Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 53 53 16 1267 1267 214
Max 54 54 17 1269 1269 217
Sum 1913 1913 583 45631 45631 7739
bravais-lattice index = 14
lattice parameter (alat) = 7.6883 a.u.
unit-cell volume = 323.5221 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 14.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.688323 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= -0.597129 celldm(5)= -0.294959 celldm(6)= -0.107912
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.107912 0.994160 0.000000 )
a(3) = ( -0.294959 -0.632653 0.716065 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.108546 0.507818 )
b(2) = ( 0.000000 1.005874 0.888703 )
b(3) = ( 0.000000 0.000000 1.396521 )
PseudoPot. # 1 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Li 3.00 6.94100 Li( 1.00)
C 4.00 12.01070 C( 1.00)
2 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
number of k points= 253 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019841
k( 2) = ( 0.0000000 0.0000000 0.1551690), wk = 0.0039683
k( 3) = ( 0.0000000 0.0000000 0.3103380), wk = 0.0039683
k( 4) = ( 0.0000000 0.0000000 0.4655070), wk = 0.0039683
k( 5) = ( 0.0000000 0.0000000 0.6206760), wk = 0.0039683
k( 6) = ( 0.0000000 0.1257342 0.1110879), wk = 0.0039683
k( 7) = ( 0.0000000 0.1257342 0.2662569), wk = 0.0039683
k( 8) = ( 0.0000000 0.1257342 0.4214258), wk = 0.0039683
k( 9) = ( 0.0000000 0.1257342 0.5765948), wk = 0.0039683
k( 10) = ( 0.0000000 0.1257342 0.7317638), wk = 0.0039683
k( 11) = ( 0.0000000 0.1257342 -0.5095881), wk = 0.0039683
k( 12) = ( 0.0000000 0.1257342 -0.3544191), wk = 0.0039683
k( 13) = ( 0.0000000 0.1257342 -0.1992501), wk = 0.0039683
k( 14) = ( 0.0000000 0.1257342 -0.0440811), wk = 0.0039683
k( 15) = ( 0.0000000 0.2514685 0.2221757), wk = 0.0039683
k( 16) = ( 0.0000000 0.2514685 0.3773447), wk = 0.0039683
k( 17) = ( 0.0000000 0.2514685 0.5325137), wk = 0.0039683
k( 18) = ( 0.0000000 0.2514685 0.6876827), wk = 0.0039683
k( 19) = ( 0.0000000 0.2514685 0.8428517), wk = 0.0039683
k( 20) = ( 0.0000000 0.2514685 -0.3985002), wk = 0.0039683
k( 21) = ( 0.0000000 0.2514685 -0.2433312), wk = 0.0039683
k( 22) = ( 0.0000000 0.2514685 -0.0881623), wk = 0.0039683
k( 23) = ( 0.0000000 0.2514685 0.0670067), wk = 0.0039683
k( 24) = ( 0.0000000 0.3772027 0.3332636), wk = 0.0039683
k( 25) = ( 0.0000000 0.3772027 0.4884326), wk = 0.0039683
k( 26) = ( 0.0000000 0.3772027 0.6436016), wk = 0.0039683
k( 27) = ( 0.0000000 0.3772027 0.7987706), wk = 0.0039683
k( 28) = ( 0.0000000 0.3772027 0.9539395), wk = 0.0039683
k( 29) = ( 0.0000000 0.3772027 -0.2874124), wk = 0.0039683
k( 30) = ( 0.0000000 0.3772027 -0.1322434), wk = 0.0039683
