) = ( 0.2500000 -0.1251063 1.1683335), wk = 0.0028409
k( 143) = ( 0.2500000 -0.1251063 1.4559233), wk = 0.0028409
k( 144) = ( 0.2500000 -0.1251063 1.7435131), wk = 0.0028409
k( 145) = ( 0.2500000 -0.1251063 2.0311029), wk = 0.0028409
k( 146) = ( 0.2500000 -0.1251063 -0.8447950), wk = 0.0028409
k( 147) = ( 0.2500000 -0.1251063 -0.5572052), wk = 0.0028409
k( 148) = ( 0.2500000 -0.1251063 -0.2696154), wk = 0.0028409
k( 149) = ( 0.2500000 -0.1251063 0.0179744), wk = 0.0028409
k( 150) = ( 0.2500000 -0.1251063 0.3055642), wk = 0.0028409
k( 151) = ( 0.2500000 0.0832979 0.7908719), wk = 0.0028409
k( 152) = ( 0.2500000 0.0832979 1.0784617), wk = 0.0028409
k( 153) = ( 0.2500000 0.0832979 1.3660515), wk = 0.0028409
k( 154) = ( 0.2500000 0.0832979 1.6536413), wk = 0.0028409
k( 155) = ( 0.2500000 0.0832979 1.9412311), wk = 0.0028409
k( 156) = ( 0.2500000 0.0832979 2.2288209), wk = 0.0028409
k( 157) = ( 0.2500000 0.0832979 -0.6470770), wk = 0.0028409
k( 158) = ( 0.2500000 0.0832979 -0.3594872), wk = 0.0028409
k( 159) = ( 0.2500000 0.0832979 -0.0718974), wk = 0.0028409
k( 160) = ( 0.2500000 0.0832979 0.2156923), wk = 0.0028409
k( 161) = ( 0.2500000 0.0832979 0.5032821), wk = 0.0028409
k( 162) = ( 0.2500000 0.2917021 0.9885899), wk = 0.0028409
k( 163) = ( 0.2500000 0.2917021 1.2761797), wk = 0.0028409
k( 164) = ( 0.2500000 0.2917021 1.5637695), wk = 0.0028409
k( 165) = ( 0.2500000 0.2917021 1.8513593), wk = 0.0028409
k( 166) = ( 0.2500000 0.2917021 2.1389491), wk = 0.0028409
k( 167) = ( 0.2500000 0.2917021 2.4265388), wk = 0.0028409
k( 168) = ( 0.2500000 0.2917021 -0.4493590), wk = 0.0028409
k( 169) = ( 0.2500000 0.2917021 -0.1617693), wk = 0.0028409
k( 170) = ( 0.2500000 0.2917021 0.1258205), wk = 0.0028409
k( 171) = ( 0.2500000 0.2917021 0.4134103), wk = 0.0028409
k( 172) = ( 0.2500000 0.2917021 0.7010001), wk = 0.0028409
k( 173) = ( 0.2500000 -1.1671273 -0.3954360), wk = 0.0028409
k( 174) = ( 0.2500000 -1.1671273 -0.1078462), wk = 0.0028409
k( 175) = ( 0.2500000 -1.1671273 0.1797436), wk = 0.0028409
k( 176) = ( 0.2500000 -1.1671273 0.4673334), wk = 0.0028409
k( 177) = ( 0.2500000 -1.1671273 0.7549232), wk = 0.0028409
k( 178) = ( 0.2500000 -1.1671273 1.0425130), wk = 0.0028409
k( 179) = ( 0.2500000 -1.1671273 -1.8333849), wk = 0.0028409
k( 180) = ( 0.2500000 -1.1671273 -1.5457951), wk = 0.0028409
k( 181) = ( 0.2500000 -1.1671273 -1.2582053), wk = 0.0028409
k( 182) = ( 0.2500000 -1.1671273 -0.9706155), wk = 0.0028409
k( 183) = ( 0.2500000 -1.1671273 -0.6830257), wk = 0.0028409
k( 184) = ( 0.2500000 -0.9587231 -0.1977180), wk = 0.0028409
k( 185) = ( 0.2500000 -0.9587231 0.0898718), wk = 0.0028409
k( 186) = ( 0.2500000 -0.9587231 0.3774616), wk = 0.0028409
k( 187) = ( 0.2500000 -0.9587231 0.6650514), wk = 0.0028409
k( 188) = ( 0.2500000 -0.9587231 0.9526412), wk = 0.0028409
k( 189) = ( 0.2500000 -0.9587231 1.2402310), wk = 0.0028409
k( 190) = ( 0.2500000 -0.9587231 -1.6356669), wk = 0.0028409
k( 191) = ( 0.2500000 -0.9587231 -1.3480771), wk = 0.0028409
k( 192) = ( 0.2500000 -0.9587231 -1.0604873), wk = 0.0028409
k( 193) = ( 0.2500000 -0.9587231 -0.7728976), wk = 0.0028409
k( 194) = ( 0.2500000 -0.9587231 -0.4853078), wk = 0.0028409
k( 195) = ( 0.2500000 -0.7503189 -0.0000000), wk = 0.0028409
k( 196) = ( 0.2500000 -0.7503189 0.2875898), wk = 0.0056818
k( 197) = ( 0.2500000 -0.7503189 0.5751796), wk = 0.0056818
k( 198) = ( 0.2500000 -0.7503189 0.8627694), wk = 0.0056818
k( 199) = ( 0.2500000 -0.7503189 1.1503592), wk = 0.0056818
k( 200) = ( 0.2500000 -0.7503189 1.4379489), wk = 0.0056818
k( 201) = ( 0.2500000 -0.5419147 0.1977180), wk = 0.0028409
k( 202) = ( 0.2500000 -0.5419147 0.4853078), wk = 0.0028409
k( 203) = ( 0.2500000 -0.5419147 0.7728976), wk = 0.0028409
k( 204) = ( 0.2500000 -0.5419147 1.0604873), wk = 0.0028409
k( 205) = ( 0.2500000 -0.5419147 1.3480771), wk = 0.0028409
k( 206) = ( 0.2500000 -0.5419147 1.6356669), wk = 0.0028409
k( 207) = ( 0.2500000 -0.5419147 -1.2402310), wk = 0.0028409
k( 208) = ( 0.2500000 -0.5419147 -0.9526412), wk = 0.0028409
k( 209) = ( 0.2500000 -0.5419147 -0.6650514), wk = 0.0028409
k( 210) = ( 0.2500000 -0.5419147 -0.3774616), wk = 0.0028409
k( 211) = ( 0.2500000 -0.5419147 -0.0898718), wk = 0.0028409
k( 212) = ( 0.3750000 -0.5002657 0.5931539), wk = 0.0028409
k( 213) = ( 0.3750000 -0.5002657 0.8807437), wk = 0.0028409
k( 214) = ( 0.3750000 -0.5002657 1.1683335), wk = 0.0028409
k( 215) = ( 0.3750000 -0.5002657 1.4559233), wk = 0.0028409
k( 216) = ( 0.3750000 -0.5002657 1.7435131), wk = 0.0028409
k( 217) = ( 0.3750000 -0.5002657 2.0311029), wk = 0.0028409
k( 218) = ( 0.3750000 -0.5002657 -0.8447950), wk = 0.0028409
k( 219) = ( 0.3750000 -0.5002657 -0.5572052), wk = 0.0028409
k( 220) = ( 0.3750000 -0.5002657 -0.2696154), wk = 0.0028409
k( 221) = ( 0.3750000 -0.5002657 0.0179744), wk = 0.0028409
k( 222) = ( 0.3750000 -0.5002657 0.3055642), wk = 0.0028409
k( 223) = ( 0.3750000 -0.2918615 0.7908719), wk = 0.0028409
k( 224) = ( 0.3750000 -0.2918615 1.0784617), wk = 0.0028409
k( 225) = ( 0.3750000 -0.2918615 1.3660515), wk = 0.0028409
k( 226) = ( 0.3750000 -0.2918615 1.6536413), wk = 0.0028409
k( 227) = ( 0.3750000 -0.2918615 1.9412311), wk = 0.0028409
k( 228) = ( 0.3750000 -0.2918615 2.2288209), wk = 0.0028409
k( 229) = ( 0.3750000 -0.2918615 -0.6470770), wk = 0.0028409
k( 230) = ( 0.3750000 -0.2918615 -0.3594872), wk = 0.0028409
k( 231) = ( 0.3750000 -0.2918615 -0.0718974), wk = 0.0028409
k( 232) = ( 0.3750000 -0.2918615 0.2156923), wk = 0.0028409
k( 233) = ( 0.3750000 -0.2918615 0.5032821), wk = 0.0028409
k( 234) = ( 0.3750000 -0.0834573 0.9885899), wk = 0.0028409
k( 235) = ( 0.3750000 -0.0834573 1.2761797), wk = 0.0028409
k( 236) = ( 0.3750000 -0.0834573 1.5637695), wk = 0.0028409
k( 237) = ( 0.3750000 -0.0834573 1.8513593), wk = 0.0028409
k( 238) = ( 0.3750000 -0.0834573 2.1389491), wk = 0.0028409
k( 239) = ( 0.3750000 -0.0834573 2.4265388), wk = 0.0028409
k( 240) = ( 0.3750000 -0.0834573 -0.4493590), wk = 0.0028409
k( 241) = ( 0.3750000 -0.0834573 -0.1617693), wk = 0.0028409
k( 242) = ( 0.3750000 -0.0834573 0.1258205), wk = 0.0028409
k( 243) = ( 0.3750000 -0.0834573 0.4134103), wk = 0.0028409
k( 244) = ( 0.3750000 -0.0834573 0.7010001), wk = 0.0028409
k( 245) = ( 0.3750000 0.1249469 1.1863079), wk = 0.0028409
k( 246) = ( 0.3750000 0.1249469 1.4738977), wk = 0.0028409
k( 247) = ( 0.3750000 0.1249469 1.7614875), wk = 0.0028409
k( 248) = ( 0.3750000 0.1249469 2.0490772), wk = 0.0028409
k( 249) = ( 0.3750000 0.1249469 2.3366670), wk = 0.0028409
k( 250) = ( 0.3750000 0.1249469 2.6242568), wk = 0.0028409
k( 251) = ( 0.3750000 0.1249469 -0.2516411), wk = 0.0028409
k( 252) = ( 0.3750000 0.1249469 0.0359487), wk = 0.0028409
k( 253) = ( 0.3750000 0.1249469 0.3235385), wk = 0.0028409
k( 254) = ( 0.3750000 0.1249469 0.6111283), wk = 0.0028409
k( 255) = ( 0.3750000 0.1249469 0.8987181), wk = 0.0028409
k( 256) = ( 0.3750000 -1.3338825 -0.1977180), wk = 0.0028409
k( 257) = ( 0.3750000 -1.3338825 0.0898718), wk = 0.0028409
k( 258) = ( 0.3750000 -1.3338825 0.3774616), wk = 0.0028409
k( 259) = ( 0.3750000 -1.3338825 0.6650514), wk = 0.0028409
k( 260) = ( 0.3750000 -1.3338825 0.9526412), wk = 0.0028409
k( 261) = ( 0.3750000 -1.3338825 1.2402310), wk = 0.0028409
k( 262) = ( 0.3750000 -1.3338825 -1.6356669), wk = 0.0028409
k( 263) = ( 0.3750000 -1.3338825 -1.3480771), wk = 0.0028409
k( 264) = ( 0.3750000 -1.3338825 -1.0604873), wk = 0.0028409
k( 265) = ( 0.3750000 -1.3338825 -0.7728976), wk = 0.0028409
k( 266) = ( 0.3750000 -1.3338825 -0.4853078), wk = 0.0028409
k( 267) = ( 0.3750000 -1.1254783 -0.0000000), wk = 0.0028409
k( 268) = ( 0.3750000 -1.1254783 0.2875898), wk = 0.0056818
k( 269) = ( 0.3750000 -1.1254783 0.5751796), wk = 0.0056818
k( 270) = ( 0.3750000 -1.1254783 0.8627694), wk = 0.0056818
k( 271) = ( 0.3750000 -1.1254783 1.1503592), wk = 0.0056818
k( 272) = ( 0.3750000 -1.1254783 1.4379489), wk = 0.0056818
k( 273) = ( 0.3750000 -0.9170741 0.1977180), wk = 0.0028409
k( 274) = ( 0.3750000 -0.9170741 0.4853078), wk = 0.0028409
k( 275) = ( 0.3750000 -0.9170741 0.7728976), wk = 0.0028409
k( 276) = ( 0.3750000 -0.9170741 1.0604873), wk = 0.0028409
k( 277) = ( 0.3750000 -0.9170741 1.3480771), wk = 0.0028409
k( 278) = ( 0.3750000 -0.9170741 1.6356669), wk = 0.0028409
k( 279) = ( 0.3750000 -0.9170741 -1.2402310), wk = 0.0028409
k( 280) = ( 0.3750000 -0.9170741 -0.9526412), wk = 0.0028409
k( 281) = ( 0.3750000 -0.9170741 -0.6650514), wk = 0.0028409
k( 282) = ( 0.3750000 -0.9170741 -0.3774616), wk = 0.0028409
k( 283) = ( 0.3750000 -0.9170741 -0.0898718), wk = 0.0028409
k( 284) = ( 0.3750000 -0.7086699 0.3954360), wk = 0.0028409
k( 285) = ( 0.3750000 -0.7086699 0.6830257), wk = 0.0028409
k( 286) = ( 0.3750000 -0.7086699 0.9706155), wk = 0.0028409
k( 287) = ( 0.3750000 -0.7086699 1.2582053), wk = 0.0028409
k( 288) = ( 0.3750000 -0.7086699 1.5457951), wk = 0.0028409
k( 289) = ( 0.3750000 -0.7086699 1.8333849), wk = 0.0028409
k( 290) = ( 0.3750000 -0.7086699 -1.0425130), wk = 0.0028409
k( 291) = ( 0.3750000 -0.7086699 -0.7549232), wk = 0.0028409
k( 292) = ( 0.3750000 -0.7086699 -0.4673334), wk = 0.0028409
k( 293) = ( 0.3750000 -0.7086699 -0.1797436), wk = 0.0028409
k( 294) = ( 0.3750000 -0.7086699 0.1078462), wk = 0.0028409
k( 295) = ( -0.5000000 0.6670209 -0.7908719), wk = 0.0014205
k( 296) = ( -0.5000000 0.6670209 -0.5032821), wk = 0.0028409
k( 297) = ( -0.5000000 0.6670209 -0.2156923), wk = 0.0028409
k( 298) = ( -0.5000000 0.6670209 0.0718974), wk = 0.0028409
k( 299) = ( -0.5000000 0.6670209 0.3594872), wk = 0.0028409
k( 300) = ( -0.5000000 0.6670209 0.6470770), wk = 0.0028409
k( 301) = ( -0.5000000 0.8754251 -0.5931539), wk = 0.0028409
k( 302) = ( -0.5000000 0.8754251 -0.3055642), wk = 0.0028409
k( 303) = ( -0.5000000 0.8754251 -0.0179744), wk = 0.0028409
k( 304) = ( -0.5000000 0.8754251 0.2696154), wk = 0.0028409
k( 305) = ( -0.5000000 0.8754251 0.5572052), wk = 0.0028409
k( 306) = ( -0.5000000 0.8754251 0.8447950), wk = 0.0028409
k( 307) = ( -0.5000000 0.8754251 -2.0311029), wk = 0.0028409
k( 308) = ( -0.5000000 0.8754251 -1.7435131), wk = 0.0028409
k( 309) = ( -0.5000000 0.8754251 -1.4559233), wk = 0.0028409
k( 310) = ( -0.5000000 0.8754251 -1.1683335), wk = 0.0028409
k( 311) = ( -0.5000000 0.8754251 -0.8807437), wk = 0.0028409
k( 312) = ( -0.5000000 1.0838293 -0.3954360), wk = 0.0028409
k( 313) = ( -0.5000000 1.0838293 -0.1078462), wk = 0.0028409
k( 314) = ( -0.5000000 1.0838293 0.1797436), wk = 0.0028409
k( 315) = ( -0.5000000 1.0838293 0.4673334), wk = 0.0028409
k( 316) = ( -0.5000000 1.0838293 0.7549232), wk = 0.0028409
k( 317) = ( -0.5000000 1.0838293 1.0425130), wk = 0.0028409
k( 318) = ( -0.5000000 1.0838293 -1.8333849), wk = 0.0028409
k( 319) = ( -0.5000000 1.0838293 -1.5457951), wk = 0.0028409
k( 320) = ( -0.5000000 1.0838293 -1.2582053), wk = 0.0028409
k( 321) = ( -0.5000000 1.0838293 -0.9706155), wk = 0.0028409
k( 322) = ( -0.5000000 1.0838293 -0.6830257), wk = 0.0028409
k( 323) = ( -0.5000000 1.2922335 -0.1977180), wk = 0.0028409
k( 324) = ( -0.5000000 1.2922335 0.0898718), wk = 0.0028409
k( 325) = ( -0.5000000 1.2922335 0.3774616), wk = 0.0028409
k( 326) = ( -0.5000000 1.2922335 0.6650514), wk = 0.0028409
k( 327) = ( -0.5000000 1.2922335 0.9526412), wk = 0.0028409
k( 328) = ( -0.5000000 1.2922335 1.2402310), wk = 0.0028409
k( 329) = ( -0.5000000 1.2922335 -1.6356669), wk = 0.0028409
k( 330) = ( -0.5000000 1.2922335 -1.3480771), wk = 0.0028409
k( 331) = ( -0.5000000 1.2922335 -1.0604873), wk = 0.0028409
k( 332) = ( -0.5000000 1.2922335 -0.7728976), wk = 0.0028409
k( 333) = ( -0.5000000 1.2922335 -0.4853078), wk = 0.0028409
k( 334) = ( -0.5000000 -0.1665958 -1.5817438), wk = 0.0014205
k( 335) = ( -0.5000000 -0.1665958 -1.2941541), wk = 0.0028409
k( 336) = ( -0.5000000 -0.1665958 -1.0065643), wk = 0.0028409
k( 337) = ( -0.5000000 -0.1665958 -0.7189745), wk = 0.0028409
k( 338) = ( -0.5000000 -0.1665958 -0.4313847), wk = 0.0028409
k( 339) = ( -0.5000000 -0.1665958 -0.1437949), wk = 0.0028409
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205
k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0028409
k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0028409
k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0028409
k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0028409
k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0028409
k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0028409
k( 8) = ( 0.0000000 0.1250000 0.0909091), wk = 0.0028409
k( 9) = ( 0.0000000 0.1250000 0.1818182), wk = 0.0028409
k( 10) = ( 0.0000000 0.1250000 0.2727273), wk = 0.0028409
k( 11) = ( 0.0000000 0.1250000 0.3636364), wk = 0.0028409
k( 12) = ( 0.0000000 0.1250000 0.4545455), wk = 0.0028409
k( 13) = ( 0.0000000 0.1250000 -0.4545455), wk = 0.0028409
k( 14) = ( 0.0000000 0.1250000 -0.3636364), wk = 0.0028409
k( 15) = ( 0.0000000 0.1250000 -0.2727273), wk = 0.0028409
k( 16) = ( 0.0000000 0.1250000 -0.1818182), wk = 0.0028409
k( 17) = ( 0.0000000 0.1250000 -0.0909091), wk = 0.0028409
k( 18) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0028409
k( 19) = ( 0.0000000 0.2500000 0.0909091), wk = 0.0028409
k( 20) = ( 0.0000000 0.2500000 0.1818182), wk = 0.0028409
k( 21) = ( 0.0000000 0.2500000 0.2727273), wk = 0.0028409
k( 22) = ( 0.0000000 0.2500000 0.3636364), wk = 0.0028409
k( 23) = ( 0.0000000 0.2500000 0.4545455), wk = 0.0028409
k( 24) = ( 0.0000000 0.2500000 -0.4545455), wk = 0.0028409
k( 25) = ( 0.0000000 0.2500000 -0.3636364), wk = 0.0028409
k( 26) = ( 0.0000000 0.2500000 -0.2727273), wk = 0.0028409
k( 27) = ( 0.0000000 0.2500000 -0.1818182), wk = 0.0028409
k( 28) = ( 0.0000000 0.2500000 -0.0909091), wk = 0.0028409
k( 29) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0028409
k( 30) = ( 0.0000000 0.3750000 0.0909091), wk = 0.0028409
k( 31) = ( 0.0000000 0.3750000 0.1818182), wk = 0.0028409
k( 32) = ( 0.0000000 0.3750000 0.2727273), wk = 0.0028409
k( 33) = ( 0.0000000 0.3750000 0.3636364), wk = 0.0028409
k( 34) = ( 0.0000000 0.3750000 0.4545455), wk = 0.0028409
k( 35) = ( 0.0000000 0.3750000 -0.4545455), wk = 0.0028409
k( 36) = ( 0.0000000 0.3750000 -0.3636364), wk = 0.0028409
k( 37) = ( 0.0000000 0.3750000 -0.2727273), wk = 0.0028409
k( 38) = ( 0.0000000 0.3750000 -0.1818182), wk = 0.0028409
k( 39) = ( 0.0000000 0.3750000 -0.0909091), wk = 0.0028409
k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014205
k( 41) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0028409
k( 42) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0028409
k( 43) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0028409
k( 44) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0028409
k( 45) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0028409
k( 46) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028409
k( 47) = ( 0.1250000 0.0000000 0.0909091), wk = 0.0028409
k( 48) = ( 0.1250000 0.0000000 0.1818182), wk = 0.0028409
k( 49) = ( 0.1250000 0.0000000 0.2727273), wk = 0.0028409
k( 50) = ( 0.1250000 0.0000000 0.3636364), wk = 0.0028409
k( 51) = ( 0.1250000 0.0000000 0.4545455), wk = 0.0028409
k( 52) = ( 0.1250000 0.0000000 -0.4545455), wk = 0.0028409
k( 53) = ( 0.1250000 0.0000000 -0.3636364), wk = 0.0028409
k( 54) = ( 0.1250000 0.0000000 -0.2727273), wk = 0.0028409
k( 55) = ( 0.1250000 0.0000000 -0.1818182), wk = 0.0028409
k( 56) = ( 0.1250000 0.0000000 -0.0909091), wk = 0.0028409
k( 57) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028409
k( 58) = ( 0.1250000 0.1250000 0.0909091), wk = 0.0028409
k( 59) = ( 0.1250000 0.1250000 0.1818182), wk = 0.0028409
k( 60) = ( 0.1250000 0.1250000 0.2727273), wk = 0.0028409
k( 61) = ( 0.1250000 0.1250000 0.3636364), wk = 0.0028409
k( 62) = ( 0.1250000 0.1250000 0.4545455), wk = 0.0028409
k( 63) = ( 0.1250000 0.1250000 -0.4545455), wk = 0.0028409
k( 64) = ( 0.1250000 0.1250000 -0.3636364), wk = 0.0028409
k( 65) = ( 0.1250000 0.1250000 -0.2727273), wk = 0.0028409
k( 66) = ( 0.1250000 0.1250000 -0.1818182), wk = 0.0028409
k( 67) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.0028409
k( 68) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0028409
k( 69) = ( 0.1250000 0.2500000 0.0909091), wk = 0.0028409
k( 70) = ( 0.1250000 0.2500000 0.1818182), wk = 0.0028409
k( 71) = ( 0.1250000 0.2500000 0.2727273), wk = 0.0028409
k( 72) = ( 0.1250000 0.2500000 0.3636364), wk = 0.0028409
k( 73) = ( 0.1250000 0.2500000 0.4545455), wk = 0.0028409
k( 74) = ( 0.1250000 0.2500000 -0.4545455), wk = 0.0028409
k( 75) = ( 0.1250000 0.2500000 -0.3636364), wk = 0.0028409
k( 76) = ( 0.1250000 0.2500000 -0.2727273), wk = 0.0028409
k( 77) = ( 0.1250000 0.2500000 -0.1818182), wk = 0.0028409
k( 78) = ( 0.1250000 0.2500000 -0.0909091), wk = 0.0028409
k( 79) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0028409
k( 80) = ( 0.1250000 0.3750000 0.0909091), wk = 0.0028409
k( 81) = ( 0.1250000 0.3750000 0.1818182), wk = 0.0028409
k( 82) = ( 0.1250000 0.3750000 0.2727273), wk = 0.0028409
k( 83) = ( 0.1250000 0.3750000 0.3636364), wk = 0.0028409
k( 84) = ( 0.1250000 0.3750000 0.4545455), wk = 0.0028409
k( 85) = ( 0.1250000 0.3750000 -0.4545455), wk = 0.0028409
k( 86) = ( 0.1250000 0.3750000 -0.3636364), wk = 0.0028409
k( 87) = ( 0.1250000 0.3750000 -0.2727273), wk = 0.0028409
k( 88) = ( 0.1250000 0.3750000 -0.1818182), wk = 0.0028409
k( 89) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.0028409
k( 90) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0028409
k( 91) = ( 0.1250000 -0.5000000 0.0909091), wk = 0.0028409
k( 92) = ( 0.1250000 -0.5000000 0.1818182), wk = 0.0028409
k( 93) = ( 0.1250000 -0.5000000 0.2727273), wk = 0.0028409
k( 94) = ( 0.1250000 -0.5000000 0.3636364), wk = 0.0028409
k( 95) = ( 0.1250000 -0.5000000 0.4545455), wk = 0.0028409
k( 96) = ( 0.1250000 -0.5000000 -0.4545455), wk = 0.0028409
k( 97) = ( 0.1250000 -0.5000000 -0.3636364), wk = 0.0028409
k( 98) = ( 0.1250000 -0.5000000 -0.2727273), wk = 0.0028409
k( 99) = ( 0.1250000 -0.5000000 -0.1818182), wk = 0.0028409
k( 100) = ( 0.1250000 -0.5000000 -0.0909091), wk = 0.0028409
k( 101) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0028409
