Program PWSCF v.5.1.1 starts on 27Jul2015 at 13:22:21
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 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 30 20 6 636 333 61
Max 31 21 7 638 349 64
Sum 987 649 211 20383 10849 1977
bravais-lattice index = 14
lattice parameter (alat) = 7.2283 a.u.
unit-cell volume = 264.4240 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 18.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 276.0000 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)= 7.228322 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.506531 celldm(5)= 0.506531 celldm(6)= 0.506531
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.506531 0.862222 0.000000 )
a(3) = ( 0.506531 0.289899 0.812025 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.587472 -0.414055 )
b(2) = ( 0.000000 1.159794 -0.414055 )
b(3) = ( 0.000000 0.000000 1.231489 )
PseudoPot. # 1 for S read from file:
/home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Zn read from file:
/home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 8d14e5a70806ad8c3d477ea097862760
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1201 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Zn 12.00 65.40900 Zn( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_1 (1)
there are 2 classes and 1 irreducible representations
the character table:
E -E
G_2 1.00 -1.00
the symmetry operations in each class:
E 1
-E -1
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 0.1539361), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.3078722), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.4618084), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.6157445), wk = 0.0019531
k( 6) = ( 0.0000000 0.1449743 -0.0517569), wk = 0.0039062
k( 7) = ( 0.0000000 0.1449743 0.1021792), wk = 0.0039062
k( 8) = ( 0.0000000 0.1449743 0.2561153), wk = 0.0039062
k( 9) = ( 0.0000000 0.1449743 0.4100514), wk = 0.0039062
k( 10) = ( 0.0000000 0.1449743 -0.6675014), wk = 0.0039062
k( 11) = ( 0.0000000 0.1449743 -0.5135653), wk = 0.0039062
k( 12) = ( 0.0000000 0.1449743 -0.3596292), wk = 0.0039062
k( 13) = ( 0.0000000 0.1449743 -0.2056930), wk = 0.0039062
k( 14) = ( 0.0000000 0.2899486 -0.1035139), wk = 0.0039062
k( 15) = ( 0.0000000 0.2899486 0.0504223), wk = 0.0039062
k( 16) = ( 0.0000000 0.2899486 0.2043584), wk = 0.0039062
k( 17) = ( 0.0000000 0.2899486 0.3582945), wk = 0.0039062
k( 18) = ( 0.0000000 0.2899486 -0.7192583), wk = 0.0039062
k( 19) = ( 0.0000000 0.2899486 -0.5653222), wk = 0.0039062
k( 20) = ( 0.0000000 0.2899486 -0.4113861), wk = 0.0039062
k( 21) = ( 0.0000000 0.2899486 -0.2574500), wk = 0.0039062
k( 22) = ( 0.0000000 0.4349229 -0.1552708), wk = 0.0039062
k( 23) = ( 0.0000000 0.4349229 -0.0013347), wk = 0.0039062
k( 24) = ( 0.0000000 0.4349229 0.1526015), wk = 0.0039062
k( 25) = ( 0.0000000 0.4349229 0.3065376), wk = 0.0039062
k( 26) = ( 0.0000000 0.4349229 -0.7710153), wk = 0.0039062
k( 27) = ( 0.0000000 0.4349229 -0.6170791), wk = 0.0039062
k( 28) = ( 0.0000000 0.4349229 -0.4631430), wk = 0.0039062
k( 29) = ( 0.0000000 0.4349229 -0.3092069), wk = 0.0039062
k( 30) = ( 0.0000000 -0.5798972 0.2070277), wk = 0.0019531
k( 31) = ( 0.0000000 -0.5798972 0.3609638), wk = 0.0039062
k( 32) = ( 0.0000000 -0.5798972 0.5148999), wk = 0.0039062
k( 33) = ( 0.0000000 -0.5798972 0.6688361), wk = 0.0039062
k( 34) = ( 0.0000000 -0.5798972 -0.4087168), wk = 0.0019531
k( 35) = ( 0.1250000 -0.0734340 -0.0517569), wk = 0.0039062
k( 36) = ( 0.1250000 -0.0734340 0.1021792), wk = 0.0039062
k( 37) = ( 0.1250000 -0.0734340 0.2561153), wk = 0.0039062
k( 38) = ( 0.1250000 -0.0734340 0.4100514), wk = 0.0039062
k( 39) = ( 0.1250000 -0.0734340 -0.6675014), wk = 0.0039062
k( 40) = ( 0.1250000 -0.0734340 -0.5135653), wk = 0.0039062
k( 41) = ( 0.1250000 -0.0734340 -0.3596292), wk = 0.0039062
k( 42) = ( 0.1250000 -0.0734340 -0.2056930), wk = 0.0039062
k( 43) = ( 0.1250000 0.0715403 -0.1035139), wk = 0.0039062
k( 44) = ( 0.1250000 0.0715403 0.0504223), wk = 0.0039062
k( 45) = ( 0.1250000 0.0715403 0.2043584), wk = 0.0039062
k( 46) = ( 0.1250000 0.0715403 0.3582945), wk = 0.0039062
k( 47) = ( 0.1250000 0.0715403 -0.7192583), wk = 0.0039062
k( 48) = ( 0.1250000 0.0715403 -0.5653222), wk = 0.0039062
k( 49) = ( 0.1250000 0.0715403 -0.4113861), wk = 0.0039062
k( 50) = ( 0.1250000 0.0715403 -0.2574500), wk = 0.0039062
k( 51) = ( 0.1250000 0.2165146 -0.1552708), wk = 0.0039062
k( 52) = ( 0.1250000 0.2165146 -0.0013347), wk = 0.0039062
k( 53) = ( 0.1250000 0.2165146 0.1526015), wk = 0.0039062
k( 54) = ( 0.1250000 0.2165146 0.3065376), wk = 0.0039062
k( 55) = ( 0.1250000 0.2165146 -0.7710153), wk = 0.0039062
k( 56) = ( 0.1250000 0.2165146 -0.6170791), wk = 0.0039062
k( 57) = ( 0.1250000 0.2165146 -0.4631430), wk = 0.0039062
k( 58) = ( 0.1250000 0.2165146 -0.3092069), wk = 0.0039062
k( 59) = ( 0.1250000 0.3614889 -0.2070277), wk = 0.0039062
k( 60) = ( 0.1250000 0.3614889 -0.0530916), wk = 0.0039062
k( 61) = ( 0.1250000 0.3614889 0.1008445), wk = 0.0039062
k( 62) = ( 0.1250000 0.3614889 0.2547806), wk = 0.0039062
k( 63) = ( 0.1250000 0.3614889 -0.8227722), wk = 0.0039062
k( 64) = ( 0.1250000 0.3614889 -0.6688361), wk = 0.0039062
k( 65) = ( 0.1250000 0.3614889 -0.5148999), wk = 0.0039062
k( 66) = ( 0.1250000 0.3614889 -0.3609638), wk = 0.0039062
k( 67) = ( 0.1250000 -0.6533312 0.1552708), wk = 0.0039062
k( 68) = ( 0.1250000 -0.6533312 0.3092069), wk = 0.0039062
k( 69) = ( 0.1250000 -0.6533312 0.4631430), wk = 0.0039062
k( 70) = ( 0.1250000 -0.6533312 0.6170791), wk = 0.0039062
k( 71) = ( 0.1250000 -0.6533312 -0.4604737), wk = 0.0039062
k( 72) = ( 0.1250000 -0.6533312 -0.3065376), wk = 0.0039062
k( 73) = ( 0.1250000 -0.6533312 -0.1526015), wk = 0.0039062
k( 74) = ( 0.1250000 -0.6533312 0.0013347), wk = 0.0039062
k( 75) = ( 0.1250000 -0.5083569 0.1035139), wk = 0.0039062
k( 76) = ( 0.1250000 -0.5083569 0.2574500), wk = 0.0039062
k( 77) = ( 0.1250000 -0.5083569 0.4113861), wk = 0.0039062
k( 78) = ( 0.1250000 -0.5083569 0.5653222), wk = 0.0039062
k( 79) = ( 0.1250000 -0.5083569 -0.5122306), wk = 0.0039062
k( 80) = ( 0.1250000 -0.5083569 -0.3582945), wk = 0.0039062
k( 81) = ( 0.1250000 -0.5083569 -0.2043584), wk = 0.0039062
k( 82) = ( 0.1250000 -0.5083569 -0.0504223), wk = 0.0039062
k( 83) = ( 0.1250000 -0.3633826 0.0517569), wk = 0.0039062
k( 84) = ( 0.1250000 -0.3633826 0.2056930), wk = 0.0039062
k( 85) = ( 0.1250000 -0.3633826 0.3596292), wk = 0.0039062
k( 86) = ( 0.1250000 -0.3633826 0.5135653), wk = 0.0039062
k( 87) = ( 0.1250000 -0.3633826 -0.5639875), wk = 0.0039062
k( 88) = ( 0.1250000 -0.3633826 -0.4100514), wk = 0.0039062
k( 89) = ( 0.1250000 -0.3633826 -0.2561153), wk = 0.0039062
k( 90) = ( 0.1250000 -0.3633826 -0.1021792), wk = 0.0039062
k( 91) = ( 0.1250000 -0.2184083 0.0000000), wk = 0.0039062
k( 92) = ( 0.1250000 -0.2184083 0.1539361), wk = 0.0039062
k( 93) = ( 0.1250000 -0.2184083 0.3078722), wk = 0.0039062
k( 94) = ( 0.1250000 -0.2184083 0.4618084), wk = 0.0039062
k( 95) = ( 0.1250000 -0.2184083 -0.6157445), wk = 0.0039062
k( 96) = ( 0.1250000 -0.2184083 -0.4618084), wk = 0.0039062
k( 97) = ( 0.1250000 -0.2184083 -0.3078722), wk = 0.0039062
k( 98) = ( 0.1250000 -0.2184083 -0.1539361), wk = 0.0039062
k( 99) = ( 0.2500000 -0.1468680 -0.1035139), wk = 0.0039062
k( 100) = ( 0.2500000 -0.1468680 0.0504223), wk = 0.0039062
k( 101) = ( 0.2500000 -0.1468680 0.2043584), wk = 0.0039062
k( 102) = ( 0.2500000 -0.1468680 0.3582945), wk = 0.0039062
k( 103) = ( 0.2500000 -0.1468680 -0.7192583), wk = 0.0039062
k( 104) = ( 0.2500000 -0.1468680 -0.5653222), wk = 0.0039062
k( 105) = ( 0.2500000 -0.1468680 -0.4113861), wk = 0.0039062
k( 106) = ( 0.2500000 -0.1468680 -0.2574500), wk = 0.0039062
k( 107) = ( 0.2500000 -0.0018936 -0.1552708), wk = 0.0039062
k( 108) = ( 0.2500000 -0.0018936 -0.0013347), wk = 0.0039062
k( 109) = ( 0.2500000 -0.0018936 0.1526015), wk = 0.0039062
k( 110) = ( 0.2500000 -0.0018936 0.3065376), wk = 0.0039062
k( 111) = ( 0.2500000 -0.0018936 -0.7710153), wk = 0.0039062
k( 112) = ( 0.2500000 -0.0018936 -0.6170791), wk = 0.0039062
k( 113) = ( 0.2500000 -0.0018936 -0.4631430), wk = 0.0039062
k( 114) = ( 0.2500000 -0.0018936 -0.3092069), wk = 0.0039062
k( 115) = ( 0.2500000 0.1430807 -0.2070277), wk = 0.0039062
k( 116) = ( 0.2500000 0.1430807 -0.0530916), wk = 0.0039062
k( 117) = ( 0.2500000 0.1430807 0.1008445), wk = 0.0039062
k( 118) = ( 0.2500000 0.1430807 0.2547806), wk = 0.0039062
k( 119) = ( 0.2500000 0.1430807 -0.8227722), wk = 0.0039062
