Program PWSCF v.5.1.1 starts on 21Jul2015 at 3:31:12
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 20 16 5 429 313 56
Max 21 17 6 433 327 59
Sum 999 811 257 20705 15325 2747
bravais-lattice index = 14
lattice parameter (alat) = 7.8241 a.u.
unit-cell volume = 320.4699 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 244.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.824103 celldm(2)= 0.993037 celldm(3)= 0.955996
celldm(4)= 0.474040 celldm(5)= 0.485256 celldm(6)= 0.539856
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.536097 0.835896 0.000000 )
a(3) = ( 0.463903 0.240853 0.800445 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.641345 -0.386576 )
b(2) = ( 0.000000 1.196321 -0.359972 )
b(3) = ( 0.000000 0.000000 1.249305 )
PseudoPot. # 1 for H read from file:
/home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Br read from file:
/home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5d639767687de88634f0d235e6526498
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1213 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00790 H( 1.00)
Br 7.00 79.90400 Br( 1.00)
2 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 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class:
E 1
i 2
-E -1
-i -2
Cartesian axes
number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1561632), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.3123264), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.4684895), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.6246527), wk = 0.0019531
k( 6) = ( 0.0000000 0.1495401 -0.0449965), wk = 0.0039062
k( 7) = ( 0.0000000 0.1495401 0.1111667), wk = 0.0039062
k( 8) = ( 0.0000000 0.1495401 0.2673299), wk = 0.0039062
k( 9) = ( 0.0000000 0.1495401 0.4234930), wk = 0.0039062
k( 10) = ( 0.0000000 0.1495401 -0.6696492), wk = 0.0039062
k( 11) = ( 0.0000000 0.1495401 -0.5134860), wk = 0.0039062
k( 12) = ( 0.0000000 0.1495401 -0.3573228), wk = 0.0039062
k( 13) = ( 0.0000000 0.1495401 -0.2011597), wk = 0.0039062
k( 14) = ( 0.0000000 0.2990803 -0.0899930), wk = 0.0039062
k( 15) = ( 0.0000000 0.2990803 0.0661702), wk = 0.0039062
k( 16) = ( 0.0000000 0.2990803 0.2223334), wk = 0.0039062
k( 17) = ( 0.0000000 0.2990803 0.3784966), wk = 0.0039062
k( 18) = ( 0.0000000 0.2990803 -0.7146457), wk = 0.0039062
k( 19) = ( 0.0000000 0.2990803 -0.5584825), wk = 0.0039062
k( 20) = ( 0.0000000 0.2990803 -0.4023193), wk = 0.0039062
k( 21) = ( 0.0000000 0.2990803 -0.2461561), wk = 0.0039062
k( 22) = ( 0.0000000 0.4486204 -0.1349894), wk = 0.0039062
k( 23) = ( 0.0000000 0.4486204 0.0211737), wk = 0.0039062
k( 24) = ( 0.0000000 0.4486204 0.1773369), wk = 0.0039062
k( 25) = ( 0.0000000 0.4486204 0.3335001), wk = 0.0039062
k( 26) = ( 0.0000000 0.4486204 -0.7596422), wk = 0.0039062
k( 27) = ( 0.0000000 0.4486204 -0.6034790), wk = 0.0039062
k( 28) = ( 0.0000000 0.4486204 -0.4473158), wk = 0.0039062
k( 29) = ( 0.0000000 0.4486204 -0.2911526), wk = 0.0039062
k( 30) = ( 0.0000000 -0.5981606 0.1799859), wk = 0.0019531
k( 31) = ( 0.0000000 -0.5981606 0.3361491), wk = 0.0039062
k( 32) = ( 0.0000000 -0.5981606 0.4923123), wk = 0.0039062
k( 33) = ( 0.0000000 -0.5981606 0.6484755), wk = 0.0039062
k( 34) = ( 0.0000000 -0.5981606 -0.4446668), wk = 0.0019531
k( 35) = ( 0.1250000 -0.0801681 -0.0483220), wk = 0.0039062
k( 36) = ( 0.1250000 -0.0801681 0.1078412), wk = 0.0039062
k( 37) = ( 0.1250000 -0.0801681 0.2640044), wk = 0.0039062
k( 38) = ( 0.1250000 -0.0801681 0.4201675), wk = 0.0039062
k( 39) = ( 0.1250000 -0.0801681 -0.6729747), wk = 0.0039062
k( 40) = ( 0.1250000 -0.0801681 -0.5168115), wk = 0.0039062
k( 41) = ( 0.1250000 -0.0801681 -0.3606484), wk = 0.0039062
k( 42) = ( 0.1250000 -0.0801681 -0.2044852), wk = 0.0039062
k( 43) = ( 0.1250000 0.0693721 -0.0933185), wk = 0.0039062
k( 44) = ( 0.1250000 0.0693721 0.0628447), wk = 0.0039062
k( 45) = ( 0.1250000 0.0693721 0.2190079), wk = 0.0039062
k( 46) = ( 0.1250000 0.0693721 0.3751710), wk = 0.0039062
k( 47) = ( 0.1250000 0.0693721 -0.7179712), wk = 0.0039062
k( 48) = ( 0.1250000 0.0693721 -0.5618080), wk = 0.0039062
k( 49) = ( 0.1250000 0.0693721 -0.4056448), wk = 0.0039062
k( 50) = ( 0.1250000 0.0693721 -0.2494817), wk = 0.0039062
k( 51) = ( 0.1250000 0.2189122 -0.1383150), wk = 0.0039062
k( 52) = ( 0.1250000 0.2189122 0.0178482), wk = 0.0039062
k( 53) = ( 0.1250000 0.2189122 0.1740114), wk = 0.0039062
k( 54) = ( 0.1250000 0.2189122 0.3301746), wk = 0.0039062
k( 55) = ( 0.1250000 0.2189122 -0.7629677), wk = 0.0039062
k( 56) = ( 0.1250000 0.2189122 -0.6068045), wk = 0.0039062
k( 57) = ( 0.1250000 0.2189122 -0.4506413), wk = 0.0039062
k( 58) = ( 0.1250000 0.2189122 -0.2944781), wk = 0.0039062
k( 59) = ( 0.1250000 0.3684523 -0.1833115), wk = 0.0039062
k( 60) = ( 0.1250000 0.3684523 -0.0271483), wk = 0.0039062
k( 61) = ( 0.1250000 0.3684523 0.1290149), wk = 0.0039062
k( 62) = ( 0.1250000 0.3684523 0.2851781), wk = 0.0039062
k( 63) = ( 0.1250000 0.3684523 -0.8079642), wk = 0.0039062
k( 64) = ( 0.1250000 0.3684523 -0.6518010), wk = 0.0039062
k( 65) = ( 0.1250000 0.3684523 -0.4956378), wk = 0.0039062
k( 66) = ( 0.1250000 0.3684523 -0.3394746), wk = 0.0039062
k( 67) = ( 0.1250000 -0.6783287 0.1316639), wk = 0.0039062
k( 68) = ( 0.1250000 -0.6783287 0.2878271), wk = 0.0039062
k( 69) = ( 0.1250000 -0.6783287 0.4439903), wk = 0.0039062
k( 70) = ( 0.1250000 -0.6783287 0.6001535), wk = 0.0039062
k( 71) = ( 0.1250000 -0.6783287 -0.4929888), wk = 0.0039062
k( 72) = ( 0.1250000 -0.6783287 -0.3368256), wk = 0.0039062
k( 73) = ( 0.1250000 -0.6783287 -0.1806624), wk = 0.0039062
k( 74) = ( 0.1250000 -0.6783287 -0.0244992), wk = 0.0039062
k( 75) = ( 0.1250000 -0.5287885 0.0866674), wk = 0.0039062
k( 76) = ( 0.1250000 -0.5287885 0.2428306), wk = 0.0039062
k( 77) = ( 0.1250000 -0.5287885 0.3989938), wk = 0.0039062
k( 78) = ( 0.1250000 -0.5287885 0.5551570), wk = 0.0039062
k( 79) = ( 0.1250000 -0.5287885 -0.5379853), wk = 0.0039062
k( 80) = ( 0.1250000 -0.5287885 -0.3818221), wk = 0.0039062
k( 81) = ( 0.1250000 -0.5287885 -0.2256589), wk = 0.0039062
k( 82) = ( 0.1250000 -0.5287885 -0.0694957), wk = 0.0039062
k( 83) = ( 0.1250000 -0.3792484 0.0416710), wk = 0.0039062
k( 84) = ( 0.1250000 -0.3792484 0.1978341), wk = 0.0039062
k( 85) = ( 0.1250000 -0.3792484 0.3539973), wk = 0.0039062
k( 86) = ( 0.1250000 -0.3792484 0.5101605), wk = 0.0039062
k( 87) = ( 0.1250000 -0.3792484 -0.5829817), wk = 0.0039062
k( 88) = ( 0.1250000 -0.3792484 -0.4268186), wk = 0.0039062
k( 89) = ( 0.1250000 -0.3792484 -0.2706554), wk = 0.0039062
k( 90) = ( 0.1250000 -0.3792484 -0.1144922), wk = 0.0039062
k( 91) = ( 0.1250000 -0.2297082 -0.0033255), wk = 0.0039062
k( 92) = ( 0.1250000 -0.2297082 0.1528377), wk = 0.0039062
k( 93) = ( 0.1250000 -0.2297082 0.3090008), wk = 0.0039062
k( 94) = ( 0.1250000 -0.2297082 0.4651640), wk = 0.0039062
k( 95) = ( 0.1250000 -0.2297082 -0.6279782), wk = 0.0039062
k( 96) = ( 0.1250000 -0.2297082 -0.4718150), wk = 0.0039062
k( 97) = ( 0.1250000 -0.2297082 -0.3156519), wk = 0.0039062
k( 98) = ( 0.1250000 -0.2297082 -0.1594887), wk = 0.0039062
k( 99) = ( 0.2500000 -0.1603362 -0.0966440), wk = 0.0039062
k( 100) = ( 0.2500000 -0.1603362 0.0595192), wk = 0.0039062
k( 101) = ( 0.2500000 -0.1603362 0.2156823), wk = 0.0039062
k( 102) = ( 0.2500000 -0.1603362 0.3718455), wk = 0.0039062
k( 103) = ( 0.2500000 -0.1603362 -0.7212967), wk = 0.0039062
k( 104) = ( 0.2500000 -0.1603362 -0.5651335), wk = 0.0039062
k( 105) = ( 0.2500000 -0.1603362 -0.4089704), wk = 0.0039062
k( 106) = ( 0.2500000 -0.1603362 -0.2528072), wk = 0.0039062
k( 107) = ( 0.2500000 -0.0107960 -0.1416405), wk = 0.0039062
k( 108) = ( 0.2500000 -0.0107960 0.0145227), wk = 0.0039062
k( 109) = ( 0.2500000 -0.0107960 0.1706859), wk = 0.0039062
k( 110) = ( 0.2500000 -0.0107960 0.3268490), wk = 0.0039062
k( 111) = ( 0.2500000 -0.0107960 -0.7662932), wk = 0.0039062
k( 112) = ( 0.2500000 -0.0107960 -0.6101300), wk = 0.0039062
k( 113) = ( 0.2500000 -0.0107960 -0.4539668), wk = 0.0039062
k( 114) = ( 0.2500000 -0.0107960 -0.2978037), wk = 0.0039062
k( 115) = ( 0.2500000 0.1387441 -0.1866370), wk = 0.0039062
k( 116) = ( 0.2500000 0.1387441 -0.0304738), wk = 0.0039062
k( 117) = ( 0.2500000 0.1387441 0.1256894), wk = 0.0039062
k( 118) = ( 0.2500000 0.1387441 0.2818526), wk = 0.0039062
k( 119) = ( 0.2500000 0.1387441 -0.8112897), wk = 0.0039062
k( 120) = ( 0.2500000 0.1387441 -0.6551265), wk = 0.0039062
k( 121) = ( 0.2500000 0.1387441 -0.4989633), wk = 0.0039062
k( 122) = ( 0.2500000 0.1387441 -0.3428001), wk = 0.0039062
k( 123) = ( 0.2500000 0.2882843 -0.2316335), wk = 0.0039062
k( 124) = ( 0.2500000 0.2882843 -0.0754703), wk = 0.0039062
k( 125) = ( 0.2500000 0.2882843 0.0806929), wk = 0.0039062
k( 126) = ( 0.2500000 0.2882843 0.2368561), wk = 0.0039062
k( 127) = ( 0.2500000 0.2882843 -0.8562862), wk = 0.0039062
k( 128) = ( 0.2500000 0.2882843 -0.7001230), wk = 0.0039062
k( 129) = ( 0.2500000 0.2882843 -0.5439598), wk = 0.0039062
k( 130) = ( 0.2500000 0.2882843 -0.3877966), wk = 0.0039062
k( 131) = ( 0.2500000 -0.7584967 0.0833419), wk = 0.0039062
k( 132) = ( 0.2500000 -0.7584967 0.2395051), wk = 0.0039062
k( 133) = ( 0.2500000 -0.7584967 0.3956683), wk = 0.0039062
k( 134) = ( 0.2500000 -0.7584967 0.5518315), wk = 0.0039062
k( 135) = ( 0.2500000 -0.7584967 -0.5413108), wk = 0.0039062
k( 136) = ( 0.2500000 -0.7584967 -0.3851476), wk = 0.0039062
k( 137) = ( 0.2500000 -0.7584967 -0.2289844), wk = 0.0039062
k( 138) = ( 0.2500000 -0.7584967 -0.0728213), wk = 0.0039062
k( 139) = ( 0.2500000 -0.6089566 0.0383454), wk = 0.0039062
k( 140) = ( 0.2500000 -0.6089566 0.1945086), wk = 0.0039062
k( 141) = ( 0.2500000 -0.6089566 0.3506718), wk = 0.0039062
k( 142) = ( 0.2500000 -0.6089566 0.5068350), wk = 0.0039062
k( 143) = ( 0.2500000 -0.6089566 -0.5863073), wk = 0.0039062
k( 144) = ( 0.2500000 -0.6089566 -0.4301441), wk = 0.0039062
k( 145) = ( 0.2500000 -0.6089566 -0.2739809), wk = 0.0039062
k( 146) = ( 0.2500000 -0.6089566 -0.1178177), wk = 0.0039062
k( 147) = ( 0.2500000 -0.4594165 -0.0066510), wk = 0.0039062
k( 148) = ( 0.2500000 -0.4594165 0.1495121), wk = 0.0039062
k( 149) = ( 0.2500000 -0.4594165 0.3056753), wk = 0.0039062
k( 150) = ( 0.2500000 -0.4594165 0.4618385), wk = 0.0039062
k( 151) = ( 0.2500000 -0.4594165 -0.6313037), wk = 0.0039062
k( 152) = ( 0.2500000 -0.4594165 -0.4751406), wk = 0.0039062
k( 153) = ( 0.2500000 -0.4594165 -0.3189774), wk = 0.0039062
k( 154) = ( 0.2500000 -0.4594165 -0.1628142), wk = 0.0039062
k( 155) = ( 0.2500000 -0.3098763 -0.0516475), wk = 0.0039062
k( 156) = ( 0.2500000 -0.3098763 0.1045157), wk = 0.0039062
k( 157) = ( 0.2500000 -0.3098763 0.2606788), wk = 0.0039062
k( 158) = ( 0.2500000 -0.3098763 0.4168420), wk = 0.0039062
k( 159) = ( 0.2500000 -0.3098763 -0.6763002), wk = 0.0039062
k( 160) = ( 0.2500000 -0.3098763 -0.5201371), wk = 0.0039062
k( 161) = ( 0.2500000 -0.3098763 -0.3639739), wk = 0.0039062
k( 162) = ( 0.2500000 -0.3098763 -0.2078107), wk = 0.0039062
k( 163) = ( 0.3750000 -0.2405043 -0.1449660), wk = 0.0039062
k( 164) = ( 0.3750000 -0.2405043 0.0111972), wk = 0.0039062
k( 165) = ( 0.3750000 -0.2405043 0.1673603), wk = 0.0039062
k( 166) = ( 0.3750000 -0.2405043 0.3235235), wk = 0.0039062
k( 167) = ( 0.3750000 -0.2405043 -0.7696187), wk = 0.0039062
k( 168) = ( 0.3750000 -0.2405043 -0.6134555), wk = 0.0039062
k( 169) = ( 0.3750000 -0.2405043 -0.4572924), wk = 0.0039062
k( 170) = ( 0.3750000 -0.2405043 -0.3011292), wk = 0.0039062
k( 171) = ( 0.3750000 -0.0909641 -0.1899625), wk = 0.0039062
k( 172) = ( 0.3750000 -0.0909641 -0.0337993), wk = 0.0039062
k( 173) = ( 0.3750000 -0.0909641 0.1223639), wk = 0.0039062
k( 174) = ( 0.3750000 -0.0909641 0.2785270), wk = 0.0039062