k( 102) = ( 0.1250000 -0.3750000 0.0909091), wk = 0.0028409
k( 103) = ( 0.1250000 -0.3750000 0.1818182), wk = 0.0028409
k( 104) = ( 0.1250000 -0.3750000 0.2727273), wk = 0.0028409
k( 105) = ( 0.1250000 -0.3750000 0.3636364), wk = 0.0028409
k( 106) = ( 0.1250000 -0.3750000 0.4545455), wk = 0.0028409
k( 107) = ( 0.1250000 -0.3750000 -0.4545455), wk = 0.0028409
k( 108) = ( 0.1250000 -0.3750000 -0.3636364), wk = 0.0028409
k( 109) = ( 0.1250000 -0.3750000 -0.2727273), wk = 0.0028409
k( 110) = ( 0.1250000 -0.3750000 -0.1818182), wk = 0.0028409
k( 111) = ( 0.1250000 -0.3750000 -0.0909091), wk = 0.0028409
k( 112) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0028409
k( 113) = ( 0.1250000 -0.2500000 0.0909091), wk = 0.0028409
k( 114) = ( 0.1250000 -0.2500000 0.1818182), wk = 0.0028409
k( 115) = ( 0.1250000 -0.2500000 0.2727273), wk = 0.0028409
k( 116) = ( 0.1250000 -0.2500000 0.3636364), wk = 0.0028409
k( 117) = ( 0.1250000 -0.2500000 0.4545455), wk = 0.0028409
k( 118) = ( 0.1250000 -0.2500000 -0.4545455), wk = 0.0028409
k( 119) = ( 0.1250000 -0.2500000 -0.3636364), wk = 0.0028409
k( 120) = ( 0.1250000 -0.2500000 -0.2727273), wk = 0.0028409
k( 121) = ( 0.1250000 -0.2500000 -0.1818182), wk = 0.0028409
k( 122) = ( 0.1250000 -0.2500000 -0.0909091), wk = 0.0028409
k( 123) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0028409
k( 124) = ( 0.1250000 -0.1250000 0.0909091), wk = 0.0056818
k( 125) = ( 0.1250000 -0.1250000 0.1818182), wk = 0.0056818
k( 126) = ( 0.1250000 -0.1250000 0.2727273), wk = 0.0056818
k( 127) = ( 0.1250000 -0.1250000 0.3636364), wk = 0.0056818
k( 128) = ( 0.1250000 -0.1250000 0.4545455), wk = 0.0056818
k( 129) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028409
k( 130) = ( 0.2500000 0.0000000 0.0909091), wk = 0.0028409
k( 131) = ( 0.2500000 0.0000000 0.1818182), wk = 0.0028409
k( 132) = ( 0.2500000 0.0000000 0.2727273), wk = 0.0028409
k( 133) = ( 0.2500000 0.0000000 0.3636364), wk = 0.0028409
k( 134) = ( 0.2500000 0.0000000 0.4545455), wk = 0.0028409
k( 135) = ( 0.2500000 0.0000000 -0.4545455), wk = 0.0028409
k( 136) = ( 0.2500000 0.0000000 -0.3636364), wk = 0.0028409
k( 137) = ( 0.2500000 0.0000000 -0.2727273), wk = 0.0028409
k( 138) = ( 0.2500000 0.0000000 -0.1818182), wk = 0.0028409
k( 139) = ( 0.2500000 0.0000000 -0.0909091), wk = 0.0028409
k( 140) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0028409
k( 141) = ( 0.2500000 0.1250000 0.0909091), wk = 0.0028409
k( 142) = ( 0.2500000 0.1250000 0.1818182), wk = 0.0028409
k( 143) = ( 0.2500000 0.1250000 0.2727273), wk = 0.0028409
k( 144) = ( 0.2500000 0.1250000 0.3636364), wk = 0.0028409
k( 145) = ( 0.2500000 0.1250000 0.4545455), wk = 0.0028409
k( 146) = ( 0.2500000 0.1250000 -0.4545455), wk = 0.0028409
k( 147) = ( 0.2500000 0.1250000 -0.3636364), wk = 0.0028409
k( 148) = ( 0.2500000 0.1250000 -0.2727273), wk = 0.0028409
k( 149) = ( 0.2500000 0.1250000 -0.1818182), wk = 0.0028409
k( 150) = ( 0.2500000 0.1250000 -0.0909091), wk = 0.0028409
k( 151) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028409
k( 152) = ( 0.2500000 0.2500000 0.0909091), wk = 0.0028409
k( 153) = ( 0.2500000 0.2500000 0.1818182), wk = 0.0028409
k( 154) = ( 0.2500000 0.2500000 0.2727273), wk = 0.0028409
k( 155) = ( 0.2500000 0.2500000 0.3636364), wk = 0.0028409
k( 156) = ( 0.2500000 0.2500000 0.4545455), wk = 0.0028409
k( 157) = ( 0.2500000 0.2500000 -0.4545455), wk = 0.0028409
k( 158) = ( 0.2500000 0.2500000 -0.3636364), wk = 0.0028409
k( 159) = ( 0.2500000 0.2500000 -0.2727273), wk = 0.0028409
k( 160) = ( 0.2500000 0.2500000 -0.1818182), wk = 0.0028409
k( 161) = ( 0.2500000 0.2500000 -0.0909091), wk = 0.0028409
k( 162) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0028409
k( 163) = ( 0.2500000 0.3750000 0.0909091), wk = 0.0028409
k( 164) = ( 0.2500000 0.3750000 0.1818182), wk = 0.0028409
k( 165) = ( 0.2500000 0.3750000 0.2727273), wk = 0.0028409
k( 166) = ( 0.2500000 0.3750000 0.3636364), wk = 0.0028409
k( 167) = ( 0.2500000 0.3750000 0.4545455), wk = 0.0028409
k( 168) = ( 0.2500000 0.3750000 -0.4545455), wk = 0.0028409
k( 169) = ( 0.2500000 0.3750000 -0.3636364), wk = 0.0028409
k( 170) = ( 0.2500000 0.3750000 -0.2727273), wk = 0.0028409
k( 171) = ( 0.2500000 0.3750000 -0.1818182), wk = 0.0028409
k( 172) = ( 0.2500000 0.3750000 -0.0909091), wk = 0.0028409
k( 173) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0028409
k( 174) = ( 0.2500000 -0.5000000 0.0909091), wk = 0.0028409
k( 175) = ( 0.2500000 -0.5000000 0.1818182), wk = 0.0028409
k( 176) = ( 0.2500000 -0.5000000 0.2727273), wk = 0.0028409
k( 177) = ( 0.2500000 -0.5000000 0.3636364), wk = 0.0028409
k( 178) = ( 0.2500000 -0.5000000 0.4545455), wk = 0.0028409
k( 179) = ( 0.2500000 -0.5000000 -0.4545455), wk = 0.0028409
k( 180) = ( 0.2500000 -0.5000000 -0.3636364), wk = 0.0028409
k( 181) = ( 0.2500000 -0.5000000 -0.2727273), wk = 0.0028409
k( 182) = ( 0.2500000 -0.5000000 -0.1818182), wk = 0.0028409
k( 183) = ( 0.2500000 -0.5000000 -0.0909091), wk = 0.0028409
k( 184) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0028409
k( 185) = ( 0.2500000 -0.3750000 0.0909091), wk = 0.0028409
k( 186) = ( 0.2500000 -0.3750000 0.1818182), wk = 0.0028409
k( 187) = ( 0.2500000 -0.3750000 0.2727273), wk = 0.0028409
k( 188) = ( 0.2500000 -0.3750000 0.3636364), wk = 0.0028409
k( 189) = ( 0.2500000 -0.3750000 0.4545455), wk = 0.0028409
k( 190) = ( 0.2500000 -0.3750000 -0.4545455), wk = 0.0028409
k( 191) = ( 0.2500000 -0.3750000 -0.3636364), wk = 0.0028409
k( 192) = ( 0.2500000 -0.3750000 -0.2727273), wk = 0.0028409
k( 193) = ( 0.2500000 -0.3750000 -0.1818182), wk = 0.0028409
k( 194) = ( 0.2500000 -0.3750000 -0.0909091), wk = 0.0028409
k( 195) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0028409
k( 196) = ( 0.2500000 -0.2500000 0.0909091), wk = 0.0056818
k( 197) = ( 0.2500000 -0.2500000 0.1818182), wk = 0.0056818
k( 198) = ( 0.2500000 -0.2500000 0.2727273), wk = 0.0056818
k( 199) = ( 0.2500000 -0.2500000 0.3636364), wk = 0.0056818
k( 200) = ( 0.2500000 -0.2500000 0.4545455), wk = 0.0056818
k( 201) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0028409
k( 202) = ( 0.2500000 -0.1250000 0.0909091), wk = 0.0028409
k( 203) = ( 0.2500000 -0.1250000 0.1818182), wk = 0.0028409
k( 204) = ( 0.2500000 -0.1250000 0.2727273), wk = 0.0028409
k( 205) = ( 0.2500000 -0.1250000 0.3636364), wk = 0.0028409
k( 206) = ( 0.2500000 -0.1250000 0.4545455), wk = 0.0028409
k( 207) = ( 0.2500000 -0.1250000 -0.4545455), wk = 0.0028409
k( 208) = ( 0.2500000 -0.1250000 -0.3636364), wk = 0.0028409
k( 209) = ( 0.2500000 -0.1250000 -0.2727273), wk = 0.0028409
k( 210) = ( 0.2500000 -0.1250000 -0.1818182), wk = 0.0028409
k( 211) = ( 0.2500000 -0.1250000 -0.0909091), wk = 0.0028409
k( 212) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0028409
k( 213) = ( 0.3750000 -0.0000000 0.0909091), wk = 0.0028409
k( 214) = ( 0.3750000 -0.0000000 0.1818182), wk = 0.0028409
k( 215) = ( 0.3750000 -0.0000000 0.2727273), wk = 0.0028409
k( 216) = ( 0.3750000 -0.0000000 0.3636364), wk = 0.0028409
k( 217) = ( 0.3750000 -0.0000000 0.4545455), wk = 0.0028409
k( 218) = ( 0.3750000 -0.0000000 -0.4545455), wk = 0.0028409
k( 219) = ( 0.3750000 -0.0000000 -0.3636364), wk = 0.0028409
k( 220) = ( 0.3750000 -0.0000000 -0.2727273), wk = 0.0028409
k( 221) = ( 0.3750000 -0.0000000 -0.1818182), wk = 0.0028409
k( 222) = ( 0.3750000 -0.0000000 -0.0909091), wk = 0.0028409
k( 223) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0028409
k( 224) = ( 0.3750000 0.1250000 0.0909091), wk = 0.0028409
k( 225) = ( 0.3750000 0.1250000 0.1818182), wk = 0.0028409
k( 226) = ( 0.3750000 0.1250000 0.2727273), wk = 0.0028409
k( 227) = ( 0.3750000 0.1250000 0.3636364), wk = 0.0028409
k( 228) = ( 0.3750000 0.1250000 0.4545455), wk = 0.0028409
k( 229) = ( 0.3750000 0.1250000 -0.4545455), wk = 0.0028409
k( 230) = ( 0.3750000 0.1250000 -0.3636364), wk = 0.0028409
k( 231) = ( 0.3750000 0.1250000 -0.2727273), wk = 0.0028409
k( 232) = ( 0.3750000 0.1250000 -0.1818182), wk = 0.0028409
k( 233) = ( 0.3750000 0.1250000 -0.0909091), wk = 0.0028409
k( 234) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028409
k( 235) = ( 0.3750000 0.2500000 0.0909091), wk = 0.0028409
k( 236) = ( 0.3750000 0.2500000 0.1818182), wk = 0.0028409
k( 237) = ( 0.3750000 0.2500000 0.2727273), wk = 0.0028409
k( 238) = ( 0.3750000 0.2500000 0.3636364), wk = 0.0028409
k( 239) = ( 0.3750000 0.2500000 0.4545455), wk = 0.0028409
k( 240) = ( 0.3750000 0.2500000 -0.4545455), wk = 0.0028409
k( 241) = ( 0.3750000 0.2500000 -0.3636364), wk = 0.0028409
k( 242) = ( 0.3750000 0.2500000 -0.2727273), wk = 0.0028409
k( 243) = ( 0.3750000 0.2500000 -0.1818182), wk = 0.0028409
k( 244) = ( 0.3750000 0.2500000 -0.0909091), wk = 0.0028409
k( 245) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0028409
k( 246) = ( 0.3750000 0.3750000 0.0909091), wk = 0.0028409
k( 247) = ( 0.3750000 0.3750000 0.1818182), wk = 0.0028409
k( 248) = ( 0.3750000 0.3750000 0.2727273), wk = 0.0028409
k( 249) = ( 0.3750000 0.3750000 0.3636364), wk = 0.0028409
k( 250) = ( 0.3750000 0.3750000 0.4545455), wk = 0.0028409
k( 251) = ( 0.3750000 0.3750000 -0.4545455), wk = 0.0028409
k( 252) = ( 0.3750000 0.3750000 -0.3636364), wk = 0.0028409
k( 253) = ( 0.3750000 0.3750000 -0.2727273), wk = 0.0028409
k( 254) = ( 0.3750000 0.3750000 -0.1818182), wk = 0.0028409
k( 255) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.0028409
k( 256) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0028409
k( 257) = ( 0.3750000 -0.5000000 0.0909091), wk = 0.0028409
k( 258) = ( 0.3750000 -0.5000000 0.1818182), wk = 0.0028409
k( 259) = ( 0.3750000 -0.5000000 0.2727273), wk = 0.0028409
k( 260) = ( 0.3750000 -0.5000000 0.3636364), wk = 0.0028409
k( 261) = ( 0.3750000 -0.5000000 0.4545455), wk = 0.0028409
k( 262) = ( 0.3750000 -0.5000000 -0.4545455), wk = 0.0028409
k( 263) = ( 0.3750000 -0.5000000 -0.3636364), wk = 0.0028409
k( 264) = ( 0.3750000 -0.5000000 -0.2727273), wk = 0.0028409
k( 265) = ( 0.3750000 -0.5000000 -0.1818182), wk = 0.0028409
k( 266) = ( 0.3750000 -0.5000000 -0.0909091), wk = 0.0028409
k( 267) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0028409
k( 268) = ( 0.3750000 -0.3750000 0.0909091), wk = 0.0056818
k( 269) = ( 0.3750000 -0.3750000 0.1818182), wk = 0.0056818
k( 270) = ( 0.3750000 -0.3750000 0.2727273), wk = 0.0056818
k( 271) = ( 0.3750000 -0.3750000 0.3636364), wk = 0.0056818
k( 272) = ( 0.3750000 -0.3750000 0.4545455), wk = 0.0056818
k( 273) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0028409
k( 274) = ( 0.3750000 -0.2500000 0.0909091), wk = 0.0028409
k( 275) = ( 0.3750000 -0.2500000 0.1818182), wk = 0.0028409
k( 276) = ( 0.3750000 -0.2500000 0.2727273), wk = 0.0028409
k( 277) = ( 0.3750000 -0.2500000 0.3636364), wk = 0.0028409
k( 278) = ( 0.3750000 -0.2500000 0.4545455), wk = 0.0028409
k( 279) = ( 0.3750000 -0.2500000 -0.4545455), wk = 0.0028409
k( 280) = ( 0.3750000 -0.2500000 -0.3636364), wk = 0.0028409
k( 281) = ( 0.3750000 -0.2500000 -0.2727273), wk = 0.0028409
k( 282) = ( 0.3750000 -0.2500000 -0.1818182), wk = 0.0028409
k( 283) = ( 0.3750000 -0.2500000 -0.0909091), wk = 0.0028409
k( 284) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0028409
k( 285) = ( 0.3750000 -0.1250000 0.0909091), wk = 0.0028409
k( 286) = ( 0.3750000 -0.1250000 0.1818182), wk = 0.0028409
k( 287) = ( 0.3750000 -0.1250000 0.2727273), wk = 0.0028409
k( 288) = ( 0.3750000 -0.1250000 0.3636364), wk = 0.0028409
k( 289) = ( 0.3750000 -0.1250000 0.4545455), wk = 0.0028409
k( 290) = ( 0.3750000 -0.1250000 -0.4545455), wk = 0.0028409
k( 291) = ( 0.3750000 -0.1250000 -0.3636364), wk = 0.0028409
k( 292) = ( 0.3750000 -0.1250000 -0.2727273), wk = 0.0028409
k( 293) = ( 0.3750000 -0.1250000 -0.1818182), wk = 0.0028409
k( 294) = ( 0.3750000 -0.1250000 -0.0909091), wk = 0.0028409
k( 295) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014205
k( 296) = ( -0.5000000 0.0000000 0.0909091), wk = 0.0028409
k( 297) = ( -0.5000000 0.0000000 0.1818182), wk = 0.0028409
k( 298) = ( -0.5000000 0.0000000 0.2727273), wk = 0.0028409
k( 299) = ( -0.5000000 0.0000000 0.3636364), wk = 0.0028409
k( 300) = ( -0.5000000 0.0000000 0.4545455), wk = 0.0028409
k( 301) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0028409
k( 302) = ( -0.5000000 0.1250000 0.0909091), wk = 0.0028409
k( 303) = ( -0.5000000 0.1250000 0.1818182), wk = 0.0028409
k( 304) = ( -0.5000000 0.1250000 0.2727273), wk = 0.0028409
k( 305) = ( -0.5000000 0.1250000 0.3636364), wk = 0.0028409
k( 306) = ( -0.5000000 0.1250000 0.4545455), wk = 0.0028409
k( 307) = ( -0.5000000 0.1250000 -0.4545455), wk = 0.0028409
k( 308) = ( -0.5000000 0.1250000 -0.3636364), wk = 0.0028409
k( 309) = ( -0.5000000 0.1250000 -0.2727273), wk = 0.0028409
k( 310) = ( -0.5000000 0.1250000 -0.1818182), wk = 0.0028409
k( 311) = ( -0.5000000 0.1250000 -0.0909091), wk = 0.0028409
k( 312) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0028409
k( 313) = ( -0.5000000 0.2500000 0.0909091), wk = 0.0028409
k( 314) = ( -0.5000000 0.2500000 0.1818182), wk = 0.0028409
k( 315) = ( -0.5000000 0.2500000 0.2727273), wk = 0.0028409
k( 316) = ( -0.5000000 0.2500000 0.3636364), wk = 0.0028409
k( 317) = ( -0.5000000 0.2500000 0.4545455), wk = 0.0028409
k( 318) = ( -0.5000000 0.2500000 -0.4545455), wk = 0.0028409
k( 319) = ( -0.5000000 0.2500000 -0.3636364), wk = 0.0028409
k( 320) = ( -0.5000000 0.2500000 -0.2727273), wk = 0.0028409
k( 321) = ( -0.5000000 0.2500000 -0.1818182), wk = 0.0028409
k( 322) = ( -0.5000000 0.2500000 -0.0909091), wk = 0.0028409
k( 323) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0028409
k( 324) = ( -0.5000000 0.3750000 0.0909091), wk = 0.0028409
k( 325) = ( -0.5000000 0.3750000 0.1818182), wk = 0.0028409
k( 326) = ( -0.5000000 0.3750000 0.2727273), wk = 0.0028409
k( 327) = ( -0.5000000 0.3750000 0.3636364), wk = 0.0028409
k( 328) = ( -0.5000000 0.3750000 0.4545455), wk = 0.0028409
k( 329) = ( -0.5000000 0.3750000 -0.4545455), wk = 0.0028409
k( 330) = ( -0.5000000 0.3750000 -0.3636364), wk = 0.0028409
k( 331) = ( -0.5000000 0.3750000 -0.2727273), wk = 0.0028409
k( 332) = ( -0.5000000 0.3750000 -0.1818182), wk = 0.0028409
k( 333) = ( -0.5000000 0.3750000 -0.0909091), wk = 0.0028409
k( 334) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014205
k( 335) = ( -0.5000000 -0.5000000 0.0909091), wk = 0.0028409
k( 336) = ( -0.5000000 -0.5000000 0.1818182), wk = 0.0028409
k( 337) = ( -0.5000000 -0.5000000 0.2727273), wk = 0.0028409
k( 338) = ( -0.5000000 -0.5000000 0.3636364), wk = 0.0028409
k( 339) = ( -0.5000000 -0.5000000 0.4545455), wk = 0.0028409
Dense grid: 122193 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 21349 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 154, 28)
NL pseudopotentials 0.08 Mb ( 77, 66)
Each V/rho on FFT grid 0.53 Mb ( 34992)
Each G-vector array 0.03 Mb ( 3394)
G-vector shells 0.01 Mb ( 1506)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.26 Mb ( 154, 112)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.06 Mb ( 66, 2, 28)
Arrays for rho mixing 4.27 Mb ( 34992, 8)
Initial potential from superposition of free atoms
starting charge 19.99181, renormalised to 20.00000
Starting wfc are 54 randomized atomic wfcs
total cpu time spent up to now is 18.4 secs
per-process dynamical memory: 61.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.52E-04, avg # of iterations = 3.0
total cpu time spent up to now is 79.0 secs
total energy = -119.96210677 Ry
Harris-Foulkes estimate = -120.01679890 Ry
estimated scf accuracy < 0.07982725 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-04, avg # of iterations = 3.9
total cpu time spent up to now is 116.1 secs
total energy = -119.92845029 Ry
Harris-Foulkes estimate = -120.06037964 Ry
estimated scf accuracy < 0.39763055 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-04, avg # of iterations = 3.3
total cpu time spent up to now is 149.4 secs
total energy = -119.99457802 Ry
Harris-Foulkes estimate = -119.99950638 Ry
estimated scf accuracy < 0.01382737 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.91E-05, avg # of iterations = 2.7
total cpu time spent up to now is 177.7 secs
total energy = -119.99740835 Ry
Harris-Foulkes estimate = -119.99762857 Ry
estimated scf accuracy < 0.00056796 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.84E-06, avg # of iterations = 5.2
total cpu time spent up to now is 225.6 secs
total energy = -119.99781565 Ry
Harris-Foulkes estimate = -119.99782940 Ry
estimated scf accuracy < 0.00003923 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.96E-07, avg # of iterations = 3.7
total cpu time spent up to now is 259.0 secs
total energy = -119.99782561 Ry
Harris-Foulkes estimate = -119.99782611 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 4.9
total cpu time spent up to now is 295.3 secs
total energy = -119.99782710 Ry
Harris-Foulkes estimate = -119.99782719 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 4.5
total cpu time spent up to now is 334.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2633 PWs) bands (ev):
0.2484 0.2484 0.4264 0.4264 1.1528 1.1528 1.1970 1.1970
1.4963 1.4963 2.2990 2.2990 6.0970 6.0970 7.1618 7.1618
8.0593 8.0593 9.2641 9.2641 10.3239 10.3239 11.0874 11.0874
11.6524 11.6525 11.7118 11.7118
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2876 ( 2667 PWs) bands (ev):
0.3076 0.3076 0.4621 0.4621 1.1480 1.1480 1.1736 1.1736
1.4455 1.4455 2.5766 2.5766 6.4335 6.4335 7.2882 7.2882
8.2992 8.2992 9.4333 9.4333 10.0631 10.0631 10.7369 10.7369
11.4078 11.4078 12.2019 12.2019
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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5752 ( 2679 PWs) bands (ev):
0.4422 0.4422 0.5111 0.5111 1.1187 1.1187 1.1745 1.1745
1.3054 1.3054 3.3962 3.3962 7.2961 7.2961 7.6015 7.6015
8.9327 8.9327 9.7819 9.7819 9.8883 9.8883 10.4612 10.4612
10.8568 10.8568 11.8079 11.8079
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 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 0.8628 ( 2652 PWs) bands (ev):
0.4845 0.4845 0.5091 0.5091 1.1073 1.1073 1.2021 1.2021