k( 31) = ( 0.0000000 0.3772027 0.0229256), wk = 0.0039683
k( 32) = ( 0.0000000 0.3772027 0.1780946), wk = 0.0039683
k( 33) = ( 0.0000000 -0.5029369 -0.4443514), wk = 0.0019841
k( 34) = ( 0.0000000 -0.5029369 -0.2891825), wk = 0.0039683
k( 35) = ( 0.0000000 -0.5029369 -0.1340135), wk = 0.0039683
k( 36) = ( 0.0000000 -0.5029369 0.0211555), wk = 0.0039683
k( 37) = ( 0.0000000 -0.5029369 0.1763245), wk = 0.0039683
k( 38) = ( 0.1428571 0.0155066 0.0725454), wk = 0.0039683
k( 39) = ( 0.1428571 0.0155066 0.2277144), wk = 0.0039683
k( 40) = ( 0.1428571 0.0155066 0.3828834), wk = 0.0039683
k( 41) = ( 0.1428571 0.0155066 0.5380524), wk = 0.0039683
k( 42) = ( 0.1428571 0.0155066 0.6932214), wk = 0.0039683
k( 43) = ( 0.1428571 0.0155066 -0.5481305), wk = 0.0039683
k( 44) = ( 0.1428571 0.0155066 -0.3929615), wk = 0.0039683
k( 45) = ( 0.1428571 0.0155066 -0.2377925), wk = 0.0039683
k( 46) = ( 0.1428571 0.0155066 -0.0826236), wk = 0.0039683
k( 47) = ( 0.1428571 0.1412408 0.1836333), wk = 0.0039683
k( 48) = ( 0.1428571 0.1412408 0.3388023), wk = 0.0039683
k( 49) = ( 0.1428571 0.1412408 0.4939713), wk = 0.0039683
k( 50) = ( 0.1428571 0.1412408 0.6491403), wk = 0.0039683
k( 51) = ( 0.1428571 0.1412408 0.8043092), wk = 0.0039683
k( 52) = ( 0.1428571 0.1412408 -0.4370427), wk = 0.0039683
k( 53) = ( 0.1428571 0.1412408 -0.2818737), wk = 0.0039683
k( 54) = ( 0.1428571 0.1412408 -0.1267047), wk = 0.0039683
k( 55) = ( 0.1428571 0.1412408 0.0284643), wk = 0.0039683
k( 56) = ( 0.1428571 0.2669750 0.2947212), wk = 0.0039683
k( 57) = ( 0.1428571 0.2669750 0.4498901), wk = 0.0039683
k( 58) = ( 0.1428571 0.2669750 0.6050591), wk = 0.0039683
k( 59) = ( 0.1428571 0.2669750 0.7602281), wk = 0.0039683
k( 60) = ( 0.1428571 0.2669750 0.9153971), wk = 0.0039683
k( 61) = ( 0.1428571 0.2669750 -0.3259548), wk = 0.0039683
k( 62) = ( 0.1428571 0.2669750 -0.1707858), wk = 0.0039683
k( 63) = ( 0.1428571 0.2669750 -0.0156168), wk = 0.0039683
k( 64) = ( 0.1428571 0.2669750 0.1395522), wk = 0.0039683
k( 65) = ( 0.1428571 0.3927093 0.4058090), wk = 0.0039683
k( 66) = ( 0.1428571 0.3927093 0.5609780), wk = 0.0039683
k( 67) = ( 0.1428571 0.3927093 0.7161470), wk = 0.0039683
k( 68) = ( 0.1428571 0.3927093 0.8713160), wk = 0.0039683
k( 69) = ( 0.1428571 0.3927093 1.0264850), wk = 0.0039683
k( 70) = ( 0.1428571 0.3927093 -0.2148669), wk = 0.0039683
k( 71) = ( 0.1428571 0.3927093 -0.0596980), wk = 0.0039683
k( 72) = ( 0.1428571 0.3927093 0.0954710), wk = 0.0039683
k( 73) = ( 0.1428571 0.3927093 0.2506400), wk = 0.0039683
k( 74) = ( 0.1428571 -0.4874304 -0.3718060), wk = 0.0039683
k( 75) = ( 0.1428571 -0.4874304 -0.2166370), wk = 0.0039683
k( 76) = ( 0.1428571 -0.4874304 -0.0614680), wk = 0.0039683