k( 175) = ( 0.3750000 -0.0909641 -0.8146152), wk = 0.0039062
k( 176) = ( 0.3750000 -0.0909641 -0.6584520), wk = 0.0039062
k( 177) = ( 0.3750000 -0.0909641 -0.5022888), wk = 0.0039062
k( 178) = ( 0.3750000 -0.0909641 -0.3461257), wk = 0.0039062
k( 179) = ( 0.3750000 0.0585760 -0.2349590), wk = 0.0039062
k( 180) = ( 0.3750000 0.0585760 -0.0787958), wk = 0.0039062
k( 181) = ( 0.3750000 0.0585760 0.0773674), wk = 0.0039062
k( 182) = ( 0.3750000 0.0585760 0.2335306), wk = 0.0039062
k( 183) = ( 0.3750000 0.0585760 -0.8596117), wk = 0.0039062
k( 184) = ( 0.3750000 0.0585760 -0.7034485), wk = 0.0039062
k( 185) = ( 0.3750000 0.0585760 -0.5472853), wk = 0.0039062
k( 186) = ( 0.3750000 0.0585760 -0.3911221), wk = 0.0039062
k( 187) = ( 0.3750000 0.2081162 -0.2799555), wk = 0.0039062
k( 188) = ( 0.3750000 0.2081162 -0.1237923), wk = 0.0039062
k( 189) = ( 0.3750000 0.2081162 0.0323709), wk = 0.0039062
k( 190) = ( 0.3750000 0.2081162 0.1885341), wk = 0.0039062
k( 191) = ( 0.3750000 0.2081162 -0.9046082), wk = 0.0039062
k( 192) = ( 0.3750000 0.2081162 -0.7484450), wk = 0.0039062
k( 193) = ( 0.3750000 0.2081162 -0.5922818), wk = 0.0039062
k( 194) = ( 0.3750000 0.2081162 -0.4361186), wk = 0.0039062
k( 195) = ( 0.3750000 -0.8386648 0.0350199), wk = 0.0039062
k( 196) = ( 0.3750000 -0.8386648 0.1911831), wk = 0.0039062
k( 197) = ( 0.3750000 -0.8386648 0.3473463), wk = 0.0039062
k( 198) = ( 0.3750000 -0.8386648 0.5035095), wk = 0.0039062
k( 199) = ( 0.3750000 -0.8386648 -0.5896328), wk = 0.0039062
k( 200) = ( 0.3750000 -0.8386648 -0.4334696), wk = 0.0039062
k( 201) = ( 0.3750000 -0.8386648 -0.2773064), wk = 0.0039062
k( 202) = ( 0.3750000 -0.8386648 -0.1211433), wk = 0.0039062
k( 203) = ( 0.3750000 -0.6891247 -0.0099766), wk = 0.0039062
k( 204) = ( 0.3750000 -0.6891247 0.1461866), wk = 0.0039062
k( 205) = ( 0.3750000 -0.6891247 0.3023498), wk = 0.0039062
k( 206) = ( 0.3750000 -0.6891247 0.4585130), wk = 0.0039062
k( 207) = ( 0.3750000 -0.6891247 -0.6346293), wk = 0.0039062
k( 208) = ( 0.3750000 -0.6891247 -0.4784661), wk = 0.0039062
k( 209) = ( 0.3750000 -0.6891247 -0.3223029), wk = 0.0039062
k( 210) = ( 0.3750000 -0.6891247 -0.1661397), wk = 0.0039062
k( 211) = ( 0.3750000 -0.5395845 -0.0549730), wk = 0.0039062
k( 212) = ( 0.3750000 -0.5395845 0.1011901), wk = 0.0039062
k( 213) = ( 0.3750000 -0.5395845 0.2573533), wk = 0.0039062
k( 214) = ( 0.3750000 -0.5395845 0.4135165), wk = 0.0039062
k( 215) = ( 0.3750000 -0.5395845 -0.6796257), wk = 0.0039062
k( 216) = ( 0.3750000 -0.5395845 -0.5234626), wk = 0.0039062
k( 217) = ( 0.3750000 -0.5395845 -0.3672994), wk = 0.0039062
k( 218) = ( 0.3750000 -0.5395845 -0.2111362), wk = 0.0039062
k( 219) = ( 0.3750000 -0.3900444 -0.0999695), wk = 0.0039062
k( 220) = ( 0.3750000 -0.3900444 0.0561937), wk = 0.0039062
k( 221) = ( 0.3750000 -0.3900444 0.2123568), wk = 0.0039062
k( 222) = ( 0.3750000 -0.3900444 0.3685200), wk = 0.0039062
k( 223) = ( 0.3750000 -0.3900444 -0.7246222), wk = 0.0039062
k( 224) = ( 0.3750000 -0.3900444 -0.5684591), wk = 0.0039062
k( 225) = ( 0.3750000 -0.3900444 -0.4122959), wk = 0.0039062
k( 226) = ( 0.3750000 -0.3900444 -0.2561327), wk = 0.0039062
k( 227) = ( -0.5000000 0.3206723 0.1932880), wk = 0.0019531
k( 228) = ( -0.5000000 0.3206723 0.3494512), wk = 0.0039062
k( 229) = ( -0.5000000 0.3206723 0.5056144), wk = 0.0039062
k( 230) = ( -0.5000000 0.3206723 0.6617775), wk = 0.0039062
k( 231) = ( -0.5000000 0.3206723 -0.4313647), wk = 0.0019531
k( 232) = ( -0.5000000 0.4702125 0.1482915), wk = 0.0039062
k( 233) = ( -0.5000000 0.4702125 0.3044547), wk = 0.0039062
k( 234) = ( -0.5000000 0.4702125 0.4606179), wk = 0.0039062
k( 235) = ( -0.5000000 0.4702125 0.6167811), wk = 0.0039062
k( 236) = ( -0.5000000 0.4702125 -0.4763612), wk = 0.0039062
k( 237) = ( -0.5000000 0.4702125 -0.3201980), wk = 0.0039062
k( 238) = ( -0.5000000 0.4702125 -0.1640348), wk = 0.0039062
k( 239) = ( -0.5000000 0.4702125 -0.0078717), wk = 0.0039062
k( 240) = ( -0.5000000 0.6197526 0.1032950), wk = 0.0039062
k( 241) = ( -0.5000000 0.6197526 0.2594582), wk = 0.0039062
k( 242) = ( -0.5000000 0.6197526 0.4156214), wk = 0.0039062
k( 243) = ( -0.5000000 0.6197526 0.5717846), wk = 0.0039062
k( 244) = ( -0.5000000 0.6197526 -0.5213577), wk = 0.0039062
k( 245) = ( -0.5000000 0.6197526 -0.3651945), wk = 0.0039062
k( 246) = ( -0.5000000 0.6197526 -0.2090313), wk = 0.0039062
k( 247) = ( -0.5000000 0.6197526 -0.0528681), wk = 0.0039062
k( 248) = ( -0.5000000 0.7692928 0.0582986), wk = 0.0039062
k( 249) = ( -0.5000000 0.7692928 0.2144617), wk = 0.0039062
k( 250) = ( -0.5000000 0.7692928 0.3706249), wk = 0.0039062
k( 251) = ( -0.5000000 0.7692928 0.5267881), wk = 0.0039062
k( 252) = ( -0.5000000 0.7692928 -0.5663541), wk = 0.0039062
k( 253) = ( -0.5000000 0.7692928 -0.4101910), wk = 0.0039062
k( 254) = ( -0.5000000 0.7692928 -0.2540278), wk = 0.0039062
k( 255) = ( -0.5000000 0.7692928 -0.0978646), wk = 0.0039062
k( 256) = ( -0.5000000 -0.2774882 0.3732739), wk = 0.0019531
k( 257) = ( -0.5000000 -0.2774882 0.5294371), wk = 0.0039062
k( 258) = ( -0.5000000 -0.2774882 0.6856003), wk = 0.0039062
k( 259) = ( -0.5000000 -0.2774882 0.8417635), wk = 0.0039062
k( 260) = ( -0.5000000 -0.2774882 -0.2513788), wk = 0.0019531
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531
k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062
k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062
k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062
k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062
k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062
k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062
k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062
k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062
k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062
k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062
k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062
k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062
k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062
k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062
k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062
k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062
k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062
k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062
k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062
k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062
k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062
k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062
k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062
k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062
k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531
k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062
k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062
k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062
k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531
k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062
k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062
k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062
k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062
k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062
k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062
k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062
k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062
k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062
k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062
k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062
k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062
k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062
k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062
k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062
k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062
k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062
k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062
k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062
k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062
k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062
k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062
k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062
k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062
k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062
k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062
k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062
k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062
k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062
k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062
k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062
k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062
k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062
k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062
k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062
k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062
k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062
k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062
k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062
k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062
k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062
k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062
k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062
k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062
k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062
k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062
k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062
k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062
k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062
k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062
k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062
k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062
k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062
k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062
k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062
k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062
k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062
k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062
k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062
k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062
k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062
k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062
k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062
k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062
k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062
k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062
k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062
k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062
k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062
k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062
k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062
k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062
k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062
k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062
k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062
k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062
k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062
k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062
k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062
k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062
k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062