1.2439 1.2439 4.6363 4.6363 7.9180 7.9180 8.0401 8.0401
9.3380 9.3380 9.7149 9.7149 9.9250 9.9250 10.1664 10.1664
10.9273 10.9273 11.3457 11.3457
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 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 1.1504 ( 2664 PWs) bands (ev):
0.3976 0.3976 0.4464 0.4464 0.9586 0.9586 1.2602 1.2602
1.4874 1.4874 5.9701 5.9701 7.6882 7.6882 7.9654 7.9654
9.0329 9.0329 9.1420 9.1420 9.8899 9.8899 10.5938 10.5938
11.7200 11.7200 12.2386 12.2392
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 1.4379 ( 2674 PWs) bands (ev):
0.2997 0.2997 0.4086 0.4086 0.8794 0.8794 1.2769 1.2769
1.7083 1.7083 6.8550 6.8550 7.1766 7.1766 7.6641 7.6641
8.6823 8.6823 8.7816 8.7816 10.8028 10.8028 11.4877 11.4877
11.5714 11.5714 12.6849 12.6849
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 0.1977 ( 2677 PWs) bands (ev):
0.2943 0.2943 0.4644 0.4644 1.1447 1.1447 1.1806 1.1806
1.4535 1.4535 2.5735 2.5735 6.3179 6.3179 7.3269 7.3269
8.2876 8.2876 9.4312 9.4312 10.0159 10.0159 10.6987 10.6987
11.6850 11.6851 11.9717 11.9717
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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 0.4853 ( 2673 PWs) bands (ev):
0.3830 0.3830 0.5119 0.5119 1.1315 1.1315 1.1700 1.1700
1.3617 1.3617 3.2300 3.2300 6.9510 6.9510 7.5536 7.5536
8.7903 8.7903 9.6420 9.6421 9.7966 9.7966 10.3061 10.3061
11.3167 11.3167 11.9701 11.9706
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 0.7729 ( 2663 PWs) bands (ev):
0.4783 0.4783 0.5045 0.5045 1.1281 1.1281 1.1661 1.1661
1.2756 1.2756 4.3670 4.3670 7.6170 7.6170 7.9890 7.9890
9.0943 9.0943 9.5946 9.5946 9.9516 9.9516 10.4747 10.4747
10.8369 10.8369 11.0548 11.0548
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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 1.0605 ( 2662 PWs) bands (ev):
0.4352 0.4352 0.4701 0.4701 1.0127 1.0127 1.2342 1.2342
1.3917 1.3917 5.7215 5.7215 7.8686 7.8686 8.0395 8.0395
8.7760 8.7760 8.8526 8.8526 10.2256 10.2256 10.7641 10.7641
11.2219 11.2219 11.2558 11.2558
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 1.3481 ( 2675 PWs) bands (ev):
0.3460 0.3460 0.4251 0.4251 0.9156 0.9156 1.2696 1.2696
1.6046 1.6046 6.7210 6.7210 7.3838 7.3838 7.8670 7.8670
8.2169 8.2169 8.8008 8.8008 10.4799 10.4799 11.4801 11.4801
11.6949 11.6949 12.4884 12.4884
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084 1.6357 ( 2677 PWs) bands (ev):
0.3149 0.3149 0.4147 0.4147 0.8910 0.8910 1.2754 1.2754
1.6758 1.6758 6.9514 6.9514 7.2057 7.2057 7.7461 7.7461
8.1196 8.1196 8.7808 8.7808 10.9507 10.9507 11.6156 11.6156
11.9352 11.9352 12.5973 12.5973
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084-1.2402 ( 2677 PWs) bands (ev):
0.3783 0.3783 0.4378 0.4378 0.9445 0.9445 1.2614 1.2614
1.5301 1.5301 6.4296 6.4296 7.5834 7.5834 7.9508 7.9508
8.3545 8.3545 8.8137 8.8137 10.2583 10.2583 11.1951 11.1951
11.5763 11.5763 12.0815 12.0815
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084-0.9526 ( 2661 PWs) bands (ev):
0.4615 0.4615 0.4901 0.4901 1.0617 1.0617 1.2060 1.2060
1.3253 1.3253 5.2176 5.2176 7.8129 7.8129 8.1533 8.1533
8.9093 8.9093 9.1065 9.1065 10.2896 10.2896 10.6333 10.6333
10.8574 10.8574 11.0013 11.0013
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084-0.6651 ( 2662 PWs) bands (ev):
0.4529 0.4529 0.5134 0.5134 1.1288 1.1288 1.1723 1.1723
1.2902 1.2902 3.8954 3.8954 7.4209 7.4209 7.7949 7.7949
9.0946 9.0946 9.6905 9.6905 9.8131 9.8131 10.3329 10.3329
11.0011 11.0012 11.3785 11.3785
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084-0.3775 ( 2678 PWs) bands (ev):
0.3421 0.3421 0.4981 0.4981 1.1357 1.1357 1.1726 1.1726
1.4039 1.4039 2.9206 2.9206 6.6699 6.6699 7.4484 7.4484
8.5671 8.5671 9.6113 9.6113 9.7929 9.7929 10.4177 10.4177
11.5002 11.5002 12.2471 12.2472
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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2084-0.0899 ( 2671 PWs) bands (ev):
0.2804 0.2804 0.4490 0.4490 1.1494 1.1494 1.1834 1.1834
1.4683 1.4683 2.4696 2.4696 6.2050 6.2050 7.2895 7.2895
8.1992 8.1992 9.3635 9.3635 10.1508 10.1508 10.8461 10.8461
11.5766 11.5766 11.9342 11.9342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 0.3954 ( 2682 PWs) bands (ev):
0.3558 0.3558 0.5151 0.5151 1.1443 1.1443 1.1699 1.1699
1.3812 1.3812 3.3894 3.3894 6.7754 6.7754 7.6550 7.6550
8.8685 8.8685 9.3976 9.3976 9.8811 9.8811 10.0719 10.0719
11.6859 11.6859 11.9982 11.9982
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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 0.6830 ( 2670 PWs) bands (ev):
0.4210 0.4210 0.4893 0.4893 1.1252 1.1252 1.1840 1.1840
1.3465 1.3465 4.3910 4.3910 7.2135 7.2135 7.8174 7.8174
9.1101 9.1101 9.4750 9.4750 9.5070 9.5070 10.1309 10.1309
11.3635 11.3635 11.4117 11.4117
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 0.9159 0.9159 0.5103 0.5103 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 0.9706 ( 2668 PWs) bands (ev):
0.4440 0.4440 0.4817 0.4817 1.0635 1.0635 1.1919 1.1919
1.3641 1.3641 5.7051 5.7051 7.3026 7.3026 8.2115 8.2115
8.5824 8.5824 8.9049 8.9049 10.0828 10.0828 10.2824 10.2824
10.9034 10.9034 11.3374 11.3374
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 1.2582 ( 2668 PWs) bands (ev):
0.4118 0.4118 0.4595 0.4595 0.9900 0.9900 1.2402 1.2402
1.4449 1.4449 6.4486 6.4486 7.5360 7.5360 7.9423 7.9423
8.2659 8.2659 8.5299 8.5299 10.2722 10.2722 11.2150 11.2150
11.2765 11.2765 11.7744 11.7744
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 1.5458 ( 2678 PWs) bands (ev):
0.3850 0.3850 0.4429 0.4429 0.9483 0.9483 1.2643 1.2643
1.5208 1.5208 6.3679 6.3679 7.4419 7.4419 7.9663 7.9663
8.1456 8.1456 8.7247 8.7247 10.5563 10.5563 11.7829 11.7829
11.9143 11.9143 12.4899 12.4900
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 1.8334 ( 2671 PWs) bands (ev):
0.4034 0.4034 0.4520 0.4520 0.9743 0.9743 1.2504 1.2504
1.4707 1.4707 6.4432 6.4432 7.5600 7.5600 7.9179 7.9179
8.2034 8.2034 8.5835 8.5835 10.3245 10.3245 11.4135 11.4135
11.5214 11.5214 11.9361 11.9362
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168-1.0425 ( 2663 PWs) bands (ev):
0.4353 0.4353 0.4821 0.4821 1.0457 1.0457 1.2005 1.2005
1.3789 1.3789 6.0081 6.0081 7.3149 7.3149 8.2714 8.2714
8.4051 8.4051 8.7332 8.7332 10.1923 10.1923 10.4466 10.4466
10.8919 10.8919 11.4123 11.4123
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168-0.7549 ( 2664 PWs) bands (ev):
0.4410 0.4410 0.4784 0.4784 1.1107 1.1107 1.1872 1.1872
1.3439 1.3439 4.7054 4.7054 7.2666 7.2666 7.9092 7.9092
9.0532 9.0532 9.3649 9.3649 9.6073 9.6073 10.1450 10.1450
11.2179 11.2179 11.3279 11.3279
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 0.0007 0.0007 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168-0.4673 ( 2678 PWs) bands (ev):
0.3668 0.3668 0.5135 0.5135 1.1504 1.1504 1.1668 1.1668
1.3722 1.3722 3.5950 3.5950 6.8971 6.8971 7.6742 7.6742
8.9786 8.9786 9.3497 9.3497 9.8288 9.8288 10.0528 10.0528
11.6522 11.6522 11.8661 11.8661
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168-0.1797 ( 2679 PWs) bands (ev):
0.3489 0.3489 0.4980 0.4980 1.1339 1.1339 1.1712 1.1712
1.3980 1.3980 2.9745 2.9745 6.4895 6.4895 7.6323 7.6323
8.5883 8.5883 9.5844 9.5844 9.8441 9.8441 10.4540 10.4540
11.3948 11.3948 12.2120 12.2122
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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4168 0.1078 ( 2676 PWs) bands (ev):
0.3520 0.3520 0.4896 0.4896 1.1350 1.1350 1.1687 1.1687
1.4002 1.4002 2.9053 2.9053 6.4367 6.4367 7.6313 7.6313
8.5356 8.5356 9.5844 9.5844 9.9013 9.9013 10.5837 10.5837
11.2297 11.2297 12.2266 12.2267
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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 0.5932 ( 2667 PWs) bands (ev):
0.3899 0.3899 0.4715 0.4715 1.1290 1.1290 1.1965 1.1965
1.3847 1.3847 4.6729 4.6729 7.0391 7.0391 7.7775 7.7775
9.0107 9.0107 9.2494 9.2494 9.4523 9.4523 10.0818 10.0818
11.4549 11.4549 11.5573 11.5574
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 0.9830 0.9830 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 0.8807 ( 2665 PWs) bands (ev):
0.4313 0.4313 0.4412 0.4412 1.0879 1.0879 1.2056 1.2056
1.3919 1.3919 5.8319 5.8319 6.6953 6.6953 8.0123 8.0123
8.5529 8.5529 9.3463 9.3463 9.5862 9.5862 9.8164 9.8164
11.1864 11.1865 11.5165 11.5165
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 0.0031 0.0031 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 1.1683 ( 2670 PWs) bands (ev):
0.4398 0.4398 0.4818 0.4818 1.0602 1.0602 1.1937 1.1937
1.3693 1.3693 5.8202 5.8202 7.4002 7.4002 8.1870 8.1870
8.3756 8.3756 8.8370 8.8370 9.8150 9.8150 10.3283 10.3283
11.0765 11.0765 11.6593 11.6593
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 1.4559 ( 2669 PWs) bands (ev):
0.4566 0.4566 0.4857 0.4857 1.0422 1.0422 1.2291 1.2291
1.3380 1.3380 5.4057 5.4057 7.5893 7.5893 8.3243 8.3243
8.6876 8.6876 8.7840 8.7840 10.0931 10.0931 11.1947 11.1947
11.4508 11.4508 11.5791 11.5791
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 1.7435 ( 2670 PWs) bands (ev):
0.4551 0.4551 0.4863 0.4863 1.0442 1.0442 1.2234 1.2234
1.3414 1.3414 5.4370 5.4370 7.6077 7.6077 8.3312 8.3312
8.6449 8.6449 8.7520 8.7520 10.0690 10.0690 11.1073 11.1074
11.3715 11.3715 11.5976 11.5976
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 2.0311 ( 2668 PWs) bands (ev):
0.4380 0.4380 0.4784 0.4784 1.0623 1.0623 1.1935 1.1935
1.3730 1.3730 5.8873 5.8873 7.2673 7.2673 8.1934 8.1934
8.3658 8.3658 8.8891 8.8891 9.7839 9.7839 10.2165 10.2165
11.0762 11.0762 11.6518 11.6518
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252-0.8448 ( 2662 PWs) bands (ev):
0.4250 0.4250 0.4423 0.4423 1.0933 1.0933 1.2067 1.2067
1.3932 1.3932 5.6917 5.6917 6.7407 6.7407 7.9680 7.9680
8.6015 8.6015 9.3829 9.3829 9.5301 9.5301 9.8571 9.8571
11.2126 11.2127 11.4993 11.4993
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 0.9999 0.9999 0.1603 0.1603 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252-0.5572 ( 2673 PWs) bands (ev):
0.3885 0.3885 0.4769 0.4769 1.1326 1.1326 1.1927 1.1927
1.3807 1.3807 4.5446 4.5446 7.0475 7.0475 7.7842 7.7842
9.0574 9.0574 9.2514 9.2514 9.4407 9.4407 10.0924 10.0924
11.4900 11.4900 11.5767 11.5767
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 0.9927 0.9927 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252-0.2696 ( 2668 PWs) bands (ev):
0.4137 0.4137 0.5123 0.5123 1.1341 1.1341 1.1696 1.1696
1.3302 1.3302 3.7768 3.7768 6.8961 6.8961 8.0167 8.0167
9.0170 9.0170 9.3922 9.3922 9.8150 9.8150 10.1991 10.1991
11.3568 11.3568 11.6865 11.6865
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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 0.0180 ( 2680 PWs) bands (ev):
0.4495 0.4495 0.5115 0.5115 1.1173 1.1173 1.1753 1.1753
1.2959 1.2959 3.5344 3.5344 6.7936 6.7936 8.1237 8.1237
8.9754 8.9754 9.6361 9.6361 9.8382 9.8382 10.6065 10.6065
10.8574 10.8574 11.7788 11.7789
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.6252 0.3056 ( 2670 PWs) bands (ev):
0.4077 0.4077 0.5098 0.5098 1.1372 1.1372 1.1698 1.1698
1.3375 1.3375 3.8454 3.8454 6.9212 6.9212 7.9866 7.9866
9.0320 9.0320 9.3614 9.3614 9.7666 9.7666 10.1657 10.1657
11.4194 11.4195 11.6751 11.6752
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336-0.7909 ( 2664 PWs) bands (ev):
0.3999 0.3999 0.4353 0.4353 1.1039 1.1039 1.2147 1.2147
1.4119 1.4119 5.9536 5.9536 6.4048 6.4048 8.0353 8.0353
8.3153 8.3153 9.2887 9.2887 9.7691 9.7691 9.8046 9.8046
11.2511 11.2511 11.4361 11.4362
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336-0.5033 ( 2662 PWs) bands (ev):
0.4293 0.4293 0.4561 0.4561 1.1006 1.1006 1.1988 1.1988
1.3746 1.3746 5.1717 5.1717 7.1477 7.1477 8.0203 8.0203
8.6457 8.6457 9.3343 9.3343 9.3879 9.3879 10.0387 10.0387
11.2779 11.2779 11.5108 11.5108
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 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336-0.2157 ( 2662 PWs) bands (ev):
0.4770 0.4770 0.5010 0.5010 1.1220 1.1220 1.1682 1.1682
1.2840 1.2840 4.5372 4.5372 7.3093 7.3093 8.4017 8.4017
8.9621 8.9621 9.2665 9.2665 9.6809 9.6809 10.5593 10.5594
11.2045 11.2046 11.3206 11.3206
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336 0.0719 ( 2664 PWs) bands (ev):
0.4884 0.4884 0.5157 0.5157 1.1446 1.1446 1.1624 1.1624
1.2399 1.2399 4.3998 4.3998 7.2713 7.2713 8.4483 8.4483
9.1854 9.1854 9.3016 9.3016 9.7564 9.7564 10.7731 10.7731
11.1490 11.1490 11.3561 11.3561
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336 0.3595 ( 2660 PWs) bands (ev):
0.4556 0.4556 0.4781 0.4781 1.1052 1.1052 1.1830 1.1830
1.3331 1.3331 4.8011 4.8011 7.3196 7.3196 8.2045 8.2045
8.8292 8.8292 9.2155 9.2155 9.5105 9.5105 10.2725 10.2725
11.2494 11.2494 11.4333 11.4333
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 0.4465 0.4465 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.8336 0.6471 ( 2661 PWs) bands (ev):
0.4080 0.4080 0.4408 0.4408 1.1024 1.1024 1.2105 1.2105
1.4022 1.4022 5.6144 5.6144 6.7466 6.7466 8.0033 8.0033
8.4241 8.4241 9.3144 9.3144 9.5837 9.5837 9.9023 9.9023
11.2646 11.2646 11.4811 11.4811
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 0.0037 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 0.1977 ( 2677 PWs) bands (ev):
0.2943 0.2943 0.4644 0.4644 1.1447 1.1447 1.1806 1.1806
1.4535 1.4535 2.5735 2.5735 6.3179 6.3179 7.3269 7.3269
8.2876 8.2876 9.4312 9.4312 10.0159 10.0159 10.6987 10.6987
11.6851 11.6851 11.9717 11.9718
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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 0.4853 ( 2673 PWs) bands (ev):
0.3830 0.3830 0.5119 0.5119 1.1315 1.1315 1.1700 1.1700
1.3617 1.3617 3.2300 3.2300 6.9510 6.9510 7.5536 7.5536
8.7903 8.7903 9.6420 9.6420 9.7966 9.7966 10.3061 10.3061
11.3166 11.3167 11.9695 11.9700
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 0.7729 ( 2663 PWs) bands (ev):
0.4783 0.4783 0.5045 0.5045 1.1281 1.1281 1.1661 1.1661
1.2756 1.2756 4.3670 4.3670 7.6170 7.6170 7.9890 7.9890
9.0943 9.0943 9.5946 9.5946 9.9516 9.9516 10.4747 10.4747
10.8369 10.8370 11.0548 11.0548
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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 1.0605 ( 2662 PWs) bands (ev):
0.4352 0.4352 0.4701 0.4701 1.0127 1.0127 1.2342 1.2342
1.3917 1.3917 5.7215 5.7215 7.8686 7.8686 8.0395 8.0395
8.7760 8.7760 8.8526 8.8526 10.2256 10.2256 10.7641 10.7641
11.2219 11.2219 11.2558 11.2558
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 1.3481 ( 2675 PWs) bands (ev):
0.3460 0.3460 0.4251 0.4251 0.9156 0.9156 1.2696 1.2696
1.6046 1.6046 6.7210 6.7210 7.3838 7.3838 7.8670 7.8670
8.2169 8.2169 8.8008 8.8008 10.4799 10.4799 11.4801 11.4801
11.6949 11.6949 12.4884 12.4884
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668 1.6357 ( 2677 PWs) bands (ev):
0.3149 0.3149 0.4147 0.4147 0.8910 0.8910 1.2754 1.2754
1.6758 1.6758 6.9514 6.9514 7.2057 7.2057 7.7461 7.7461
8.1196 8.1196 8.7808 8.7808 10.9507 10.9507 11.6156 11.6156
11.9352 11.9352 12.5973 12.5973
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668-1.2402 ( 2677 PWs) bands (ev):
0.3783 0.3783 0.4378 0.4378 0.9445 0.9445 1.2614 1.2614
1.5301 1.5301 6.4296 6.4296 7.5834 7.5834 7.9508 7.9508
8.3545 8.3545 8.8137 8.8137 10.2583 10.2583 11.1951 11.1951
11.5763 11.5763 12.0814 12.0815
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668-0.9526 ( 2661 PWs) bands (ev):
0.4615 0.4615 0.4901 0.4901 1.0617 1.0617 1.2060 1.2060
1.3253 1.3253 5.2176 5.2176 7.8129 7.8129 8.1533 8.1533
8.9093 8.9093 9.1065 9.1065 10.2896 10.2896 10.6333 10.6333
10.8574 10.8574 11.0013 11.0013
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668-0.6651 ( 2662 PWs) bands (ev):
0.4529 0.4529 0.5134 0.5134 1.1288 1.1288 1.1723 1.1723
1.2902 1.2902 3.8954 3.8954 7.4209 7.4209 7.7949 7.7949
9.0946 9.0946 9.6905 9.6905 9.8131 9.8131 10.3329 10.3329
11.0011 11.0012 11.3784 11.3785
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668-0.3775 ( 2678 PWs) bands (ev):
0.3421 0.3421 0.4981 0.4981 1.1357 1.1357 1.1726 1.1726
1.4039 1.4039 2.9206 2.9206 6.6699 6.6699 7.4484 7.4484
8.5671 8.5671 9.6113 9.6113 9.7929 9.7929 10.4177 10.4177
11.5002 11.5003 12.2473 12.2475
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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.1668-0.0899 ( 2671 PWs) bands (ev):
0.2804 0.2804 0.4490 0.4490 1.1494 1.1494 1.1834 1.1834
1.4683 1.4683 2.4696 2.4696 6.2050 6.2050 7.2895 7.2895
8.1992 8.1992 9.3635 9.3635 10.1508 10.1508 10.8461 10.8461
11.5766 11.5766 11.9342 11.9342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 0.3954 ( 2682 PWs) bands (ev):
0.3549 0.3549 0.4834 0.4834 1.1364 1.1364 1.1665 1.1665
1.4012 1.4012 2.8665 2.8665 6.4065 6.4065 7.6312 7.6312
8.5054 8.5054 9.5745 9.5745 9.9544 9.9544 10.6930 10.6930
11.0908 11.0908 12.2340 12.2340
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 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 0.6830 ( 2664 PWs) bands (ev):
0.4799 0.4799 0.5169 0.5169 1.1276 1.1276 1.1797 1.1797
1.2472 1.2472 3.8514 3.8514 7.2866 7.2866 8.0769 8.0769
9.1828 9.1828 9.6779 9.6779 9.8363 9.8363 10.6502 10.6502
10.7160 10.7160 11.4804 11.4804
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 0.9706 ( 2658 PWs) bands (ev):
0.4638 0.4638 0.4861 0.4861 1.0462 1.0462 1.2359 1.2359
1.3148 1.3148 5.1747 5.1747 7.8193 7.8193 8.1694 8.1694
9.0705 9.0705 9.4647 9.4647 9.7311 9.7311 10.6165 10.6166
11.3329 11.3329 11.5337 11.5338
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 0.9589 0.9589 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 1.2582 ( 2687 PWs) bands (ev):
0.3538 0.3538 0.4287 0.4287 0.9200 0.9200 1.2691 1.2691
1.5873 1.5873 6.4211 6.4211 7.4383 7.4383 7.8683 7.8683
8.5002 8.5002 9.4358 9.4358 9.7537 9.7537 11.3077 11.3077
11.8727 11.8727 12.5497 12.5498
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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 1.5458 ( 2686 PWs) bands (ev):
0.2860 0.2860 0.4037 0.4037 0.8701 0.8701 1.2784 1.2784
1.7389 1.7389 6.9828 6.9828 7.1025 7.1025 7.6678 7.6678
8.2205 8.2205 9.2614 9.2614 10.6431 10.6431 11.3675 11.3675
12.2993 12.2993 12.4260 12.4260