k( 120) = ( 0.2500000 0.1430807 -0.6688361), wk = 0.0039062
k( 121) = ( 0.2500000 0.1430807 -0.5148999), wk = 0.0039062
k( 122) = ( 0.2500000 0.1430807 -0.3609638), wk = 0.0039062
k( 123) = ( 0.2500000 0.2880550 -0.2587846), wk = 0.0039062
k( 124) = ( 0.2500000 0.2880550 -0.1048485), wk = 0.0039062
k( 125) = ( 0.2500000 0.2880550 0.0490876), wk = 0.0039062
k( 126) = ( 0.2500000 0.2880550 0.2030237), wk = 0.0039062
k( 127) = ( 0.2500000 0.2880550 -0.8745291), wk = 0.0039062
k( 128) = ( 0.2500000 0.2880550 -0.7205930), wk = 0.0039062
k( 129) = ( 0.2500000 0.2880550 -0.5666569), wk = 0.0039062
k( 130) = ( 0.2500000 0.2880550 -0.4127208), wk = 0.0039062
k( 131) = ( 0.2500000 -0.7267652 0.1035139), wk = 0.0039062
k( 132) = ( 0.2500000 -0.7267652 0.2574500), wk = 0.0039062
k( 133) = ( 0.2500000 -0.7267652 0.4113861), wk = 0.0039062
k( 134) = ( 0.2500000 -0.7267652 0.5653222), wk = 0.0039062
k( 135) = ( 0.2500000 -0.7267652 -0.5122306), wk = 0.0039062
k( 136) = ( 0.2500000 -0.7267652 -0.3582945), wk = 0.0039062
k( 137) = ( 0.2500000 -0.7267652 -0.2043584), wk = 0.0039062
k( 138) = ( 0.2500000 -0.7267652 -0.0504223), wk = 0.0039062
k( 139) = ( 0.2500000 -0.5817909 0.0517569), wk = 0.0039062
k( 140) = ( 0.2500000 -0.5817909 0.2056930), wk = 0.0039062
k( 141) = ( 0.2500000 -0.5817909 0.3596292), wk = 0.0039062
k( 142) = ( 0.2500000 -0.5817909 0.5135653), wk = 0.0039062
k( 143) = ( 0.2500000 -0.5817909 -0.5639875), wk = 0.0039062
k( 144) = ( 0.2500000 -0.5817909 -0.4100514), wk = 0.0039062
k( 145) = ( 0.2500000 -0.5817909 -0.2561153), wk = 0.0039062
k( 146) = ( 0.2500000 -0.5817909 -0.1021792), wk = 0.0039062
k( 147) = ( 0.2500000 -0.4368166 0.0000000), wk = 0.0039062
k( 148) = ( 0.2500000 -0.4368166 0.1539361), wk = 0.0039062
k( 149) = ( 0.2500000 -0.4368166 0.3078722), wk = 0.0039062
k( 150) = ( 0.2500000 -0.4368166 0.4618084), wk = 0.0039062
k( 151) = ( 0.2500000 -0.4368166 -0.6157445), wk = 0.0039062
k( 152) = ( 0.2500000 -0.4368166 -0.4618084), wk = 0.0039062
k( 153) = ( 0.2500000 -0.4368166 -0.3078722), wk = 0.0039062
k( 154) = ( 0.2500000 -0.4368166 -0.1539361), wk = 0.0039062
k( 155) = ( 0.2500000 -0.2918423 -0.0517569), wk = 0.0039062
k( 156) = ( 0.2500000 -0.2918423 0.1021792), wk = 0.0039062
k( 157) = ( 0.2500000 -0.2918423 0.2561153), wk = 0.0039062
k( 158) = ( 0.2500000 -0.2918423 0.4100514), wk = 0.0039062
k( 159) = ( 0.2500000 -0.2918423 -0.6675014), wk = 0.0039062
k( 160) = ( 0.2500000 -0.2918423 -0.5135653), wk = 0.0039062
k( 161) = ( 0.2500000 -0.2918423 -0.3596292), wk = 0.0039062
k( 162) = ( 0.2500000 -0.2918423 -0.2056930), wk = 0.0039062
k( 163) = ( 0.3750000 -0.2203019 -0.1552708), wk = 0.0039062
k( 164) = ( 0.3750000 -0.2203019 -0.0013347), wk = 0.0039062
k( 165) = ( 0.3750000 -0.2203019 0.1526015), wk = 0.0039062
k( 166) = ( 0.3750000 -0.2203019 0.3065376), wk = 0.0039062
k( 167) = ( 0.3750000 -0.2203019 -0.7710153), wk = 0.0039062
k( 168) = ( 0.3750000 -0.2203019 -0.6170791), wk = 0.0039062
k( 169) = ( 0.3750000 -0.2203019 -0.4631430), wk = 0.0039062
k( 170) = ( 0.3750000 -0.2203019 -0.3092069), wk = 0.0039062
k( 171) = ( 0.3750000 -0.0753276 -0.2070277), wk = 0.0039062
k( 172) = ( 0.3750000 -0.0753276 -0.0530916), wk = 0.0039062
k( 173) = ( 0.3750000 -0.0753276 0.1008445), wk = 0.0039062
k( 174) = ( 0.3750000 -0.0753276 0.2547806), wk = 0.0039062
k( 175) = ( 0.3750000 -0.0753276 -0.8227722), wk = 0.0039062
k( 176) = ( 0.3750000 -0.0753276 -0.6688361), wk = 0.0039062
k( 177) = ( 0.3750000 -0.0753276 -0.5148999), wk = 0.0039062
k( 178) = ( 0.3750000 -0.0753276 -0.3609638), wk = 0.0039062
k( 179) = ( 0.3750000 0.0696467 -0.2587846), wk = 0.0039062
k( 180) = ( 0.3750000 0.0696467 -0.1048485), wk = 0.0039062
k( 181) = ( 0.3750000 0.0696467 0.0490876), wk = 0.0039062
k( 182) = ( 0.3750000 0.0696467 0.2030237), wk = 0.0039062
k( 183) = ( 0.3750000 0.0696467 -0.8745291), wk = 0.0039062
k( 184) = ( 0.3750000 0.0696467 -0.7205930), wk = 0.0039062
k( 185) = ( 0.3750000 0.0696467 -0.5666569), wk = 0.0039062
k( 186) = ( 0.3750000 0.0696467 -0.4127208), wk = 0.0039062
k( 187) = ( 0.3750000 0.2146210 -0.3105416), wk = 0.0039062
k( 188) = ( 0.3750000 0.2146210 -0.1566054), wk = 0.0039062
k( 189) = ( 0.3750000 0.2146210 -0.0026693), wk = 0.0039062
k( 190) = ( 0.3750000 0.2146210 0.1512668), wk = 0.0039062
k( 191) = ( 0.3750000 0.2146210 -0.9262860), wk = 0.0039062
k( 192) = ( 0.3750000 0.2146210 -0.7723499), wk = 0.0039062
k( 193) = ( 0.3750000 0.2146210 -0.6184138), wk = 0.0039062
k( 194) = ( 0.3750000 0.2146210 -0.4644777), wk = 0.0039062
k( 195) = ( 0.3750000 -0.8001992 0.0517569), wk = 0.0039062
k( 196) = ( 0.3750000 -0.8001992 0.2056930), wk = 0.0039062
k( 197) = ( 0.3750000 -0.8001992 0.3596292), wk = 0.0039062
k( 198) = ( 0.3750000 -0.8001992 0.5135653), wk = 0.0039062
k( 199) = ( 0.3750000 -0.8001992 -0.5639875), wk = 0.0039062
k( 200) = ( 0.3750000 -0.8001992 -0.4100514), wk = 0.0039062
k( 201) = ( 0.3750000 -0.8001992 -0.2561153), wk = 0.0039062
k( 202) = ( 0.3750000 -0.8001992 -0.1021792), wk = 0.0039062
k( 203) = ( 0.3750000 -0.6552248 0.0000000), wk = 0.0039062
k( 204) = ( 0.3750000 -0.6552248 0.1539361), wk = 0.0039062
k( 205) = ( 0.3750000 -0.6552248 0.3078722), wk = 0.0039062
k( 206) = ( 0.3750000 -0.6552248 0.4618084), wk = 0.0039062
k( 207) = ( 0.3750000 -0.6552248 -0.6157445), wk = 0.0039062
k( 208) = ( 0.3750000 -0.6552248 -0.4618084), wk = 0.0039062
k( 209) = ( 0.3750000 -0.6552248 -0.3078722), wk = 0.0039062
k( 210) = ( 0.3750000 -0.6552248 -0.1539361), wk = 0.0039062
k( 211) = ( 0.3750000 -0.5102505 -0.0517569), wk = 0.0039062
k( 212) = ( 0.3750000 -0.5102505 0.1021792), wk = 0.0039062
k( 213) = ( 0.3750000 -0.5102505 0.2561153), wk = 0.0039062
k( 214) = ( 0.3750000 -0.5102505 0.4100514), wk = 0.0039062
k( 215) = ( 0.3750000 -0.5102505 -0.6675014), wk = 0.0039062
k( 216) = ( 0.3750000 -0.5102505 -0.5135653), wk = 0.0039062
k( 217) = ( 0.3750000 -0.5102505 -0.3596292), wk = 0.0039062
k( 218) = ( 0.3750000 -0.5102505 -0.2056930), wk = 0.0039062
k( 219) = ( 0.3750000 -0.3652762 -0.1035139), wk = 0.0039062
k( 220) = ( 0.3750000 -0.3652762 0.0504223), wk = 0.0039062
k( 221) = ( 0.3750000 -0.3652762 0.2043584), wk = 0.0039062
k( 222) = ( 0.3750000 -0.3652762 0.3582945), wk = 0.0039062
k( 223) = ( 0.3750000 -0.3652762 -0.7192583), wk = 0.0039062
k( 224) = ( 0.3750000 -0.3652762 -0.5653222), wk = 0.0039062
k( 225) = ( 0.3750000 -0.3652762 -0.4113861), wk = 0.0039062
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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: 20383 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 92, 26)
NL pseudopotentials 0.05 Mb ( 46, 68)
Each V/rho on FFT grid 0.05 Mb ( 3200)
Each G-vector array 0.00 Mb ( 637)
G-vector shells 0.00 Mb ( 523)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.15 Mb ( 92, 104)
Each subspace H/S matrix 0.17 Mb ( 104, 104)
Each <psi_i|beta_j> matrix 0.05 Mb ( 68, 2, 26)
Arrays for rho mixing 0.39 Mb ( 3200, 8)
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
starting charge 17.99655, renormalised to 18.00000
Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 4.7 secs
per-process dynamical memory: 51.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.22E-04, avg # of iterations = 1.6
total cpu time spent up to now is 19.3 secs
total energy = -169.36415313 Ry
Harris-Foulkes estimate = -169.38215954 Ry
estimated scf accuracy < 0.05918780 Ry
iteration # 2 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.29E-04, avg # of iterations = 1.0
total cpu time spent up to now is 24.7 secs
total energy = -169.36424728 Ry
Harris-Foulkes estimate = -169.36793076 Ry
estimated scf accuracy < 0.01311015 Ry
iteration # 3 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.28E-05, avg # of iterations = 2.2
total cpu time spent up to now is 31.2 secs
total energy = -169.36605409 Ry
Harris-Foulkes estimate = -169.36601991 Ry
estimated scf accuracy < 0.00148123 Ry
iteration # 4 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 3.0
total cpu time spent up to now is 37.8 secs
total energy = -169.36613328 Ry
Harris-Foulkes estimate = -169.36610308 Ry
estimated scf accuracy < 0.00025505 Ry
iteration # 5 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.42E-06, avg # of iterations = 2.2
total cpu time spent up to now is 43.9 secs
total energy = -169.36614699 Ry
Harris-Foulkes estimate = -169.36614817 Ry
estimated scf accuracy < 0.00000434 Ry
iteration # 6 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.41E-08, avg # of iterations = 3.0
total cpu time spent up to now is 52.1 secs