k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062
k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062
k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062
k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062
k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062
k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062
k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062
k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062
k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062
k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062
k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062
k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062
k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062
k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062
k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062
k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062
k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062
k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062
k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062
k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062
k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062
k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062
k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062
k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062
k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062
k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062
k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062
k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062
k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062
k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062
k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062
k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062
k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062
k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062
k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062
k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062
k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062
k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062
k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062
k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062
k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062
k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062
k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062
k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062
k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062
k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062
k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062
k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062
k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062
k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062
k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062
k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062
k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062
k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062
k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062
k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062
k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062
k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062
k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062
k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062
k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062
k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062
k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062
k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062
k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062
k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062
k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062
k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062
k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062
k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062
k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062
k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062
k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062
k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062
k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062
k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062
k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062
k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062
k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062
k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062
k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062
k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062
k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062
k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062
k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062
k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062
k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062
k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062
k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062
k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062
k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062
k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062
k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062
k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062
k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062
k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062
k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062
k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062
k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062
k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062
k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062
k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062
k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062
k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062
k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062
k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062
k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062
k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062
k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062
k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062
k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062
k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531
k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062
k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062
k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062
k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531
k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062
k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062
k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062
k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062
k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062
k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062
k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062
k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062
k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062
k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062
k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062
k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062
k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062
k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062
k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062
k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062
k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062
k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062
k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062
k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062
k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062
k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062
k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062
k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062
k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531
k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062
k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062
k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062
k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531
Dense grid: 20705 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 15325 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 90, 16)
NL pseudopotentials 0.01 Mb ( 45, 16)
Each V/rho on FFT grid 0.02 Mb ( 1600)
Each G-vector array 0.00 Mb ( 430)
G-vector shells 0.00 Mb ( 411)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 90, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 16, 2, 16)
Arrays for rho mixing 0.20 Mb ( 1600, 8)
Initial potential from superposition of free atoms
starting charge 7.99997, renormalised to 8.00000
Starting wfc are 10 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 38.1 secs
per-process dynamical memory: 21.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.37E-04, avg # of iterations = 1.1
total cpu time spent up to now is 57.7 secs
total energy = -30.81139634 Ry
Harris-Foulkes estimate = -30.83440556 Ry
estimated scf accuracy < 0.06648587 Ry
iteration # 2 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.31E-04, avg # of iterations = 1.0
total cpu time spent up to now is 63.9 secs
total energy = -30.82115988 Ry
Harris-Foulkes estimate = -30.82208962 Ry
estimated scf accuracy < 0.00356102 Ry
iteration # 3 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.45E-05, avg # of iterations = 1.9
total cpu time spent up to now is 70.6 secs
total energy = -30.82119121 Ry
Harris-Foulkes estimate = -30.82153237 Ry
estimated scf accuracy < 0.00126222 Ry
iteration # 4 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.58E-05, avg # of iterations = 1.5
total cpu time spent up to now is 76.6 secs
total energy = -30.82130181 Ry
Harris-Foulkes estimate = -30.82141402 Ry
estimated scf accuracy < 0.00030117 Ry
iteration # 5 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.76E-06, avg # of iterations = 2.1
total cpu time spent up to now is 83.1 secs
total energy = -30.82135197 Ry
Harris-Foulkes estimate = -30.82138034 Ry
estimated scf accuracy < 0.00007902 Ry
iteration # 6 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.88E-07, avg # of iterations = 1.3
total cpu time spent up to now is 89.1 secs
total energy = -30.82136292 Ry
Harris-Foulkes estimate = -30.82139340 Ry
estimated scf accuracy < 0.00010293 Ry
iteration # 7 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.88E-07, avg # of iterations = 1.0
total cpu time spent up to now is 94.9 secs
total energy = -30.82137754 Ry
Harris-Foulkes estimate = -30.82137788 Ry
estimated scf accuracy < 0.00000128 Ry
iteration # 8 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.60E-08, avg # of iterations = 1.0
total cpu time spent up to now is 100.7 secs
total energy = -30.82137772 Ry
Harris-Foulkes estimate = -30.82137772 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 9 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.33E-10, avg # of iterations = 2.0
total cpu time spent up to now is 107.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1921 PWs) bands (ev):
-13.8978 -13.8978 -1.0819 -1.0819 -0.9677 -0.9677 -0.4330 -0.4330
-0.3632 -0.3632 9.3201 9.3201 10.4672 10.4672 11.0019 11.0019
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3704 0.3704
0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1562 ( 1916 PWs) bands (ev):