k( 77) = ( 0.1428571 -0.4874304 0.0937010), wk = 0.0039683
k( 78) = ( 0.1428571 -0.4874304 0.2488699), wk = 0.0039683
k( 79) = ( 0.1428571 -0.4874304 -0.9924820), wk = 0.0039683
k( 80) = ( 0.1428571 -0.4874304 -0.8373130), wk = 0.0039683
k( 81) = ( 0.1428571 -0.4874304 -0.6821440), wk = 0.0039683
k( 82) = ( 0.1428571 -0.4874304 -0.5269750), wk = 0.0039683
k( 83) = ( 0.1428571 -0.3616961 -0.2607182), wk = 0.0039683
k( 84) = ( 0.1428571 -0.3616961 -0.1055492), wk = 0.0039683
k( 85) = ( 0.1428571 -0.3616961 0.0496198), wk = 0.0039683
k( 86) = ( 0.1428571 -0.3616961 0.2047888), wk = 0.0039683
k( 87) = ( 0.1428571 -0.3616961 0.3599578), wk = 0.0039683
k( 88) = ( 0.1428571 -0.3616961 -0.8813941), wk = 0.0039683
k( 89) = ( 0.1428571 -0.3616961 -0.7262251), wk = 0.0039683
k( 90) = ( 0.1428571 -0.3616961 -0.5710561), wk = 0.0039683
k( 91) = ( 0.1428571 -0.3616961 -0.4158871), wk = 0.0039683
k( 92) = ( 0.1428571 -0.2359619 -0.1496303), wk = 0.0039683
k( 93) = ( 0.1428571 -0.2359619 0.0055387), wk = 0.0039683
k( 94) = ( 0.1428571 -0.2359619 0.1607077), wk = 0.0039683
k( 95) = ( 0.1428571 -0.2359619 0.3158767), wk = 0.0039683
k( 96) = ( 0.1428571 -0.2359619 0.4710457), wk = 0.0039683
k( 97) = ( 0.1428571 -0.2359619 -0.7703062), wk = 0.0039683
k( 98) = ( 0.1428571 -0.2359619 -0.6151373), wk = 0.0039683
k( 99) = ( 0.1428571 -0.2359619 -0.4599683), wk = 0.0039683
k( 100) = ( 0.1428571 -0.2359619 -0.3047993), wk = 0.0039683
k( 101) = ( 0.1428571 -0.1102277 -0.0385424), wk = 0.0039683
k( 102) = ( 0.1428571 -0.1102277 0.1166266), wk = 0.0039683
k( 103) = ( 0.1428571 -0.1102277 0.2717955), wk = 0.0039683
k( 104) = ( 0.1428571 -0.1102277 0.4269645), wk = 0.0039683
k( 105) = ( 0.1428571 -0.1102277 0.5821335), wk = 0.0039683
k( 106) = ( 0.1428571 -0.1102277 -0.6592184), wk = 0.0039683
k( 107) = ( 0.1428571 -0.1102277 -0.5040494), wk = 0.0039683
k( 108) = ( 0.1428571 -0.1102277 -0.3488804), wk = 0.0039683
k( 109) = ( 0.1428571 -0.1102277 -0.1937114), wk = 0.0039683
k( 110) = ( 0.2857143 0.0310131 0.1450909), wk = 0.0039683
k( 111) = ( 0.2857143 0.0310131 0.3002598), wk = 0.0039683
k( 112) = ( 0.2857143 0.0310131 0.4554288), wk = 0.0039683
k( 113) = ( 0.2857143 0.0310131 0.6105978), wk = 0.0039683
k( 114) = ( 0.2857143 0.0310131 0.7657668), wk = 0.0039683
k( 115) = ( 0.2857143 0.0310131 -0.4755851), wk = 0.0039683
k( 116) = ( 0.2857143 0.0310131 -0.3204161), wk = 0.0039683
k( 117) = ( 0.2857143 0.0310131 -0.1652471), wk = 0.0039683
k( 118) = ( 0.2857143 0.0310131 -0.0100781), wk = 0.0039683
k( 119) = ( 0.2857143 0.1567474 0.2561787), wk = 0.0039683
k( 120) = ( 0.2857143 0.1567474 0.4113477), wk = 0.0039683
k( 121) = ( 0.2857143 0.1567474 0.5665167), wk = 0.0039683