total energy = -169.36614979 Ry
Harris-Foulkes estimate = -169.36614924 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 7 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.36E-09, avg # of iterations = 2.1
total cpu time spent up to now is 59.3 secs
total energy = -169.36614996 Ry
Harris-Foulkes estimate = -169.36615024 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 8 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 65.9 secs
total energy = -169.36615008 Ry
Harris-Foulkes estimate = -169.36615007 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 45.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.48E-10, avg # of iterations = 2.1
total cpu time spent up to now is 72.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev):
-7.3397 -7.3397 -0.7248 -0.7248 -0.5632 -0.5632 -0.3264 -0.3264
0.0500 0.0500 0.0785 0.0785 5.7866 5.7866 5.8185 5.8185
5.9718 5.9718 8.0844 8.0844 12.2621 12.2621 12.4037 12.4037
12.4145 12.4145
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1539 ( 1357 PWs) bands (ev):
-7.2178 -7.2177 -0.7108 -0.7061 -0.5736 -0.5264 -0.3165 -0.3040
0.0275 0.0553 0.0718 0.0921 4.6974 4.7001 5.5982 5.6031
5.8504 5.8571 8.9215 8.9255 12.0994 12.1835 12.5723 12.6487
12.7573 12.7674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.3079 ( 1355 PWs) bands (ev):
-6.8979 -6.8979 -0.6602 -0.6550 -0.5465 -0.4536 -0.2829 -0.2496
0.0099 0.0360 0.0747 0.1286 2.9584 2.9586 5.1589 5.1666
5.6225 5.6321 9.4972 9.4998 12.4827 12.5185 12.9839 13.0124
13.4559 13.4595
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.4618 ( 1354 PWs) bands (ev):
-6.5320 -6.5320 -0.5524 -0.5401 -0.4708 -0.3282 -0.2301 -0.1698
0.0052 0.0369 0.1117 0.1729 1.4154 1.4273 4.7679 4.7737
5.4230 5.4300 9.4111 9.4156 12.3987 12.3990 13.6346 13.6360
14.2323 14.2332
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000-0.6157 ( 1360 PWs) bands (ev):
-6.3627 -6.3627 -0.5079 -0.5079 -0.2923 -0.2923 -0.0919 -0.0919
0.0951 0.0951 0.2764 0.2764 0.4975 0.4975 4.6172 4.6172
5.3489 5.3489 9.3328 9.3328 12.2665 12.2665 13.5770 13.5770
14.8474 14.8474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450-0.0518 ( 1357 PWs) bands (ev):
-7.2178 -7.2177 -0.7108 -0.7061 -0.5736 -0.5264 -0.3165 -0.3040
0.0275 0.0553 0.0718 0.0921 4.6974 4.7001 5.5982 5.6031
5.8504 5.8571 8.9215 8.9255 12.0994 12.1835 12.5723 12.6487
12.7573 12.7674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450 0.1022 ( 1349 PWs) bands (ev):
-7.1824 -7.1824 -0.7139 -0.7013 -0.5684 -0.5208 -0.3120 -0.3046
0.0179 0.0638 0.0768 0.0922 4.7819 4.7851 5.3985 5.4003
5.5483 5.5484 9.2423 9.2460 11.5815 11.6173 12.9347 12.9566
13.0299 13.0321
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450 0.2561 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450 0.4101 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450-0.6675 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450-0.5136 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450-0.3596 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5979
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1450-0.2057 ( 1361 PWs) bands (ev):
-7.0251 -7.0248 -0.6856 -0.6765 -0.5589 -0.4799 -0.2914 -0.2694
0.0054 0.0543 0.0673 0.1052 3.7433 3.7465 4.9218 4.9340
5.8080 5.8201 9.7135 9.7182 11.9423 12.0101 12.7182 12.7579
13.4510 13.4768
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899-0.1035 ( 1355 PWs) bands (ev):
-6.8979 -6.8979 -0.6602 -0.6550 -0.5465 -0.4536 -0.2829 -0.2496
0.0099 0.0360 0.0747 0.1286 2.9584 2.9586 5.1589 5.1666
5.6225 5.6321 9.4972 9.4998 12.4827 12.5185 12.9839 13.0124
13.4559 13.4595
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899 0.0504 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899 0.2044 ( 1343 PWs) bands (ev):
-6.7706 -6.7706 -0.6872 -0.6638 -0.5155 -0.4297 -0.2530 -0.2483
-0.0231 0.0665 0.1129 0.1302 3.2757 3.2816 4.5779 4.5799
4.7584 4.7630 10.2292 10.2376 10.6250 10.6290 14.1895 14.2026
14.5311 14.5316
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899 0.3583 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9774
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899-0.7193 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899-0.5653 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899-0.4114 ( 1346 PWs) bands (ev):
-6.3927 -6.3905 -0.5132 -0.4808 -0.4012 -0.2926 -0.2062 -0.1029
-0.0331 0.0746 0.1027 0.1541 1.7076 1.7479 3.2058 3.2143
5.1774 5.1917 10.8196 10.8382 12.5524 12.5743 13.2904 13.3303
13.7954 13.8145
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2899-0.2574 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.1553 ( 1354 PWs) bands (ev):
-6.5320 -6.5320 -0.5524 -0.5401 -0.4708 -0.3282 -0.2301 -0.1698
0.0052 0.0369 0.1117 0.1729 1.4154 1.4273 4.7679 4.7737
5.4230 5.4300 9.4111 9.4156 12.3987 12.3990 13.6346 13.6360
14.2323 14.2332
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.0013 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349 0.1526 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9774
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349 0.3065 ( 1348 PWs) bands (ev):
-6.3015 -6.3014 -0.6368 -0.6154 -0.3967 -0.3078 -0.1905 -0.1731
0.0026 0.1032 0.1960 0.2070 1.9740 1.9788 3.8723 3.8738
4.0815 4.0875 9.4920 9.4994 10.2406 10.2431 15.7083 15.7301
16.4580 16.4755
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.7710 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.6171 ( 1340 PWs) bands (ev):
-6.0904 -6.0878 -0.4844 -0.4148 -0.3659 -0.1822 -0.1322 -0.0617
-0.0293 0.1181 0.3684 0.4731 1.2035 1.2243 2.5525 2.5709
4.2578 4.2664 10.1368 10.1390 11.7911 11.8017 15.1870 15.2072
15.5331 15.5533
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.4631 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4349-0.3092 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5799 0.2070 ( 1360 PWs) bands (ev):
-6.3627 -6.3627 -0.5079 -0.5079 -0.2923 -0.2923 -0.0919 -0.0919
0.0951 0.0951 0.2764 0.2764 0.4975 0.4975 4.6172 4.6172
5.3489 5.3489 9.3328 9.3328 12.2665 12.2665 13.5770 13.5770
14.8474 14.8474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5799 0.3610 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5799 0.5149 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5799 0.6688 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5799-0.4087 ( 1352 PWs) bands (ev):
-6.0852 -6.0852 -0.5962 -0.5962 -0.2664 -0.2664 -0.1486 -0.1486
0.0951 0.0951 0.3083 0.3083 1.3264 1.3264 3.5975 3.5975
3.8192 3.8192 9.1804 9.1804 9.9707 9.9707 16.8496 16.8496
17.8950 17.8950
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734-0.0518 ( 1357 PWs) bands (ev):
-7.2178 -7.2177 -0.7108 -0.7061 -0.5736 -0.5264 -0.3165 -0.3040
0.0275 0.0553 0.0718 0.0921 4.6974 4.7001 5.5982 5.6031
5.8504 5.8571 8.9215 8.9255 12.0994 12.1835 12.5723 12.6487
12.7573 12.7674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734 0.1022 ( 1349 PWs) bands (ev):
-7.1824 -7.1824 -0.7139 -0.7013 -0.5684 -0.5208 -0.3120 -0.3046
0.0179 0.0638 0.0768 0.0922 4.7819 4.7851 5.3985 5.4003
5.5483 5.5484 9.2423 9.2460 11.5815 11.6173 12.9347 12.9566
13.0299 13.0321
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734 0.2561 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734 0.4101 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734-0.6675 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734-0.5136 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734-0.3596 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.0734-0.2057 ( 1361 PWs) bands (ev):
-7.0251 -7.0248 -0.6856 -0.6765 -0.5589 -0.4799 -0.2914 -0.2694
0.0054 0.0543 0.0673 0.1052 3.7433 3.7465 4.9218 4.9340
5.8080 5.8201 9.7135 9.7182 11.9423 12.0101 12.7182 12.7579
13.4510 13.4768
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715-0.1035 ( 1349 PWs) bands (ev):
-7.1824 -7.1824 -0.7139 -0.7013 -0.5684 -0.5208 -0.3120 -0.3046
0.0179 0.0638 0.0768 0.0922 4.7819 4.7851 5.3985 5.4003
5.5483 5.5484 9.2423 9.2460 11.5815 11.6173 12.9347 12.9566
13.0299 13.0321
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715 0.0504 ( 1360 PWs) bands (ev):
-7.2338 -7.2338 -0.7265 -0.7112 -0.5469 -0.5469 -0.3237 -0.3237
0.0494 0.0494 0.0747 0.0953 4.9309 4.9309 5.6855 5.6855
5.7073 5.7163 8.7986 8.7986 12.2082 12.2082 12.4914 12.4914
12.5730 12.5739
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715 0.2044 ( 1359 PWs) bands (ev):
-7.0544 -7.0540 -0.7085 -0.6896 -0.5506 -0.5015 -0.3063 -0.2963
0.0251 0.0516 0.0785 0.1229 4.0337 4.0337 5.0704 5.0724