-13.8517 -13.8517 -1.9251 -1.9251 -0.8230 -0.8230 -0.4266 -0.4266
0.1699 0.1699 8.9367 8.9367 10.3794 10.3794 10.7615 10.7615
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2688 0.2688
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3123 ( 1918 PWs) bands (ev):
-13.7366 -13.7366 -2.8455 -2.8455 -0.8836 -0.8836 -0.5051 -0.5051
0.8495 0.8495 7.8022 7.8022 10.0842 10.0842 10.7716 10.7720
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4685 ( 1922 PWs) bands (ev):
-13.6154 -13.6154 -3.5073 -3.5073 -0.9601 -0.9601 -0.5717 -0.5717
1.2859 1.2859 6.8735 6.8735 9.4659 9.4659 10.0894 10.0894
occupation numbers
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 = 0.0000 0.0000-0.6247 ( 1920 PWs) bands (ev):
-13.5632 -13.5632 -3.7488 -3.7488 -0.9933 -0.9933 -0.5962 -0.5962
1.4383 1.4383 6.5320 6.5320 9.2391 9.2391 9.8371 9.8371
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495-0.0450 ( 1916 PWs) bands (ev):
-13.8517 -13.8517 -1.9251 -1.9251 -0.8230 -0.8230 -0.4266 -0.4266
0.1699 0.1699 8.9367 8.9367 10.3794 10.3794 10.7615 10.7615
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2688 0.2688
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1495 0.1112 ( 1916 PWs) bands (ev):
-13.8303 -13.8303 -2.1008 -2.1008 -0.8975 -0.8975 -0.4993 -0.4993
0.4301 0.4301 9.1486 9.1486 10.1329 10.1329 10.7903 10.7904
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1495 0.2673 ( 1912 PWs) bands (ev):
-13.7345 -13.7345 -2.7221 -2.7221 -0.9896 -0.9896 -0.6110 -0.6110
0.8413 0.8413 8.4507 8.4507 9.6165 9.6165 10.6600 10.6601
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495 0.4235 ( 1915 PWs) bands (ev):
-13.6156 -13.6156 -3.3135 -3.3135 -1.0693 -1.0693 -0.7100 -0.7100
1.0721 1.0721 7.5197 7.5197 9.6354 9.6354 10.2508 10.2508
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495-0.6696 ( 1917 PWs) bands (ev):
-13.5449 -13.5449 -3.5992 -3.5992 -1.1332 -1.1332 -0.7711 -0.7711
1.1448 1.1448 7.0311 7.0311 9.5893 9.5893 10.0180 10.0180
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495-0.5135 ( 1908 PWs) bands (ev):
-13.5692 -13.5692 -3.4714 -3.4714 -1.1662 -1.1662 -0.7509 -0.7509
1.1042 1.1042 7.0846 7.0846 9.6284 9.6284 10.0636 10.0636
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495-0.3573 ( 1922 PWs) bands (ev):
-13.6719 -13.6719 -2.9784 -2.9784 -1.1340 -1.1340 -0.6528 -0.6528
0.9165 0.9165 7.6504 7.6504 9.7851 9.7852 10.1358 10.1358
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1495-0.2012 ( 1915 PWs) bands (ev):
-13.7880 -13.7880 -2.3350 -2.3350 -0.9907 -0.9907 -0.5330 -0.5330
0.5378 0.5378 8.4333 8.4333 9.7968 9.7968 10.9360 10.9363
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2991-0.0900 ( 1918 PWs) bands (ev):
-13.7366 -13.7366 -2.8455 -2.8455 -0.8836 -0.8836 -0.5051 -0.5051
0.8495 0.8495 7.8022 7.8022 10.0842 10.0842 10.7719 10.7721
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2991 0.0662 ( 1912 PWs) bands (ev):
-13.7345 -13.7345 -2.7221 -2.7221 -0.9896 -0.9896 -0.6110 -0.6110
0.8413 0.8413 8.4507 8.4507 9.6165 9.6165 10.6600 10.6600
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991 0.2223 ( 1908 PWs) bands (ev):
-13.6665 -13.6665 -2.7815 -2.7815 -1.1956 -1.1956 -0.7814 -0.7814
0.6722 0.6722 8.8549 8.8549 9.1061 9.1061 11.2032 11.2032
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991 0.3785 ( 1901 PWs) bands (ev):
-13.5692 -13.5692 -3.0197 -3.0197 -1.3270 -1.3270 -0.9293 -0.9293
0.4341 0.4341 8.4057 8.4057 9.3791 9.3791 11.0820 11.0820
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991-0.7146 ( 1905 PWs) bands (ev):
-13.4999 -13.4999 -3.1852 -3.1852 -1.5255 -1.5255 -1.0344 -1.0344
0.4348 0.4348 8.0342 8.0342 9.9321 9.9321 10.8256 10.8256
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991-0.5585 ( 1906 PWs) bands (ev):
-13.5025 -13.5025 -3.1612 -3.1612 -1.7251 -1.7251 -0.9783 -0.9783
0.6454 0.6454 7.8292 7.8292 10.0751 10.0751 10.4604 10.4604
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991-0.4023 ( 1914 PWs) bands (ev):
-13.5751 -13.5751 -3.0651 -3.0651 -1.5847 -1.5847 -0.8268 -0.8268
0.8648 0.8648 7.7671 7.7671 9.6386 9.6386 10.2237 10.2237
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2991-0.2462 ( 1922 PWs) bands (ev):
-13.6719 -13.6719 -2.9784 -2.9784 -1.1340 -1.1340 -0.6528 -0.6528
0.9165 0.9165 7.6504 7.6504 9.7851 9.7851 10.1358 10.1359
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4486-0.1350 ( 1922 PWs) bands (ev):
-13.6154 -13.6154 -3.5073 -3.5073 -0.9601 -0.9601 -0.5717 -0.5717
1.2859 1.2859 6.8735 6.8735 9.4659 9.4660 10.0894 10.0894
occupation numbers
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 = 0.0000 0.4486 0.0212 ( 1915 PWs) bands (ev):
-13.6156 -13.6156 -3.3135 -3.3135 -1.0693 -1.0693 -0.7100 -0.7100
1.0721 1.0721 7.5197 7.5197 9.6354 9.6354 10.2508 10.2508
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4486 0.1773 ( 1901 PWs) bands (ev):
-13.5692 -13.5692 -3.0197 -3.0197 -1.3270 -1.3270 -0.9293 -0.9293
0.4341 0.4341 8.4057 8.4057 9.3791 9.3791 11.0820 11.0820
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4486 0.3335 ( 1906 PWs) bands (ev):
-13.5020 -13.5020 -2.8174 -2.8174 -1.4782 -1.4782 -1.0362 -1.0362
-0.3360 -0.3360 8.0242 8.0242 10.5128 10.5128 12.0479 12.0480
occupation numbers
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
k = 0.0000 0.4486-0.7596 ( 1903 PWs) bands (ev):
-13.4536 -13.4536 -2.6829 -2.6829 -1.7914 -1.7914 -1.2074 -1.2074
-0.4199 -0.4199 8.0136 8.0136 10.8934 10.8934 11.7975 11.7975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.1838 0.1838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4486-0.6035 ( 1909 PWs) bands (ev):
-13.4540 -13.4540 -2.6542 -2.6542 -2.2045 -2.2045 -1.1551 -1.1551
0.0703 0.0703 8.2090 8.2090 10.7261 10.7262 11.3498 11.3500
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4486-0.4473 ( 1906 PWs) bands (ev):
-13.5025 -13.5025 -3.1612 -3.1612 -1.7251 -1.7251 -0.9783 -0.9783
0.6454 0.6454 7.8292 7.8292 10.0751 10.0751 10.4604 10.4605
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4486-0.2912 ( 1908 PWs) bands (ev):
-13.5692 -13.5692 -3.4714 -3.4714 -1.1662 -1.1662 -0.7509 -0.7509
1.1042 1.1042 7.0846 7.0846 9.6284 9.6284 10.0636 10.0636
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5982 0.1800 ( 1920 PWs) bands (ev):
-13.5632 -13.5632 -3.7488 -3.7488 -0.9933 -0.9933 -0.5962 -0.5962
1.4383 1.4383 6.5320 6.5320 9.2391 9.2392 9.8371 9.8371
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5982 0.3361 ( 1917 PWs) bands (ev):
-13.5449 -13.5449 -3.5992 -3.5992 -1.1332 -1.1332 -0.7711 -0.7711
1.1448 1.1448 7.0311 7.0311 9.5893 9.5893 10.0180 10.0180
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5982 0.4923 ( 1905 PWs) bands (ev):
-13.4999 -13.4999 -3.1852 -3.1852 -1.5255 -1.5255 -1.0344 -1.0344
0.4348 0.4348 8.0342 8.0342 9.9321 9.9322 10.8256 10.8256
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5982 0.6485 ( 1903 PWs) bands (ev):
-13.4536 -13.4536 -2.6829 -2.6829 -1.7914 -1.7914 -1.2074 -1.2074
-0.4199 -0.4199 8.0136 8.0136 10.8934 10.8934 11.7975 11.7975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.1838 0.1838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5982-0.4447 ( 1900 PWs) bands (ev):
-13.4340 -13.4340 -2.5275 -2.5275 -1.5623 -1.5623 -1.1739 -1.1739
-1.1297 -1.1297 7.7418 7.7418 11.6991 11.6991 12.7686 12.7688
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802-0.0483 ( 1916 PWs) bands (ev):
-13.8517 -13.8517 -1.9251 -1.9251 -0.8230 -0.8230 -0.4266 -0.4266
0.1699 0.1699 8.9367 8.9367 10.3794 10.3794 10.7615 10.7619
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2688 0.2688
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.0802 0.1078 ( 1926 PWs) bands (ev):
-13.8329 -13.8329 -2.0285 -2.0285 -0.9168 -0.9168 -0.5033 -0.5033
0.3615 0.3615 9.0901 9.0901 10.0978 10.0978 10.8369 10.8369
occupation numbers
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 0.0000 0.0000
k = 0.1250-0.0802 0.2640 ( 1919 PWs) bands (ev):
-13.7388 -13.7388 -2.6609 -2.6609 -0.9926 -0.9926 -0.6057 -0.6057
0.7492 0.7492 8.4225 8.4225 9.5932 9.5932 10.7121 10.7122
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802 0.4202 ( 1918 PWs) bands (ev):
-13.6198 -13.6198 -3.2800 -3.2800 -1.0655 -1.0655 -0.7062 -0.7062
1.0142 1.0142 7.5197 7.5197 9.5677 9.5677 10.3864 10.3864
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802-0.6730 ( 1917 PWs) bands (ev):
-13.5469 -13.5469 -3.5950 -3.5950 -1.1366 -1.1366 -0.7688 -0.7688
1.1532 1.1532 7.0322 7.0322 9.5347 9.5347 10.0739 10.0739
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802-0.5168 ( 1917 PWs) bands (ev):
-13.5682 -13.5682 -3.4978 -3.4978 -1.1712 -1.1712 -0.7475 -0.7475
1.1676 1.1676 7.0821 7.0821 9.6145 9.6145 10.0229 10.0229
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802-0.3606 ( 1915 PWs) bands (ev):
-13.6692 -13.6692 -3.0331 -3.0331 -1.1211 -1.1211 -0.6513 -0.6513
0.9953 0.9953 7.6528 7.6528 9.6934 9.6934 10.2227 10.2227
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0802-0.2045 ( 1908 PWs) bands (ev):
-13.7858 -13.7858 -2.3970 -2.3970 -0.9639 -0.9639 -0.5304 -0.5304
0.5926 0.5926 8.4480 8.4480 9.7541 9.7541 11.0533 11.0535
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0694-0.0933 ( 1917 PWs) bands (ev):
-13.8470 -13.8470 -1.7557 -1.7557 -0.9132 -0.9132 -0.5236 -0.5236
0.0459 0.0459 8.8199 8.8199 9.8506 9.8506 11.3008 11.3010
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0694 0.0628 ( 1916 PWs) bands (ev):
-13.8517 -13.8517 -1.9251 -1.9251 -0.8230 -0.8230 -0.4266 -0.4266
0.1699 0.1699 8.9367 8.9367 10.3794 10.3794 10.7615 10.7616
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2688 0.2688
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0694 0.2190 ( 1917 PWs) bands (ev):
-13.7748 -13.7748 -2.6063 -2.6063 -0.8819 -0.8819 -0.4808 -0.4808
0.7454 0.7454 8.6322 8.6322 9.5188 9.5188 11.1320 11.1324
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9517 0.9517
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.0694 0.3752 ( 1920 PWs) bands (ev):
-13.6565 -13.6565 -3.2416 -3.2416 -1.0574 -1.0574 -0.5667 -0.5667
1.1888 1.1888 7.7069 7.7069 9.3043 9.3043 10.4090 10.4090
occupation numbers
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 = 0.1250 0.0694-0.7180 ( 1915 PWs) bands (ev):
-13.5652 -13.5652 -3.6034 -3.6034 -1.1874 -1.1874 -0.6549 -0.6549
1.3329 1.3329 7.0880 7.0880 9.2961 9.2961 10.0535 10.0535
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0694-0.5618 ( 1910 PWs) bands (ev):
-13.5600 -13.5600 -3.5680 -3.5680 -1.1913 -1.1913 -0.7155 -0.7155
1.1980 1.1980 7.0566 7.0566 9.3592 9.3592 10.2018 10.2018
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0694-0.4056 ( 1921 PWs) bands (ev):
-13.6441 -13.6441 -3.1285 -3.1285 -1.0921 -1.0921 -0.7027 -0.7027
0.8675 0.8675 7.5384 7.5385 9.5036 9.5036 10.7657 10.7657
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0694-0.2495 ( 1912 PWs) bands (ev):
-13.7630 -13.7630 -2.4123 -2.4123 -0.9791 -0.9791 -0.6092 -0.6092
0.4197 0.4197 8.2958 8.2958 9.5191 9.5191 11.3781 11.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189-0.1383 ( 1912 PWs) bands (ev):
-13.7630 -13.7630 -2.4123 -2.4123 -0.9791 -0.9791 -0.6092 -0.6092
0.4197 0.4197 8.2958 8.2958 9.5191 9.5191 11.3782 11.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189 0.0178 ( 1908 PWs) bands (ev):
-13.7858 -13.7858 -2.3970 -2.3970 -0.9639 -0.9639 -0.5304 -0.5304
0.5926 0.5926 8.4480 8.4480 9.7541 9.7541 11.0532 11.0534
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2189 0.1740 ( 1912 PWs) bands (ev):
-13.7345 -13.7345 -2.7221 -2.7221 -0.9896 -0.9896 -0.6110 -0.6110
0.8413 0.8413 8.4507 8.4507 9.6165 9.6165 10.6600 10.6600