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 1.8334 ( 2683 PWs) bands (ev):
0.3282 0.3282 0.4191 0.4191 0.9002 0.9002 1.2731 1.2731
1.6444 1.6444 6.6444 6.6444 7.3110 7.3110 7.7937 7.7937
8.3926 8.3926 9.3694 9.3694 9.9780 9.9780 11.4290 11.4290
11.9698 11.9698 12.5433 12.5434
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416-1.0425 ( 2659 PWs) bands (ev):
0.4413 0.4413 0.4689 0.4689 1.0085 1.0085 1.2477 1.2477
1.3813 1.3813 5.5173 5.5173 7.8064 7.8064 8.0921 8.0921
8.9194 8.9194 9.4441 9.4441 9.6713 9.6713 10.7273 10.7273
11.6426 11.6427 11.6655 11.6655
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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416-0.7549 ( 2666 PWs) bands (ev):
0.4899 0.4899 0.5179 0.5179 1.1493 1.1493 1.1646 1.1646
1.2283 1.2283 4.1612 4.1612 7.4835 7.4835 8.1647 8.1647
9.2901 9.2901 9.6297 9.6297 9.8055 9.8055 10.6706 10.6706
10.7417 10.7417 11.3436 11.3436
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416-0.4673 ( 2679 PWs) bands (ev):
0.3904 0.3904 0.4965 0.4965 1.1268 1.1268 1.1676 1.1676
1.3656 1.3656 3.0689 3.0689 6.6148 6.6148 7.7402 7.7402
8.6662 8.6662 9.6754 9.6754 9.8599 9.8599 10.6576 10.6576
10.9426 10.9426 12.1566 12.1569
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416-0.1797 ( 2678 PWs) bands (ev):
0.2719 0.2719 0.4407 0.4407 1.1506 1.1506 1.1860 1.1860
1.4762 1.4762 2.4573 2.4573 5.9473 5.9473 7.3899 7.3899
8.1616 8.1616 9.3261 9.3261 10.3032 10.3032 10.9433 10.9433
11.4691 11.4691 11.8323 11.8323
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0416 0.1078 ( 2675 PWs) bands (ev):
0.2567 0.2567 0.4310 0.4310 1.1517 1.1517 1.1927 1.1927
1.4889 1.4889 2.3891 2.3891 5.8656 5.8656 7.3473 7.3473
8.1020 8.1020 9.2801 9.2801 10.4043 10.4043 11.0354 11.0354
11.5398 11.5398 11.6938 11.6939
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 0.5932 ( 2673 PWs) bands (ev):
0.4265 0.4265 0.5145 0.5145 1.1273 1.1273 1.1709 1.1709
1.3163 1.3163 3.6647 3.6647 6.8514 6.8514 8.0668 8.0668
8.9944 8.9944 9.4663 9.4663 9.8675 9.8675 10.3013 10.3013
11.2096 11.2097 11.7119 11.7119
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 0.9539 0.9539 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 0.8807 ( 2670 PWs) bands (ev):
0.4740 0.4740 0.4988 0.4988 1.0945 1.0945 1.1849 1.1849
1.2962 1.2962 4.9053 4.9053 7.5953 7.5953 8.3173 8.3173
8.9160 8.9160 9.1325 9.1325 9.9725 9.9725 10.7347 10.7347
11.0578 11.0579 11.0845 11.0845
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 1.1683 ( 2672 PWs) bands (ev):
0.4024 0.4024 0.4499 0.4499 0.9697 0.9697 1.2533 1.2533
1.4742 1.4742 6.2280 6.2280 7.6313 7.6313 8.0303 8.0303
8.3684 8.3684 8.8100 8.8100 10.0910 10.0910 11.4220 11.4220
11.5244 11.5244 11.7649 11.7651
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 1.4559 ( 2675 PWs) bands (ev):
0.3229 0.3229 0.4171 0.4171 0.8970 0.8970 1.2740 1.2740
1.6571 1.6571 6.8759 6.8759 7.2372 7.2372 7.8618 7.8618
7.9789 7.9789 9.1940 9.1940 10.1967 10.1967 11.7306 11.7306
12.3071 12.3071 12.4807 12.4808
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 1.7435 ( 2680 PWs) bands (ev):
0.3293 0.3293 0.4192 0.4192 0.9020 0.9020 1.2729 1.2729
1.6426 1.6426 6.8506 6.8506 7.2628 7.2628 7.8675 7.8675
8.0049 8.0049 9.1617 9.1617 10.1482 10.1482 11.7287 11.7287
12.3356 12.3356 12.3863 12.3863
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 2.0311 ( 2671 PWs) bands (ev):
0.4140 0.4140 0.4565 0.4565 0.9835 0.9835 1.2480 1.2480
1.4459 1.4459 6.0811 6.0811 7.6826 7.6826 8.0674 8.0674
8.4476 8.4476 8.7829 8.7829 10.1090 10.1090 11.3123 11.3123
11.4369 11.4369 11.6308 11.6309
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501-0.8448 ( 2667 PWs) bands (ev):
0.4783 0.4783 0.5007 0.5007 1.1089 1.1089 1.1755 1.1755
1.2862 1.2862 4.7352 4.7352 7.5297 7.5297 8.3099 8.3099
8.9672 8.9672 9.2311 9.2311 9.9035 9.9035 10.6727 10.6727
11.0524 11.0524 11.1042 11.1042
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501-0.5572 ( 2674 PWs) bands (ev):
0.4121 0.4121 0.5142 0.5142 1.1277 1.1277 1.1701 1.1701
1.3311 1.3311 3.5354 3.5354 6.7409 6.7409 8.0184 8.0184
8.9326 8.9326 9.4770 9.4770 9.8885 9.8885 10.2938 10.2938
11.2399 11.2400 11.8219 11.8220
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 0.9038 0.9038 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501-0.2696 ( 2685 PWs) bands (ev):
0.3094 0.3094 0.4763 0.4763 1.1383 1.1383 1.1774 1.1774
1.4368 1.4368 2.7740 2.7740 5.9902 5.9902 7.6615 7.6615
8.3932 8.3932 9.4666 9.4666 10.0463 10.0463 10.6359 10.6359
11.5408 11.5408 11.9130 11.9130
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 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 0.0180 ( 2677 PWs) bands (ev):
0.2768 0.2768 0.4429 0.4429 1.1494 1.1494 1.1838 1.1838
1.4718 1.4718 2.5397 2.5397 5.7259 5.7259 7.5345 7.5345
8.1899 8.1899 9.3353 9.3353 10.3856 10.3856 10.9580 10.9580
11.3591 11.3591 11.7840 11.7840
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2501 0.3056 ( 2681 PWs) bands (ev):
0.3191 0.3191 0.4833 0.4833 1.1363 1.1363 1.1757 1.1757
1.4269 1.4269 2.8410 2.8410 6.0628 6.0628 7.6968 7.6968
8.4486 8.4486 9.4952 9.4952 9.9879 9.9879 10.5800 10.5800
11.5064 11.5065 11.9900 11.9900
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 0.7118 0.7118 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 0.7909 ( 2665 PWs) bands (ev):
0.4492 0.4492 0.4721 0.4721 1.1030 1.1030 1.1871 1.1871
1.3444 1.3444 4.8847 4.8847 7.3009 7.3009 8.1451 8.1451
8.7953 8.7953 9.2251 9.2251 9.4726 9.4726 10.2051 10.2051
11.2604 11.2604 11.4611 11.4611
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 0.9289 0.9289 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 1.0785 ( 2664 PWs) bands (ev):
0.4310 0.4310 0.4805 0.4805 1.0365 1.0365 1.2067 1.2067
1.3877 1.3877 6.1471 6.1471 7.3668 7.3668 8.2219 8.2219
8.3074 8.3074 8.6521 8.6521 10.1265 10.1265 10.5668 10.5668
10.9574 10.9574 11.6930 11.6932
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 1.3661 ( 2668 PWs) bands (ev):
0.3988 0.3988 0.4485 0.4485 0.9668 0.9668 1.2542 1.2542
1.4828 1.4828 6.3531 6.3531 7.5624 7.5624 8.0265 8.0265
8.2510 8.2510 8.7306 8.7306 10.1471 10.1471 11.5043 11.5043
11.6096 11.6096 11.9195 11.9196
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 1.6536 ( 2676 PWs) bands (ev):
0.3856 0.3856 0.4422 0.4422 0.9487 0.9487 1.2631 1.2631
1.5172 1.5172 6.2613 6.2613 7.5218 7.5218 7.9710 7.9710
8.3189 8.3189 9.0306 9.0306 10.0580 10.0580 11.6414 11.6414
12.0295 12.0296 12.1213 12.1213
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 1.9412 ( 2665 PWs) bands (ev):
0.4158 0.4158 0.4639 0.4639 0.9986 0.9986 1.2339 1.2339
1.4320 1.4320 6.4210 6.4210 7.4628 7.4628 8.1167 8.1167
8.2288 8.2288 8.5329 8.5329 10.2419 10.2419 11.0333 11.0333
11.1494 11.1494 11.8483 11.8484
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 2.2288 ( 2673 PWs) bands (ev):
0.4476 0.4476 0.4796 0.4796 1.0719 1.0719 1.1898 1.1898
1.3581 1.3581 5.5427 5.5427 7.4006 7.4006 8.2336 8.2336
8.4838 8.4838 8.9524 8.9524 9.7943 9.7943 10.2807 10.2807
11.0659 11.0659 11.5211 11.5211
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585-0.6471 ( 2670 PWs) bands (ev):
0.4103 0.4103 0.4920 0.4920 1.1316 1.1316 1.1791 1.1791
1.3493 1.3493 4.2825 4.2825 7.0154 7.0154 8.0884 8.0884
9.0057 9.0057 9.2729 9.2729 9.4601 9.4601 10.1675 10.1675
11.4787 11.4787 11.6033 11.6033
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 0.9702 0.9702 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585-0.3595 ( 2681 PWs) bands (ev):
0.3516 0.3516 0.5116 0.5116 1.1377 1.1377 1.1703 1.1703
1.3844 1.3844 3.3888 3.3888 6.3225 6.3225 7.9857 7.9857
8.8127 8.8127 9.3294 9.3294 9.9632 9.9632 10.1294 10.1295
11.6476 11.6477 12.1611 12.1611
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585-0.0719 ( 2681 PWs) bands (ev):
0.3532 0.3532 0.4843 0.4843 1.1326 1.1326 1.1673 1.1673
1.4005 1.4005 2.9967 2.9967 5.9439 5.9439 7.9278 7.9278
8.5251 8.5251 9.5925 9.5925 9.9682 9.9682 10.7346 10.7346
11.0912 11.0912 12.0243 12.0246
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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 0.2157 ( 2685 PWs) bands (ev):
0.3474 0.3474 0.5001 0.5001 1.1305 1.1305 1.1715 1.1715
1.3958 1.3958 3.1275 3.1275 6.0749 6.0749 7.9444 7.9444
8.6322 8.6322 9.5046 9.5046 9.9360 9.9360 10.4279 10.4279
11.4335 11.4335 12.0443 12.0445
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 0.5536 0.5536 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.4585 0.5033 ( 2680 PWs) bands (ev):
0.3735 0.3735 0.5080 0.5080 1.1496 1.1496 1.1646 1.1646
1.3666 1.3666 3.7771 3.7771 6.6551 6.6551 8.0418 8.0418
8.9899 8.9899 9.2057 9.2057 9.7630 9.7630 10.0942 10.0942
11.6296 11.6296 11.8929 11.8929
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-0.5932 ( 2665 PWs) bands (ev):
0.4347 0.4347 0.4566 0.4566 1.0740 1.0740 1.1999 1.1999
1.3857 1.3857 6.0674 6.0674 6.7412 6.7412 8.1373 8.1373
8.4274 8.4274 9.1615 9.1615 9.7347 9.7347 9.8242 9.8242
11.1220 11.1220 11.5834 11.5834
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-0.3056 ( 2666 PWs) bands (ev):
0.4469 0.4469 0.4860 0.4860 1.0536 1.0536 1.2005 1.2005
1.3574 1.3574 5.5996 5.5996 7.5965 7.5965 8.2900 8.2900
8.5101 8.5101 8.8086 8.8086 10.1418 10.1418 10.6405 10.6405
10.9239 10.9239 11.3433 11.3433
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-0.0180 ( 2666 PWs) bands (ev):
0.4588 0.4588 0.4826 0.4826 1.0372 1.0372 1.2391 1.2391
1.3311 1.3311 5.2890 5.2890 7.7316 7.7316 8.2143 8.2143
8.9102 8.9102 9.2219 9.2219 9.8732 9.8732 10.9424 10.9424
11.4080 11.4080 11.5814 11.5814
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004 0.2696 ( 2664 PWs) bands (ev):
0.4492 0.4492 0.4862 0.4862 1.0511 1.0511 1.2053 1.2053
1.3532 1.3532 5.5340 5.5340 7.6599 7.6599 8.2829 8.2829
8.5793 8.5793 8.8114 8.8114 10.1568 10.1568 10.7548 10.7548
10.9597 10.9597 11.2933 11.2933
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004 0.5572 ( 2666 PWs) bands (ev):
0.4351 0.4351 0.4630 0.4630 1.0703 1.0703 1.1977 1.1977
1.3830 1.3830 6.0761 6.0761 6.7933 6.7933 8.1516 8.1516
8.4462 8.4462 9.0974 9.0974 9.8079 9.8079 9.8563 9.8563
11.0902 11.0902 11.5841 11.5841
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004 0.8448 ( 2662 PWs) bands (ev):
0.4055 0.4055 0.4498 0.4498 1.1094 1.1094 1.2052 1.2052
1.3930 1.3930 5.2081 5.2081 7.1061 7.1061 7.9910 7.9910
8.4589 8.4589 9.1917 9.1917 9.4813 9.4813 10.0167 10.0167
11.3343 11.3344 11.5305 11.5305
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8732 0.8732 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-2.0311 ( 2677 PWs) bands (ev):
0.3905 0.3905 0.4899 0.4899 1.1394 1.1394 1.1774 1.1774
1.3644 1.3644 4.2451 4.2451 6.8896 6.8896 8.1790 8.1790
8.9363 8.9363 9.1123 9.1123 9.4636 9.4636 10.1457 10.1457
11.5692 11.5692 11.7384 11.7384
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 0.9620 0.9620 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-1.7435 ( 2674 PWs) bands (ev):
0.4326 0.4326 0.5127 0.5127 1.1226 1.1226 1.1710 1.1710
1.3107 1.3107 3.7112 3.7112 6.4849 6.4849 8.3891 8.3891
8.9726 8.9726 9.3653 9.3653 9.8918 9.8918 10.2945 10.2945
11.3348 11.3351 11.8035 11.8035
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-1.4559 ( 2677 PWs) bands (ev):
0.4386 0.4386 0.5123 0.5123 1.1198 1.1198 1.1722 1.1722
1.3054 1.3054 3.6791 3.6791 6.4570 6.4570 8.3964 8.3964
8.9722 8.9722 9.4106 9.4106 9.9044 9.9044 10.3277 10.3277
11.2882 11.2883 11.7987 11.7987
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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-1.1683 ( 2676 PWs) bands (ev):
0.3933 0.3933 0.4950 0.4950 1.1403 1.1403 1.1735 1.1735
1.3581 1.3581 4.1525 4.1525 6.8285 6.8285 8.2197 8.2197
8.9553 8.9553 9.1332 9.1332 9.5083 9.5083 10.1563 10.1563
11.5702 11.5702 11.7620 11.7620
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 0.4859 0.4859 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-1.0004-0.8807 ( 2664 PWs) bands (ev):
0.4001 0.4001 0.4538 0.4538 1.1146 1.1146 1.2035 1.2035
1.3918 1.3918 5.0698 5.0698 7.1359 7.1359 7.9788 7.9788
8.5131 8.5131 9.1549 9.1549 9.4778 9.4778 10.0468 10.0468
11.3693 11.3693 11.5448 11.5449
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 0.8986 0.8986 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-0.3954 ( 2662 PWs) bands (ev):
0.4497 0.4497 0.4734 0.4734 1.1032 1.1032 1.1877 1.1877
1.3445 1.3445 4.8691 4.8691 7.2822 7.2822 7.9611 7.9611
9.0012 9.0012 9.2992 9.2992 9.6735 9.6735 10.1540 10.1540
11.1481 11.1481 11.3032 11.3032
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-0.1078 ( 2669 PWs) bands (ev):
0.4869 0.4869 0.5127 0.5127 1.1402 1.1402 1.1623 1.1623
1.2478 1.2478 4.3653 4.3653 7.5601 7.5601 8.1831 8.1831
9.1989 9.1989 9.5518 9.5518 9.8698 9.8698 10.6508 10.6508
10.7983 10.7983 11.2079 11.2079
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 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920 0.1797 ( 2661 PWs) bands (ev):
0.4814 0.4814 0.5055 0.5055 1.1281 1.1281 1.1654 1.1654
1.2708 1.2708 4.4397 4.4397 7.5380 7.5380 8.1548 8.1548
9.0879 9.0879 9.4877 9.4877 9.9069 9.9069 10.5768 10.5768
10.8848 10.8848 11.1002 11.1002
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 0.8116 0.8116 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920 0.4673 ( 2665 PWs) bands (ev):
0.4363 0.4363 0.4626 0.4626 1.1011 1.1011 1.1958 1.1958
1.3655 1.3655 5.0736 5.0736 7.1143 7.1143 7.8950 7.8950
9.0005 9.0005 9.2967 9.2967 9.5709 9.5709 10.0337 10.0337
11.1975 11.1975 11.4076 11.4076
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 0.0094 0.0094 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920 0.7549 ( 2665 PWs) bands (ev):
0.4006 0.4006 0.4359 0.4359 1.1038 1.1038 1.2146 1.2146
1.4113 1.4113 5.9579 5.9579 6.3948 6.3948 7.8099 7.8099
8.6483 8.6483 9.2434 9.2434 9.7354 9.7354 9.7857 9.7857
11.2505 11.2506 11.4337 11.4337
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920 1.0425 ( 2665 PWs) bands (ev):
0.4229 0.4229 0.4499 0.4499 1.1004 1.1004 1.2015 1.2015
1.3827 1.3827 5.2526 5.2526 7.3083 7.3083 7.9750 7.9750
8.4657 8.4657 9.1407 9.1407 9.3849 9.3849 10.0383 10.0383
11.3102 11.3102 11.5821 11.5821
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 0.9999 0.9999 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-1.8334 ( 2669 PWs) bands (ev):
0.4718 0.4718 0.4954 0.4954 1.1164 1.1164 1.1712 1.1712
1.2969 1.2969 4.6367 4.6367 7.1965 7.1965 8.6223 8.6223
8.7903 8.7903 9.1605 9.1605 9.4025 9.4025 10.5193 10.5193
11.3608 11.3609 11.5900 11.5900
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 0.9996 0.9996 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-1.5458 ( 2670 PWs) bands (ev):
0.4892 0.4892 0.5179 0.5179 1.1473 1.1473 1.1629 1.1629
1.2353 1.2353 4.4517 4.4517 7.0383 7.0383 8.6386 8.6386
9.0575 9.0575 9.1992 9.1992 9.7255 9.7255 10.8221 10.8222
11.3543 11.3543 11.4826 11.4826
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-1.2582 ( 2667 PWs) bands (ev):
0.4610 0.4610 0.4833 0.4833 1.1079 1.1079 1.1785 1.1785
1.3214 1.3214 4.7557 4.7557 7.2820 7.2820 8.5128 8.5128
8.6884 8.6884 9.1551 9.1551 9.2940 9.2940 10.3835 10.3835
11.3565 11.3565 11.6174 11.6174
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-0.9706 ( 2668 PWs) bands (ev):
0.4122 0.4122 0.4424 0.4424 1.1015 1.1015 1.2075 1.2075
1.3965 1.3965 5.4535 5.4535 7.1016 7.1016 7.9033 7.9033
8.4604 8.4604 9.1408 9.1408 9.4982 9.4982 9.9577 9.9577
11.2888 11.2888 11.5323 11.5324
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 0.6656 0.6656 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.7920-0.6830 ( 2666 PWs) bands (ev):
0.4047 0.4047 0.4392 0.4392 1.1031 1.1031 1.2128 1.2128
1.4066 1.4066 5.7992 5.7992 6.4974 6.4974 7.8037 7.8037
8.7426 8.7426 9.3056 9.3056 9.6304 9.6304 9.8409 9.8409
11.2484 11.2484 11.4506 11.4506
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 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-0.1977 ( 2672 PWs) bands (ev):
0.4267 0.4267 0.5160 0.5160 1.1284 1.1284 1.1718 1.1718
1.3160 1.3160 3.6087 3.6087 7.2451 7.2451 7.6854 7.6854
9.0046 9.0046 9.6418 9.6418 9.8386 9.8386 10.2839 10.2839
11.1248 11.1249 11.6214 11.6215
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836 0.0899 ( 2675 PWs) bands (ev):
0.4438 0.4438 0.5142 0.5142 1.1207 1.1207 1.1746 1.1746
1.3000 1.3000 3.5001 3.5001 7.2291 7.2291 7.7353 7.7353
8.9818 8.9818 9.7639 9.7639 9.8373 9.8373 10.4496 10.4496
10.8941 10.8941 11.6997 11.6998
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836 0.3775 ( 2676 PWs) bands (ev):
0.3978 0.3978 0.5049 0.5049 1.1412 1.1412 1.1749 1.1749
1.3520 1.3520 3.9666 3.9666 7.2379 7.2379 7.5850 7.5850
9.1096 9.1096 9.4434 9.4434 9.6935 9.6935 10.0983 10.0983
11.4738 11.4738 11.5679 11.5679
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 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836 0.6651 ( 2669 PWs) bands (ev):
0.3961 0.3961 0.4628 0.4628 1.1206 1.1206 1.2037 1.2037
1.3909 1.3909 4.9546 4.9546 6.9170 6.9170 7.6575 7.6575
9.1847 9.1847 9.3554 9.3554 9.4261 9.4261 10.0213 10.0213
11.3553 11.3553 11.4893 11.4893
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 0.9975 0.9975 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836 0.9526 ( 2667 PWs) bands (ev):
0.4351 0.4351 0.4497 0.4497 1.0782 1.0782 1.2020 1.2020
1.3881 1.3881 6.0514 6.0514 6.6611 6.6611 7.9425 7.9425
8.7701 8.7701 9.0918 9.0918 9.6906 9.6906 9.7994 9.7994
11.1253 11.1253 11.5563 11.5564
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836 1.2402 ( 2669 PWs) bands (ev):
0.4438 0.4438 0.4865 0.4865 1.0563 1.0563 1.1979 1.1979
1.3615 1.3615 5.7017 5.7017 7.7473 7.7473 7.9717 7.9717
8.4553 8.4553 8.7287 8.7287 9.7583 9.7583 10.5981 10.5981
11.2493 11.2493 11.7315 11.7315
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-1.6357 ( 2664 PWs) bands (ev):
0.4588 0.4588 0.4864 0.4864 1.0405 1.0405 1.2376 1.2376
1.3334 1.3334 5.4194 5.4194 7.4511 7.4511 8.3639 8.3639
8.6154 8.6154 8.6853 8.6853 10.2565 10.2565 11.3822 11.3822
11.5691 11.5691 11.7712 11.7712
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-1.3481 ( 2672 PWs) bands (ev):