5.5686 5.5798 9.6251 9.6301 11.9096 11.9609 12.8398 12.8661
12.9541 12.9727
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715 0.3583 ( 1352 PWs) bands (ev):
-6.7170 -6.7161 -0.6443 -0.6328 -0.5194 -0.4160 -0.2642 -0.2368
0.0003 0.0361 0.1087 0.1778 2.5421 2.5447 4.6495 4.6545
5.1277 5.1413 10.1467 10.1531 12.2998 12.3179 12.9810 12.9921
13.6411 13.6428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715-0.7193 ( 1349 PWs) bands (ev):
-6.3991 -6.3978 -0.5482 -0.5209 -0.4287 -0.2897 -0.1607 -0.1574
0.0085 0.0558 0.1709 0.2561 1.1707 1.1728 4.5738 4.5744
4.6778 4.6899 10.0531 10.0578 11.9823 11.9965 13.9127 13.9127
14.3558 14.3738
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715-0.5653 ( 1352 PWs) bands (ev):
-6.3277 -6.3263 -0.5252 -0.4951 -0.2977 -0.2891 -0.1447 -0.0730
0.0986 0.1170 0.2111 0.2265 0.7165 0.7561 4.4482 4.4525
4.7607 4.7680 9.9779 9.9849 11.7789 11.7933 14.0421 14.0438
14.8251 14.8452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715-0.4114 ( 1349 PWs) bands (ev):
-6.5628 -6.5620 -0.5748 -0.5716 -0.4631 -0.3512 -0.2442 -0.1642
0.0107 0.0325 0.1028 0.1345 1.8269 1.8365 4.5441 4.5456
5.1072 5.1209 10.0148 10.0232 11.7884 11.8033 13.7470 13.7716
14.2056 14.2096
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0715-0.2574 ( 1348 PWs) bands (ev):
-6.9196 -6.9194 -0.6745 -0.6660 -0.5418 -0.4541 -0.2773 -0.2512
-0.0040 0.0434 0.0892 0.1052 3.3344 3.3385 4.9181 4.9217
5.4384 5.4514 9.9520 9.9527 11.4399 11.4559 13.3601 13.3622
13.8593 13.8612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.1553 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.0013 ( 1359 PWs) bands (ev):
-7.0544 -7.0540 -0.7085 -0.6896 -0.5506 -0.5015 -0.3063 -0.2963
0.0251 0.0516 0.0785 0.1229 4.0337 4.0337 5.0704 5.0724
5.5686 5.5799 9.6251 9.6301 11.9096 11.9609 12.8398 12.8661
12.9541 12.9727
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.1526 ( 1346 PWs) bands (ev):
-6.9627 -6.9624 -0.7100 -0.6847 -0.5371 -0.4894 -0.2946 -0.2841
0.0108 0.0765 0.0908 0.1242 3.7572 3.7612 5.0778 5.0875
5.1150 5.1208 9.8418 9.8437 11.5218 11.5430 13.0913 13.1111
13.3445 13.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165 0.3065 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.7710 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.6171 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.4631 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.3092 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.2070 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.0531 ( 1352 PWs) bands (ev):
-6.7170 -6.7161 -0.6443 -0.6328 -0.5194 -0.4160 -0.2642 -0.2368
0.0003 0.0361 0.1087 0.1778 2.5421 2.5447 4.6495 4.6545
5.1277 5.1413 10.1467 10.1531 12.2998 12.3179 12.9810 12.9921
13.6411 13.6428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615 0.1008 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615 0.2548 ( 1344 PWs) bands (ev):
-6.5220 -6.5212 -0.6804 -0.6345 -0.4814 -0.3878 -0.2557 -0.1953
-0.0107 0.1052 0.1808 0.1870 2.6434 2.6453 4.0091 4.0212
4.3384 4.3420 9.9847 9.9935 11.0668 11.0726 13.7667 13.7787
14.8065 14.8093
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.8228 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4813
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.6688 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.5149 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3615-0.3610 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533 0.1553 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533 0.3092 ( 1349 PWs) bands (ev):
-6.3991 -6.3978 -0.5482 -0.5209 -0.4287 -0.2897 -0.1607 -0.1574
0.0085 0.0558 0.1709 0.2561 1.1707 1.1728 4.5738 4.5744
4.6778 4.6899 10.0531 10.0578 11.9823 11.9965 13.9127 13.9127
14.3558 14.3738
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533 0.4631 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533 0.6171 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4812
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533-0.4605 ( 1348 PWs) bands (ev):
-6.1564 -6.1551 -0.6332 -0.5567 -0.3811 -0.2703 -0.2225 -0.0990
0.0165 0.1344 0.2989 0.3352 1.6361 1.6496 3.4463 3.4545
3.7988 3.8050 9.4801 9.4834 10.6208 10.6237 15.6039 15.6074
16.5548 16.5568
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533-0.3065 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533-0.1526 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.6533 0.0013 ( 1348 PWs) bands (ev):
-6.2123 -6.2098 -0.4836 -0.4134 -0.3201 -0.1912 -0.1129 -0.0953
-0.0035 0.0799 0.2993 0.3929 0.8778 0.9058 3.1375 3.1541
4.7713 4.7877 10.7169 10.7211 12.1887 12.2049 13.6305 13.6622
14.7980 14.8494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084 0.1035 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084 0.2574 ( 1352 PWs) bands (ev):
-6.3277 -6.3263 -0.5252 -0.4951 -0.2977 -0.2891 -0.1447 -0.0730
0.0986 0.1170 0.2111 0.2265 0.7165 0.7561 4.4482 4.4525
4.7607 4.7680 9.9779 9.9849 11.7789 11.7933 14.0421 14.0438
14.8251 14.8451
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084 0.4114 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084 0.5653 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084-0.5122 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084-0.3583 ( 1341 PWs) bands (ev):
-6.1320 -6.1305 -0.6005 -0.5417 -0.2748 -0.2710 -0.2148 -0.0627
0.0593 0.1150 0.2632 0.2916 1.3542 1.3676 3.6729 3.6850
3.7348 3.7371 9.4685 9.4691 10.5836 10.5871 15.7709 15.7793
16.9608 16.9634
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084-0.2044 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2879 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.5084-0.0504 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634 0.0518 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634 0.2057 ( 1349 PWs) bands (ev):
-6.5628 -6.5620 -0.5748 -0.5716 -0.4631 -0.3512 -0.2442 -0.1642
0.0107 0.0325 0.1028 0.1345 1.8269 1.8365 4.5441 4.5456
5.1072 5.1209 10.0148 10.0232 11.7884 11.8033 13.7470 13.7716
14.2056 14.2096
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634 0.3596 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634 0.5136 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634-0.5640 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634-0.4101 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2879 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634-0.2561 ( 1343 PWs) bands (ev):
-6.4708 -6.4698 -0.6125 -0.6065 -0.4277 -0.3413 -0.2228 -0.1624
0.0018 0.0479 0.1408 0.1431 2.1265 2.1278 4.1701 4.1706
4.4820 4.4996 10.0288 10.0339 10.8854 10.8928 14.1525 14.1751
15.3855 15.3902
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.3634-0.1022 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184 0.0000 ( 1361 PWs) bands (ev):
-7.0251 -7.0248 -0.6856 -0.6765 -0.5589 -0.4799 -0.2914 -0.2694
0.0054 0.0543 0.0673 0.1052 3.7433 3.7465 4.9218 4.9340
5.8080 5.8201 9.7135 9.7182 11.9423 12.0101 12.7182 12.7579
13.4510 13.4768
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184 0.1539 ( 1348 PWs) bands (ev):
-6.9196 -6.9194 -0.6745 -0.6660 -0.5418 -0.4541 -0.2773 -0.2512
-0.0040 0.0434 0.0892 0.1052 3.3344 3.3385 4.9181 4.9217
5.4384 5.4514 9.9520 9.9527 11.4399 11.4559 13.3601 13.3622
13.8593 13.8613
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184 0.3079 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184 0.4618 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184-0.6157 ( 1348 PWs) bands (ev):
-6.2123 -6.2098 -0.4836 -0.4134 -0.3201 -0.1912 -0.1129 -0.0953
-0.0035 0.0799 0.2993 0.3929 0.8778 0.9058 3.1375 3.1541
4.7713 4.7877 10.7169 10.7211 12.1887 12.2049 13.6305 13.6622
14.7980 14.8494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184-0.4618 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184-0.3079 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250-0.2184-0.1539 ( 1348 PWs) bands (ev):
-6.9196 -6.9194 -0.6745 -0.6660 -0.5418 -0.4541 -0.2773 -0.2512
-0.0040 0.0434 0.0892 0.1052 3.3344 3.3385 4.9181 4.9217
5.4384 5.4514 9.9520 9.9527 11.4399 11.4559 13.3601 13.3622
13.8593 13.8612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469-0.1035 ( 1355 PWs) bands (ev):
-6.8979 -6.8979 -0.6602 -0.6550 -0.5465 -0.4536 -0.2829 -0.2496
0.0099 0.0360 0.0747 0.1286 2.9584 2.9586 5.1589 5.1666
5.6225 5.6321 9.4972 9.4998 12.4827 12.5185 12.9839 13.0124
13.4559 13.4595
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469 0.0504 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469 0.2044 ( 1343 PWs) bands (ev):