k( 122) = ( 0.2857143 0.1567474 0.7216857), wk = 0.0039683
k( 123) = ( 0.2857143 0.1567474 0.8768547), wk = 0.0039683
k( 124) = ( 0.2857143 0.1567474 -0.3644972), wk = 0.0039683
k( 125) = ( 0.2857143 0.1567474 -0.2093282), wk = 0.0039683
k( 126) = ( 0.2857143 0.1567474 -0.0541593), wk = 0.0039683
k( 127) = ( 0.2857143 0.1567474 0.1010097), wk = 0.0039683
k( 128) = ( 0.2857143 0.2824816 0.3672666), wk = 0.0039683
k( 129) = ( 0.2857143 0.2824816 0.5224356), wk = 0.0039683
k( 130) = ( 0.2857143 0.2824816 0.6776046), wk = 0.0039683
k( 131) = ( 0.2857143 0.2824816 0.8327735), wk = 0.0039683
k( 132) = ( 0.2857143 0.2824816 0.9879425), wk = 0.0039683
k( 133) = ( 0.2857143 0.2824816 -0.2534094), wk = 0.0039683
k( 134) = ( 0.2857143 0.2824816 -0.0982404), wk = 0.0039683
k( 135) = ( 0.2857143 0.2824816 0.0569286), wk = 0.0039683
k( 136) = ( 0.2857143 0.2824816 0.2120976), wk = 0.0039683
k( 137) = ( 0.2857143 0.4082158 0.4783544), wk = 0.0039683
k( 138) = ( 0.2857143 0.4082158 0.6335234), wk = 0.0039683
k( 139) = ( 0.2857143 0.4082158 0.7886924), wk = 0.0039683
k( 140) = ( 0.2857143 0.4082158 0.9438614), wk = 0.0039683
k( 141) = ( 0.2857143 0.4082158 1.0990304), wk = 0.0039683
k( 142) = ( 0.2857143 0.4082158 -0.1423215), wk = 0.0039683
k( 143) = ( 0.2857143 0.4082158 0.0128475), wk = 0.0039683
k( 144) = ( 0.2857143 0.4082158 0.1680165), wk = 0.0039683
k( 145) = ( 0.2857143 0.4082158 0.3231855), wk = 0.0039683
k( 146) = ( 0.2857143 -0.4719238 -0.2992606), wk = 0.0039683
k( 147) = ( 0.2857143 -0.4719238 -0.1440916), wk = 0.0039683
k( 148) = ( 0.2857143 -0.4719238 0.0110774), wk = 0.0039683
k( 149) = ( 0.2857143 -0.4719238 0.1662464), wk = 0.0039683
k( 150) = ( 0.2857143 -0.4719238 0.3214154), wk = 0.0039683
k( 151) = ( 0.2857143 -0.4719238 -0.9199365), wk = 0.0039683
k( 152) = ( 0.2857143 -0.4719238 -0.7647676), wk = 0.0039683
k( 153) = ( 0.2857143 -0.4719238 -0.6095986), wk = 0.0039683
k( 154) = ( 0.2857143 -0.4719238 -0.4544296), wk = 0.0039683
k( 155) = ( 0.2857143 -0.3461896 -0.1881727), wk = 0.0039683
k( 156) = ( 0.2857143 -0.3461896 -0.0330037), wk = 0.0039683
k( 157) = ( 0.2857143 -0.3461896 0.1221653), wk = 0.0039683
k( 158) = ( 0.2857143 -0.3461896 0.2773342), wk = 0.0039683
k( 159) = ( 0.2857143 -0.3461896 0.4325032), wk = 0.0039683
k( 160) = ( 0.2857143 -0.3461896 -0.8088487), wk = 0.0039683
k( 161) = ( 0.2857143 -0.3461896 -0.6536797), wk = 0.0039683
k( 162) = ( 0.2857143 -0.3461896 -0.4985107), wk = 0.0039683
k( 163) = ( 0.2857143 -0.3461896 -0.3433417), wk = 0.0039683
k( 164) = ( 0.2857143 -0.2204553 -0.0770849), wk = 0.0039683
k( 165) = ( 0.2857143 -0.2204553 0.0780841), wk = 0.0039683
k( 166) = ( 0.2857143 -0.2204553 0.2332531), wk = 0.0039683