0.4510 0.4510 0.4881 0.4881 1.0496 1.0496 1.2118 1.2118
1.3494 1.3494 5.5546 5.5546 7.6289 7.6289 8.2128 8.2128
8.5407 8.5407 8.6599 8.6599 9.9348 9.9348 10.9425 10.9425
11.3898 11.3898 11.7639 11.7639
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-1.0605 ( 2677 PWs) bands (ev):
0.4352 0.4352 0.4690 0.4690 1.0671 1.0671 1.1958 1.1958
1.3797 1.3797 5.9889 5.9889 7.0642 7.0642 8.0416 8.0416
8.5288 8.5288 8.9397 8.9397 9.6506 9.6506 10.0617 10.0617
11.1175 11.1175 11.6354 11.6355
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-0.7729 ( 2669 PWs) bands (ev):
0.4119 0.4119 0.4491 0.4491 1.1046 1.1046 1.2076 1.2076
1.3942 1.3942 5.4225 5.4225 6.7439 6.7439 7.7486 7.7486
9.0584 9.0584 9.3495 9.3495 9.4787 9.4787 9.9056 9.9056
11.2469 11.2469 11.4625 11.4625
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 0.8924 0.8924 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5836-0.4853 ( 2676 PWs) bands (ev):
0.3893 0.3893 0.4904 0.4904 1.1387 1.1387 1.1860 1.1860
1.3712 1.3712 4.2821 4.2821 7.1601 7.1601 7.5745 7.5745
9.2018 9.2018 9.3889 9.3889 9.5049 9.5049 10.0905 10.0905
11.5146 11.5146 11.5559 11.5559
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 0.9998 0.9998 0.5483 0.5483 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752-0.0000 ( 2669 PWs) bands (ev):
0.3551 0.3551 0.4843 0.4843 1.1378 1.1378 1.1666 1.1666
1.4014 1.4014 2.8235 2.8235 6.7139 6.7139 7.3919 7.3919
8.5030 8.5030 9.5651 9.5651 9.9626 9.9626 10.5847 10.5847
11.2035 11.2035 12.4130 12.4335
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 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752 0.2876 ( 2689 PWs) bands (ev):
0.3480 0.3480 0.5110 0.5110 1.1375 1.1375 1.1731 1.1731
1.3920 1.3920 3.1055 3.1055 6.9230 6.9230 7.3630 7.3630
8.7066 8.7066 9.6044 9.6044 9.7456 9.7456 10.2251 10.2251
11.6446 11.6446 12.0980 12.0980
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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752 0.5752 ( 2673 PWs) bands (ev):
0.3912 0.3912 0.5053 0.5053 1.1442 1.1442 1.1748 1.1748
1.3578 1.3578 3.9401 3.9401 7.3186 7.3186 7.4457 7.4457
9.1177 9.1177 9.4337 9.4337 9.6930 9.6930 10.0856 10.0856
11.5177 11.5177 11.5940 11.5941
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 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752 0.8628 ( 2664 PWs) bands (ev):
0.4577 0.4577 0.4705 0.4705 1.0880 1.0880 1.1877 1.1877
1.3491 1.3491 5.2018 5.2018 7.2747 7.2747 8.0181 8.0181
8.9355 8.9355 9.1947 9.1947 9.9104 9.9104 10.1664 10.1664
10.9617 10.9617 11.2060 11.2061
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752 1.1504 ( 2666 PWs) bands (ev):
0.4234 0.4234 0.4730 0.4730 1.0172 1.0172 1.2201 1.2201
1.4081 1.4081 6.3309 6.3309 7.4084 7.4084 8.0744 8.0744
8.4428 8.4428 8.4819 8.4819 10.2397 10.2397 10.8614 10.8614
11.0761 11.0761 11.3867 11.3867
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.3752 1.4379 ( 2670 PWs) bands (ev):
0.3919 0.3919 0.4457 0.4457 0.9572 0.9572 1.2605 1.2605
1.5037 1.5037 6.4462 6.4462 7.4828 7.4828 7.8993 7.8993
8.1219 8.1219 8.5894 8.5894 10.6677 10.6677 11.6108 11.6108
11.6943 11.6943 12.2667 12.2667
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 0.3954 ( 2682 PWs) bands (ev):
0.3558 0.3558 0.5151 0.5151 1.1443 1.1443 1.1699 1.1699
1.3812 1.3812 3.3894 3.3894 6.7754 6.7754 7.6550 7.6550
8.8685 8.8685 9.3976 9.3976 9.8811 9.8811 10.0719 10.0719
11.6859 11.6859 11.9982 11.9983
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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 0.6830 ( 2670 PWs) bands (ev):
0.4210 0.4210 0.4893 0.4893 1.1252 1.1252 1.1840 1.1840
1.3465 1.3465 4.3910 4.3910 7.2135 7.2135 7.8174 7.8174
9.1101 9.1101 9.4750 9.4750 9.5070 9.5070 10.1309 10.1309
11.3635 11.3635 11.4117 11.4117
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 0.9159 0.9159 0.5103 0.5103 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 0.9706 ( 2668 PWs) bands (ev):
0.4440 0.4440 0.4817 0.4817 1.0635 1.0635 1.1919 1.1919
1.3641 1.3641 5.7051 5.7051 7.3026 7.3026 8.2115 8.2115
8.5824 8.5824 8.9049 8.9049 10.0828 10.0828 10.2824 10.2824
10.9034 10.9034 11.3374 11.3374
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 1.2582 ( 2668 PWs) bands (ev):
0.4118 0.4118 0.4595 0.4595 0.9900 0.9900 1.2402 1.2402
1.4449 1.4449 6.4486 6.4486 7.5360 7.5360 7.9423 7.9423
8.2659 8.2659 8.5299 8.5299 10.2722 10.2722 11.2150 11.2150
11.2765 11.2765 11.7744 11.7744
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 1.5458 ( 2678 PWs) bands (ev):
0.3850 0.3850 0.4429 0.4429 0.9483 0.9483 1.2643 1.2643
1.5208 1.5208 6.3679 6.3679 7.4419 7.4419 7.9663 7.9663
8.1456 8.1456 8.7247 8.7247 10.5563 10.5563 11.7829 11.7829
11.9143 11.9143 12.4899 12.4899
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 1.8334 ( 2671 PWs) bands (ev):
0.4034 0.4034 0.4520 0.4520 0.9743 0.9743 1.2504 1.2504
1.4707 1.4707 6.4432 6.4432 7.5600 7.5600 7.9179 7.9179
8.2034 8.2034 8.5835 8.5835 10.3245 10.3245 11.4135 11.4135
11.5214 11.5214 11.9361 11.9362
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335-1.0425 ( 2663 PWs) bands (ev):
0.4353 0.4353 0.4821 0.4821 1.0457 1.0457 1.2005 1.2005
1.3789 1.3789 6.0081 6.0081 7.3149 7.3149 8.2714 8.2714
8.4051 8.4051 8.7332 8.7332 10.1923 10.1923 10.4466 10.4466
10.8919 10.8919 11.4123 11.4123
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335-0.7549 ( 2664 PWs) bands (ev):
0.4410 0.4410 0.4784 0.4784 1.1107 1.1107 1.1872 1.1872
1.3439 1.3439 4.7054 4.7054 7.2666 7.2666 7.9092 7.9092
9.0532 9.0532 9.3649 9.3649 9.6073 9.6073 10.1450 10.1450
11.2179 11.2179 11.3279 11.3279
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 0.0007 0.0007 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335-0.4673 ( 2678 PWs) bands (ev):
0.3668 0.3668 0.5135 0.5135 1.1504 1.1504 1.1668 1.1668
1.3722 1.3722 3.5950 3.5950 6.8971 6.8971 7.6742 7.6742
8.9786 8.9786 9.3497 9.3497 9.8288 9.8288 10.0528 10.0528
11.6522 11.6522 11.8661 11.8661
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335-0.1797 ( 2679 PWs) bands (ev):
0.3489 0.3489 0.4980 0.4980 1.1339 1.1339 1.1712 1.1712
1.3980 1.3980 2.9745 2.9745 6.4895 6.4895 7.6323 7.6323
8.5883 8.5883 9.5844 9.5844 9.8441 9.8441 10.4540 10.4540
11.3949 11.3950 12.2124 12.2140
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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3335 0.1078 ( 2676 PWs) bands (ev):
0.3520 0.3520 0.4896 0.4896 1.1350 1.1350 1.1687 1.1687
1.4002 1.4002 2.9053 2.9053 6.4367 6.4367 7.6313 7.6313
8.5356 8.5356 9.5844 9.5844 9.9013 9.9013 10.5837 10.5837
11.2297 11.2297 12.2266 12.2268
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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 0.5932 ( 2673 PWs) bands (ev):
0.4265 0.4265 0.5145 0.5145 1.1273 1.1273 1.1709 1.1709
1.3163 1.3163 3.6647 3.6647 6.8514 6.8514 8.0668 8.0668
8.9944 8.9944 9.4663 9.4663 9.8675 9.8675 10.3013 10.3013
11.2096 11.2097 11.7119 11.7120
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 0.9539 0.9539 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 0.8807 ( 2670 PWs) bands (ev):
0.4740 0.4740 0.4988 0.4988 1.0945 1.0945 1.1849 1.1849
1.2962 1.2962 4.9053 4.9053 7.5953 7.5953 8.3173 8.3173
8.9160 8.9160 9.1325 9.1325 9.9725 9.9725 10.7347 10.7347
11.0578 11.0579 11.0845 11.0845
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 1.1683 ( 2672 PWs) bands (ev):
0.4024 0.4024 0.4499 0.4499 0.9697 0.9697 1.2533 1.2533
1.4742 1.4742 6.2280 6.2280 7.6313 7.6313 8.0303 8.0303
8.3684 8.3684 8.8100 8.8100 10.0910 10.0910 11.4220 11.4220
11.5244 11.5244 11.7649 11.7650
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 1.4559 ( 2675 PWs) bands (ev):
0.3229 0.3229 0.4171 0.4171 0.8970 0.8970 1.2740 1.2740
1.6571 1.6571 6.8759 6.8759 7.2372 7.2372 7.8618 7.8618
7.9789 7.9789 9.1940 9.1940 10.1967 10.1967 11.7306 11.7306
12.3071 12.3071 12.4807 12.4807
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 1.7435 ( 2680 PWs) bands (ev):
0.3293 0.3293 0.4192 0.4192 0.9020 0.9020 1.2729 1.2729
1.6426 1.6426 6.8506 6.8506 7.2628 7.2628 7.8675 7.8675
8.0049 8.0049 9.1617 9.1617 10.1482 10.1482 11.7287 11.7287
12.3356 12.3356 12.3863 12.3863
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 2.0311 ( 2671 PWs) bands (ev):
0.4140 0.4140 0.4565 0.4565 0.9835 0.9835 1.2480 1.2480
1.4459 1.4459 6.0811 6.0811 7.6826 7.6826 8.0674 8.0674
8.4476 8.4476 8.7829 8.7829 10.1090 10.1090 11.3123 11.3123
11.4369 11.4369 11.6309 11.6310
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251-0.8448 ( 2667 PWs) bands (ev):
0.4783 0.4783 0.5007 0.5007 1.1089 1.1089 1.1755 1.1755
1.2862 1.2862 4.7352 4.7352 7.5297 7.5297 8.3099 8.3099
8.9672 8.9672 9.2311 9.2311 9.9035 9.9035 10.6727 10.6727
11.0524 11.0524 11.1042 11.1042
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251-0.5572 ( 2674 PWs) bands (ev):
0.4121 0.4121 0.5142 0.5142 1.1277 1.1277 1.1701 1.1701
1.3311 1.3311 3.5354 3.5354 6.7409 6.7409 8.0184 8.0184
8.9326 8.9326 9.4770 9.4770 9.8885 9.8885 10.2938 10.2938
11.2399 11.2399 11.8219 11.8219
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 0.9038 0.9038 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251-0.2696 ( 2685 PWs) bands (ev):
0.3094 0.3094 0.4763 0.4763 1.1383 1.1383 1.1774 1.1774
1.4368 1.4368 2.7740 2.7740 5.9902 5.9902 7.6615 7.6615
8.3932 8.3932 9.4666 9.4666 10.0463 10.0463 10.6359 10.6359
11.5408 11.5409 11.9130 11.9131
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 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 0.0180 ( 2677 PWs) bands (ev):
0.2768 0.2768 0.4429 0.4429 1.1494 1.1494 1.1838 1.1838
1.4718 1.4718 2.5397 2.5397 5.7259 5.7259 7.5345 7.5345
8.1899 8.1899 9.3353 9.3353 10.3856 10.3856 10.9580 10.9580
11.3591 11.3591 11.7840 11.7840
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1251 0.3056 ( 2681 PWs) bands (ev):
0.3191 0.3191 0.4833 0.4833 1.1363 1.1363 1.1757 1.1757
1.4269 1.4269 2.8410 2.8410 6.0628 6.0628 7.6968 7.6968
8.4486 8.4486 9.4952 9.4952 9.9879 9.9879 10.5800 10.5800
11.5064 11.5064 11.9900 11.9900
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 0.7118 0.7118 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 0.7909 ( 2676 PWs) bands (ev):
0.4899 0.4899 0.5175 0.5175 1.1479 1.1479 1.1642 1.1642
1.2311 1.2311 4.3824 4.3824 7.2654 7.2654 8.4502 8.4502
9.2537 9.2537 9.2820 9.2820 9.7573 9.7573 10.8081 10.8081
11.1364 11.1364 11.3777 11.3777
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 1.0785 ( 2669 PWs) bands (ev):
0.4284 0.4284 0.4626 0.4626 0.9926 0.9926 1.2528 1.2528
1.4167 1.4167 5.7582 5.7582 7.6399 7.6399 8.1178 8.1178
8.5768 8.5768 9.0000 9.0000 10.0552 10.0552 11.4196 11.4197
11.7593 11.7593 11.7974 11.7974
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 1.3661 ( 2681 PWs) bands (ev):
0.3177 0.3177 0.4155 0.4155 0.8926 0.8926 1.2748 1.2748
1.6689 1.6689 6.8234 6.8234 7.2340 7.2340 7.8385 7.8385
8.0233 8.0233 9.4791 9.4791 9.9739 9.9739 11.6917 11.6917
12.2348 12.2348 12.8074 12.8077
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 0.8897 0.8897 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 1.6536 ( 2679 PWs) bands (ev):
0.2889 0.2889 0.4048 0.4048 0.8721 0.8721 1.2781 1.2781
1.7327 1.7327 6.9803 6.9803 7.1086 7.1086 7.8409 7.8409
7.9184 7.9184 9.8532 9.8532 9.9341 9.9341 11.5752 11.5752
12.0013 12.0013 13.2138 13.2142
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 1.9412 ( 2674 PWs) bands (ev):
0.3688 0.3688 0.4354 0.4354 0.9332 0.9332 1.2670 1.2670
1.5555 1.5555 6.3934 6.3934 7.4549 7.4549 7.9233 7.9233
8.2560 8.2560 9.1375 9.1375 10.0335 10.0335 11.6782 11.6782
12.2090 12.2090 12.3475 12.3475
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 2.2288 ( 2671 PWs) bands (ev):
0.4722 0.4722 0.4967 0.4967 1.0674 1.0674 1.2278 1.2278
1.2865 1.2865 5.0578 5.0578 7.5859 7.5859 8.3475 8.3475
8.9462 8.9462 9.0871 9.0871 9.9543 9.9543 11.1412 11.1412
11.2478 11.2478 11.5058 11.5058
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833-0.6471 ( 2672 PWs) bands (ev):
0.4699 0.4699 0.5145 0.5145 1.1203 1.1203 1.1787 1.1787
1.2663 1.2663 3.7806 3.7806 6.7848 6.7848 8.3584 8.3584
9.1048 9.1048 9.4749 9.4749 9.8417 9.8417 10.5238 10.5238
11.0663 11.0664 11.6478 11.6478
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 0.9169 0.9169 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833-0.3595 ( 2687 PWs) bands (ev):
0.3377 0.3377 0.4741 0.4741 1.1377 1.1377 1.1674 1.1674
1.4169 1.4169 2.8960 2.8960 5.8249 5.8249 7.8643 7.8643
8.4404 8.4404 9.5412 9.5412 10.0732 10.0732 10.9050 10.9050
10.9978 10.9978 11.9857 11.9858
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 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833-0.0719 ( 2674 PWs) bands (ev):
0.2516 0.2516 0.4257 0.4257 1.1512 1.1512 1.1950 1.1950
1.4930 1.4930 2.5080 2.5080 5.3283 5.3283 7.5560 7.5560
8.1047 8.1047 9.2415 9.2415 10.7722 10.7722 11.1242 11.1242
11.3945 11.3945 11.4887 11.4887
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 0.2157 ( 2681 PWs) bands (ev):
0.2818 0.2818 0.4448 0.4448 1.1479 1.1479 1.1816 1.1816
1.4672 1.4672 2.6375 2.6375 5.4990 5.4990 7.6626 7.6626
8.2189 8.2189 9.3456 9.3456 10.4651 10.4651 11.0076 11.0076
11.2426 11.2426 11.7322 11.7322
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0833 0.5033 ( 2682 PWs) bands (ev):
0.4081 0.4081 0.5003 0.5003 1.1202 1.1202 1.1689 1.1689
1.3464 1.3464 3.2799 3.2799 6.2728 6.2728 8.1245 8.1245
8.7518 8.7518 9.7233 9.7233 9.7826 9.7826 10.6212 10.6212
10.9801 10.9801 11.9877 11.9879
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 0.9886 ( 2672 PWs) bands (ev):
0.4533 0.4533 0.4867 0.4867 1.0466 1.0466 1.2173 1.2173
1.3452 1.3452 5.4754 5.4754 7.6271 7.6271 8.3370 8.3370
8.5760 8.5760 8.7367 8.7367 10.0401 10.0401 11.0111 11.0111
11.2930 11.2930 11.6154 11.6154
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 1.2762 ( 2676 PWs) bands (ev):
0.3674 0.3674 0.4338 0.4338 0.9347 0.9347 1.2650 1.2650
1.5567 1.5567 6.6675 6.6675 7.4087 7.4087 7.9363 7.9363
8.0619 8.0619 8.8421 8.8421 10.2085 10.2085 11.6960 11.6960
11.9883 11.9884 12.3167 12.3184
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 1.5638 ( 2687 PWs) bands (ev):
0.3126 0.3126 0.4134 0.4134 0.8888 0.8888 1.2753 1.2753
1.6795 1.6795 6.8136 6.8136 7.2225 7.2225 7.7849 7.7849
8.1462 8.1462 9.6250 9.6250 9.8567 9.8567 11.5665 11.5665
12.3070 12.3071 12.4987 12.4988
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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 1.8514 ( 2678 PWs) bands (ev):
0.3564 0.3564 0.4292 0.4292 0.9247 0.9247 1.2676 1.2676
1.5816 1.5816 6.7392 6.7392 7.3650 7.3650 7.9256 7.9256
8.0272 8.0272 8.9232 8.9232 10.1798 10.1798 11.7232 11.7232
12.0923 12.0923 12.3643 12.3655
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 2.1389 ( 2668 PWs) bands (ev):
0.4449 0.4449 0.4798 0.4798 1.0304 1.0304 1.2268 1.2268
1.3674 1.3674 5.6510 5.6510 7.6493 7.6493 8.2624 8.2624
8.5183 8.5183 8.6802 8.6802 10.1112 10.1112 11.1119 11.1119
11.3227 11.3227 11.6844 11.6844
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 2.4265 ( 2665 PWs) bands (ev):
0.4720 0.4720 0.5063 0.5063 1.1299 1.1299 1.1664 1.1664
1.2779 1.2779 4.3074 4.3074 7.0355 7.0355 8.5310 8.5310
8.9993 8.9993 9.2910 9.2910 9.5676 9.5676 10.5074 10.5074
11.3196 11.3197 11.5156 11.5156
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 0.0120 0.0120 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917-0.4494 ( 2683 PWs) bands (ev):
0.3680 0.3680 0.5042 0.5042 1.1270 1.1270 1.1691 1.1691
1.3757 1.3757 3.3050 3.3050 6.0194 6.0194 8.1345 8.1345
8.7190 8.7190 9.4923 9.4923 9.9569 9.9569 10.3594 10.3594
11.3987 11.3987 11.9882 11.9882
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 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917-0.1618 ( 2684 PWs) bands (ev):
0.2878 0.2878 0.4544 0.4544 1.1419 1.1419 1.1813 1.1813
1.4589 1.4589 2.7768 2.7768 5.3412 5.3412 7.7807 7.7807
8.2829 8.2829 9.3718 9.3718 10.4387 10.4387 10.8837 10.8837
11.4142 11.4142 11.6193 11.6193
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 0.1258 ( 2687 PWs) bands (ev):
0.2832 0.2832 0.4491 0.4491 1.1440 1.1440 1.1822 1.1822
1.4639 1.4639 2.7458 2.7458 5.2984 5.2984 7.7591 7.7591
8.2536 8.2536 9.3516 9.3516 10.5052 10.5052 10.9384 10.9384
11.3666 11.3667 11.6142 11.6142
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 0.4134 ( 2685 PWs) bands (ev):
0.3543 0.3543 0.4995 0.4995 1.1280 1.1280 1.1703 1.1703
1.3897 1.3897 3.2119 3.2119 5.9066 5.9066 8.0754 8.0754
8.6511 8.6511 9.5155 9.5155 9.9667 9.9667 10.4325 10.4325
11.4047 11.4047 11.9663 11.9664
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 0.3582 0.3582 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2917 0.7010 ( 2665 PWs) bands (ev):
0.4635 0.4635 0.5086 0.5086 1.1290 1.1290 1.1686 1.1686
1.2829 1.2829 4.1589 4.1589 6.9106 6.9106 8.5096 8.5096
9.0276 9.0276 9.2926 9.2926 9.6168 9.6168 10.4406 10.4406
11.3394 11.3395 11.5759 11.5759
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 0.0003 0.0003 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-0.3954 ( 2665 PWs) bands (ev):
0.4196 0.4196 0.4686 0.4686 1.0079 1.0079 1.2273 1.2273
1.4197 1.4197 6.3956 6.3956 7.4431 7.4431 8.0456 8.0456
8.3354 8.3354 8.5121 8.5121 10.2481 10.2481 10.9575 10.9575
11.0850 11.0850 11.6351 11.6351
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-0.1078 ( 2671 PWs) bands (ev):
0.3872 0.3872 0.4421 0.4421 0.9505 0.9505 1.2614 1.2614
1.5114 1.5114 6.1874 6.1874 7.6057 7.6057 7.9647 7.9647
8.5572 8.5572 9.1409 9.1409 9.8972 9.8972 11.1664 11.1664
11.7200 11.7201 12.1261 12.1262
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671 0.1797 ( 2669 PWs) bands (ev):
0.3942 0.3942 0.4453 0.4453 0.9598 0.9598 1.2570 1.2570
1.4938 1.4938 6.2461 6.2461 7.6432 7.6432 7.9896 7.9896
8.4362 8.4362 8.8939 8.8939 10.0775 10.0775 11.2413 11.2413
11.5648 11.5648 11.8839 11.8840
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671 0.4673 ( 2670 PWs) bands (ev):
0.4271 0.4271 0.4775 0.4775 1.0270 1.0270 1.2135 1.2135
1.3973 1.3973 6.2693 6.2693 7.3955 7.3955 8.0969 8.0969