-6.7706 -6.7706 -0.6872 -0.6638 -0.5155 -0.4297 -0.2530 -0.2483
-0.0231 0.0665 0.1129 0.1302 3.2757 3.2816 4.5779 4.5799
4.7584 4.7630 10.2292 10.2376 10.6250 10.6290 14.1895 14.2026
14.5311 14.5316
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469 0.3583 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9773
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469-0.7193 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469-0.5653 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469-0.4114 ( 1346 PWs) bands (ev):
-6.3927 -6.3905 -0.5132 -0.4808 -0.4012 -0.2926 -0.2062 -0.1029
-0.0331 0.0746 0.1027 0.1541 1.7076 1.7479 3.2058 3.2143
5.1774 5.1917 10.8196 10.8382 12.5524 12.5743 13.2904 13.3303
13.7954 13.8145
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.1469-0.2574 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5979
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.1553 ( 1349 PWs) bands (ev):
-6.9324 -6.9320 -0.6862 -0.6680 -0.5461 -0.4657 -0.2849 -0.2642
-0.0055 0.0633 0.0729 0.1275 3.4919 3.4961 4.9556 4.9721
5.2764 5.2867 10.0392 10.0451 11.4157 11.4522 13.1908 13.2346
13.7027 13.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.0013 ( 1359 PWs) bands (ev):
-7.0544 -7.0540 -0.7085 -0.6896 -0.5506 -0.5015 -0.3063 -0.2963
0.0251 0.0516 0.0785 0.1229 4.0337 4.0337 5.0704 5.0724
5.5686 5.5799 9.6251 9.6301 11.9096 11.9609 12.8398 12.8661
12.9541 12.9727
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019 0.1526 ( 1346 PWs) bands (ev):
-6.9627 -6.9624 -0.7100 -0.6847 -0.5371 -0.4894 -0.2946 -0.2841
0.0108 0.0765 0.0908 0.1242 3.7572 3.7612 5.0778 5.0875
5.1150 5.1208 9.8418 9.8437 11.5218 11.5430 13.0913 13.1111
13.3445 13.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019 0.3065 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.7710 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.6171 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.4631 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.0019-0.3092 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.2070 ( 1343 PWs) bands (ev):
-6.7706 -6.7706 -0.6872 -0.6638 -0.5155 -0.4297 -0.2530 -0.2483
-0.0231 0.0665 0.1129 0.1302 3.2757 3.2816 4.5779 4.5799
4.7584 4.7630 10.2292 10.2376 10.6250 10.6290 14.1895 14.2026
14.5311 14.5316
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.0531 ( 1346 PWs) bands (ev):
-6.9627 -6.9624 -0.7100 -0.6847 -0.5371 -0.4894 -0.2946 -0.2841
0.0108 0.0765 0.0908 0.1242 3.7572 3.7612 5.0778 5.0875
5.1150 5.1208 9.8418 9.8437 11.5218 11.5430 13.0913 13.1111
13.3445 13.3459
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.1008 ( 1345 PWs) bands (ev):
-6.9594 -6.9594 -0.7181 -0.6961 -0.5064 -0.5064 -0.2875 -0.2875
0.0598 0.0598 0.0899 0.1196 3.3034 3.3034 5.4504 5.4504
5.4696 5.4824 9.2067 9.2067 12.6551 12.6551 12.7484 12.7494
12.8134 12.8134
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.2548 ( 1352 PWs) bands (ev):
-6.7640 -6.7631 -0.6955 -0.6745 -0.5042 -0.4578 -0.2521 -0.2434
0.0325 0.0681 0.1146 0.1691 2.8101 2.8102 4.4959 4.4960
5.3367 5.3493 9.9330 9.9380 12.4464 12.4630 12.9137 12.9224
13.0325 13.0346
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.8228 ( 1346 PWs) bands (ev):
-6.4654 -6.4636 -0.6210 -0.6201 -0.4632 -0.3629 -0.1998 -0.1809
0.0110 0.0624 0.1786 0.2587 2.1626 2.1748 3.4710 3.4756
4.8492 4.8640 10.6191 10.6379 12.3831 12.4192 12.9827 13.0414
14.0691 14.0702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.6688 ( 1347 PWs) bands (ev):
-6.2336 -6.2313 -0.5672 -0.5089 -0.3779 -0.2662 -0.1680 -0.0812
0.0564 0.1008 0.2894 0.3817 1.1712 1.1942 3.4434 3.4460
4.3402 4.3526 10.3121 10.3253 12.1246 12.1471 14.4453 14.4793
14.8799 14.8805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.5149 ( 1346 PWs) bands (ev):
-6.2353 -6.2333 -0.5622 -0.4958 -0.2879 -0.2854 -0.2105 -0.0482
0.0852 0.1127 0.2029 0.2432 1.1485 1.1775 3.9064 3.9194
4.0755 4.0811 10.0420 10.0493 11.6587 11.6782 14.3089 14.3427
15.2914 15.2945
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.3610 ( 1343 PWs) bands (ev):
-6.4708 -6.4698 -0.6125 -0.6065 -0.4277 -0.3413 -0.2228 -0.1624
0.0018 0.0479 0.1408 0.1431 2.1265 2.1278 4.1701 4.1706
4.4820 4.4996 10.0288 10.0339 10.8854 10.8928 14.1524 14.1751
15.3855 15.3902
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881-0.2588 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9774
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881-0.1048 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881 0.0491 ( 1352 PWs) bands (ev):
-6.7640 -6.7631 -0.6955 -0.6745 -0.5042 -0.4578 -0.2521 -0.2434
0.0325 0.0681 0.1146 0.1691 2.8101 2.8102 4.4959 4.4960
5.3367 5.3493 9.9330 9.9380 12.4464 12.4630 12.9137 12.9224
13.0325 13.0346
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881 0.2030 ( 1352 PWs) bands (ev):
-6.6614 -6.6606 -0.6966 -0.6705 -0.4886 -0.4493 -0.2410 -0.1896
0.0313 0.0993 0.1649 0.1680 2.3816 2.3843 4.7107 4.7261
4.9151 4.9159 9.8014 9.8048 12.1452 12.1658 13.2085 13.2416
13.3259 13.3317
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881-0.8745 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0990 2.1064 3.6253 3.6343
4.5584 4.5825 10.6271 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881-0.7206 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2881-0.5667 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4789 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.2881-0.4127 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2879 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268 0.1035 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268 0.2574 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268 0.4114 ( 1346 PWs) bands (ev):
-6.4654 -6.4636 -0.6210 -0.6201 -0.4632 -0.3629 -0.1998 -0.1809
0.0110 0.0624 0.1786 0.2587 2.1626 2.1748 3.4710 3.4756
4.8492 4.8640 10.6191 10.6379 12.3831 12.4192 12.9827 13.0414
14.0691 14.0702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268 0.5653 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0990 2.1064 3.6253 3.6343
4.5584 4.5825 10.6272 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268-0.5122 ( 1350 PWs) bands (ev):
-6.3150 -6.3132 -0.6557 -0.6022 -0.4359 -0.3513 -0.2280 -0.1182
0.0317 0.1165 0.2976 0.3549 1.8820 1.8889 3.3598 3.3736
4.3140 4.3222 9.9774 9.9796 11.9630 11.9878 13.7485 13.7927
14.5886 14.5926
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268-0.3583 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268-0.2044 ( 1356 PWs) bands (ev):
-6.0803 -6.0773 -0.5008 -0.4429 -0.3495 -0.2548 -0.1194 -0.0838
0.0178 0.1001 0.4086 0.5029 1.3451 1.3637 2.9077 2.9363
3.4013 3.4147 11.4474 11.4519 11.9102 11.9444 13.6793 13.7506
14.2509 14.2851
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.7268-0.0504 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818 0.0518 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818 0.2057 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818 0.3596 ( 1347 PWs) bands (ev):
-6.2336 -6.2313 -0.5672 -0.5089 -0.3779 -0.2662 -0.1680 -0.0812
0.0564 0.1008 0.2894 0.3817 1.1712 1.1942 3.4434 3.4460
4.3402 4.3526 10.3121 10.3253 12.1246 12.1471 14.4453 14.4793
14.8799 14.8805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818 0.5136 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818-0.5640 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818-0.4101 ( 1347 PWs) bands (ev):
-6.1296 -6.1272 -0.6027 -0.5097 -0.3606 -0.2560 -0.2132 -0.0541
0.0449 0.1303 0.3755 0.4477 1.3870 1.4179 2.9669 2.9732
3.9836 3.9943 9.7800 9.7863 11.8271 11.8418 15.1883 15.2078
15.9284 15.9288
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818-0.2561 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4789 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.5818-0.1022 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368 0.0000 ( 1346 PWs) bands (ev):
-6.3927 -6.3905 -0.5132 -0.4808 -0.4012 -0.2926 -0.2062 -0.1029
-0.0331 0.0746 0.1027 0.1541 1.7076 1.7479 3.2058 3.2143
5.1774 5.1917 10.8196 10.8382 12.5524 12.5743 13.2904 13.3303
13.7954 13.8145
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368 0.1539 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368 0.3079 ( 1346 PWs) bands (ev):
-6.2353 -6.2333 -0.5622 -0.4958 -0.2879 -0.2854 -0.2105 -0.0482
0.0852 0.1127 0.2029 0.2432 1.1485 1.1775 3.9064 3.9194
4.0755 4.0811 10.0420 10.0493 11.6587 11.6782 14.3089 14.3427
15.2914 15.2945