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189 0.3302 ( 1903 PWs) bands (ev):
-13.6360 -13.6360 -3.1303 -3.1303 -1.1411 -1.1411 -0.7326 -0.7326
0.9683 0.9683 8.4463 8.4463 8.8692 8.8692 10.7935 10.7935
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189-0.7630 ( 1909 PWs) bands (ev):
-13.5463 -13.5463 -3.3812 -3.3812 -1.3700 -1.3700 -0.8674 -0.8674
0.9903 0.9903 7.9590 7.9590 9.1808 9.1808 10.5453 10.5453
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189-0.6068 ( 1914 PWs) bands (ev):
-13.5213 -13.5213 -3.3632 -3.3632 -1.4803 -1.4803 -0.9978 -0.9978
0.9410 0.9410 7.7418 7.7418 9.5498 9.5498 10.4893 10.4893
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189-0.4506 ( 1921 PWs) bands (ev):
-13.5773 -13.5773 -3.0876 -3.0876 -1.4277 -1.4277 -0.9850 -0.9850
0.7997 0.7997 7.9364 7.9364 9.4927 9.4927 10.4458 10.4458
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2189-0.2945 ( 1920 PWs) bands (ev):
-13.6780 -13.6780 -2.7031 -2.7031 -1.2217 -1.2217 -0.7971 -0.7971
0.5656 0.5656 8.2522 8.2522 9.2155 9.2155 10.7768 10.7768
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.1833 ( 1921 PWs) bands (ev):
-13.6441 -13.6441 -3.1285 -3.1285 -1.0921 -1.0921 -0.7027 -0.7027
0.8675 0.8675 7.5384 7.5385 9.5036 9.5036 10.7657 10.7657
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.0271 ( 1915 PWs) bands (ev):
-13.6692 -13.6692 -3.0331 -3.0331 -1.1211 -1.1211 -0.6513 -0.6513
0.9953 0.9953 7.6528 7.6528 9.6934 9.6934 10.2227 10.2227
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685 0.1290 ( 1909 PWs) bands (ev):
-13.6388 -13.6388 -2.9621 -2.9621 -1.2909 -1.2909 -0.7333 -0.7333
0.8398 0.8398 8.3186 8.3186 9.1039 9.1039 10.4389 10.4389
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685 0.2852 ( 1901 PWs) bands (ev):
-13.5692 -13.5692 -3.0197 -3.0197 -1.3270 -1.3270 -0.9293 -0.9293
0.4341 0.4341 8.4057 8.4057 9.3791 9.3791 11.0819 11.0820
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.8080 ( 1910 PWs) bands (ev):
-13.5003 -13.5003 -3.0373 -3.0373 -1.5121 -1.5121 -1.1906 -1.1906
0.2765 0.2765 8.3740 8.3740 9.6911 9.6911 11.3677 11.3678
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.6518 ( 1910 PWs) bands (ev):
-13.4739 -13.4739 -2.9120 -2.9120 -1.8529 -1.8529 -1.3947 -1.3947
0.4877 0.4877 8.4880 8.4880 9.9175 9.9175 10.9460 10.9460
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.4956 ( 1912 PWs) bands (ev):
-13.5064 -13.5064 -2.9154 -2.9154 -1.8526 -1.8526 -1.3069 -1.3069
0.7143 0.7143 8.3881 8.3881 9.8301 9.8301 10.4416 10.4416
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3685-0.3395 ( 1921 PWs) bands (ev):
-13.5773 -13.5773 -3.0876 -3.0876 -1.4277 -1.4277 -0.9850 -0.9850
0.7997 0.7997 7.9364 7.9364 9.4927 9.4927 10.4458 10.4458
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783 0.1317 ( 1910 PWs) bands (ev):
-13.5600 -13.5600 -3.5680 -3.5680 -1.1913 -1.1913 -0.7155 -0.7155
1.1980 1.1980 7.0566 7.0566 9.3592 9.3592 10.2018 10.2018
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783 0.2878 ( 1917 PWs) bands (ev):
-13.5682 -13.5682 -3.4978 -3.4978 -1.1712 -1.1712 -0.7475 -0.7475
1.1676 1.1676 7.0821 7.0821 9.6145 9.6145 10.0229 10.0229
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783 0.4440 ( 1913 PWs) bands (ev):
-13.5412 -13.5412 -3.2142 -3.2142 -1.4787 -1.4787 -0.8698 -0.8698
0.7306 0.7306 7.8732 7.8732 9.4849 9.4849 10.3941 10.3942
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783 0.6002 ( 1900 PWs) bands (ev):
-13.4937 -13.4937 -2.9005 -2.9005 -1.6183 -1.6183 -1.1487 -1.1487
0.0777 0.0777 8.4645 8.4645 9.3912 9.3912 11.1118 11.1118
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783-0.4930 ( 1903 PWs) bands (ev):
-13.4536 -13.4536 -2.6829 -2.6829 -1.7914 -1.7914 -1.2074 -1.2074
-0.4199 -0.4199 8.0136 8.0136 10.8934 10.8934 11.7975 11.7975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.1838 0.1838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6783-0.3368 ( 1910 PWs) bands (ev):
-13.4454 -13.4454 -2.4531 -2.4531 -2.1964 -2.1964 -1.3943 -1.3943
-0.0973 -0.0973 8.1858 8.1858 11.1334 11.1334 11.2916 11.2916
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783-0.1807 ( 1910 PWs) bands (ev):
-13.4739 -13.4739 -2.9120 -2.9120 -1.8529 -1.8529 -1.3947 -1.3947
0.4877 0.4877 8.4880 8.4880 9.9175 9.9175 10.9460 10.9460
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6783-0.0245 ( 1914 PWs) bands (ev):
-13.5213 -13.5213 -3.3632 -3.3632 -1.4803 -1.4803 -0.9978 -0.9978
0.9410 0.9410 7.7418 7.7418 9.5498 9.5498 10.4893 10.4893
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288 0.0867 ( 1915 PWs) bands (ev):
-13.5652 -13.5652 -3.6034 -3.6034 -1.1874 -1.1874 -0.6549 -0.6549
1.3329 1.3329 7.0880 7.0880 9.2961 9.2961 10.0535 10.0535
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288 0.2428 ( 1917 PWs) bands (ev):
-13.5469 -13.5469 -3.5950 -3.5950 -1.1366 -1.1366 -0.7688 -0.7688
1.1532 1.1532 7.0322 7.0322 9.5347 9.5347 10.0739 10.0739
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288 0.3990 ( 1913 PWs) bands (ev):
-13.5015 -13.5015 -3.3072 -3.3072 -1.5072 -1.5072 -0.9641 -0.9641
0.6522 0.6522 7.6600 7.6600 9.9232 9.9232 10.4061 10.4061
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288 0.5552 ( 1910 PWs) bands (ev):
-13.4548 -13.4548 -2.7740 -2.7740 -1.9121 -1.9121 -1.3540 -1.3540
0.1419 0.1419 8.4944 8.4944 9.7626 9.7626 10.8051 10.8052
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288-0.5380 ( 1900 PWs) bands (ev):
-13.4345 -13.4345 -2.4315 -2.4315 -1.8927 -1.8927 -1.6427 -1.6427
-0.3018 -0.3018 8.2287 8.2287 10.6497 10.6497 11.0106 11.0106
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288-0.3818 ( 1903 PWs) bands (ev):
-13.4536 -13.4536 -2.6829 -2.6829 -1.7914 -1.7914 -1.2074 -1.2074
-0.4199 -0.4199 8.0136 8.0136 10.8934 10.8934 11.7975 11.7975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.1838 0.1838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.5288-0.2257 ( 1910 PWs) bands (ev):
-13.5003 -13.5003 -3.0373 -3.0373 -1.5121 -1.5121 -1.1906 -1.1906
0.2765 0.2765 8.3740 8.3740 9.6911 9.6911 11.3677 11.3677
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5288-0.0695 ( 1909 PWs) bands (ev):
-13.5463 -13.5463 -3.3812 -3.3812 -1.3700 -1.3700 -0.8674 -0.8674
0.9903 0.9903 7.9590 7.9590 9.1808 9.1808 10.5453 10.5453
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792 0.0417 ( 1920 PWs) bands (ev):
-13.6565 -13.6565 -3.2416 -3.2416 -1.0574 -1.0574 -0.5667 -0.5667
1.1888 1.1888 7.7069 7.7069 9.3043 9.3043 10.4089 10.4090
occupation numbers
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 = 0.1250-0.3792 0.1978 ( 1918 PWs) bands (ev):
-13.6198 -13.6198 -3.2800 -3.2800 -1.0655 -1.0655 -0.7062 -0.7062
1.0142 1.0142 7.5197 7.5197 9.5677 9.5677 10.3864 10.3864
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792 0.3540 ( 1912 PWs) bands (ev):
-13.5459 -13.5459 -3.1574 -3.1574 -1.4836 -1.4836 -0.8794 -0.8794
0.6644 0.6644 7.8752 7.8752 9.5473 9.5473 10.3480 10.3480
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792 0.5102 ( 1913 PWs) bands (ev):
-13.4769 -13.4769 -2.8843 -2.8843 -1.9342 -1.9342 -1.1522 -1.1522
0.3596 0.3596 8.3418 8.3418 9.6362 9.6362 10.6847 10.6847
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792-0.5830 ( 1910 PWs) bands (ev):
-13.4548 -13.4548 -2.7740 -2.7740 -1.9121 -1.9121 -1.3540 -1.3540
0.1419 0.1419 8.4944 8.4944 9.7626 9.7626 10.8052 10.8052
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792-0.4268 ( 1900 PWs) bands (ev):
-13.4937 -13.4937 -2.9005 -2.9005 -1.6183 -1.6183 -1.1487 -1.1487
0.0777 0.0777 8.4645 8.4645 9.3912 9.3912 11.1118 11.1118
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792-0.2707 ( 1901 PWs) bands (ev):
-13.5692 -13.5692 -3.0197 -3.0197 -1.3270 -1.3270 -0.9293 -0.9293
0.4341 0.4341 8.4057 8.4057 9.3791 9.3791 11.0820 11.0820
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3792-0.1145 ( 1903 PWs) bands (ev):
-13.6360 -13.6360 -3.1303 -3.1303 -1.1411 -1.1411 -0.7326 -0.7326
0.9683 0.9683 8.4463 8.4463 8.8692 8.8692 10.7935 10.7935
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297-0.0033 ( 1917 PWs) bands (ev):
-13.7748 -13.7748 -2.6063 -2.6063 -0.8819 -0.8819 -0.4808 -0.4808
0.7454 0.7454 8.6322 8.6322 9.5188 9.5188 11.1322 11.1329
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9517 0.9517
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.2297 0.1528 ( 1919 PWs) bands (ev):
-13.7388 -13.7388 -2.6609 -2.6609 -0.9926 -0.9926 -0.6057 -0.6057
0.7492 0.7492 8.4225 8.4225 9.5932 9.5932 10.7120 10.7120
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297 0.3090 ( 1922 PWs) bands (ev):
-13.6452 -13.6452 -2.8755 -2.8755 -1.3097 -1.3097 -0.7282 -0.7282
0.7298 0.7298 8.2993 8.2993 9.1592 9.1592 10.4063 10.4063
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297 0.4652 ( 1912 PWs) bands (ev):
-13.5459 -13.5459 -3.1574 -3.1574 -1.4836 -1.4836 -0.8794 -0.8794
0.6644 0.6644 7.8752 7.8752 9.5473 9.5473 10.3480 10.3480
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297-0.6280 ( 1913 PWs) bands (ev):
-13.5015 -13.5015 -3.3072 -3.3072 -1.5072 -1.5072 -0.9641 -0.9641
0.6522 0.6522 7.6600 7.6600 9.9232 9.9232 10.4061 10.4061
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297-0.4718 ( 1913 PWs) bands (ev):
-13.5412 -13.5412 -3.2142 -3.2142 -1.4787 -1.4787 -0.8698 -0.8698
0.7306 0.7306 7.8732 7.8732 9.4849 9.4849 10.3941 10.3942
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297-0.3157 ( 1909 PWs) bands (ev):
-13.6388 -13.6388 -2.9621 -2.9621 -1.2909 -1.2909 -0.7333 -0.7333
0.8398 0.8398 8.3186 8.3186 9.1039 9.1039 10.4389 10.4389
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2297-0.1595 ( 1912 PWs) bands (ev):
-13.7345 -13.7345 -2.7221 -2.7221 -0.9896 -0.9896 -0.6110 -0.6110
0.8413 0.8413 8.4507 8.4507 9.6165 9.6165 10.6600 10.6600
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603-0.0966 ( 1918 PWs) bands (ev):
-13.7366 -13.7366 -2.8455 -2.8455 -0.8836 -0.8836 -0.5051 -0.5051
0.8495 0.8495 7.8022 7.8022 10.0842 10.0842 10.7721 10.7722
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1603 0.0595 ( 1919 PWs) bands (ev):
-13.7388 -13.7388 -2.6609 -2.6609 -0.9926 -0.9926 -0.6057 -0.6057
0.7492 0.7492 8.4225 8.4225 9.5932 9.5932 10.7120 10.7120
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603 0.2157 ( 1914 PWs) bands (ev):
-13.6746 -13.6746 -2.6919 -2.6919 -1.2047 -1.2047 -0.7587 -0.7587
0.5429 0.5429 8.8797 8.8797 9.0360 9.0360 11.2755 11.2757
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603 0.3718 ( 1912 PWs) bands (ev):
-13.5785 -13.5785 -2.9563 -2.9563 -1.3326 -1.3326 -0.9066 -0.9066
0.3566 0.3566 8.4387 8.4387 9.3275 9.3275 11.0880 11.0881
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603-0.7213 ( 1911 PWs) bands (ev):
-13.5067 -13.5067 -3.1699 -3.1699 -1.5481 -1.5481 -1.0118 -1.0118
0.4570 0.4570 8.0518 8.0518 9.8628 9.8628 10.9066 10.9066
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603-0.5651 ( 1916 PWs) bands (ev):
-13.5045 -13.5045 -3.2050 -3.2050 -1.7276 -1.7276 -0.9588 -0.9588
0.7334 0.7334 7.8294 7.8294 9.9532 9.9532 10.5257 10.5258
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603-0.4090 ( 1913 PWs) bands (ev):
-13.5732 -13.5732 -3.1436 -3.1436 -1.5598 -1.5598 -0.8179 -0.8179
0.9726 0.9726 7.7610 7.7610 9.5385 9.5385 10.2703 10.2703
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1603-0.2528 ( 1915 PWs) bands (ev):
-13.6692 -13.6692 -3.0331 -3.0331 -1.1211 -1.1211 -0.6513 -0.6513
0.9953 0.9953 7.6528 7.6528 9.6934 9.6934 10.2227 10.2227
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108-0.1416 ( 1912 PWs) bands (ev):
-13.7630 -13.7630 -2.4123 -2.4123 -0.9791 -0.9791 -0.6092 -0.6092