8.3479 8.3479 8.5605 8.5605 10.1102 10.1102 10.7264 10.7264
11.0602 11.0602 11.6895 11.6895
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671 0.7549 ( 2672 PWs) bands (ev):
0.4539 0.4539 0.4692 0.4692 1.0953 1.0953 1.1871 1.1871
1.3461 1.3461 5.0564 5.0564 7.4467 7.4467 8.2657 8.2657
8.5448 8.5448 9.1189 9.1189 9.3128 9.3128 10.2614 10.2614
11.3057 11.3057 11.6285 11.6286
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671 1.0425 ( 2682 PWs) bands (ev):
0.3812 0.3812 0.5017 0.5017 1.1467 1.1467 1.1644 1.1644
1.3613 1.3613 3.9581 3.9581 6.5571 6.5571 8.3558 8.3558
8.9277 8.9277 9.0718 9.0718 9.6403 9.6403 10.1435 10.1435
11.6271 11.6271 11.9393 11.9394
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 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-1.8334 ( 2685 PWs) bands (ev):
0.3466 0.3466 0.5018 0.5018 1.1277 1.1277 1.1714 1.1714
1.3930 1.3930 3.2977 3.2977 5.7857 5.7857 8.1373 8.1373
8.6770 8.6770 9.4623 9.4623 10.0140 10.0140 10.3521 10.3521
11.5228 11.5228 11.9195 11.9196
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 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-1.5458 ( 2690 PWs) bands (ev):
0.3540 0.3540 0.4802 0.4802 1.1303 1.1303 1.1662 1.1662
1.4006 1.4006 3.1179 3.1179 5.5475 5.5475 8.0946 8.0946
8.5198 8.5198 9.6292 9.6292 10.0440 10.0440 10.6732 10.6732
11.2504 11.2504 11.8115 11.8116
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-1.2582 ( 2681 PWs) bands (ev):
0.3486 0.3486 0.5074 0.5074 1.1314 1.1314 1.1706 1.1706
1.3872 1.3872 3.4179 3.4179 5.9380 5.9380 8.1752 8.1752
8.7608 8.7608 9.3556 9.3556 10.0224 10.0224 10.1955 10.1955
11.6006 11.6006 12.0282 12.0283
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-0.9706 ( 2678 PWs) bands (ev):
0.3999 0.3999 0.4938 0.4938 1.1373 1.1373 1.1729 1.1729
1.3526 1.3526 4.1958 4.1958 6.7957 6.7957 8.4051 8.4051
8.8899 8.8899 9.0465 9.0465 9.4779 9.4779 10.1884 10.1884
11.5642 11.5642 11.8034 11.8034
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-1.1671-0.6830 ( 2672 PWs) bands (ev):
0.4507 0.4507 0.4763 0.4763 1.0798 1.0798 1.1886 1.1886
1.3530 1.3530 5.3793 5.3793 7.5626 7.5626 8.1402 8.1402
8.4712 8.4712 8.9834 8.9834 9.4963 9.4963 10.2964 10.2964
11.2305 11.2305 11.6562 11.6562
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 0.6956 0.6956 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-0.1977 ( 2660 PWs) bands (ev):
0.4535 0.4535 0.4843 0.4843 1.0451 1.0451 1.2164 1.2164
1.3447 1.3447 5.3887 5.3887 7.8398 7.8398 8.1286 8.1286
8.8797 8.8797 8.9980 8.9980 10.2789 10.2789 10.6611 10.6611
10.9647 10.9647 11.0742 11.0742
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587 0.0899 ( 2654 PWs) bands (ev):
0.4576 0.4576 0.4820 0.4820 1.0381 1.0381 1.2334 1.2334
1.3341 1.3341 5.2741 5.2741 7.9104 7.9104 8.0846 8.0846
9.0878 9.0878 9.3118 9.3118 9.9610 9.9610 10.4207 10.4207
11.2781 11.2784 11.4216 11.4217
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587 0.3775 ( 2660 PWs) bands (ev):
0.4430 0.4430 0.4833 0.4833 1.0582 1.0582 1.1942 1.1942
1.3655 1.3655 5.7410 5.7410 7.3499 7.3499 8.2243 8.2243
8.5891 8.5891 8.8578 8.8578 10.2408 10.2408 10.3519 10.3519
10.8428 10.8428 11.2180 11.2180
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587 0.6651 ( 2676 PWs) bands (ev):
0.4337 0.4337 0.4436 0.4436 1.0826 1.0826 1.2036 1.2036
1.3900 1.3900 5.8649 5.8649 6.9078 6.9078 7.8921 7.8921
8.6652 8.6652 9.0806 9.0806 9.5387 9.5387 9.8779 9.8779
11.1858 11.1858 11.5883 11.5883
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 0.0916 0.0916 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587 0.9526 ( 2666 PWs) bands (ev):
0.3919 0.3919 0.4610 0.4610 1.1236 1.1236 1.1969 1.1969
1.3869 1.3869 4.8045 4.8045 7.2674 7.2674 8.0699 8.0699
8.5826 8.5826 8.8662 8.8662 9.4444 9.4444 10.1067 10.1067
11.4536 11.4536 11.6469 11.6469
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 0.9904 0.9904 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587 1.2402 ( 2682 PWs) bands (ev):
0.4016 0.4016 0.5016 0.5016 1.1381 1.1381 1.1667 1.1667
1.3443 1.3443 4.0391 4.0391 6.5764 6.5764 8.5477 8.5477
8.9062 8.9062 9.0314 9.0314 9.5873 9.5873 10.2047 10.2047
11.5923 11.5923 11.8955 11.8955
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 0.0028 0.0028 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-1.6357 ( 2682 PWs) bands (ev):
0.4474 0.4474 0.5095 0.5095 1.1150 1.1150 1.1739 1.1739
1.2987 1.2987 3.7152 3.7152 6.1962 6.1962 8.5430 8.5430
8.9690 8.9690 9.4384 9.4384 9.9782 9.9782 10.2221 10.2221
11.4799 11.4800 11.7227 11.7228
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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-1.3481 ( 2682 PWs) bands (ev):
0.4194 0.4194 0.5099 0.5099 1.1281 1.1281 1.1674 1.1674
1.3234 1.3234 3.8631 3.8631 6.3754 6.3754 8.5550 8.5550
8.9526 8.9526 9.1931 9.1931 9.7869 9.7869 10.2266 10.2266
11.5590 11.5591 11.8408 11.8409
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-1.0605 ( 2671 PWs) bands (ev):
0.3876 0.3876 0.4767 0.4767 1.1345 1.1345 1.1847 1.1847
1.3750 1.3750 4.4702 4.4702 7.0072 7.0072 8.3743 8.3743
8.7045 8.7045 8.8380 8.8380 9.4285 9.4285 10.1472 10.1472
11.5449 11.5450 11.7679 11.7680
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 0.9970 0.9970 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-0.7729 ( 2666 PWs) bands (ev):
0.4180 0.4180 0.4423 0.4423 1.0984 1.0984 1.2061 1.2061
1.3933 1.3933 5.4591 5.4591 7.2518 7.2518 7.7684 7.7684
8.5911 8.5911 9.0318 9.0318 9.4637 9.4637 9.9677 9.9677
11.2825 11.2825 11.5626 11.5626
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 0.9617 0.9617 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.9587-0.4853 ( 2664 PWs) bands (ev):
0.4375 0.4375 0.4737 0.4737 1.0647 1.0647 1.1941 1.1941
1.3767 1.3767 5.9963 5.9963 6.9483 6.9483 8.1200 8.1200
8.6446 8.6446 8.9305 8.9305 9.9445 9.9445 10.0352 10.0352
10.9909 10.9909 11.4672 11.4672
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503-0.0000 ( 2651 PWs) bands (ev):
0.4902 0.4902 0.5169 0.5169 1.1477 1.1477 1.1655 1.1655
1.2287 1.2287 4.3001 4.3001 7.8480 7.8480 7.9389 7.9389
9.3289 9.3289 9.7975 9.7975 9.8933 9.8933 10.3168 10.3168
10.7694 10.7694 11.3031 11.3031
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503 0.2876 ( 2665 PWs) bands (ev):
0.4684 0.4684 0.4904 0.4904 1.1121 1.1121 1.1755 1.1755
1.3084 1.3084 4.6026 4.6026 7.5442 7.5442 7.9425 7.9425
9.0199 9.0199 9.4755 9.4755 9.9451 9.9451 10.3580 10.3580
10.9649 10.9650 10.9875 10.9876
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 0.9133 0.9133 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503 0.5752 ( 2665 PWs) bands (ev):
0.4178 0.4178 0.4494 0.4494 1.1016 1.1016 1.2064 1.2064
1.3909 1.3909 5.4418 5.4418 6.7576 6.7576 7.7573 7.7573
9.1582 9.1582 9.2675 9.2675 9.5042 9.5042 9.8888 9.8888
11.2206 11.2206 11.4609 11.4609
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 0.5613 0.5613 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503 0.8628 ( 2666 PWs) bands (ev):
0.4020 0.4020 0.4357 0.4357 1.1032 1.1032 1.2133 1.2133
1.4092 1.4092 5.7392 5.7392 6.7916 6.7916 7.6863 7.6863
8.8529 8.8529 8.9364 8.9364 9.6344 9.6344 9.8559 9.8559
11.2662 11.2662 11.4606 11.4606
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 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503 1.1504 ( 2677 PWs) bands (ev):
0.4417 0.4417 0.4645 0.4645 1.1012 1.1012 1.1900 1.1900
1.3549 1.3549 4.9829 4.9829 7.4611 7.4611 8.1673 8.1673
8.6128 8.6128 9.0185 9.0185 9.2353 9.2353 10.2129 10.2129
11.3613 11.3613 11.6876 11.6877
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7503 1.4379 ( 2666 PWs) bands (ev):
0.4835 0.4835 0.5104 0.5104 1.1339 1.1339 1.1633 1.1633
1.2614 1.2614 4.5363 4.5363 7.0168 7.0168 8.7323 8.7323
8.9077 8.9077 9.1613 9.1613 9.5400 9.5400 10.7155 10.7156
11.4093 11.4093 11.5850 11.5851
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 0.0844 0.0844 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 0.1977 ( 2672 PWs) bands (ev):
0.4267 0.4267 0.5160 0.5160 1.1284 1.1284 1.1718 1.1718
1.3160 1.3160 3.6087 3.6087 7.2451 7.2451 7.6854 7.6854
9.0046 9.0046 9.6418 9.6418 9.8386 9.8386 10.2839 10.2839
11.1249 11.1249 11.6215 11.6215
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 0.4853 ( 2676 PWs) bands (ev):
0.3893 0.3893 0.4904 0.4904 1.1387 1.1387 1.1860 1.1860
1.3712 1.3712 4.2821 4.2821 7.1601 7.1601 7.5745 7.5745
9.2018 9.2018 9.3889 9.3889 9.5049 9.5049 10.0905 10.0905
11.5146 11.5146 11.5559 11.5559
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 0.9998 0.9998 0.5483 0.5483 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 0.7729 ( 2669 PWs) bands (ev):
0.4119 0.4119 0.4491 0.4491 1.1046 1.1046 1.2076 1.2076
1.3942 1.3942 5.4225 5.4225 6.7439 6.7439 7.7486 7.7486
9.0584 9.0584 9.3495 9.3495 9.4787 9.4787 9.9056 9.9056
11.2469 11.2469 11.4625 11.4625
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 0.8924 0.8924 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 1.0605 ( 2677 PWs) bands (ev):
0.4352 0.4352 0.4690 0.4690 1.0671 1.0671 1.1958 1.1958
1.3797 1.3797 5.9889 5.9889 7.0642 7.0642 8.0416 8.0416
8.5288 8.5288 8.9397 8.9397 9.6506 9.6506 10.0617 10.0617
11.1175 11.1175 11.6355 11.6356
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 1.3481 ( 2672 PWs) bands (ev):
0.4510 0.4510 0.4881 0.4881 1.0496 1.0496 1.2118 1.2118
1.3494 1.3494 5.5546 5.5546 7.6289 7.6289 8.2128 8.2128
8.5407 8.5407 8.6599 8.6599 9.9348 9.9348 10.9425 10.9425
11.3898 11.3898 11.7639 11.7639
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419 1.6357 ( 2664 PWs) bands (ev):
0.4588 0.4588 0.4864 0.4864 1.0405 1.0405 1.2376 1.2376
1.3334 1.3334 5.4194 5.4194 7.4511 7.4511 8.3639 8.3639
8.6154 8.6154 8.6853 8.6853 10.2565 10.2565 11.3822 11.3822
11.5691 11.5691 11.7712 11.7712
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419-1.2402 ( 2669 PWs) bands (ev):
0.4438 0.4438 0.4865 0.4865 1.0563 1.0563 1.1979 1.1979
1.3615 1.3615 5.7017 5.7017 7.7473 7.7473 7.9717 7.9717
8.4553 8.4553 8.7287 8.7287 9.7583 9.7583 10.5981 10.5981
11.2493 11.2493 11.7315 11.7315
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419-0.9526 ( 2667 PWs) bands (ev):
0.4351 0.4351 0.4497 0.4497 1.0782 1.0782 1.2020 1.2020
1.3881 1.3881 6.0514 6.0514 6.6611 6.6611 7.9425 7.9425
8.7701 8.7701 9.0918 9.0918 9.6906 9.6906 9.7994 9.7994
11.1253 11.1253 11.5563 11.5563
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419-0.6651 ( 2669 PWs) bands (ev):
0.3961 0.3961 0.4628 0.4628 1.1206 1.1206 1.2037 1.2037
1.3909 1.3909 4.9546 4.9546 6.9170 6.9170 7.6575 7.6575
9.1847 9.1847 9.3554 9.3554 9.4261 9.4261 10.0213 10.0213
11.3553 11.3553 11.4893 11.4893
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 0.9975 0.9975 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419-0.3775 ( 2676 PWs) bands (ev):
0.3978 0.3978 0.5049 0.5049 1.1412 1.1412 1.1749 1.1749
1.3520 1.3520 3.9666 3.9666 7.2379 7.2379 7.5850 7.5850
9.1096 9.1096 9.4434 9.4434 9.6935 9.6935 10.0983 10.0983
11.4738 11.4739 11.5679 11.5679
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 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5419-0.0899 ( 2675 PWs) bands (ev):
0.4438 0.4438 0.5142 0.5142 1.1207 1.1207 1.1746 1.1746
1.3000 1.3000 3.5001 3.5001 7.2291 7.2291 7.7353 7.7353
8.9818 8.9818 9.7639 9.7639 9.8373 9.8373 10.4496 10.4496
10.8941 10.8942 11.6996 11.6998
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 0.5932 ( 2667 PWs) bands (ev):
0.3899 0.3899 0.4715 0.4715 1.1290 1.1290 1.1965 1.1965
1.3847 1.3847 4.6729 4.6729 7.0391 7.0391 7.7775 7.7775
9.0107 9.0107 9.2494 9.2494 9.4523 9.4523 10.0818 10.0818
11.4549 11.4549 11.5573 11.5573
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 0.9830 0.9830 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 0.8807 ( 2665 PWs) bands (ev):
0.4313 0.4313 0.4412 0.4412 1.0879 1.0879 1.2056 1.2056
1.3919 1.3919 5.8319 5.8319 6.6953 6.6953 8.0123 8.0123
8.5529 8.5529 9.3463 9.3463 9.5862 9.5862 9.8164 9.8164
11.1864 11.1865 11.5165 11.5165
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 0.0031 0.0031 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 1.1683 ( 2670 PWs) bands (ev):
0.4398 0.4398 0.4818 0.4818 1.0602 1.0602 1.1937 1.1937
1.3693 1.3693 5.8202 5.8202 7.4002 7.4002 8.1870 8.1870
8.3756 8.3756 8.8370 8.8370 9.8150 9.8150 10.3283 10.3283
11.0765 11.0765 11.6593 11.6593
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 1.4559 ( 2669 PWs) bands (ev):
0.4566 0.4566 0.4857 0.4857 1.0422 1.0422 1.2291 1.2291
1.3380 1.3380 5.4057 5.4057 7.5893 7.5893 8.3243 8.3243
8.6876 8.6876 8.7840 8.7840 10.0931 10.0931 11.1946 11.1946
11.4508 11.4508 11.5791 11.5791
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 1.7435 ( 2670 PWs) bands (ev):
0.4551 0.4551 0.4863 0.4863 1.0442 1.0442 1.2234 1.2234
1.3414 1.3414 5.4370 5.4370 7.6077 7.6077 8.3312 8.3312
8.6449 8.6449 8.7520 8.7520 10.0690 10.0690 11.1074 11.1074
11.3715 11.3716 11.5976 11.5976
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 2.0311 ( 2668 PWs) bands (ev):
0.4380 0.4380 0.4784 0.4784 1.0623 1.0623 1.1935 1.1935
1.3730 1.3730 5.8873 5.8873 7.2673 7.2673 8.1934 8.1934
8.3658 8.3658 8.8891 8.8891 9.7839 9.7839 10.2165 10.2165
11.0762 11.0762 11.6518 11.6518
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003-0.8448 ( 2662 PWs) bands (ev):
0.4250 0.4250 0.4423 0.4423 1.0933 1.0933 1.2067 1.2067
1.3932 1.3932 5.6917 5.6917 6.7407 6.7407 7.9680 7.9680
8.6015 8.6015 9.3829 9.3829 9.5301 9.5301 9.8571 9.8571
11.2127 11.2127 11.4993 11.4993
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 0.9999 0.9999 0.1603 0.1603 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003-0.5572 ( 2673 PWs) bands (ev):
0.3885 0.3885 0.4769 0.4769 1.1326 1.1326 1.1927 1.1927
1.3807 1.3807 4.5446 4.5446 7.0475 7.0475 7.7842 7.7842
9.0574 9.0574 9.2514 9.2514 9.4407 9.4407 10.0924 10.0924
11.4900 11.4900 11.5767 11.5767
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 0.9927 0.9927 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003-0.2696 ( 2668 PWs) bands (ev):
0.4137 0.4137 0.5123 0.5123 1.1341 1.1341 1.1696 1.1696
1.3302 1.3302 3.7768 3.7768 6.8961 6.8961 8.0167 8.0167
9.0170 9.0170 9.3922 9.3922 9.8150 9.8150 10.1991 10.1991
11.3569 11.3571 11.6866 11.6866
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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 0.0180 ( 2680 PWs) bands (ev):
0.4495 0.4495 0.5115 0.5115 1.1173 1.1173 1.1753 1.1753
1.2959 1.2959 3.5344 3.5344 6.7936 6.7936 8.1237 8.1237
8.9754 8.9754 9.6361 9.6361 9.8382 9.8382 10.6065 10.6065
10.8574 10.8575 11.7787 11.7789
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.5003 0.3056 ( 2670 PWs) bands (ev):
0.4077 0.4077 0.5098 0.5098 1.1372 1.1372 1.1698 1.1698
1.3375 1.3375 3.8454 3.8454 6.9212 6.9212 7.9866 7.9866
9.0320 9.0320 9.3614 9.3614 9.7666 9.7666 10.1657 10.1657
11.4194 11.4196 11.6751 11.6752
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 0.7909 ( 2665 PWs) bands (ev):
0.4492 0.4492 0.4721 0.4721 1.1030 1.1030 1.1871 1.1871
1.3444 1.3444 4.8847 4.8847 7.3009 7.3009 8.1451 8.1451
8.7953 8.7953 9.2251 9.2251 9.4726 9.4726 10.2051 10.2051
11.2604 11.2604 11.4611 11.4611
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 0.9289 0.9289 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 1.0785 ( 2664 PWs) bands (ev):
0.4310 0.4310 0.4805 0.4805 1.0365 1.0365 1.2067 1.2067
1.3877 1.3877 6.1471 6.1471 7.3668 7.3668 8.2219 8.2219
8.3074 8.3074 8.6521 8.6521 10.1265 10.1265 10.5668 10.5668
10.9574 10.9574 11.6930 11.6931
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 1.3661 ( 2668 PWs) bands (ev):
0.3988 0.3988 0.4485 0.4485 0.9668 0.9668 1.2542 1.2542
1.4828 1.4828 6.3531 6.3531 7.5624 7.5624 8.0265 8.0265
8.2510 8.2510 8.7306 8.7306 10.1471 10.1471 11.5043 11.5043
11.6096 11.6096 11.9195 11.9196
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 1.6536 ( 2676 PWs) bands (ev):
0.3856 0.3856 0.4422 0.4422 0.9487 0.9487 1.2631 1.2631
1.5172 1.5172 6.2613 6.2613 7.5218 7.5218 7.9710 7.9710
8.3189 8.3189 9.0306 9.0306 10.0580 10.0580 11.6414 11.6414
12.0295 12.0296 12.1213 12.1213
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 1.9412 ( 2665 PWs) bands (ev):
0.4158 0.4158 0.4639 0.4639 0.9986 0.9986 1.2339 1.2339
1.4320 1.4320 6.4210 6.4210 7.4628 7.4628 8.1167 8.1167
8.2288 8.2288 8.5329 8.5329 10.2419 10.2419 11.0333 11.0333
11.1494 11.1494 11.8484 11.8484
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 2.2288 ( 2673 PWs) bands (ev):
0.4476 0.4476 0.4796 0.4796 1.0719 1.0719 1.1898 1.1898
1.3581 1.3581 5.5427 5.5427 7.4006 7.4006 8.2336 8.2336
8.4838 8.4838 8.9524 8.9524 9.7943 9.7943 10.2807 10.2807
11.0659 11.0660 11.5211 11.5211
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919-0.6471 ( 2670 PWs) bands (ev):
0.4103 0.4103 0.4920 0.4920 1.1316 1.1316 1.1791 1.1791
1.3493 1.3493 4.2825 4.2825 7.0154 7.0154 8.0884 8.0884
9.0057 9.0057 9.2729 9.2729 9.4601 9.4601 10.1675 10.1675
11.4787 11.4787 11.6033 11.6033
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 0.9702 0.9702 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919-0.3595 ( 2681 PWs) bands (ev):
0.3516 0.3516 0.5116 0.5116 1.1377 1.1377 1.1703 1.1703
1.3844 1.3844 3.3888 3.3888 6.3225 6.3225 7.9857 7.9857
8.8127 8.8127 9.3294 9.3294 9.9632 9.9632 10.1295 10.1295
11.6477 11.6477 12.1611 12.1611
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919-0.0719 ( 2681 PWs) bands (ev):
0.3532 0.3532 0.4843 0.4843 1.1326 1.1326 1.1673 1.1673
1.4005 1.4005 2.9967 2.9967 5.9439 5.9439 7.9278 7.9278
8.5251 8.5251 9.5925 9.5925 9.9682 9.9682 10.7346 10.7346
11.0912 11.0912 12.0241 12.0242
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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 0.2157 ( 2685 PWs) bands (ev):
0.3474 0.3474 0.5001 0.5001 1.1305 1.1305 1.1715 1.1715
1.3958 1.3958 3.1275 3.1275 6.0749 6.0749 7.9444 7.9444
8.6322 8.6322 9.5046 9.5046 9.9360 9.9360 10.4279 10.4279
11.4335 11.4335 12.0445 12.0447
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 0.5536 0.5536 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2919 0.5033 ( 2680 PWs) bands (ev):