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368 0.4618 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4789 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368-0.6157 ( 1356 PWs) bands (ev):
-6.0803 -6.0773 -0.5008 -0.4429 -0.3495 -0.2548 -0.1194 -0.0838
0.0178 0.1001 0.4086 0.5029 1.3451 1.3637 2.9077 2.9363
3.4013 3.4147 11.4474 11.4519 11.9102 11.9444 13.6793 13.7506
14.2509 14.2851
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368-0.4618 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4790 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368-0.3079 ( 1346 PWs) bands (ev):
-6.2353 -6.2333 -0.5622 -0.4958 -0.2879 -0.2854 -0.2105 -0.0482
0.0852 0.1127 0.2029 0.2432 1.1485 1.1775 3.9064 3.9194
4.0755 4.0811 10.0420 10.0493 11.6587 11.6782 14.3089 14.3427
15.2914 15.2945
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.4368-0.1539 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918-0.0518 ( 1350 PWs) bands (ev):
-6.6841 -6.6831 -0.6137 -0.5810 -0.5135 -0.3927 -0.2530 -0.2014
-0.0131 0.0495 0.0774 0.1366 2.3412 2.3524 4.2827 4.2941
5.5459 5.5596 10.1496 10.1595 12.4083 12.4615 13.0804 13.1159
13.5733 13.5978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918 0.1022 ( 1346 PWs) bands (ev):
-6.6482 -6.6471 -0.6259 -0.6016 -0.4942 -0.3868 -0.2433 -0.1985
-0.0230 0.0564 0.0896 0.1386 2.5459 2.5576 4.0538 4.0669
5.1898 5.2061 10.6725 10.6850 11.2219 11.2489 13.3552 13.3635
14.2721 14.2857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918 0.2561 ( 1343 PWs) bands (ev):
-6.4708 -6.4698 -0.6125 -0.6065 -0.4277 -0.3413 -0.2228 -0.1624
0.0018 0.0479 0.1408 0.1431 2.1265 2.1278 4.1701 4.1706
4.4820 4.4996 10.0288 10.0339 10.8854 10.8928 14.1525 14.1751
15.3855 15.3902
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918 0.4101 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2879 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918-0.6675 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918-0.5136 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918-0.3596 ( 1347 PWs) bands (ev):
-6.3464 -6.3445 -0.5296 -0.4981 -0.3658 -0.2783 -0.2116 -0.0876
0.0138 0.0868 0.1280 0.1580 1.4431 1.4736 3.6147 3.6241
4.7659 4.7820 10.7997 10.8143 11.5655 11.5862 13.4532 13.4906
14.9370 14.9634
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500-0.2918-0.2057 ( 1349 PWs) bands (ev):
-6.5628 -6.5620 -0.5748 -0.5716 -0.4631 -0.3512 -0.2442 -0.1642
0.0107 0.0325 0.1028 0.1345 1.8269 1.8365 4.5441 4.5456
5.1072 5.1209 10.0148 10.0232 11.7884 11.8033 13.7470 13.7716
14.2056 14.2096
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.1553 ( 1354 PWs) bands (ev):
-6.5320 -6.5320 -0.5524 -0.5401 -0.4708 -0.3282 -0.2301 -0.1698
0.0052 0.0369 0.1117 0.1729 1.4154 1.4273 4.7679 4.7737
5.4230 5.4300 9.4111 9.4156 12.3987 12.3990 13.6346 13.6360
14.2323 14.2332
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.0013 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203 0.1526 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9774
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203 0.3065 ( 1348 PWs) bands (ev):
-6.3015 -6.3014 -0.6368 -0.6154 -0.3967 -0.3078 -0.1905 -0.1731
0.0026 0.1032 0.1960 0.2070 1.9740 1.9788 3.8723 3.8738
4.0815 4.0875 9.4920 9.4994 10.2406 10.2431 15.7083 15.7301
16.4580 16.4755
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.7710 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.6171 ( 1340 PWs) bands (ev):
-6.0904 -6.0878 -0.4844 -0.4148 -0.3659 -0.1822 -0.1322 -0.0617
-0.0293 0.1181 0.3684 0.4731 1.2035 1.2243 2.5525 2.5709
4.2578 4.2664 10.1368 10.1390 11.7911 11.8017 15.1870 15.2072
15.5331 15.5533
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.4631 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.2203-0.3092 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.2070 ( 1347 PWs) bands (ev):
-6.5778 -6.5768 -0.5964 -0.5673 -0.5009 -0.3656 -0.2446 -0.1930
-0.0262 0.0641 0.1082 0.1785 1.9793 1.9880 4.4501 4.4702
5.0643 5.0745 10.1062 10.1120 12.2105 12.2292 13.2456 13.2929
13.8191 13.8557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.0531 ( 1352 PWs) bands (ev):
-6.7170 -6.7161 -0.6443 -0.6328 -0.5194 -0.4160 -0.2642 -0.2368
0.0003 0.0361 0.1087 0.1778 2.5421 2.5447 4.6495 4.6545
5.1277 5.1413 10.1467 10.1531 12.2998 12.3179 12.9810 12.9921
13.6411 13.6428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753 0.1008 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753 0.2548 ( 1344 PWs) bands (ev):
-6.5220 -6.5212 -0.6804 -0.6345 -0.4814 -0.3878 -0.2557 -0.1953
-0.0107 0.1052 0.1808 0.1870 2.6434 2.6453 4.0091 4.0212
4.3384 4.3420 9.9847 9.9935 11.0668 11.0726 13.7667 13.7787
14.8065 14.8093
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.8228 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4813
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.6688 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.5149 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.0753-0.3610 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696-0.2588 ( 1342 PWs) bands (ev):
-6.4863 -6.4852 -0.6311 -0.6047 -0.4659 -0.3569 -0.2258 -0.1839
-0.0348 0.0982 0.1288 0.1839 2.3464 2.3549 3.9406 3.9641
4.4994 4.5089 10.3386 10.3543 10.7482 10.7539 13.9413 13.9773
15.0156 15.0399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696-0.1048 ( 1348 PWs) bands (ev):
-6.6956 -6.6947 -0.6754 -0.6467 -0.5112 -0.4252 -0.2701 -0.2270
-0.0125 0.0794 0.1165 0.1772 2.9335 2.9388 4.2441 4.2522
4.8300 4.8510 10.6450 10.6564 11.3225 11.3531 12.7895 12.8284
14.3008 14.3362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696 0.0491 ( 1352 PWs) bands (ev):
-6.7640 -6.7631 -0.6955 -0.6745 -0.5042 -0.4578 -0.2521 -0.2434
0.0325 0.0681 0.1146 0.1691 2.8101 2.8102 4.4959 4.4960
5.3367 5.3493 9.9330 9.9380 12.4464 12.4630 12.9137 12.9224
13.0325 13.0346
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696 0.2030 ( 1352 PWs) bands (ev):
-6.6614 -6.6606 -0.6966 -0.6705 -0.4886 -0.4493 -0.2410 -0.1896
0.0313 0.0993 0.1649 0.1680 2.3816 2.3843 4.7107 4.7261
4.9151 4.9159 9.8014 9.8048 12.1452 12.1658 13.2085 13.2416
13.3259 13.3317
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696-0.8745 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0991 2.1064 3.6253 3.6343
4.5584 4.5825 10.6272 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696-0.7206 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0696-0.5667 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4790 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750 0.0696-0.4127 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2879 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.3105 ( 1348 PWs) bands (ev):
-6.3015 -6.3014 -0.6368 -0.6154 -0.3967 -0.3078 -0.1905 -0.1731
0.0026 0.1032 0.1960 0.2070 1.9740 1.9788 3.8723 3.8738
4.0815 4.0875 9.4920 9.4994 10.2406 10.2431 15.7083 15.7301
16.4580 16.4755
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.1566 ( 1344 PWs) bands (ev):
-6.5220 -6.5212 -0.6804 -0.6345 -0.4814 -0.3878 -0.2557 -0.1953
-0.0107 0.1052 0.1808 0.1870 2.6434 2.6453 4.0091 4.0212
4.3384 4.3420 9.9847 9.9935 11.0668 11.0726 13.7667 13.7787
14.8065 14.8093
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.0027 ( 1352 PWs) bands (ev):
-6.6614 -6.6606 -0.6966 -0.6705 -0.4886 -0.4493 -0.2410 -0.1896
0.0313 0.0993 0.1649 0.1680 2.3816 2.3843 4.7107 4.7261
4.9151 4.9159 9.8014 9.8048 12.1452 12.1658 13.2085 13.2416
13.3259 13.3317
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146 0.1513 ( 1365 PWs) bands (ev):
-6.6527 -6.6527 -0.7070 -0.6914 -0.4708 -0.4708 -0.1649 -0.1649
0.1192 0.1345 0.1345 0.1405 1.8761 1.8761 5.2393 5.2393
5.2592 5.2683 9.0568 9.0568 12.5820 12.5820 12.6525 12.6525
13.9956 13.9956
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.9263 ( 1357 PWs) bands (ev):
-6.5051 -6.5039 -0.6805 -0.6723 -0.4647 -0.4306 -0.1589 -0.1110
0.0772 0.1087 0.2204 0.2930 1.6421 1.6450 4.3229 4.3282
5.0625 5.0729 9.7829 9.7854 12.1983 12.2184 13.0111 13.0118
14.1035 14.1344
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.7723 ( 1348 PWs) bands (ev):
-6.2906 -6.2884 -0.6320 -0.6034 -0.4233 -0.3438 -0.1801 -0.0938
0.0444 0.1032 0.3280 0.4114 1.6987 1.7137 3.0715 3.0751
4.5164 4.5292 10.2404 10.2515 12.3311 12.3646 14.0196 14.0775
14.3094 14.3151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.6184 ( 1347 PWs) bands (ev):
-6.1296 -6.1272 -0.6027 -0.5097 -0.3606 -0.2560 -0.2132 -0.0541
0.0449 0.1303 0.3755 0.4477 1.3870 1.4179 2.9669 2.9732
3.9836 3.9943 9.7800 9.7863 11.8271 11.8418 15.1883 15.2078