0.4197 0.4197 8.2958 8.2958 9.5191 9.5191 11.3780 11.3781
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108 0.0145 ( 1915 PWs) bands (ev):
-13.7880 -13.7880 -2.3350 -2.3350 -0.9907 -0.9907 -0.5330 -0.5330
0.5378 0.5378 8.4333 8.4333 9.7968 9.7968 10.9360 10.9365
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0108 0.1707 ( 1919 PWs) bands (ev):
-13.7388 -13.7388 -2.6609 -2.6609 -0.9926 -0.9926 -0.6057 -0.6057
0.7492 0.7492 8.4225 8.4225 9.5932 9.5932 10.7120 10.7120
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108 0.3268 ( 1920 PWs) bands (ev):
-13.6414 -13.6414 -3.0939 -3.0939 -1.1271 -1.1271 -0.7337 -0.7337
0.9096 0.9096 8.4230 8.4230 8.8823 8.8823 10.8903 10.8903
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108-0.7663 ( 1911 PWs) bands (ev):
-13.5510 -13.5510 -3.3712 -3.3712 -1.3564 -1.3564 -0.8877 -0.8877
1.0124 1.0124 7.9681 7.9681 9.1699 9.1699 10.5665 10.5665
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108-0.6101 ( 1916 PWs) bands (ev):
-13.5237 -13.5237 -3.3821 -3.3821 -1.4720 -1.4720 -1.0163 -1.0163
1.0202 1.0202 7.7529 7.7529 9.5129 9.5129 10.4650 10.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108-0.4540 ( 1912 PWs) bands (ev):
-13.5773 -13.5773 -3.1349 -3.1349 -1.4096 -1.4096 -0.9920 -0.9920
0.8852 0.8852 7.9429 7.9429 9.4320 9.4320 10.5022 10.5022
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0108-0.2978 ( 1902 PWs) bands (ev):
-13.6770 -13.6770 -2.7536 -2.7536 -1.1914 -1.1914 -0.8011 -0.8011
0.6176 0.6176 8.2537 8.2537 9.1758 9.1758 10.9082 10.9082
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387-0.1866 ( 1911 PWs) bands (ev):
-13.7217 -13.7217 -2.3345 -2.3345 -1.0964 -1.0964 -0.7347 -0.7347
0.0336 0.0336 8.7690 8.7690 8.9073 8.9073 12.0423 12.0447
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387-0.0305 ( 1912 PWs) bands (ev):
-13.7630 -13.7630 -2.4123 -2.4123 -0.9791 -0.9791 -0.6092 -0.6092
0.4197 0.4197 8.2958 8.2958 9.5191 9.5191 11.3781 11.3782
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387 0.1257 ( 1918 PWs) bands (ev):
-13.7366 -13.7366 -2.8455 -2.8455 -0.8836 -0.8836 -0.5051 -0.5051
0.8495 0.8495 7.8022 7.8022 10.0842 10.0842 10.7718 10.7728
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1387 0.2819 ( 1920 PWs) bands (ev):
-13.6565 -13.6565 -3.2416 -3.2416 -1.0574 -1.0574 -0.5667 -0.5667
1.1888 1.1888 7.7069 7.7069 9.3043 9.3043 10.4090 10.4090
occupation numbers
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 = 0.2500 0.1387-0.8113 ( 1907 PWs) bands (ev):
-13.5672 -13.5672 -3.4264 -3.4264 -1.4434 -1.4434 -0.6847 -0.6847
1.2505 1.2505 7.8393 7.8393 9.0121 9.0121 10.3388 10.3388
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387-0.6551 ( 1911 PWs) bands (ev):
-13.5228 -13.5228 -3.3546 -3.3546 -1.7040 -1.7040 -0.8254 -0.8254
1.0041 1.0041 7.9310 7.9310 9.4005 9.4005 10.6123 10.6123
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387-0.4990 ( 1918 PWs) bands (ev):
-13.5515 -13.5515 -3.0701 -3.0701 -1.6390 -1.6390 -0.9244 -0.9244
0.5865 0.5865 8.2057 8.2057 9.5049 9.5049 11.2146 11.2146
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.1387-0.3428 ( 1917 PWs) bands (ev):
-13.6347 -13.6347 -2.6740 -2.6740 -1.3061 -1.3061 -0.8981 -0.8981
0.1483 0.1483 8.5698 8.5698 9.0917 9.0917 11.7865 11.7865
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.2316 ( 1917 PWs) bands (ev):
-13.6347 -13.6347 -2.6740 -2.6740 -1.3061 -1.3061 -0.8981 -0.8981
0.1483 0.1483 8.5698 8.5698 9.0917 9.0917 11.7865 11.7865
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.0755 ( 1902 PWs) bands (ev):
-13.6770 -13.6770 -2.7536 -2.7536 -1.1914 -1.1914 -0.8011 -0.8011
0.6176 0.6176 8.2537 8.2537 9.1758 9.1758 10.9082 10.9082
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883 0.0807 ( 1915 PWs) bands (ev):
-13.6692 -13.6692 -3.0331 -3.0331 -1.1211 -1.1211 -0.6513 -0.6513
0.9953 0.9953 7.6528 7.6528 9.6934 9.6934 10.2227 10.2228
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883 0.2369 ( 1915 PWs) bands (ev):
-13.6156 -13.6156 -3.3135 -3.3135 -1.0693 -1.0693 -0.7100 -0.7100
1.0721 1.0721 7.5197 7.5197 9.6354 9.6354 10.2508 10.2509
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.8563 ( 1909 PWs) bands (ev):
-13.5463 -13.5463 -3.3812 -3.3812 -1.3700 -1.3700 -0.8674 -0.8674
0.9903 0.9903 7.9590 7.9590 9.1808 9.1808 10.5453 10.5453
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.7001 ( 1909 PWs) bands (ev):
-13.5023 -13.5023 -3.1715 -3.1715 -1.7844 -1.7844 -1.1182 -1.1182
0.8472 0.8472 8.5565 8.5565 9.1758 9.1758 10.7863 10.7863
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.5440 ( 1922 PWs) bands (ev):
-13.5107 -13.5107 -2.8285 -2.8285 -1.9195 -1.9195 -1.3254 -1.3254
0.5978 0.5978 8.7583 8.7583 9.5942 9.5942 10.6829 10.6829
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2883-0.3878 ( 1919 PWs) bands (ev):
-13.5660 -13.5660 -2.6990 -2.6990 -1.5675 -1.5675 -1.2551 -1.2551
0.2531 0.2531 8.7413 8.7413 9.2923 9.2923 11.0717 11.0717
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585 0.0833 ( 1918 PWs) bands (ev):
-13.5515 -13.5515 -3.0701 -3.0701 -1.6390 -1.6390 -0.9244 -0.9244
0.5865 0.5865 8.2057 8.2057 9.5049 9.5049 11.2146 11.2146
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585 0.2395 ( 1912 PWs) bands (ev):
-13.5773 -13.5773 -3.1349 -3.1349 -1.4096 -1.4096 -0.9920 -0.9920
0.8852 0.8852 7.9429 7.9429 9.4320 9.4320 10.5022 10.5022
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585 0.3957 ( 1913 PWs) bands (ev):
-13.5732 -13.5732 -3.1436 -3.1436 -1.5598 -1.5598 -0.8179 -0.8179
0.9726 0.9726 7.7610 7.7610 9.5385 9.5385 10.2703 10.2703
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585 0.5518 ( 1913 PWs) bands (ev):
-13.5412 -13.5412 -3.2142 -3.2142 -1.4787 -1.4787 -0.8698 -0.8698
0.7306 0.7306 7.8732 7.8732 9.4849 9.4849 10.3941 10.3942
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585-0.5413 ( 1905 PWs) bands (ev):
-13.4999 -13.4999 -3.1852 -3.1852 -1.5255 -1.5255 -1.0344 -1.0344
0.4348 0.4348 8.0342 8.0342 9.9321 9.9322 10.8256 10.8256
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585-0.3851 ( 1910 PWs) bands (ev):
-13.4739 -13.4739 -2.9120 -2.9120 -1.8529 -1.8529 -1.3947 -1.3947
0.4877 0.4877 8.4880 8.4880 9.9175 9.9175 10.9460 10.9460
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585-0.2290 ( 1910 PWs) bands (ev):
-13.4785 -13.4785 -2.5926 -2.5926 -2.0190 -2.0190 -1.7572 -1.7572
0.6426 0.6426 9.2230 9.2230 9.8523 9.8523 10.0094 10.0094
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7585-0.0728 ( 1922 PWs) bands (ev):
-13.5107 -13.5107 -2.8285 -2.8285 -1.9195 -1.9195 -1.3254 -1.3254
0.5978 0.5978 8.7583 8.7583 9.5942 9.5942 10.6829 10.6829
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090 0.0383 ( 1911 PWs) bands (ev):
-13.5228 -13.5228 -3.3546 -3.3546 -1.7040 -1.7040 -0.8254 -0.8254
1.0041 1.0041 7.9310 7.9310 9.4005 9.4005 10.6123 10.6123
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090 0.1945 ( 1916 PWs) bands (ev):
-13.5237 -13.5237 -3.3821 -3.3821 -1.4720 -1.4720 -1.0163 -1.0163
1.0202 1.0202 7.7529 7.7529 9.5129 9.5129 10.4650 10.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090 0.3507 ( 1916 PWs) bands (ev):
-13.5045 -13.5045 -3.2050 -3.2050 -1.7276 -1.7276 -0.9588 -0.9588
0.7334 0.7334 7.8294 7.8294 9.9532 9.9532 10.5258 10.5258
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090 0.5068 ( 1910 PWs) bands (ev):
-13.4759 -13.4759 -2.9403 -2.9403 -1.9252 -1.9252 -1.1184 -1.1184
0.3997 0.3997 8.3478 8.3478 9.5343 9.5343 10.7784 10.7784
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090-0.5863 ( 1910 PWs) bands (ev):
-13.4548 -13.4548 -2.7740 -2.7740 -1.9121 -1.9121 -1.3540 -1.3540
0.1419 0.1419 8.4944 8.4944 9.7626 9.7626 10.8051 10.8052
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090-0.4301 ( 1909 PWs) bands (ev):
-13.4540 -13.4540 -2.6542 -2.6542 -2.2045 -2.2045 -1.1551 -1.1551
0.0703 0.0703 8.2090 8.2090 10.7262 10.7262 11.3498 11.3499
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090-0.2740 ( 1910 PWs) bands (ev):
-13.4739 -13.4739 -2.9120 -2.9120 -1.8529 -1.8529 -1.3947 -1.3947
0.4877 0.4877 8.4880 8.4880 9.9175 9.9175 10.9460 10.9460
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.6090-0.1178 ( 1909 PWs) bands (ev):
-13.5023 -13.5023 -3.1715 -3.1715 -1.7844 -1.7844 -1.1182 -1.1182
0.8472 0.8472 8.5565 8.5565 9.1758 9.1758 10.7863 10.7863
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594-0.0067 ( 1907 PWs) bands (ev):
-13.5672 -13.5672 -3.4264 -3.4264 -1.4434 -1.4434 -0.6847 -0.6847
1.2505 1.2505 7.8393 7.8393 9.0121 9.0121 10.3388 10.3388
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594 0.1495 ( 1911 PWs) bands (ev):
-13.5510 -13.5510 -3.3712 -3.3712 -1.3564 -1.3564 -0.8877 -0.8877
1.0124 1.0124 7.9681 7.9681 9.1699 9.1699 10.5665 10.5665
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594 0.3057 ( 1911 PWs) bands (ev):
-13.5067 -13.5067 -3.1699 -3.1699 -1.5481 -1.5481 -1.0118 -1.0118
0.4570 0.4570 8.0518 8.0518 9.8628 9.8628 10.9066 10.9066
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594 0.4618 ( 1907 PWs) bands (ev):
-13.4596 -13.4596 -2.7620 -2.7620 -1.9286 -1.9286 -1.3377 -1.3377
0.1582 0.1582 8.5267 8.5267 9.7563 9.7563 10.7248 10.7248
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594-0.6313 ( 1906 PWs) bands (ev):
-13.4379 -13.4379 -2.3237 -2.3237 -2.0263 -2.0263 -1.9084 -1.9084
0.1472 0.1472 9.4483 9.4483 9.5804 9.5804 9.7071 9.7071
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594-0.4751 ( 1910 PWs) bands (ev):
-13.4548 -13.4548 -2.7740 -2.7740 -1.9121 -1.9121 -1.3540 -1.3540
0.1419 0.1419 8.4944 8.4944 9.7626 9.7626 10.8051 10.8052
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594-0.3190 ( 1905 PWs) bands (ev):
-13.4999 -13.4999 -3.1852 -3.1852 -1.5255 -1.5255 -1.0344 -1.0344
0.4348 0.4348 8.0342 8.0342 9.9321 9.9322 10.8256 10.8256
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4594-0.1628 ( 1909 PWs) bands (ev):
-13.5463 -13.5463 -3.3812 -3.3812 -1.3700 -1.3700 -0.8674 -0.8674
0.9903 0.9903 7.9590 7.9590 9.1808 9.1808 10.5453 10.5453
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099-0.0516 ( 1920 PWs) bands (ev):
-13.6565 -13.6565 -3.2416 -3.2416 -1.0574 -1.0574 -0.5667 -0.5667
1.1888 1.1888 7.7069 7.7069 9.3043 9.3043 10.4090 10.4090
occupation numbers
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 = 0.2500-0.3099 0.1045 ( 1920 PWs) bands (ev):
-13.6414 -13.6414 -3.0939 -3.0939 -1.1271 -1.1271 -0.7337 -0.7337
0.9096 0.9096 8.4230 8.4230 8.8823 8.8823 10.8903 10.8903
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099 0.2607 ( 1912 PWs) bands (ev):
-13.5785 -13.5785 -2.9563 -2.9563 -1.3326 -1.3326 -0.9066 -0.9066
0.3566 0.3566 8.4387 8.4387 9.3275 9.3275 11.0880 11.0880
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099 0.4168 ( 1910 PWs) bands (ev):
-13.5028 -13.5028 -2.8389 -2.8389 -1.6250 -1.6250 -1.1561 -1.1561
0.0505 0.0505 8.5327 8.5327 9.3527 9.3527 11.0150 11.0150
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099-0.6763 ( 1907 PWs) bands (ev):
-13.4596 -13.4596 -2.7620 -2.7620 -1.9286 -1.9286 -1.3377 -1.3377
0.1582 0.1582 8.5267 8.5267 9.7563 9.7563 10.7248 10.7248
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099-0.5201 ( 1910 PWs) bands (ev):
-13.4759 -13.4759 -2.9403 -2.9403 -1.9252 -1.9252 -1.1184 -1.1184
0.3997 0.3997 8.3478 8.3478 9.5343 9.5343 10.7784 10.7784
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099-0.3640 ( 1913 PWs) bands (ev):
-13.5412 -13.5412 -3.2142 -3.2142 -1.4787 -1.4787 -0.8698 -0.8698
0.7306 0.7306 7.8732 7.8732 9.4849 9.4849 10.3941 10.3941
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3099-0.2078 ( 1915 PWs) bands (ev):