0.3735 0.3735 0.5080 0.5080 1.1496 1.1496 1.1646 1.1646
1.3666 1.3666 3.7771 3.7771 6.6551 6.6551 8.0418 8.0418
8.9899 8.9899 9.2057 9.2057 9.7630 9.7630 10.0942 10.0942
11.6296 11.6296 11.8929 11.8929
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 0.9886 ( 2672 PWs) bands (ev):
0.4533 0.4533 0.4867 0.4867 1.0466 1.0466 1.2173 1.2173
1.3452 1.3452 5.4754 5.4754 7.6271 7.6271 8.3370 8.3370
8.5760 8.5760 8.7367 8.7367 10.0401 10.0401 11.0111 11.0111
11.2930 11.2931 11.6154 11.6154
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 1.2762 ( 2676 PWs) bands (ev):
0.3674 0.3674 0.4338 0.4338 0.9347 0.9347 1.2650 1.2650
1.5567 1.5567 6.6675 6.6675 7.4087 7.4087 7.9363 7.9363
8.0619 8.0619 8.8421 8.8421 10.2085 10.2085 11.6960 11.6960
11.9883 11.9883 12.3167 12.3167
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 1.5638 ( 2687 PWs) bands (ev):
0.3126 0.3126 0.4134 0.4134 0.8888 0.8888 1.2753 1.2753
1.6795 1.6795 6.8136 6.8136 7.2225 7.2225 7.7849 7.7849
8.1462 8.1462 9.6250 9.6250 9.8567 9.8567 11.5665 11.5665
12.3070 12.3070 12.4987 12.4987
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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 1.8514 ( 2678 PWs) bands (ev):
0.3564 0.3564 0.4292 0.4292 0.9247 0.9247 1.2676 1.2676
1.5816 1.5816 6.7392 6.7392 7.3650 7.3650 7.9256 7.9256
8.0272 8.0272 8.9232 8.9232 10.1798 10.1798 11.7232 11.7232
12.0923 12.0923 12.3654 12.3662
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 2.1389 ( 2668 PWs) bands (ev):
0.4449 0.4449 0.4798 0.4798 1.0304 1.0304 1.2268 1.2268
1.3674 1.3674 5.6510 5.6510 7.6493 7.6493 8.2624 8.2624
8.5183 8.5183 8.6802 8.6802 10.1112 10.1112 11.1119 11.1119
11.3227 11.3228 11.6844 11.6845
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 2.4265 ( 2665 PWs) bands (ev):
0.4720 0.4720 0.5063 0.5063 1.1299 1.1299 1.1664 1.1664
1.2779 1.2779 4.3074 4.3074 7.0355 7.0355 8.5310 8.5310
8.9993 8.9993 9.2910 9.2910 9.5676 9.5676 10.5074 10.5074
11.3196 11.3196 11.5156 11.5156
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 0.0120 0.0120 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835-0.4494 ( 2683 PWs) bands (ev):
0.3680 0.3680 0.5042 0.5042 1.1270 1.1270 1.1691 1.1691
1.3757 1.3757 3.3050 3.3050 6.0194 6.0194 8.1345 8.1345
8.7190 8.7190 9.4923 9.4923 9.9569 9.9569 10.3594 10.3594
11.3987 11.3987 11.9882 11.9883
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 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835-0.1618 ( 2684 PWs) bands (ev):
0.2878 0.2878 0.4544 0.4544 1.1419 1.1419 1.1813 1.1813
1.4589 1.4589 2.7768 2.7768 5.3412 5.3412 7.7807 7.7807
8.2829 8.2829 9.3718 9.3718 10.4387 10.4387 10.8837 10.8837
11.4142 11.4142 11.6193 11.6193
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 0.1258 ( 2687 PWs) bands (ev):
0.2832 0.2832 0.4491 0.4491 1.1440 1.1440 1.1822 1.1822
1.4639 1.4639 2.7458 2.7458 5.2984 5.2984 7.7591 7.7591
8.2536 8.2536 9.3516 9.3516 10.5052 10.5052 10.9384 10.9384
11.3666 11.3666 11.6142 11.6142
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 0.4134 ( 2685 PWs) bands (ev):
0.3543 0.3543 0.4995 0.4995 1.1280 1.1280 1.1703 1.1703
1.3897 1.3897 3.2119 3.2119 5.9066 5.9066 8.0754 8.0754
8.6511 8.6511 9.5155 9.5155 9.9667 9.9667 10.4325 10.4325
11.4047 11.4047 11.9663 11.9664
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 0.3582 0.3582 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.0835 0.7010 ( 2665 PWs) bands (ev):
0.4635 0.4635 0.5086 0.5086 1.1290 1.1290 1.1686 1.1686
1.2829 1.2829 4.1589 4.1589 6.9106 6.9106 8.5096 8.5096
9.0276 9.0276 9.2926 9.2926 9.6168 9.6168 10.4406 10.4406
11.3395 11.3395 11.5759 11.5760
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 0.0003 0.0003 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 1.1863 ( 2688 PWs) bands (ev):
0.3845 0.3845 0.4426 0.4426 0.9477 0.9477 1.2645 1.2645
1.5219 1.5219 6.3655 6.3655 7.4384 7.4384 7.9667 7.9667
8.1458 8.1458 8.7276 8.7276 10.5651 10.5651 11.7908 11.7908
11.9233 11.9233 12.5074 12.5075
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 1.4739 ( 2689 PWs) bands (ev):
0.2935 0.2935 0.4065 0.4065 0.8754 0.8754 1.2777 1.2777
1.7223 1.7223 6.9856 6.9856 7.1274 7.1274 7.7029 7.7029
8.1474 8.1474 9.1481 9.1481 10.6669 10.6669 11.4829 11.4829
12.3220 12.3220 12.4014 12.4014
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 1.7615 ( 2681 PWs) bands (ev):
0.3083 0.3083 0.4122 0.4122 0.8860 0.8860 1.2762 1.2762
1.6902 1.6902 6.9552 6.9552 7.1806 7.1806 7.7675 7.7675
8.0447 8.0447 9.0124 9.0124 10.6624 10.6624 11.6302 11.6302
12.3170 12.3170 12.3917 12.3917
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 2.0491 ( 2675 PWs) bands (ev):
0.4147 0.4147 0.4565 0.4565 0.9776 0.9776 1.2575 1.2575
1.4523 1.4523 6.0237 6.0237 7.5034 7.5034 8.0814 8.0814
8.3165 8.3165 8.7013 8.7013 10.4751 10.4751 11.7109 11.7109
11.7738 11.7738 12.1911 12.1914
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 2.3367 ( 2662 PWs) bands (ev):
0.4878 0.4878 0.5163 0.5163 1.1295 1.1295 1.1815 1.1815
1.2384 1.2384 4.6084 4.6084 7.1508 7.1508 8.6110 8.6110
9.0019 9.0019 9.1197 9.1197 9.8089 9.8089 10.9440 10.9440
11.3646 11.3646 11.4673 11.4673
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 2.6243 ( 2686 PWs) bands (ev):
0.4255 0.4255 0.5034 0.5034 1.1153 1.1153 1.1706 1.1706
1.3269 1.3269 3.5001 3.5001 6.0615 6.0615 8.3897 8.3897
8.8370 8.8370 9.6104 9.6105 9.9278 9.9279 10.3250 10.3250
11.3233 11.3235 11.8269 11.8269
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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249-0.2516 ( 2690 PWs) bands (ev):
0.2933 0.2933 0.4496 0.4496 1.1443 1.1443 1.1770 1.1770
1.4565 1.4565 2.8475 2.8475 5.1460 5.1460 7.8495 7.8495
8.2796 8.2796 9.3809 9.3809 10.5274 10.5274 11.0094 11.0094
11.2113 11.2113 11.6395 11.6395
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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 0.0359 ( 2679 PWs) bands (ev):
0.2484 0.2484 0.4216 0.4216 1.1508 1.1508 1.1966 1.1966
1.4955 1.4955 2.6706 2.6706 4.8651 4.8651 7.6749 7.6749
8.1168 8.1168 9.2055 9.2055 11.0291 11.0291 11.2089 11.2089
11.3194 11.3194 11.4316 11.4316
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 0.3235 ( 2688 PWs) bands (ev):
0.3215 0.3215 0.4645 0.4645 1.1388 1.1388 1.1696 1.1696
1.4313 1.4313 2.9659 2.9659 5.3258 5.3258 7.9613 7.9613
8.3859 8.3859 9.4947 9.4947 10.2855 10.2855 10.8607 10.8607
11.2160 11.2160 11.7307 11.7308
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 0.7191 0.7191 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 0.6111 ( 2685 PWs) bands (ev):
0.4570 0.4570 0.5108 0.5108 1.1154 1.1154 1.1760 1.1760
1.2868 1.2868 3.7368 3.7368 6.3472 6.3472 8.5230 8.5230
9.0159 9.0159 9.4268 9.4268 9.9182 9.9182 10.3242 10.3242
11.3590 11.3590 11.7326 11.7327
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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750 0.1249 0.8987 ( 2659 PWs) bands (ev):
0.4789 0.4789 0.5063 0.5063 1.0891 1.0891 1.2159 1.2159
1.2644 1.2644 4.9452 4.9452 7.3421 7.3421 8.5167 8.5167
8.8796 8.8796 8.9221 8.9221 9.9937 9.9937 11.1620 11.1621
11.4278 11.4278 11.5148 11.5148
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-0.1977 ( 2680 PWs) bands (ev):
0.3370 0.3370 0.4219 0.4219 0.9083 0.9083 1.2715 1.2715
1.6250 1.6250 6.7924 6.7924 7.3308 7.3308 7.8351 7.8351
8.1867 8.1867 8.7955 8.7955 10.5801 10.5801 11.5524 11.5524
11.7330 11.7330 12.5583 12.5583
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339 0.0899 ( 2682 PWs) bands (ev):
0.3175 0.3175 0.4149 0.4149 0.8925 0.8925 1.2745 1.2745
1.6683 1.6683 6.7666 6.7666 7.2584 7.2584 7.7471 7.7471
8.4605 8.4605 8.9613 8.9613 10.4973 10.4974 11.4329 11.4329
11.7536 11.7536 12.6320 12.6320
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339 0.3775 ( 2668 PWs) bands (ev):
0.3914 0.3914 0.4451 0.4451 0.9584 0.9584 1.2584 1.2584
1.5026 1.5026 6.5172 6.5172 7.5239 7.5239 7.8607 7.8607
8.1246 8.1246 8.6013 8.6013 10.5253 10.5253 11.5573 11.5573
11.6499 11.6499 12.1098 12.1098
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339 0.6651 ( 2674 PWs) bands (ev):
0.4672 0.4672 0.4981 0.4981 1.0796 1.0796 1.1965 1.1965
1.3101 1.3101 5.1619 5.1619 7.4577 7.4577 8.4703 8.4703
8.6539 8.6539 8.8295 8.8295 9.7814 9.7814 10.8719 10.8720
11.4050 11.4050 11.6885 11.6886
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339 0.9526 ( 2678 PWs) bands (ev):
0.4398 0.4398 0.5106 0.5106 1.1255 1.1255 1.1693 1.1693
1.3035 1.3035 3.9425 3.9425 6.4678 6.4678 8.6238 8.6238
9.0046 9.0046 9.1868 9.1868 9.7340 9.7340 10.2998 10.2998
11.5220 11.5220 11.7622 11.7623
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339 1.2402 ( 2685 PWs) bands (ev):
0.3292 0.3292 0.4861 0.4861 1.1283 1.1283 1.1732 1.1732
1.4146 1.4146 3.1588 3.1588 5.4254 5.4254 8.0704 8.0704
8.5303 8.5303 9.5172 9.5172 10.1317 10.1317 10.5814 10.5814
11.4571 11.4571 11.7492 11.7492
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 0.3299 0.3299 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-1.6357 ( 2689 PWs) bands (ev):
0.2773 0.2773 0.4405 0.4405 1.1457 1.1457 1.1831 1.1831
1.4701 1.4701 2.8456 2.8456 4.9213 4.9213 7.8206 7.8206
8.2304 8.2304 9.3149 9.3149 10.7228 10.7228 11.0471 11.0471
11.2871 11.2871 11.5506 11.5506
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-1.3481 ( 2687 PWs) bands (ev):
0.3005 0.3005 0.4654 0.4654 1.1350 1.1350 1.1785 1.1785
1.4446 1.4446 2.9871 2.9871 5.1561 5.1561 7.9335 7.9335
8.3734 8.3734 9.4214 9.4214 10.3925 10.3925 10.8104 10.8104
11.3961 11.3962 11.6357 11.6357
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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-1.0605 ( 2678 PWs) bands (ev):
0.3968 0.3968 0.5089 0.5089 1.1240 1.1240 1.1679 1.1679
1.3462 1.3462 3.5933 3.5933 6.0396 6.0396 8.4020 8.4020
8.8444 8.8444 9.3948 9.3948 10.0339 10.0340 10.1366 10.1366
11.5462 11.5462 11.8675 11.8676
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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-0.7729 ( 2672 PWs) bands (ev):
0.4787 0.4787 0.5030 0.5030 1.1205 1.1205 1.1689 1.1689
1.2806 1.2806 4.6613 4.6613 7.1543 7.1543 8.6916 8.6916
8.8238 8.8238 9.1135 9.1135 9.4692 9.4692 10.6588 10.6588
11.3966 11.3966 11.6149 11.6149
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 0.9436 0.9436 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.3339-0.4853 ( 2670 PWs) bands (ev):
0.4257 0.4257 0.4658 0.4658 1.0000 1.0000 1.2426 1.2426
1.4186 1.4186 6.0496 6.0496 7.6167 7.6167 8.0031 8.0031
8.3560 8.3560 8.5551 8.5551 10.3164 10.3164 11.3683 11.3683
11.5187 11.5187 11.8901 11.8902
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255-0.0000 ( 2666 PWs) bands (ev):
0.3825 0.3825 0.4400 0.4400 0.9445 0.9445 1.2635 1.2635
1.5221 1.5221 6.1165 6.1165 7.6084 7.6084 7.9351 7.9351
8.9899 8.9899 9.0675 9.0675 9.9490 9.9490 10.7169 10.7169
11.7249 11.7249 12.4367 12.4368
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255 0.2876 ( 2665 PWs) bands (ev):
0.4072 0.4072 0.4544 0.4544 0.9808 0.9808 1.2452 1.2452
1.4578 1.4578 6.3397 6.3397 7.7872 7.7872 7.8415 7.8415
8.3116 8.3116 8.6526 8.6526 10.3477 10.3477 11.1400 11.1400
11.2919 11.2919 11.4822 11.4822
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255 0.5752 ( 2666 PWs) bands (ev):
0.4384 0.4384 0.4838 0.4838 1.0549 1.0549 1.1966 1.1966
1.3710 1.3710 5.8666 5.8666 7.6046 7.6046 7.9719 7.9719
8.4155 8.4155 8.7413 8.7413 9.7424 9.7424 10.4691 10.4691
11.1972 11.1972 11.6981 11.6981
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255 0.8628 ( 2677 PWs) bands (ev):
0.4304 0.4304 0.4787 0.4787 1.1173 1.1173 1.1827 1.1827
1.3443 1.3443 4.6126 4.6126 7.1471 7.1471 8.5499 8.5499
8.7251 8.7251 8.8810 8.8810 9.2917 9.2917 10.2544 10.2544
11.4544 11.4544 11.7301 11.7301
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255 1.1504 ( 2684 PWs) bands (ev):
0.3597 0.3597 0.5074 0.5074 1.1408 1.1408 1.1649 1.1649
1.3750 1.3750 3.6937 3.6937 6.1254 6.1254 8.3434 8.3434
8.8638 8.8638 9.1771 9.1771 9.9066 9.9066 10.0890 10.0890
11.6513 11.6513 12.1926 12.1949
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-1.1255 1.4379 ( 2691 PWs) bands (ev):
0.3496 0.3496 0.4885 0.4885 1.1265 1.1265 1.1690 1.1690
1.3982 1.3982 3.2345 3.2345 5.4782 5.4782 8.1562 8.1562
8.5759 8.5759 9.5945 9.5945 10.0602 10.0602 10.5198 10.5198
11.4737 11.4738 11.7233 11.7234
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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 0.1977 ( 2660 PWs) bands (ev):
0.4535 0.4535 0.4843 0.4843 1.0451 1.0451 1.2164 1.2164
1.3447 1.3447 5.3887 5.3887 7.8398 7.8398 8.1286 8.1286
8.8797 8.8797 8.9980 8.9980 10.2789 10.2789 10.6611 10.6611
10.9647 10.9647 11.0742 11.0742
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 0.4853 ( 2664 PWs) bands (ev):
0.4375 0.4375 0.4737 0.4737 1.0647 1.0647 1.1941 1.1941
1.3767 1.3767 5.9963 5.9963 6.9483 6.9483 8.1200 8.1200
8.6446 8.6446 8.9305 8.9305 9.9445 9.9445 10.0352 10.0352
10.9909 10.9909 11.4672 11.4672
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 0.7729 ( 2666 PWs) bands (ev):
0.4180 0.4180 0.4423 0.4423 1.0984 1.0984 1.2061 1.2061
1.3933 1.3933 5.4591 5.4591 7.2518 7.2518 7.7684 7.7684
8.5911 8.5911 9.0318 9.0318 9.4637 9.4637 9.9677 9.9677
11.2825 11.2825 11.5626 11.5626
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 0.9617 0.9617 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 1.0605 ( 2671 PWs) bands (ev):
0.3876 0.3876 0.4767 0.4767 1.1345 1.1345 1.1847 1.1847
1.3750 1.3750 4.4702 4.4702 7.0072 7.0072 8.3743 8.3743
8.7045 8.7045 8.8380 8.8380 9.4285 9.4285 10.1472 10.1472
11.5449 11.5449 11.7678 11.7678
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 0.9970 0.9970 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 1.3481 ( 2682 PWs) bands (ev):
0.4194 0.4194 0.5099 0.5099 1.1281 1.1281 1.1674 1.1674
1.3234 1.3234 3.8631 3.8631 6.3754 6.3754 8.5550 8.5550
8.9526 8.9526 9.1931 9.1931 9.7869 9.7869 10.2266 10.2266
11.5590 11.5591 11.8409 11.8409
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171 1.6357 ( 2682 PWs) bands (ev):
0.4474 0.4474 0.5095 0.5095 1.1150 1.1150 1.1739 1.1739
1.2987 1.2987 3.7152 3.7152 6.1962 6.1962 8.5430 8.5430
8.9690 8.9690 9.4384 9.4384 9.9782 9.9782 10.2221 10.2221
11.4798 11.4799 11.7226 11.7228
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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171-1.2402 ( 2682 PWs) bands (ev):
0.4016 0.4016 0.5016 0.5016 1.1381 1.1381 1.1667 1.1667
1.3443 1.3443 4.0391 4.0391 6.5764 6.5764 8.5477 8.5477
8.9062 8.9062 9.0314 9.0314 9.5873 9.5873 10.2047 10.2047
11.5923 11.5923 11.8955 11.8955
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 0.0028 0.0028 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171-0.9526 ( 2666 PWs) bands (ev):
0.3919 0.3919 0.4610 0.4610 1.1236 1.1236 1.1969 1.1969
1.3869 1.3869 4.8045 4.8045 7.2674 7.2674 8.0699 8.0699
8.5826 8.5826 8.8662 8.8662 9.4444 9.4444 10.1067 10.1067
11.4536 11.4537 11.6469 11.6470
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 0.9904 0.9904 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171-0.6651 ( 2676 PWs) bands (ev):
0.4337 0.4337 0.4436 0.4436 1.0826 1.0826 1.2036 1.2036
1.3900 1.3900 5.8649 5.8649 6.9078 6.9078 7.8921 7.8921
8.6652 8.6652 9.0806 9.0806 9.5387 9.5387 9.8779 9.8779
11.1858 11.1858 11.5883 11.5884
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 0.0916 0.0916 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171-0.3775 ( 2660 PWs) bands (ev):
0.4430 0.4430 0.4833 0.4833 1.0582 1.0582 1.1942 1.1942
1.3655 1.3655 5.7410 5.7410 7.3499 7.3499 8.2243 8.2243
8.5891 8.5891 8.8578 8.8578 10.2408 10.2408 10.3519 10.3519
10.8428 10.8428 11.2180 11.2180
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.9171-0.0899 ( 2654 PWs) bands (ev):
0.4576 0.4576 0.4820 0.4820 1.0381 1.0381 1.2334 1.2334
1.3341 1.3341 5.2741 5.2741 7.9104 7.9104 8.0846 8.0846
9.0878 9.0878 9.3118 9.3118 9.9610 9.9610 10.4207 10.4207
11.2783 11.2784 11.4216 11.4217
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 0.3954 ( 2662 PWs) bands (ev):
0.4497 0.4497 0.4734 0.4734 1.1032 1.1032 1.1877 1.1877
1.3445 1.3445 4.8691 4.8691 7.2822 7.2822 7.9611 7.9611
9.0012 9.0012 9.2992 9.2992 9.6735 9.6735 10.1540 10.1540
11.1481 11.1481 11.3032 11.3032
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 0.6830 ( 2666 PWs) bands (ev):
0.4047 0.4047 0.4392 0.4392 1.1031 1.1031 1.2128 1.2128
1.4066 1.4066 5.7992 5.7992 6.4974 6.4974 7.8037 7.8037
8.7426 8.7426 9.3056 9.3056 9.6304 9.6304 9.8409 9.8409
11.2484 11.2484 11.4506 11.4506
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 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 0.9706 ( 2668 PWs) bands (ev):
0.4122 0.4122 0.4424 0.4424 1.1015 1.1015 1.2075 1.2075
1.3965 1.3965 5.4535 5.4535 7.1016 7.1016 7.9033 7.9033
8.4604 8.4604 9.1408 9.1408 9.4982 9.4982 9.9577 9.9577
11.2888 11.2888 11.5323 11.5324
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 0.6656 0.6656 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 1.2582 ( 2667 PWs) bands (ev):
0.4610 0.4610 0.4833 0.4833 1.1079 1.1079 1.1785 1.1785
1.3214 1.3214 4.7557 4.7557 7.2820 7.2820 8.5128 8.5128
8.6884 8.6884 9.1551 9.1551 9.2940 9.2940 10.3835 10.3835
11.3566 11.3566 11.6174 11.6175
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 1.5458 ( 2670 PWs) bands (ev):
0.4892 0.4892 0.5179 0.5179 1.1473 1.1473 1.1629 1.1629
1.2353 1.2353 4.4517 4.4517 7.0383 7.0383 8.6386 8.6386
9.0575 9.0575 9.1992 9.1992 9.7255 9.7255 10.8221 10.8221
11.3543 11.3543 11.4826 11.4826
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 1.8334 ( 2669 PWs) bands (ev):
0.4718 0.4718 0.4954 0.4954 1.1164 1.1164 1.1712 1.1712
1.2969 1.2969 4.6367 4.6367 7.1965 7.1965 8.6223 8.6223
8.7903 8.7903 9.1605 9.1605 9.4025 9.4025 10.5193 10.5193
11.3608 11.3608 11.5900 11.5900
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 0.9996 0.9996 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087-1.0425 ( 2665 PWs) bands (ev):