k( 167) = ( 0.2857143 -0.2204553 0.3884221), wk = 0.0039683
k( 168) = ( 0.2857143 -0.2204553 0.5435911), wk = 0.0039683
k( 169) = ( 0.2857143 -0.2204553 -0.6977608), wk = 0.0039683
k( 170) = ( 0.2857143 -0.2204553 -0.5425918), wk = 0.0039683
k( 171) = ( 0.2857143 -0.2204553 -0.3874228), wk = 0.0039683
k( 172) = ( 0.2857143 -0.2204553 -0.2322539), wk = 0.0039683
k( 173) = ( 0.2857143 -0.0947211 0.0340030), wk = 0.0039683
k( 174) = ( 0.2857143 -0.0947211 0.1891720), wk = 0.0039683
k( 175) = ( 0.2857143 -0.0947211 0.3443410), wk = 0.0039683
k( 176) = ( 0.2857143 -0.0947211 0.4995100), wk = 0.0039683
k( 177) = ( 0.2857143 -0.0947211 0.6546790), wk = 0.0039683
k( 178) = ( 0.2857143 -0.0947211 -0.5866730), wk = 0.0039683
k( 179) = ( 0.2857143 -0.0947211 -0.4315040), wk = 0.0039683
k( 180) = ( 0.2857143 -0.0947211 -0.2763350), wk = 0.0039683
k( 181) = ( 0.2857143 -0.0947211 -0.1211660), wk = 0.0039683
k( 182) = ( 0.4285714 0.0465197 0.2176363), wk = 0.0039683
k( 183) = ( 0.4285714 0.0465197 0.3728053), wk = 0.0039683
k( 184) = ( 0.4285714 0.0465197 0.5279743), wk = 0.0039683
k( 185) = ( 0.4285714 0.0465197 0.6831433), wk = 0.0039683
k( 186) = ( 0.4285714 0.0465197 0.8383122), wk = 0.0039683
k( 187) = ( 0.4285714 0.0465197 -0.4030397), wk = 0.0039683
k( 188) = ( 0.4285714 0.0465197 -0.2478707), wk = 0.0039683
k( 189) = ( 0.4285714 0.0465197 -0.0927017), wk = 0.0039683
k( 190) = ( 0.4285714 0.0465197 0.0624673), wk = 0.0039683
k( 191) = ( 0.4285714 0.1722539 0.3287242), wk = 0.0039683
k( 192) = ( 0.4285714 0.1722539 0.4838931), wk = 0.0039683
k( 193) = ( 0.4285714 0.1722539 0.6390621), wk = 0.0039683
k( 194) = ( 0.4285714 0.1722539 0.7942311), wk = 0.0039683
k( 195) = ( 0.4285714 0.1722539 0.9494001), wk = 0.0039683
k( 196) = ( 0.4285714 0.1722539 -0.2919518), wk = 0.0039683
k( 197) = ( 0.4285714 0.1722539 -0.1367828), wk = 0.0039683
k( 198) = ( 0.4285714 0.1722539 0.0183862), wk = 0.0039683
k( 199) = ( 0.4285714 0.1722539 0.1735552), wk = 0.0039683
k( 200) = ( 0.4285714 0.2979882 0.4398120), wk = 0.0039683
k( 201) = ( 0.4285714 0.2979882 0.5949810), wk = 0.0039683
k( 202) = ( 0.4285714 0.2979882 0.7501500), wk = 0.0039683
k( 203) = ( 0.4285714 0.2979882 0.9053190), wk = 0.0039683
k( 204) = ( 0.4285714 0.2979882 1.0604880), wk = 0.0039683
k( 205) = ( 0.4285714 0.2979882 -0.1808639), wk = 0.0039683
k( 206) = ( 0.4285714 0.2979882 -0.0256950), wk = 0.0039683
k( 207) = ( 0.4285714 0.2979882 0.1294740), wk = 0.0039683
k( 208) = ( 0.4285714 0.2979882 0.2846430), wk = 0.0039683
k( 209) = ( 0.4285714 0.4237224 0.5508999), wk = 0.0039683
k( 210) = ( 0.4285714 0.4237224 0.7060689), wk = 0.0039683
k( 211) = ( 0.4285714 0.4237224 0.8612379), wk = 0.0039683