-13.6156 -13.6156 -3.3135 -3.3135 -1.0693 -1.0693 -0.7100 -0.7100
1.0721 1.0721 7.5197 7.5197 9.6354 9.6354 10.2508 10.2508
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2405-0.1450 ( 1922 PWs) bands (ev):
-13.6154 -13.6154 -3.5073 -3.5073 -0.9601 -0.9601 -0.5717 -0.5717
1.2859 1.2859 6.8735 6.8735 9.4659 9.4660 10.0894 10.0894
occupation numbers
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 = 0.3750-0.2405 0.0112 ( 1918 PWs) bands (ev):
-13.6198 -13.6198 -3.2800 -3.2800 -1.0655 -1.0655 -0.7062 -0.7062
1.0142 1.0142 7.5197 7.5197 9.5677 9.5677 10.3864 10.3864
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2405 0.1674 ( 1912 PWs) bands (ev):
-13.5785 -13.5785 -2.9563 -2.9563 -1.3326 -1.3326 -0.9066 -0.9066
0.3566 0.3566 8.4387 8.4387 9.3275 9.3275 11.0880 11.0880
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2405 0.3235 ( 1890 PWs) bands (ev):
-13.5144 -13.5144 -2.7598 -2.7598 -1.4776 -1.4776 -0.9902 -0.9902
-0.4026 -0.4026 8.0814 8.0814 10.3978 10.3978 12.0707 12.0708
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0594 0.0594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2405-0.7696 ( 1903 PWs) bands (ev):
-13.4652 -13.4652 -2.6610 -2.6610 -1.8195 -1.8195 -1.1675 -1.1675
-0.3908 -0.3908 8.0752 8.0752 10.7910 10.7910 11.7320 11.7320
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.2405-0.6135 ( 1906 PWs) bands (ev):
-13.4612 -13.4612 -2.7001 -2.7001 -2.1989 -2.1989 -1.1200 -1.1200
0.1458 0.1458 8.2430 8.2430 10.5926 10.5926 11.3736 11.3737
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2405-0.4573 ( 1916 PWs) bands (ev):
-13.5045 -13.5045 -3.2050 -3.2050 -1.7276 -1.7276 -0.9588 -0.9588
0.7334 0.7334 7.8294 7.8294 9.9532 9.9532 10.5258 10.5258
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2405-0.3011 ( 1917 PWs) bands (ev):
-13.5682 -13.5682 -3.4978 -3.4978 -1.1712 -1.1712 -0.7475 -0.7475
1.1676 1.1676 7.0821 7.0821 9.6145 9.6145 10.0229 10.0229
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.1900 ( 1921 PWs) bands (ev):
-13.6441 -13.6441 -3.1285 -3.1285 -1.0921 -1.0921 -0.7027 -0.7027
0.8675 0.8675 7.5384 7.5385 9.5036 9.5036 10.7657 10.7657
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.0338 ( 1922 PWs) bands (ev):
-13.6719 -13.6719 -2.9784 -2.9784 -1.1340 -1.1340 -0.6528 -0.6528
0.9165 0.9165 7.6504 7.6504 9.7851 9.7851 10.1358 10.1358
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910 0.1224 ( 1922 PWs) bands (ev):
-13.6452 -13.6452 -2.8755 -2.8755 -1.3097 -1.3097 -0.7282 -0.7282
0.7298 0.7298 8.2993 8.2993 9.1592 9.1592 10.4063 10.4063
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910 0.2785 ( 1912 PWs) bands (ev):
-13.5785 -13.5785 -2.9563 -2.9563 -1.3326 -1.3326 -0.9066 -0.9066
0.3566 0.3566 8.4387 8.4387 9.3275 9.3275 11.0880 11.0881
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.8146 ( 1902 PWs) bands (ev):
-13.5098 -13.5098 -3.0161 -3.0161 -1.5292 -1.5292 -1.1762 -1.1762
0.3086 0.3086 8.4185 8.4185 9.6641 9.6641 11.3954 11.3954
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.6585 ( 1919 PWs) bands (ev):
-13.4807 -13.4807 -2.9449 -2.9449 -1.8643 -1.8643 -1.3773 -1.3773
0.5954 0.5954 8.5219 8.5219 9.9055 9.9055 10.9159 10.9159
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.5023 ( 1913 PWs) bands (ev):
-13.5092 -13.5092 -2.9894 -2.9894 -1.8267 -1.8267 -1.3009 -1.3009
0.8378 0.8378 8.4039 8.4039 9.7476 9.7476 10.4791 10.4791
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0910-0.3461 ( 1912 PWs) bands (ev):
-13.5773 -13.5773 -3.1349 -3.1349 -1.4096 -1.4096 -0.9920 -0.9920
0.8852 0.8852 7.9429 7.9429 9.4319 9.4320 10.5022 10.5022
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.2350 ( 1917 PWs) bands (ev):
-13.6347 -13.6347 -2.6740 -2.6740 -1.3061 -1.3061 -0.8981 -0.8981
0.1483 0.1483 8.5698 8.5698 9.0917 9.0917 11.7865 11.7865
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.0788 ( 1920 PWs) bands (ev):
-13.6780 -13.6780 -2.7031 -2.7031 -1.2217 -1.2217 -0.7971 -0.7971
0.5656 0.5656 8.2522 8.2522 9.2155 9.2155 10.7768 10.7768
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586 0.0774 ( 1922 PWs) bands (ev):
-13.6719 -13.6719 -2.9784 -2.9784 -1.1340 -1.1340 -0.6528 -0.6528
0.9165 0.9165 7.6504 7.6504 9.7851 9.7851 10.1358 10.1359
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586 0.2335 ( 1918 PWs) bands (ev):
-13.6198 -13.6198 -3.2800 -3.2800 -1.0655 -1.0655 -0.7062 -0.7062
1.0142 1.0142 7.5197 7.5197 9.5677 9.5677 10.3864 10.3864
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.8596 ( 1911 PWs) bands (ev):
-13.5510 -13.5510 -3.3712 -3.3712 -1.3564 -1.3564 -0.8877 -0.8877
1.0124 1.0124 7.9681 7.9681 9.1699 9.1699 10.5665 10.5665
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.7034 ( 1908 PWs) bands (ev):
-13.5062 -13.5062 -3.1878 -3.1878 -1.7682 -1.7682 -1.1498 -1.1498
0.9333 0.9333 8.5725 8.5725 9.1940 9.1940 10.7236 10.7236
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.5473 ( 1916 PWs) bands (ev):
-13.5127 -13.5127 -2.8743 -2.8743 -1.9108 -1.9108 -1.3265 -1.3265
0.6891 0.6891 8.7667 8.7667 9.5860 9.5860 10.7336 10.7336
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.0586-0.3911 ( 1924 PWs) bands (ev):
-13.5664 -13.5664 -2.7398 -2.7398 -1.5843 -1.5843 -1.2240 -1.2240
0.3097 0.3097 8.7216 8.7216 9.3079 9.3079 11.1991 11.1991
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081-0.2800 ( 1925 PWs) bands (ev):
-13.5926 -13.5926 -2.5221 -2.5221 -1.2721 -1.2721 -0.9316 -0.9316
-0.6327 -0.6327 8.2584 8.2584 9.9058 9.9058 12.7759 12.7759
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081-0.1238 ( 1917 PWs) bands (ev):
-13.6347 -13.6347 -2.6740 -2.6740 -1.3061 -1.3061 -0.8981 -0.8981
0.1483 0.1483 8.5698 8.5698 9.0917 9.0917 11.7865 11.7869
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081 0.0324 ( 1921 PWs) bands (ev):
-13.6441 -13.6441 -3.1285 -3.1285 -1.0921 -1.0921 -0.7027 -0.7027
0.8675 0.8675 7.5384 7.5385 9.5036 9.5036 10.7657 10.7657
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081 0.1885 ( 1922 PWs) bands (ev):
-13.6154 -13.6154 -3.5073 -3.5073 -0.9601 -0.9601 -0.5717 -0.5717
1.2859 1.2859 6.8735 6.8735 9.4659 9.4659 10.0894 10.0894
occupation numbers
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 0.2081-0.9046 ( 1915 PWs) bands (ev):
-13.5652 -13.5652 -3.6034 -3.6034 -1.1874 -1.1874 -0.6549 -0.6549
1.3329 1.3329 7.0880 7.0880 9.2961 9.2961 10.0535 10.0535
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081-0.7484 ( 1911 PWs) bands (ev):
-13.5228 -13.5228 -3.3546 -3.3546 -1.7040 -1.7040 -0.8254 -0.8254
1.0041 1.0041 7.9310 7.9310 9.4005 9.4005 10.6123 10.6123
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081-0.5923 ( 1924 PWs) bands (ev):
-13.5131 -13.5131 -2.8059 -2.8059 -2.1382 -2.1382 -0.9995 -0.9995
0.4361 0.4361 8.4870 8.4870 9.9695 9.9695 11.5660 11.5660
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.2081-0.4361 ( 1922 PWs) bands (ev):
-13.5421 -13.5421 -2.5269 -2.5269 -1.8285 -1.8285 -1.0939 -1.0939
-0.2213 -0.2213 8.3193 8.3193 10.2610 10.2610 12.1596 12.1597
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387 0.0350 ( 1922 PWs) bands (ev):
-13.5421 -13.5421 -2.5269 -2.5269 -1.8285 -1.8285 -1.0939 -1.0939
-0.2213 -0.2213 8.3193 8.3193 10.2610 10.2610 12.1597 12.1598
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387 0.1912 ( 1924 PWs) bands (ev):
-13.5664 -13.5664 -2.7398 -2.7398 -1.5843 -1.5843 -1.2240 -1.2240
0.3097 0.3097 8.7216 8.7216 9.3079 9.3079 11.1991 11.1991
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387 0.3473 ( 1912 PWs) bands (ev):
-13.5773 -13.5773 -3.1349 -3.1349 -1.4096 -1.4096 -0.9920 -0.9920
0.8852 0.8852 7.9429 7.9429 9.4320 9.4320 10.5022 10.5022
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387 0.5035 ( 1917 PWs) bands (ev):
-13.5682 -13.5682 -3.4978 -3.4978 -1.1712 -1.1712 -0.7475 -0.7475
1.1676 1.1676 7.0821 7.0821 9.6145 9.6145 10.0229 10.0229
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387-0.5896 ( 1917 PWs) bands (ev):
-13.5449 -13.5449 -3.5992 -3.5992 -1.1332 -1.1332 -0.7711 -0.7711
1.1448 1.1448 7.0311 7.0311 9.5893 9.5893 10.0180 10.0180
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387-0.4335 ( 1914 PWs) bands (ev):
-13.5213 -13.5213 -3.3632 -3.3632 -1.4803 -1.4803 -0.9978 -0.9978
0.9410 0.9410 7.7418 7.7418 9.5498 9.5498 10.4893 10.4893
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387-0.2773 ( 1922 PWs) bands (ev):
-13.5107 -13.5107 -2.8285 -2.8285 -1.9195 -1.9195 -1.3254 -1.3254
0.5978 0.5978 8.7583 8.7583 9.5942 9.5942 10.6829 10.6829
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8387-0.1211 ( 1934 PWs) bands (ev):
-13.5191 -13.5191 -2.3781 -2.3781 -2.0792 -2.0792 -1.4139 -1.4139
0.1039 0.1039 8.5688 8.5688 10.3084 10.3084 11.0580 11.0580
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891-0.0100 ( 1924 PWs) bands (ev):
-13.5131 -13.5131 -2.8059 -2.8059 -2.1382 -2.1382 -0.9995 -0.9995
0.4361 0.4361 8.4870 8.4870 9.9695 9.9695 11.5660 11.5660
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891 0.1462 ( 1916 PWs) bands (ev):
-13.5127 -13.5127 -2.8743 -2.8743 -1.9108 -1.9108 -1.3265 -1.3265
0.6891 0.6891 8.7667 8.7667 9.5860 9.5860 10.7336 10.7336
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891 0.3023 ( 1913 PWs) bands (ev):
-13.5092 -13.5092 -2.9894 -2.9894 -1.8267 -1.8267 -1.3009 -1.3009
0.8378 0.8378 8.4039 8.4039 9.7476 9.7476 10.4791 10.4791
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891 0.4585 ( 1916 PWs) bands (ev):
-13.5045 -13.5045 -3.2050 -3.2050 -1.7276 -1.7276 -0.9588 -0.9588
0.7334 0.7334 7.8294 7.8294 9.9532 9.9532 10.5258 10.5258
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891-0.6346 ( 1913 PWs) bands (ev):
-13.5015 -13.5015 -3.3072 -3.3072 -1.5072 -1.5072 -0.9641 -0.9641
0.6522 0.6522 7.6600 7.6600 9.9232 9.9232 10.4061 10.4061
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891-0.4785 ( 1906 PWs) bands (ev):
-13.5025 -13.5025 -3.1612 -3.1612 -1.7251 -1.7251 -0.9783 -0.9783
0.6454 0.6454 7.8292 7.8292 10.0751 10.0751 10.4604 10.4605
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891-0.3223 ( 1912 PWs) bands (ev):
-13.5064 -13.5064 -2.9154 -2.9154 -1.8526 -1.8526 -1.3069 -1.3069
0.7143 0.7143 8.3881 8.3881 9.8301 9.8301 10.4416 10.4416
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6891-0.1661 ( 1922 PWs) bands (ev):
-13.5107 -13.5107 -2.8285 -2.8285 -1.9195 -1.9195 -1.3254 -1.3254
0.5978 0.5978 8.7583 8.7583 9.5942 9.5942 10.6829 10.6829
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396-0.0550 ( 1911 PWs) bands (ev):
-13.5228 -13.5228 -3.3546 -3.3546 -1.7040 -1.7040 -0.8254 -0.8254
1.0041 1.0041 7.9310 7.9310 9.4005 9.4005 10.6123 10.6123
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396 0.1012 ( 1908 PWs) bands (ev):
-13.5062 -13.5062 -3.1878 -3.1878 -1.7682 -1.7682 -1.1498 -1.1498
0.9333 0.9333 8.5725 8.5725 9.1940 9.1940 10.7236 10.7236
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396 0.2574 ( 1919 PWs) bands (ev):
-13.4807 -13.4807 -2.9449 -2.9449 -1.8643 -1.8643 -1.3773 -1.3773
0.5954 0.5954 8.5219 8.5219 9.9055 9.9055 10.9159 10.9159
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396 0.4135 ( 1906 PWs) bands (ev):
-13.4612 -13.4612 -2.7001 -2.7001 -2.1989 -2.1989 -1.1200 -1.1200
0.1458 0.1458 8.2430 8.2430 10.5926 10.5926 11.3736 11.3737
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396-0.6796 ( 1907 PWs) bands (ev):
-13.4596 -13.4596 -2.7620 -2.7620 -1.9286 -1.9286 -1.3377 -1.3377
0.1582 0.1582 8.5267 8.5267 9.7563 9.7563 10.7248 10.7248
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396-0.5235 ( 1913 PWs) bands (ev):
-13.4769 -13.4769 -2.8843 -2.8843 -1.9342 -1.9342 -1.1522 -1.1522