0.4229 0.4229 0.4499 0.4499 1.1004 1.1004 1.2015 1.2015
1.3827 1.3827 5.2526 5.2526 7.3083 7.3083 7.9750 7.9750
8.4657 8.4657 9.1407 9.1407 9.3849 9.3849 10.0383 10.0383
11.3102 11.3102 11.5821 11.5821
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 0.9999 0.9999 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087-0.7549 ( 2665 PWs) bands (ev):
0.4006 0.4006 0.4359 0.4359 1.1038 1.1038 1.2146 1.2146
1.4113 1.4113 5.9579 5.9579 6.3948 6.3948 7.8099 7.8099
8.6483 8.6483 9.2434 9.2434 9.7354 9.7354 9.7857 9.7857
11.2505 11.2505 11.4336 11.4337
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087-0.4673 ( 2665 PWs) bands (ev):
0.4363 0.4363 0.4626 0.4626 1.1011 1.1011 1.1958 1.1958
1.3655 1.3655 5.0736 5.0736 7.1143 7.1143 7.8950 7.8950
9.0005 9.0005 9.2967 9.2967 9.5709 9.5709 10.0337 10.0337
11.1975 11.1976 11.4076 11.4076
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 0.0094 0.0094 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087-0.1797 ( 2661 PWs) bands (ev):
0.4814 0.4814 0.5055 0.5055 1.1281 1.1281 1.1654 1.1654
1.2708 1.2708 4.4397 4.4397 7.5380 7.5380 8.1548 8.1548
9.0879 9.0879 9.4877 9.4877 9.9069 9.9069 10.5768 10.5768
10.8848 10.8848 11.1002 11.1002
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 0.8116 0.8116 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.7087 0.1078 ( 2669 PWs) bands (ev):
0.4869 0.4869 0.5127 0.5127 1.1402 1.1402 1.1623 1.1623
1.2478 1.2478 4.3653 4.3653 7.5601 7.5601 8.1831 8.1831
9.1989 9.1989 9.5518 9.5518 9.8698 9.8698 10.6508 10.6508
10.7983 10.7983 11.2079 11.2079
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 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670-0.7909 ( 2664 PWs) bands (ev):
0.3999 0.3999 0.4353 0.4353 1.1039 1.1039 1.2147 1.2147
1.4119 1.4119 5.9536 5.9536 6.4048 6.4048 8.0353 8.0353
8.3153 8.3153 9.2887 9.2887 9.7691 9.7691 9.8046 9.8046
11.2511 11.2511 11.4361 11.4361
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670-0.5033 ( 2662 PWs) bands (ev):
0.4293 0.4293 0.4561 0.4561 1.1006 1.1006 1.1988 1.1988
1.3746 1.3746 5.1717 5.1717 7.1477 7.1477 8.0203 8.0203
8.6457 8.6457 9.3343 9.3343 9.3879 9.3879 10.0387 10.0387
11.2779 11.2779 11.5108 11.5108
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 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670-0.2157 ( 2662 PWs) bands (ev):
0.4770 0.4770 0.5010 0.5010 1.1220 1.1220 1.1682 1.1682
1.2840 1.2840 4.5372 4.5372 7.3093 7.3093 8.4017 8.4017
8.9621 8.9621 9.2665 9.2665 9.6809 9.6809 10.5593 10.5593
11.2045 11.2046 11.3206 11.3206
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670 0.0719 ( 2664 PWs) bands (ev):
0.4884 0.4884 0.5157 0.5157 1.1446 1.1446 1.1624 1.1624
1.2399 1.2399 4.3998 4.3998 7.2713 7.2713 8.4483 8.4483
9.1854 9.1854 9.3016 9.3016 9.7564 9.7564 10.7731 10.7731
11.1490 11.1490 11.3561 11.3561
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670 0.3595 ( 2660 PWs) bands (ev):
0.4556 0.4556 0.4781 0.4781 1.1052 1.1052 1.1830 1.1830
1.3331 1.3331 4.8011 4.8011 7.3196 7.3196 8.2045 8.2045
8.8292 8.8292 9.2155 9.2155 9.5105 9.5105 10.2725 10.2725
11.2494 11.2494 11.4333 11.4333
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 0.4465 0.4465 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.6670 0.6471 ( 2661 PWs) bands (ev):
0.4080 0.4080 0.4408 0.4408 1.1024 1.1024 1.2105 1.2105
1.4022 1.4022 5.6144 5.6144 6.7466 6.7466 8.0033 8.0033
8.4241 8.4241 9.3144 9.3144 9.5837 9.5837 9.9023 9.9023
11.2646 11.2646 11.4811 11.4811
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 0.0037 0.0037 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-0.5932 ( 2665 PWs) bands (ev):
0.4347 0.4347 0.4566 0.4566 1.0740 1.0740 1.1999 1.1999
1.3857 1.3857 6.0674 6.0674 6.7412 6.7412 8.1373 8.1373
8.4274 8.4274 9.1615 9.1615 9.7347 9.7347 9.8242 9.8242
11.1220 11.1220 11.5834 11.5834
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-0.3056 ( 2666 PWs) bands (ev):
0.4469 0.4469 0.4860 0.4860 1.0536 1.0536 1.2005 1.2005
1.3574 1.3574 5.5996 5.5996 7.5965 7.5965 8.2900 8.2900
8.5101 8.5101 8.8086 8.8086 10.1418 10.1418 10.6405 10.6405
10.9239 10.9239 11.3433 11.3433
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-0.0180 ( 2666 PWs) bands (ev):
0.4588 0.4588 0.4826 0.4826 1.0372 1.0372 1.2391 1.2391
1.3311 1.3311 5.2890 5.2890 7.7316 7.7316 8.2143 8.2143
8.9102 8.9102 9.2219 9.2219 9.8732 9.8732 10.9424 10.9425
11.4080 11.4081 11.5814 11.5815
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754 0.2696 ( 2664 PWs) bands (ev):
0.4492 0.4492 0.4862 0.4862 1.0511 1.0511 1.2053 1.2053
1.3532 1.3532 5.5340 5.5340 7.6599 7.6599 8.2829 8.2829
8.5793 8.5793 8.8114 8.8114 10.1568 10.1568 10.7548 10.7548
10.9597 10.9598 11.2933 11.2934
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754 0.5572 ( 2666 PWs) bands (ev):
0.4351 0.4351 0.4630 0.4630 1.0703 1.0703 1.1977 1.1977
1.3830 1.3830 6.0761 6.0761 6.7933 6.7933 8.1516 8.1516
8.4462 8.4462 9.0974 9.0974 9.8079 9.8079 9.8563 9.8563
11.0902 11.0902 11.5841 11.5841
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754 0.8448 ( 2662 PWs) bands (ev):
0.4055 0.4055 0.4498 0.4498 1.1094 1.1094 1.2052 1.2052
1.3930 1.3930 5.2081 5.2081 7.1061 7.1061 7.9910 7.9910
8.4589 8.4589 9.1917 9.1917 9.4813 9.4813 10.0167 10.0167
11.3343 11.3343 11.5305 11.5305
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8732 0.8732 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-2.0311 ( 2677 PWs) bands (ev):
0.3905 0.3905 0.4899 0.4899 1.1394 1.1394 1.1774 1.1774
1.3644 1.3644 4.2451 4.2451 6.8896 6.8896 8.1790 8.1790
8.9363 8.9363 9.1123 9.1123 9.4636 9.4636 10.1457 10.1457
11.5692 11.5692 11.7384 11.7384
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 0.9620 0.9620 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-1.7435 ( 2674 PWs) bands (ev):
0.4326 0.4326 0.5127 0.5127 1.1226 1.1226 1.1710 1.1710
1.3107 1.3107 3.7112 3.7112 6.4849 6.4849 8.3891 8.3891
8.9726 8.9726 9.3653 9.3653 9.8918 9.8918 10.2945 10.2945
11.3347 11.3347 11.8035 11.8036
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-1.4559 ( 2677 PWs) bands (ev):
0.4386 0.4386 0.5123 0.5123 1.1198 1.1198 1.1722 1.1722
1.3054 1.3054 3.6791 3.6791 6.4570 6.4570 8.3964 8.3964
8.9722 8.9722 9.4106 9.4106 9.9044 9.9044 10.3277 10.3277
11.2882 11.2882 11.7987 11.7987
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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-1.1683 ( 2676 PWs) bands (ev):
0.3933 0.3933 0.4950 0.4950 1.1403 1.1403 1.1735 1.1735
1.3581 1.3581 4.1525 4.1525 6.8285 6.8285 8.2197 8.2197
8.9553 8.9553 9.1332 9.1332 9.5083 9.5083 10.1563 10.1563
11.5702 11.5702 11.7620 11.7620
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 0.4859 0.4859 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.8754-0.8807 ( 2664 PWs) bands (ev):
0.4001 0.4001 0.4538 0.4538 1.1146 1.1146 1.2035 1.2035
1.3918 1.3918 5.0698 5.0698 7.1359 7.1359 7.9788 7.9788
8.5131 8.5131 9.1549 9.1549 9.4778 9.4778 10.0468 10.0468
11.3693 11.3693 11.5448 11.5448
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 0.8986 0.8986 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-0.3954 ( 2665 PWs) bands (ev):
0.4196 0.4196 0.4686 0.4686 1.0079 1.0079 1.2273 1.2273
1.4197 1.4197 6.3956 6.3956 7.4431 7.4431 8.0456 8.0456
8.3354 8.3354 8.5121 8.5121 10.2481 10.2481 10.9575 10.9575
11.0850 11.0850 11.6351 11.6352
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-0.1078 ( 2671 PWs) bands (ev):
0.3872 0.3872 0.4421 0.4421 0.9505 0.9505 1.2614 1.2614
1.5114 1.5114 6.1874 6.1874 7.6057 7.6057 7.9647 7.9647
8.5572 8.5572 9.1409 9.1409 9.8972 9.8972 11.1664 11.1664
11.7201 11.7201 12.1261 12.1279
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838 0.1797 ( 2669 PWs) bands (ev):
0.3942 0.3942 0.4453 0.4453 0.9598 0.9598 1.2570 1.2570
1.4938 1.4938 6.2461 6.2461 7.6432 7.6432 7.9896 7.9896
8.4362 8.4362 8.8939 8.8939 10.0775 10.0775 11.2413 11.2413
11.5648 11.5648 11.8840 11.8841
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838 0.4673 ( 2670 PWs) bands (ev):
0.4271 0.4271 0.4775 0.4775 1.0270 1.0270 1.2135 1.2135
1.3973 1.3973 6.2693 6.2693 7.3955 7.3955 8.0969 8.0969
8.3479 8.3479 8.5605 8.5605 10.1102 10.1102 10.7264 10.7264
11.0602 11.0602 11.6895 11.6895
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838 0.7549 ( 2672 PWs) bands (ev):
0.4539 0.4539 0.4692 0.4692 1.0953 1.0953 1.1871 1.1871
1.3461 1.3461 5.0564 5.0564 7.4467 7.4467 8.2657 8.2657
8.5448 8.5448 9.1189 9.1189 9.3128 9.3128 10.2614 10.2614
11.3057 11.3057 11.6285 11.6286
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838 1.0425 ( 2682 PWs) bands (ev):
0.3812 0.3812 0.5017 0.5017 1.1467 1.1467 1.1644 1.1644
1.3613 1.3613 3.9581 3.9581 6.5571 6.5571 8.3558 8.3558
8.9277 8.9277 9.0718 9.0718 9.6403 9.6403 10.1435 10.1435
11.6271 11.6272 11.9394 11.9394
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 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-1.8334 ( 2685 PWs) bands (ev):
0.3466 0.3466 0.5018 0.5018 1.1277 1.1277 1.1714 1.1714
1.3930 1.3930 3.2977 3.2977 5.7857 5.7857 8.1373 8.1373
8.6770 8.6770 9.4623 9.4623 10.0140 10.0140 10.3521 10.3521
11.5228 11.5229 11.9196 11.9196
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 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-1.5458 ( 2690 PWs) bands (ev):
0.3540 0.3540 0.4802 0.4802 1.1303 1.1303 1.1662 1.1662
1.4006 1.4006 3.1179 3.1179 5.5475 5.5475 8.0946 8.0946
8.5198 8.5198 9.6292 9.6292 10.0440 10.0440 10.6732 10.6732
11.2504 11.2504 11.8115 11.8115
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-1.2582 ( 2681 PWs) bands (ev):
0.3486 0.3486 0.5074 0.5074 1.1314 1.1314 1.1706 1.1706
1.3872 1.3872 3.4179 3.4179 5.9380 5.9380 8.1752 8.1752
8.7608 8.7608 9.3556 9.3556 10.0224 10.0224 10.1955 10.1955
11.6007 11.6007 12.0282 12.0283
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-0.9706 ( 2678 PWs) bands (ev):
0.3999 0.3999 0.4938 0.4938 1.1373 1.1373 1.1729 1.1729
1.3526 1.3526 4.1958 4.1958 6.7957 6.7957 8.4051 8.4051
8.8899 8.8899 9.0465 9.0465 9.4779 9.4779 10.1884 10.1884
11.5642 11.5642 11.8034 11.8034
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.0838-0.6830 ( 2672 PWs) bands (ev):
0.4507 0.4507 0.4763 0.4763 1.0798 1.0798 1.1886 1.1886
1.3530 1.3530 5.3793 5.3793 7.5626 7.5626 8.1402 8.1402
8.4712 8.4712 8.9834 8.9834 9.4963 9.4963 10.2964 10.2964
11.2305 11.2305 11.6562 11.6562
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 0.6956 0.6956 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-0.1977 ( 2680 PWs) bands (ev):
0.3370 0.3370 0.4219 0.4219 0.9083 0.9083 1.2715 1.2715
1.6250 1.6250 6.7924 6.7924 7.3308 7.3308 7.8351 7.8351
8.1867 8.1867 8.7955 8.7955 10.5801 10.5801 11.5524 11.5524
11.7330 11.7330 12.5583 12.5583
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922 0.0899 ( 2682 PWs) bands (ev):
0.3175 0.3175 0.4149 0.4149 0.8925 0.8925 1.2745 1.2745
1.6683 1.6683 6.7666 6.7666 7.2584 7.2584 7.7471 7.7471
8.4605 8.4605 8.9613 8.9613 10.4973 10.4973 11.4329 11.4329
11.7536 11.7536 12.6320 12.6320
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922 0.3775 ( 2668 PWs) bands (ev):
0.3914 0.3914 0.4451 0.4451 0.9584 0.9584 1.2584 1.2584
1.5026 1.5026 6.5172 6.5172 7.5239 7.5239 7.8607 7.8607
8.1246 8.1246 8.6013 8.6013 10.5253 10.5253 11.5573 11.5573
11.6499 11.6499 12.1098 12.1098
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922 0.6651 ( 2674 PWs) bands (ev):
0.4672 0.4672 0.4981 0.4981 1.0796 1.0796 1.1965 1.1965
1.3101 1.3101 5.1619 5.1619 7.4577 7.4577 8.4703 8.4703
8.6539 8.6539 8.8295 8.8295 9.7814 9.7814 10.8719 10.8719
11.4050 11.4050 11.6885 11.6886
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922 0.9526 ( 2678 PWs) bands (ev):
0.4398 0.4398 0.5106 0.5106 1.1255 1.1255 1.1693 1.1693
1.3035 1.3035 3.9425 3.9425 6.4678 6.4678 8.6238 8.6238
9.0046 9.0046 9.1868 9.1868 9.7340 9.7340 10.2998 10.2998
11.5220 11.5220 11.7622 11.7623
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922 1.2402 ( 2685 PWs) bands (ev):
0.3292 0.3292 0.4861 0.4861 1.1283 1.1283 1.1732 1.1732
1.4146 1.4146 3.1588 3.1588 5.4254 5.4254 8.0704 8.0704
8.5303 8.5303 9.5172 9.5172 10.1317 10.1317 10.5814 10.5814
11.4572 11.4572 11.7492 11.7492
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 0.3299 0.3299 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-1.6357 ( 2689 PWs) bands (ev):
0.2773 0.2773 0.4405 0.4405 1.1457 1.1457 1.1831 1.1831
1.4701 1.4701 2.8456 2.8456 4.9213 4.9213 7.8206 7.8206
8.2304 8.2304 9.3149 9.3149 10.7228 10.7228 11.0471 11.0471
11.2871 11.2871 11.5506 11.5506
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-1.3481 ( 2687 PWs) bands (ev):
0.3005 0.3005 0.4654 0.4654 1.1350 1.1350 1.1785 1.1785
1.4446 1.4446 2.9871 2.9871 5.1561 5.1561 7.9335 7.9335
8.3734 8.3734 9.4214 9.4214 10.3925 10.3925 10.8104 10.8104
11.3961 11.3961 11.6357 11.6357
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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-1.0605 ( 2678 PWs) bands (ev):
0.3968 0.3968 0.5089 0.5089 1.1240 1.1240 1.1679 1.1679
1.3462 1.3462 3.5933 3.5933 6.0396 6.0396 8.4020 8.4020
8.8444 8.8444 9.3948 9.3948 10.0339 10.0340 10.1366 10.1366
11.5462 11.5465 11.8675 11.8677
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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-0.7729 ( 2672 PWs) bands (ev):
0.4787 0.4787 0.5030 0.5030 1.1205 1.1205 1.1689 1.1689
1.2806 1.2806 4.6613 4.6613 7.1543 7.1543 8.6916 8.6916
8.8238 8.8238 9.1135 9.1135 9.4692 9.4692 10.6588 10.6588
11.3966 11.3966 11.6149 11.6149
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 0.9436 0.9436 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 1.2922-0.4853 ( 2670 PWs) bands (ev):
0.4257 0.4257 0.4658 0.4658 1.0000 1.0000 1.2426 1.2426
1.4186 1.4186 6.0496 6.0496 7.6167 7.6167 8.0031 8.0031
8.3560 8.3560 8.5551 8.5551 10.3164 10.3164 11.3683 11.3683
11.5187 11.5187 11.8902 11.8902
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-1.5817 ( 2686 PWs) bands (ev):
0.2851 0.2851 0.4034 0.4034 0.8695 0.8695 1.2785 1.2785
1.7409 1.7409 6.9865 6.9865 7.1021 7.1021 7.5966 7.5966
8.6164 8.6164 8.7471 8.7471 11.2528 11.2528 11.2899 11.2899
11.7679 11.7679 12.6227 12.6227
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-1.2942 ( 2678 PWs) bands (ev):
0.3420 0.3420 0.4254 0.4254 0.9117 0.9117 1.2721 1.2721
1.6171 1.6171 6.8328 6.8328 7.2865 7.2865 7.8536 7.8536
7.9606 7.9606 8.6477 8.6477 11.0682 11.0682 11.7203 11.7203
11.7776 11.7776 12.7059 12.7060
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-1.0066 ( 2672 PWs) bands (ev):
0.4543 0.4543 0.4817 0.4817 1.0305 1.0305 1.2428 1.2428
1.3484 1.3484 5.5116 5.5116 7.4412 7.4412 8.3325 8.3325
8.5533 8.5533 8.6498 8.6498 10.3581 10.3581 11.4607 11.4607
11.6045 11.6045 11.8525 11.8525
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-0.7190 ( 2672 PWs) bands (ev):
0.4863 0.4863 0.5171 0.5171 1.1346 1.1346 1.1743 1.1743
1.2385 1.2385 4.1772 4.1772 6.6754 6.6754 8.7218 8.7218
9.1290 9.1290 9.2378 9.2378 9.6874 9.6874 10.5960 10.5960
11.4218 11.4218 11.5542 11.5542
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-0.4314 ( 2690 PWs) bands (ev):
0.3719 0.3719 0.4857 0.4857 1.1248 1.1248 1.1658 1.1658
1.3836 1.3836 3.2595 3.2595 5.5167 5.5167 8.2186 8.2186
8.5906 8.5906 9.7322 9.7322 9.9592 9.9592 10.5135 10.5135
11.4567 11.4568 11.6774 11.6774
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1666-0.1438 ( 2690 PWs) bands (ev):
0.2626 0.2626 0.4301 0.4301 1.1484 1.1484 1.1894 1.1894
1.4832 1.4832 2.8108 2.8108 4.7737 4.7737 7.7717 7.7717
8.1767 8.1767 9.2523 9.2523 10.9067 10.9067 11.1259 11.1259
11.2742 11.2742 11.5347 11.5347
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.5075 ev
! total energy = -119.99782721 Ry
Harris-Foulkes estimate = -119.99782721 Ry
estimated scf accuracy < 2.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -45.10554036 Ry
hartree contribution = 38.72360441 Ry
xc contribution = -35.80507788 Ry
ewald contribution = -77.81064396 Ry
smearing contrib. (-TS) = -0.00016942 Ry
convergence has been achieved in 8 iterations
Writing output data file Zr2Cd.save
init_run : 16.75s CPU 17.20s WALL ( 1 calls)
electrons : 304.86s CPU 315.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 16.43s CPU 16.71s WALL ( 1 calls)
potinit : 0.06s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 255.43s CPU 265.86s WALL ( 9 calls)
sum_band : 48.60s CPU 48.86s WALL ( 9 calls)
v_of_rho : 0.21s CPU 0.21s WALL ( 9 calls)
v_h : 0.02s CPU 0.01s WALL ( 9 calls)
v_xc : 0.20s CPU 0.20s WALL ( 9 calls)
newd : 0.43s CPU 0.46s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.09s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.46s CPU 0.45s WALL ( 6441 calls)
cegterg : 251.72s CPU 254.53s WALL ( 3051 calls)
Called by sum_band:
sum_band:bec : 3.16s CPU 3.20s WALL ( 3051 calls)
addusdens : 0.42s CPU 0.43s WALL ( 9 calls)
Called by *egterg:
h_psi : 218.79s CPU 221.21s WALL ( 14637 calls)
s_psi : 1.84s CPU 1.84s WALL ( 14637 calls)
g_psi : 0.10s CPU 0.16s WALL ( 11247 calls)
cdiaghg : 37.76s CPU 38.13s WALL ( 13959 calls)
cegterg:over : 3.04s CPU 3.02s WALL ( 11247 calls)
cegterg:upda : 2.54s CPU 2.63s WALL ( 11247 calls)
cegterg:last : 1.06s CPU 1.03s WALL ( 3271 calls)
cdiaghg:chol : 2.14s CPU 2.30s WALL ( 13959 calls)
cdiaghg:inve : 0.54s CPU 0.55s WALL ( 13959 calls)
cdiaghg:para : 2.55s CPU 2.65s WALL ( 27918 calls)
Called by h_psi:
h_psi:vloc : 213.04s CPU 215.21s WALL ( 14637 calls)
h_psi:vnl : 5.54s CPU 5.82s WALL ( 14637 calls)
add_vuspsi : 2.83s CPU 2.94s WALL ( 14637 calls)
General routines
calbec : 3.52s CPU 3.73s WALL ( 17688 calls)
fft : 0.39s CPU 0.39s WALL ( 273 calls)
ffts : 0.02s CPU 0.02s WALL ( 72 calls)
fftw : 219.88s CPU 221.67s WALL ( 1227188 calls)
interpolate : 0.13s CPU 0.14s WALL ( 72 calls)
Parallel routines
fft_scatter : 70.67s CPU 71.72s WALL ( 1227533 calls)
PWSCF : 5m29.44s CPU 6m 0.69s WALL
This run was terminated on: 16:59:58 5Jan2017
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JOB DONE.
=------------------------------------------------------------------------------=