k( 212) = ( 0.4285714 0.4237224 1.0164068), wk = 0.0039683
k( 213) = ( 0.4285714 0.4237224 1.1715758), wk = 0.0039683
k( 214) = ( 0.4285714 0.4237224 -0.0697761), wk = 0.0039683
k( 215) = ( 0.4285714 0.4237224 0.0853929), wk = 0.0039683
k( 216) = ( 0.4285714 0.4237224 0.2405619), wk = 0.0039683
k( 217) = ( 0.4285714 0.4237224 0.3957309), wk = 0.0039683
k( 218) = ( 0.4285714 -0.4564172 -0.2267152), wk = 0.0039683
k( 219) = ( 0.4285714 -0.4564172 -0.0715462), wk = 0.0039683
k( 220) = ( 0.4285714 -0.4564172 0.0836228), wk = 0.0039683
k( 221) = ( 0.4285714 -0.4564172 0.2387918), wk = 0.0039683
k( 222) = ( 0.4285714 -0.4564172 0.3939608), wk = 0.0039683
k( 223) = ( 0.4285714 -0.4564172 -0.8473911), wk = 0.0039683
k( 224) = ( 0.4285714 -0.4564172 -0.6922221), wk = 0.0039683
k( 225) = ( 0.4285714 -0.4564172 -0.5370531), wk = 0.0039683
k( 226) = ( 0.4285714 -0.4564172 -0.3818841), wk = 0.0039683
k( 227) = ( 0.4285714 -0.3306830 -0.1156273), wk = 0.0039683
k( 228) = ( 0.4285714 -0.3306830 0.0395417), wk = 0.0039683
k( 229) = ( 0.4285714 -0.3306830 0.1947107), wk = 0.0039683
k( 230) = ( 0.4285714 -0.3306830 0.3498797), wk = 0.0039683
k( 231) = ( 0.4285714 -0.3306830 0.5050487), wk = 0.0039683
k( 232) = ( 0.4285714 -0.3306830 -0.7363032), wk = 0.0039683
k( 233) = ( 0.4285714 -0.3306830 -0.5811343), wk = 0.0039683
k( 234) = ( 0.4285714 -0.3306830 -0.4259653), wk = 0.0039683
k( 235) = ( 0.4285714 -0.3306830 -0.2707963), wk = 0.0039683
k( 236) = ( 0.4285714 -0.2049488 -0.0045394), wk = 0.0039683
k( 237) = ( 0.4285714 -0.2049488 0.1506296), wk = 0.0039683
k( 238) = ( 0.4285714 -0.2049488 0.3057985), wk = 0.0039683
k( 239) = ( 0.4285714 -0.2049488 0.4609675), wk = 0.0039683
k( 240) = ( 0.4285714 -0.2049488 0.6161365), wk = 0.0039683
k( 241) = ( 0.4285714 -0.2049488 -0.6252154), wk = 0.0039683
k( 242) = ( 0.4285714 -0.2049488 -0.4700464), wk = 0.0039683
k( 243) = ( 0.4285714 -0.2049488 -0.3148774), wk = 0.0039683
k( 244) = ( 0.4285714 -0.2049488 -0.1597084), wk = 0.0039683
k( 245) = ( 0.4285714 -0.0792145 0.1065484), wk = 0.0039683
k( 246) = ( 0.4285714 -0.0792145 0.2617174), wk = 0.0039683
k( 247) = ( 0.4285714 -0.0792145 0.4168864), wk = 0.0039683
k( 248) = ( 0.4285714 -0.0792145 0.5720554), wk = 0.0039683
k( 249) = ( 0.4285714 -0.0792145 0.7272244), wk = 0.0039683
k( 250) = ( 0.4285714 -0.0792145 -0.5141275), wk = 0.0039683
k( 251) = ( 0.4285714 -0.0792145 -0.3589585), wk = 0.0039683
k( 252) = ( 0.4285714 -0.0792145 -0.2037895), wk = 0.0039683
k( 253) = ( 0.4285714 -0.0792145 -0.0486206), wk = 0.0039683
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019841
k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0039683
k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0039683