15.9284 15.9288
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2146-0.4645 ( 1341 PWs) bands (ev):
-6.1320 -6.1305 -0.6005 -0.5417 -0.2748 -0.2710 -0.2148 -0.0627
0.0593 0.1150 0.2632 0.2916 1.3542 1.3676 3.6729 3.6850
3.7348 3.7371 9.4685 9.4691 10.5836 10.5871 15.7709 15.7793
16.9608 16.9634
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002 0.0518 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002 0.2057 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4812
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002 0.3596 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0990 2.1064 3.6253 3.6343
4.5584 4.5825 10.6271 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002 0.5136 ( 1357 PWs) bands (ev):
-6.5051 -6.5039 -0.6805 -0.6723 -0.4647 -0.4306 -0.1589 -0.1110
0.0772 0.1087 0.2204 0.2930 1.6421 1.6450 4.3229 4.3282
5.0625 5.0729 9.7829 9.7854 12.1983 12.2184 13.0111 13.0118
14.1035 14.1344
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002-0.5640 ( 1353 PWs) bands (ev):
-6.4585 -6.4573 -0.6819 -0.6702 -0.4588 -0.4285 -0.1502 -0.0825
0.0885 0.1178 0.2946 0.3629 1.3950 1.4023 4.4204 4.4319
4.8951 4.9009 9.7116 9.7118 12.0774 12.0999 13.1048 13.1058
14.2956 14.3315
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002-0.4101 ( 1356 PWs) bands (ev):
-6.3228 -6.3208 -0.6370 -0.6324 -0.4343 -0.3710 -0.1793 -0.0874
0.0523 0.1061 0.3483 0.4283 1.5709 1.5787 3.4813 3.4907
4.4229 4.4478 10.5906 10.5940 11.7029 11.7355 13.5808 13.6123
14.5922 14.6504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002-0.2561 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.8002-0.1022 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552 0.0000 ( 1340 PWs) bands (ev):
-6.0904 -6.0878 -0.4844 -0.4148 -0.3659 -0.1822 -0.1322 -0.0617
-0.0293 0.1181 0.3684 0.4731 1.2035 1.2243 2.5525 2.5709
4.2578 4.2664 10.1368 10.1390 11.7911 11.8017 15.1869 15.2072
15.5331 15.5533
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552 0.1539 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552 0.3079 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552 0.4618 ( 1348 PWs) bands (ev):
-6.2906 -6.2884 -0.6320 -0.6034 -0.4233 -0.3438 -0.1801 -0.0938
0.0444 0.1032 0.3280 0.4114 1.6987 1.7137 3.0715 3.0751
4.5164 4.5292 10.2404 10.2515 12.3311 12.3646 14.0196 14.0775
14.3094 14.3151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552-0.6157 ( 1356 PWs) bands (ev):
-6.3228 -6.3208 -0.6370 -0.6324 -0.4343 -0.3710 -0.1793 -0.0874
0.0523 0.1061 0.3483 0.4283 1.5709 1.5787 3.4813 3.4907
4.4229 4.4478 10.5906 10.5940 11.7029 11.7355 13.5808 13.6123
14.5922 14.6504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552-0.4618 ( 1348 PWs) bands (ev):
-6.2906 -6.2884 -0.6320 -0.6034 -0.4233 -0.3438 -0.1801 -0.0938
0.0444 0.1032 0.3280 0.4114 1.6987 1.7137 3.0715 3.0751
4.5164 4.5292 10.2404 10.2515 12.3311 12.3646 14.0196 14.0775
14.3094 14.3151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552-0.3079 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.6552-0.1539 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103-0.0518 ( 1343 PWs) bands (ev):
-6.1962 -6.1935 -0.4700 -0.4386 -0.3110 -0.1776 -0.1395 -0.0986
0.0397 0.0871 0.2678 0.3482 1.0218 1.0676 2.9000 2.9115
4.7445 4.7558 10.5771 10.5869 12.3976 12.4218 14.1946 14.2022
14.5051 14.5404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103 0.1022 ( 1346 PWs) bands (ev):
-6.1548 -6.1520 -0.4702 -0.4291 -0.3139 -0.2014 -0.1258 -0.0960
0.0450 0.0745 0.2761 0.3566 1.2207 1.2710 2.6948 2.7109
4.3593 4.3762 11.1017 11.1172 12.1524 12.1740 13.4101 13.4417
15.2862 15.3238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103 0.2561 ( 1343 PWs) bands (ev):
-6.1253 -6.1227 -0.5412 -0.4620 -0.3234 -0.2537 -0.1670 -0.0565
0.0614 0.1134 0.3447 0.4206 1.1724 1.2040 3.2298 3.2457
3.7308 3.7518 10.5792 10.5921 11.7500 11.7693 14.0786 14.1218
15.4789 15.5148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103 0.4101 ( 1347 PWs) bands (ev):
-6.1296 -6.1272 -0.6027 -0.5097 -0.3606 -0.2560 -0.2132 -0.0541
0.0449 0.1303 0.3755 0.4477 1.3870 1.4179 2.9669 2.9732
3.9836 3.9943 9.7800 9.7863 11.8271 11.8418 15.1883 15.2078
15.9284 15.9288
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103-0.6675 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7324
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103-0.5136 ( 1349 PWs) bands (ev):
-6.2104 -6.2079 -0.5684 -0.5447 -0.4015 -0.2896 -0.1901 -0.0849
0.0198 0.1022 0.3222 0.3990 1.6338 1.6604 3.0282 3.0379
3.9743 3.9993 10.9533 10.9665 12.1194 12.1471 13.1034 13.1540
15.6110 15.6416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103-0.3596 ( 1347 PWs) bands (ev):
-6.2336 -6.2313 -0.5672 -0.5089 -0.3779 -0.2662 -0.1680 -0.0812
0.0564 0.1008 0.2894 0.3817 1.1712 1.1942 3.4434 3.4460
4.3402 4.3526 10.3121 10.3253 12.1246 12.1471 14.4453 14.4793
14.8799 14.8805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.5103-0.2057 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653-0.1035 ( 1352 PWs) bands (ev):
-6.3780 -6.3765 -0.5201 -0.4790 -0.3735 -0.2533 -0.1774 -0.1103
0.0025 0.0861 0.1448 0.1780 1.0556 1.0874 4.0093 4.0224
5.2315 5.2422 10.0519 10.0604 12.3183 12.3453 13.3882 13.4067
14.4883 14.5068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653 0.0504 ( 1348 PWs) bands (ev):
-6.3474 -6.3453 -0.5171 -0.4680 -0.4143 -0.2724 -0.1957 -0.1208
-0.0414 0.0878 0.1543 0.1871 1.5527 1.5872 3.3449 3.3623
4.9078 4.9249 10.7627 10.7708 12.0676 12.0758 13.2084 13.2435
14.3647 14.4101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653 0.2044 ( 1344 PWs) bands (ev):
-6.2455 -6.2437 -0.5584 -0.5226 -0.3617 -0.2713 -0.1949 -0.0959
0.0000 0.1049 0.1936 0.2093 1.6146 1.6384 3.3921 3.4113
4.2251 4.2438 10.3569 10.3743 10.8634 10.8767 14.1387 14.1748
16.2880 16.3194
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653 0.3583 ( 1341 PWs) bands (ev):
-6.1320 -6.1305 -0.6005 -0.5417 -0.2748 -0.2710 -0.2148 -0.0627
0.0593 0.1150 0.2632 0.2916 1.3542 1.3676 3.6729 3.6850
3.7348 3.7371 9.4685 9.4691 10.5836 10.5871 15.7709 15.7793
16.9608 16.9634
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653-0.7193 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653-0.5653 ( 1349 PWs) bands (ev):
-6.1264 -6.1238 -0.5009 -0.4486 -0.3849 -0.2485 -0.1461 -0.0629
-0.0206 0.1152 0.3559 0.4319 1.3163 1.3341 2.9316 2.9547
3.8768 3.8897 10.8381 10.8396 11.7970 11.8162 13.6398 13.7020
15.3991 15.4369
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653-0.4114 ( 1347 PWs) bands (ev):
-6.2270 -6.2247 -0.5112 -0.4767 -0.3347 -0.2374 -0.1581 -0.0751
0.0613 0.1076 0.3129 0.3902 0.8612 0.8862 3.6389 3.6513
4.3744 4.3872 10.8463 10.8604 11.5665 11.5872 13.9654 13.9954
15.0494 15.0825
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3750-0.3653-0.2574 ( 1352 PWs) bands (ev):
-6.3277 -6.3263 -0.5252 -0.4951 -0.2977 -0.2891 -0.1447 -0.0730
0.0986 0.1170 0.2111 0.2265 0.7165 0.7561 4.4482 4.4525
4.7607 4.7680 9.9779 9.9849 11.7789 11.7933 14.0422 14.0438
14.8251 14.8452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2937 0.2070 ( 1360 PWs) bands (ev):
-6.3627 -6.3627 -0.5079 -0.5079 -0.2923 -0.2923 -0.0919 -0.0919
0.0951 0.0951 0.2764 0.2764 0.4975 0.4975 4.6172 4.6172
5.3489 5.3489 9.3328 9.3328 12.2665 12.2665 13.5770 13.5770
14.8474 14.8474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2937 0.3610 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2937 0.5149 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2937 0.6688 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2937-0.4087 ( 1352 PWs) bands (ev):
-6.0852 -6.0852 -0.5962 -0.5962 -0.2664 -0.2664 -0.1486 -0.1486
0.0951 0.0951 0.3083 0.3083 1.3264 1.3264 3.5975 3.5975
3.8192 3.8192 9.1804 9.1804 9.9707 9.9707 16.8496 16.8496
17.8950 17.8950
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387 0.1553 ( 1346 PWs) bands (ev):
-6.3286 -6.3271 -0.5151 -0.4729 -0.3596 -0.2387 -0.1484 -0.0977
0.0055 0.0949 0.2229 0.2955 0.7988 0.8191 4.0862 4.1039
5.0409 5.0486 10.0057 10.0107 12.2508 12.2738 13.4382 13.4478
14.6439 14.6649
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387 0.3092 ( 1349 PWs) bands (ev):
-6.3991 -6.3978 -0.5482 -0.5209 -0.4287 -0.2897 -0.1607 -0.1574
0.0085 0.0558 0.1709 0.2561 1.1707 1.1728 4.5738 4.5744
4.6778 4.6899 10.0531 10.0578 11.9823 11.9965 13.9127 13.9127
14.3558 14.3738
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387 0.4631 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387 0.6171 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4812