0.3596 0.3596 8.3418 8.3418 9.6362 9.6362 10.6847 10.6847
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396-0.3673 ( 1906 PWs) bands (ev):
-13.5025 -13.5025 -3.1612 -3.1612 -1.7251 -1.7251 -0.9783 -0.9783
0.6454 0.6454 7.8292 7.8292 10.0751 10.0751 10.4604 10.4605
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5396-0.2111 ( 1914 PWs) bands (ev):
-13.5213 -13.5213 -3.3632 -3.3632 -1.4803 -1.4803 -0.9978 -0.9978
0.9410 0.9410 7.7418 7.7418 9.5498 9.5498 10.4893 10.4893
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900-0.1000 ( 1915 PWs) bands (ev):
-13.5652 -13.5652 -3.6034 -3.6034 -1.1874 -1.1874 -0.6549 -0.6549
1.3329 1.3329 7.0880 7.0880 9.2961 9.2961 10.0535 10.0535
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900 0.0562 ( 1911 PWs) bands (ev):
-13.5510 -13.5510 -3.3712 -3.3712 -1.3564 -1.3564 -0.8877 -0.8877
1.0124 1.0124 7.9681 7.9681 9.1699 9.1699 10.5665 10.5665
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900 0.2124 ( 1902 PWs) bands (ev):
-13.5098 -13.5098 -3.0161 -3.0161 -1.5292 -1.5292 -1.1762 -1.1762
0.3086 0.3086 8.4185 8.4185 9.6641 9.6641 11.3954 11.3954
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900 0.3685 ( 1903 PWs) bands (ev):
-13.4652 -13.4652 -2.6610 -2.6610 -1.8195 -1.8195 -1.1675 -1.1675
-0.3908 -0.3908 8.0752 8.0752 10.7910 10.7910 11.7320 11.7320
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3750-0.3900-0.7246 ( 1898 PWs) bands (ev):
-13.4442 -13.4442 -2.4276 -2.4276 -1.8741 -1.8741 -1.6434 -1.6434
-0.2693 -0.2693 8.3031 8.3031 10.6042 10.6042 10.8719 10.8719
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900-0.5685 ( 1907 PWs) bands (ev):
-13.4596 -13.4596 -2.7620 -2.7620 -1.9286 -1.9286 -1.3377 -1.3377
0.1582 0.1582 8.5267 8.5267 9.7563 9.7563 10.7248 10.7248
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900-0.4123 ( 1913 PWs) bands (ev):
-13.5015 -13.5015 -3.3072 -3.3072 -1.5072 -1.5072 -0.9641 -0.9641
0.6522 0.6522 7.6600 7.6600 9.9232 9.9232 10.4061 10.4061
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3900-0.2561 ( 1917 PWs) bands (ev):
-13.5449 -13.5449 -3.5992 -3.5992 -1.1332 -1.1332 -0.7711 -0.7711
1.1448 1.1448 7.0311 7.0311 9.5893 9.5893 10.0180 10.0180
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3207 0.1933 ( 1920 PWs) bands (ev):
-13.5632 -13.5632 -3.7488 -3.7488 -0.9933 -0.9933 -0.5962 -0.5962
1.4383 1.4383 6.5320 6.5320 9.2391 9.2392 9.8371 9.8371
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3207 0.3495 ( 1917 PWs) bands (ev):
-13.5469 -13.5469 -3.5950 -3.5950 -1.1366 -1.1366 -0.7688 -0.7688
1.1532 1.1532 7.0322 7.0322 9.5347 9.5347 10.0739 10.0739
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3207 0.5056 ( 1911 PWs) bands (ev):
-13.5067 -13.5067 -3.1699 -3.1699 -1.5481 -1.5481 -1.0118 -1.0118
0.4570 0.4570 8.0518 8.0518 9.8628 9.8628 10.9066 10.9066
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.3207 0.6618 ( 1903 PWs) bands (ev):
-13.4652 -13.4652 -2.6610 -2.6610 -1.8195 -1.8195 -1.1675 -1.1675
-0.3908 -0.3908 8.0752 8.0752 10.7910 10.7910 11.7320 11.7320
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.3207-0.4314 ( 1920 PWs) bands (ev):
-13.4477 -13.4477 -2.5243 -2.5243 -1.5604 -1.5604 -1.1625 -1.1625
-1.0732 -1.0732 7.8092 7.8092 11.5356 11.5356 12.6957 12.6966
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702 0.1483 ( 1910 PWs) bands (ev):
-13.5600 -13.5600 -3.5680 -3.5680 -1.1913 -1.1913 -0.7155 -0.7155
1.1980 1.1980 7.0566 7.0566 9.3592 9.3592 10.2018 10.2018
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702 0.3045 ( 1908 PWs) bands (ev):
-13.5692 -13.5692 -3.4714 -3.4714 -1.1662 -1.1662 -0.7509 -0.7509
1.1042 1.1042 7.0846 7.0846 9.6284 9.6284 10.0636 10.0636
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702 0.4606 ( 1912 PWs) bands (ev):
-13.5459 -13.5459 -3.1574 -3.1574 -1.4836 -1.4836 -0.8794 -0.8794
0.6644 0.6644 7.8752 7.8752 9.5473 9.5473 10.3480 10.3480
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702 0.6168 ( 1910 PWs) bands (ev):
-13.5028 -13.5028 -2.8389 -2.8389 -1.6250 -1.6250 -1.1561 -1.1561
0.0505 0.0505 8.5327 8.5327 9.3527 9.3527 11.0150 11.0150
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702-0.4764 ( 1903 PWs) bands (ev):
-13.4652 -13.4652 -2.6610 -2.6610 -1.8195 -1.8195 -1.1675 -1.1675
-0.3908 -0.3908 8.0752 8.0752 10.7910 10.7910 11.7320 11.7320
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.4702-0.3202 ( 1906 PWs) bands (ev):
-13.4561 -13.4561 -2.4744 -2.4744 -2.2282 -2.2282 -1.3450 -1.3450
-0.0090 -0.0090 8.2441 8.2441 11.0051 11.0051 11.3937 11.3937
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702-0.1640 ( 1919 PWs) bands (ev):
-13.4807 -13.4807 -2.9449 -2.9449 -1.8643 -1.8643 -1.3773 -1.3773
0.5954 0.5954 8.5219 8.5219 9.9055 9.9055 10.9159 10.9159
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.4702-0.0079 ( 1916 PWs) bands (ev):
-13.5237 -13.5237 -3.3821 -3.3821 -1.4720 -1.4720 -1.0163 -1.0163
1.0202 1.0202 7.7529 7.7529 9.5129 9.5129 10.4650 10.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198 0.1033 ( 1918 PWs) bands (ev):
-13.5515 -13.5515 -3.0701 -3.0701 -1.6390 -1.6390 -0.9244 -0.9244
0.5865 0.5865 8.2057 8.2057 9.5049 9.5049 11.2146 11.2146
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198 0.2595 ( 1921 PWs) bands (ev):
-13.5773 -13.5773 -3.0876 -3.0876 -1.4277 -1.4277 -0.9850 -0.9850
0.7997 0.7997 7.9364 7.9364 9.4927 9.4927 10.4458 10.4458
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198 0.4156 ( 1914 PWs) bands (ev):
-13.5751 -13.5751 -3.0651 -3.0651 -1.5847 -1.5847 -0.8268 -0.8268
0.8648 0.8648 7.7671 7.7671 9.6386 9.6386 10.2237 10.2237
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198 0.5718 ( 1912 PWs) bands (ev):
-13.5459 -13.5459 -3.1574 -3.1574 -1.4836 -1.4836 -0.8794 -0.8794
0.6644 0.6644 7.8752 7.8752 9.5473 9.5473 10.3480 10.3480
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198-0.5214 ( 1911 PWs) bands (ev):
-13.5067 -13.5067 -3.1699 -3.1699 -1.5481 -1.5481 -1.0118 -1.0118
0.4570 0.4570 8.0518 8.0518 9.8628 9.8628 10.9066 10.9066
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198-0.3652 ( 1919 PWs) bands (ev):
-13.4807 -13.4807 -2.9449 -2.9449 -1.8643 -1.8643 -1.3773 -1.3773
0.5954 0.5954 8.5219 8.5219 9.9055 9.9055 10.9159 10.9159
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198-0.2090 ( 1918 PWs) bands (ev):
-13.4833 -13.4833 -2.6839 -2.6839 -1.9972 -1.9972 -1.7285 -1.7285
0.7695 0.7695 9.2519 9.2519 9.7893 9.7893 10.0901 10.0901
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.6198-0.0529 ( 1916 PWs) bands (ev):
-13.5127 -13.5127 -2.8743 -2.8743 -1.9108 -1.9108 -1.3265 -1.3265
0.6891 0.6891 8.7667 8.7667 9.5860 9.5860 10.7336 10.7336
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693 0.0583 ( 1922 PWs) bands (ev):
-13.5421 -13.5421 -2.5269 -2.5269 -1.8285 -1.8285 -1.0939 -1.0939
-0.2213 -0.2213 8.3193 8.3193 10.2610 10.2610 12.1597 12.1597
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693 0.2145 ( 1919 PWs) bands (ev):
-13.5660 -13.5660 -2.6990 -2.6990 -1.5675 -1.5675 -1.2551 -1.2551
0.2531 0.2531 8.7413 8.7413 9.2923 9.2923 11.0717 11.0717
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693 0.3706 ( 1921 PWs) bands (ev):
-13.5773 -13.5773 -3.0876 -3.0876 -1.4277 -1.4277 -0.9850 -0.9850
0.7997 0.7997 7.9364 7.9364 9.4927 9.4927 10.4458 10.4458
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693 0.5268 ( 1908 PWs) bands (ev):
-13.5692 -13.5692 -3.4714 -3.4714 -1.1662 -1.1662 -0.7509 -0.7509
1.1042 1.1042 7.0846 7.0846 9.6283 9.6284 10.0636 10.0636
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693-0.5664 ( 1917 PWs) bands (ev):
-13.5469 -13.5469 -3.5950 -3.5950 -1.1366 -1.1366 -0.7688 -0.7688
1.1532 1.1532 7.0322 7.0322 9.5347 9.5347 10.0739 10.0739
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693-0.4102 ( 1916 PWs) bands (ev):
-13.5237 -13.5237 -3.3821 -3.3821 -1.4720 -1.4720 -1.0163 -1.0163
1.0202 1.0202 7.7529 7.7529 9.5129 9.5129 10.4650 10.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693-0.2540 ( 1916 PWs) bands (ev):
-13.5127 -13.5127 -2.8743 -2.8743 -1.9108 -1.9108 -1.3265 -1.3265
0.6891 0.6891 8.7667 8.7667 9.5860 9.5860 10.7336 10.7336
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 0.7693-0.0979 ( 1918 PWs) bands (ev):
-13.5201 -13.5201 -2.3950 -2.3950 -2.1417 -2.1417 -1.3597 -1.3597
0.1594 0.1594 8.5564 8.5564 10.3144 10.3144 11.2207 11.2207
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2775 0.3733 ( 1904 PWs) bands (ev):
-13.5380 -13.5380 -2.4777 -2.4777 -1.3187 -1.3187 -1.0900 -1.0900
-1.0090 -1.0090 8.0343 8.0343 10.8058 10.8058 13.0189 13.0189
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2775 0.5294 ( 1922 PWs) bands (ev):
-13.5421 -13.5421 -2.5269 -2.5269 -1.8285 -1.8285 -1.0939 -1.0939
-0.2213 -0.2213 8.3193 8.3193 10.2610 10.2610 12.1596 12.1597
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2775 0.6856 ( 1918 PWs) bands (ev):
-13.5515 -13.5515 -3.0701 -3.0701 -1.6390 -1.6390 -0.9244 -0.9244
0.5865 0.5865 8.2057 8.2057 9.5049 9.5049 11.2146 11.2146
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2775 0.8418 ( 1910 PWs) bands (ev):
-13.5600 -13.5600 -3.5680 -3.5680 -1.1913 -1.1913 -0.7155 -0.7155
1.1980 1.1980 7.0566 7.0566 9.3592 9.3592 10.2018 10.2018
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2775-0.2514 ( 1920 PWs) bands (ev):
-13.5632 -13.5632 -3.7488 -3.7488 -0.9933 -0.9933 -0.5962 -0.5962
1.4383 1.4383 6.5320 6.5320 9.2391 9.2392 9.8371 9.8371
occupation numbers
1.0000 1.0000 1.0000 1.0000 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 -0.4402 ev
! total energy = -30.82137772 Ry
Harris-Foulkes estimate = -30.82137772 Ry
estimated scf accuracy < 1.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.57256094 Ry
hartree contribution = 4.28417438 Ry
xc contribution = -9.04399955 Ry
ewald contribution = -22.48894436 Ry
smearing contrib. (-TS) = -0.00004726 Ry
convergence has been achieved in 9 iterations
Writing output data file HBr.save
init_run : 5.43s CPU 17.19s WALL ( 1 calls)
electrons : 66.57s CPU 69.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.40s CPU 4.67s WALL ( 1 calls)
potinit : 0.20s CPU 1.54s WALL ( 1 calls)
Called by electrons:
c_bands : 56.27s CPU 57.03s WALL ( 10 calls)
sum_band : 9.87s CPU 10.31s WALL ( 10 calls)
v_of_rho : 0.11s CPU 0.76s WALL ( 10 calls)
v_h : 0.03s CPU 0.03s WALL ( 10 calls)
v_xc : 0.08s CPU 0.34s WALL ( 10 calls)
newd : 0.12s CPU 0.40s WALL ( 10 calls)
mix_rho : 0.14s CPU 1.11s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.18s WALL ( 5460 calls)
cegterg : 53.25s CPU 54.36s WALL ( 2600 calls)
Called by sum_band:
sum_band:bec : 0.17s CPU 0.18s WALL ( 2600 calls)
addusdens : 0.06s CPU 0.06s WALL ( 10 calls)
Called by *egterg:
h_psi : 39.72s CPU 43.12s WALL ( 7693 calls)
s_psi : 0.47s CPU 0.56s WALL ( 7693 calls)
g_psi : 0.04s CPU 0.07s WALL ( 4833 calls)
cdiaghg : 4.83s CPU 5.98s WALL ( 7173 calls)
cegterg:over : 3.20s CPU 2.31s WALL ( 4833 calls)
cegterg:upda : 0.19s CPU 0.32s WALL ( 4833 calls)
cegterg:last : 0.17s CPU 0.19s WALL ( 2601 calls)
Called by h_psi:
h_psi:vloc : 37.63s CPU 40.34s WALL ( 7693 calls)
h_psi:vnl : 2.06s CPU 2.71s WALL ( 7693 calls)
add_vuspsi : 0.35s CPU 0.40s WALL ( 7693 calls)
General routines
calbec : 2.21s CPU 2.74s WALL ( 10293 calls)
fft : 0.45s CPU 1.17s WALL ( 304 calls)
ffts : 0.05s CPU 0.12s WALL ( 80 calls)
fftw : 44.38s CPU 47.04s WALL ( 465628 calls)
interpolate : 0.09s CPU 0.18s WALL ( 80 calls)
Parallel routines
fft_scatter : 29.96s CPU 32.92s WALL ( 466012 calls)
PWSCF : 1m24.21s CPU 1m59.48s WALL
This run was terminated on: 3:33:10 21Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=