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387-0.4605 ( 1348 PWs) bands (ev):
-6.1564 -6.1551 -0.6332 -0.5567 -0.3811 -0.2703 -0.2225 -0.0990
0.0165 0.1344 0.2989 0.3352 1.6361 1.6496 3.4463 3.4545
3.7988 3.8050 9.4801 9.4834 10.6208 10.6237 15.6039 15.6074
16.5548 16.5568
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387-0.3065 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387-0.1526 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4387 0.0013 ( 1348 PWs) bands (ev):
-6.2123 -6.2098 -0.4836 -0.4134 -0.3201 -0.1912 -0.1129 -0.0953
-0.0035 0.0799 0.2993 0.3929 0.8778 0.9058 3.1375 3.1541
4.7713 4.7877 10.7169 10.7211 12.1887 12.2049 13.6305 13.6622
14.7980 14.8494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837 0.1035 ( 1344 PWs) bands (ev):
-6.2373 -6.2351 -0.5117 -0.4555 -0.4217 -0.2372 -0.1792 -0.1085
-0.0403 0.1094 0.2534 0.2906 1.3571 1.3770 3.2471 3.2709
4.4812 4.4894 10.3476 10.3488 11.8446 11.8595 13.9460 13.9977
14.6891 14.7067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837 0.2574 ( 1350 PWs) bands (ev):
-6.3840 -6.3822 -0.5728 -0.5520 -0.4585 -0.3113 -0.2282 -0.1337
-0.0306 0.0869 0.1872 0.2584 1.7372 1.7452 3.8636 3.8760
4.3881 4.4063 10.9147 10.9278 11.7272 11.7422 12.8926 12.9433
14.9436 14.9741
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837 0.4114 ( 1346 PWs) bands (ev):
-6.4654 -6.4636 -0.6210 -0.6201 -0.4632 -0.3629 -0.1998 -0.1809
0.0110 0.0624 0.1786 0.2587 2.1626 2.1748 3.4710 3.4756
4.8492 4.8640 10.6191 10.6379 12.3831 12.4192 12.9827 13.0414
14.0691 14.0702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837 0.5653 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0990 2.1064 3.6253 3.6343
4.5584 4.5825 10.6272 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837-0.5122 ( 1350 PWs) bands (ev):
-6.3150 -6.3132 -0.6557 -0.6022 -0.4359 -0.3513 -0.2280 -0.1182
0.0317 0.1165 0.2976 0.3549 1.8820 1.8889 3.3598 3.3736
4.3140 4.3222 9.9774 9.9796 11.9630 11.9878 13.7485 13.7927
14.5886 14.5926
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837-0.3583 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837-0.2044 ( 1356 PWs) bands (ev):
-6.0803 -6.0773 -0.5008 -0.4429 -0.3495 -0.2548 -0.1194 -0.0838
0.0178 0.1001 0.4086 0.5029 1.3451 1.3637 2.9077 2.9363
3.4013 3.4147 11.4474 11.4519 11.9102 11.9444 13.6793 13.7506
14.2509 14.2851
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5837-0.0504 ( 1347 PWs) bands (ev):
-6.1100 -6.1073 -0.4862 -0.3840 -0.3681 -0.2072 -0.1095 -0.0606
-0.0341 0.0988 0.3371 0.4329 1.2224 1.2528 2.6746 2.6969
4.1231 4.1397 10.7731 10.7750 11.8348 11.8513 13.9498 13.9920
15.3572 15.3990
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287 0.0518 ( 1346 PWs) bands (ev):
-6.1331 -6.1316 -0.5660 -0.5431 -0.3574 -0.2418 -0.1593 -0.1173
0.0083 0.1274 0.2827 0.3084 1.4711 1.4804 3.2412 3.2642
4.0060 4.0113 9.7376 9.7503 10.4356 10.4422 15.6421 15.6578
16.5074 16.5229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287 0.2057 ( 1343 PWs) bands (ev):
-6.2847 -6.2831 -0.6183 -0.5586 -0.4426 -0.3172 -0.2251 -0.1257
-0.0180 0.1192 0.2412 0.2799 1.9895 1.9992 3.5927 3.6117
3.8230 3.8462 10.4041 10.4229 10.9254 10.9408 13.7075 13.7551
16.4283 16.4812
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287 0.3596 ( 1353 PWs) bands (ev):
-6.4373 -6.4356 -0.6534 -0.6290 -0.4596 -0.3832 -0.2246 -0.1360
0.0166 0.0993 0.2198 0.2822 2.0990 2.1064 3.6253 3.6343
4.5584 4.5825 10.6271 10.6309 11.8564 11.8866 12.8670 12.9096
14.4532 14.4963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287 0.5136 ( 1357 PWs) bands (ev):
-6.5051 -6.5039 -0.6805 -0.6723 -0.4647 -0.4306 -0.1589 -0.1110
0.0772 0.1087 0.2204 0.2930 1.6421 1.6450 4.3229 4.3282
5.0625 5.0729 9.7829 9.7854 12.1983 12.2184 13.0111 13.0118
14.1035 14.1344
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287-0.5640 ( 1353 PWs) bands (ev):
-6.4585 -6.4573 -0.6819 -0.6702 -0.4588 -0.4285 -0.1502 -0.0825
0.0885 0.1178 0.2946 0.3629 1.3950 1.4023 4.4204 4.4319
4.8951 4.9009 9.7116 9.7118 12.0774 12.0999 13.1048 13.1058
14.2956 14.3315
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287-0.4101 ( 1356 PWs) bands (ev):
-6.3228 -6.3208 -0.6370 -0.6324 -0.4343 -0.3710 -0.1793 -0.0874
0.0523 0.1061 0.3483 0.4283 1.5709 1.5787 3.4813 3.4907
4.4229 4.4478 10.5906 10.5940 11.7029 11.7355 13.5808 13.6123
14.5922 14.6504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287-0.2561 ( 1350 PWs) bands (ev):
-6.1666 -6.1642 -0.5928 -0.5330 -0.3980 -0.2953 -0.2003 -0.0800
0.0199 0.1158 0.3664 0.4360 1.6804 1.7053 3.0030 3.0126
3.7145 3.7411 10.5735 10.5839 11.8728 11.8964 13.5690 13.6239
15.7089 15.7323
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7287-0.1022 ( 1345 PWs) bands (ev):
-6.0830 -6.0810 -0.5683 -0.4873 -0.3498 -0.2503 -0.1629 -0.0508
0.0048 0.1324 0.3458 0.4091 1.3284 1.3420 3.2386 3.2627
3.5990 3.6111 10.0581 10.0758 10.7371 10.7504 15.5063 15.5212
15.9076 15.9411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2862 0.4141 ( 1352 PWs) bands (ev):
-6.0852 -6.0852 -0.5962 -0.5962 -0.2664 -0.2664 -0.1486 -0.1486
0.0951 0.0951 0.3083 0.3083 1.3264 1.3264 3.5975 3.5975
3.8192 3.8192 9.1804 9.1804 9.9707 9.9707 16.8496 16.8496
17.8950 17.8950
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2862 0.5680 ( 1348 PWs) bands (ev):
-6.1564 -6.1551 -0.6332 -0.5567 -0.3811 -0.2703 -0.2225 -0.0990
0.0165 0.1344 0.2989 0.3352 1.6361 1.6496 3.4463 3.4545
3.7988 3.8050 9.4801 9.4834 10.6208 10.6237 15.6039 15.6074
16.5548 16.5568
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2862 0.7219 ( 1350 PWs) bands (ev):
-6.3150 -6.3132 -0.6557 -0.6022 -0.4359 -0.3513 -0.2280 -0.1182
0.0317 0.1165 0.2976 0.3549 1.8820 1.8889 3.3598 3.3736
4.3140 4.3222 9.9774 9.9796 11.9630 11.9878 13.7485 13.7927
14.5886 14.5926
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2862 0.8759 ( 1353 PWs) bands (ev):
-6.4585 -6.4573 -0.6819 -0.6702 -0.4588 -0.4285 -0.1502 -0.0825
0.0885 0.1178 0.2946 0.3629 1.3950 1.4023 4.4204 4.4319
4.8951 4.9009 9.7116 9.7118 12.0774 12.0999 13.1048 13.1058
14.2956 14.3315
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.2862-0.2017 ( 1350 PWs) bands (ev):
-6.5138 -6.5138 -0.6969 -0.6969 -0.4598 -0.4598 -0.0855 -0.0855
0.1422 0.1422 0.3310 0.3310 1.1367 1.1367 5.1572 5.1572
5.1812 5.1812 8.9585 8.9585 12.4976 12.4976 12.5617 12.5617
14.5157 14.5157
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.8582 ev
! total energy = -169.36615009 Ry
Harris-Foulkes estimate = -169.36615009 Ry
estimated scf accuracy < 3.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -85.88214646 Ry
hartree contribution = 60.99205561 Ry
xc contribution = -52.36795497 Ry
ewald contribution = -92.10810426 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file ZnS.save
init_run : 2.21s CPU 2.73s WALL ( 1 calls)
electrons : 66.84s CPU 68.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.93s CPU 2.08s WALL ( 1 calls)
potinit : 0.05s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 56.95s CPU 57.80s WALL ( 10 calls)
sum_band : 9.34s CPU 9.52s WALL ( 10 calls)
v_of_rho : 0.03s CPU 0.05s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.03s CPU 0.04s WALL ( 10 calls)
newd : 0.52s CPU 0.53s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.05s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.20s WALL ( 5460 calls)
cegterg : 53.86s CPU 54.57s WALL ( 2600 calls)
Called by sum_band:
sum_band:bec : 1.28s CPU 1.31s WALL ( 2600 calls)
addusdens : 0.18s CPU 0.18s WALL ( 10 calls)
Called by *egterg:
h_psi : 35.28s CPU 38.33s WALL ( 8927 calls)
s_psi : 3.80s CPU 3.92s WALL ( 8927 calls)
g_psi : 0.06s CPU 0.07s WALL ( 6067 calls)
cdiaghg : 10.19s CPU 10.47s WALL ( 8407 calls)
cegterg:over : 1.17s CPU 1.12s WALL ( 6067 calls)
cegterg:upda : 0.25s CPU 0.26s WALL ( 6067 calls)
cegterg:last : 0.14s CPU 0.14s WALL ( 2600 calls)
Called by h_psi:
h_psi:vloc : 31.89s CPU 34.77s WALL ( 8927 calls)
h_psi:vnl : 3.38s CPU 3.52s WALL ( 8927 calls)
add_vuspsi : 2.23s CPU 2.33s WALL ( 8927 calls)
General routines
calbec : 1.57s CPU 1.62s WALL ( 11527 calls)
fft : 0.11s CPU 0.13s WALL ( 304 calls)
ffts : 0.01s CPU 0.02s WALL ( 80 calls)
fftw : 37.18s CPU 39.57s WALL ( 809632 calls)
interpolate : 0.03s CPU 0.04s WALL ( 80 calls)
Parallel routines
fft_scatter : 29.77s CPU 30.38s WALL ( 810016 calls)
PWSCF : 1m15.92s CPU 1m20.39s WALL
This run was terminated on: 13:23:41 27Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=