k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0039683
k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0039683
k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039683
k( 7) = ( 0.0000000 0.1250000 0.1111111), wk = 0.0039683
k( 8) = ( 0.0000000 0.1250000 0.2222222), wk = 0.0039683
k( 9) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0039683
k( 10) = ( 0.0000000 0.1250000 0.4444444), wk = 0.0039683
k( 11) = ( 0.0000000 0.1250000 -0.4444444), wk = 0.0039683
k( 12) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0039683
k( 13) = ( 0.0000000 0.1250000 -0.2222222), wk = 0.0039683
k( 14) = ( 0.0000000 0.1250000 -0.1111111), wk = 0.0039683
k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039683
k( 16) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0039683
k( 17) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0039683
k( 18) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0039683
k( 19) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0039683
k( 20) = ( 0.0000000 0.2500000 -0.4444444), wk = 0.0039683
k( 21) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0039683
k( 22) = ( 0.0000000 0.2500000 -0.2222222), wk = 0.0039683
k( 23) = ( 0.0000000 0.2500000 -0.1111111), wk = 0.0039683
k( 24) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039683
k( 25) = ( 0.0000000 0.3750000 0.1111111), wk = 0.0039683
k( 26) = ( 0.0000000 0.3750000 0.2222222), wk = 0.0039683
k( 27) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0039683
k( 28) = ( 0.0000000 0.3750000 0.4444444), wk = 0.0039683
k( 29) = ( 0.0000000 0.3750000 -0.4444444), wk = 0.0039683
k( 30) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0039683
k( 31) = ( 0.0000000 0.3750000 -0.2222222), wk = 0.0039683
k( 32) = ( 0.0000000 0.3750000 -0.1111111), wk = 0.0039683
k( 33) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019841
k( 34) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0039683
k( 35) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0039683
k( 36) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0039683
k( 37) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0039683
k( 38) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0039683
k( 39) = ( 0.1428571 0.0000000 0.1111111), wk = 0.0039683
k( 40) = ( 0.1428571 0.0000000 0.2222222), wk = 0.0039683
k( 41) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0039683
k( 42) = ( 0.1428571 0.0000000 0.4444444), wk = 0.0039683
k( 43) = ( 0.1428571 0.0000000 -0.4444444), wk = 0.0039683
k( 44) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0039683
k( 45) = ( 0.1428571 0.0000000 -0.2222222), wk = 0.0039683
k( 46) = ( 0.1428571 0.0000000 -0.1111111), wk = 0.0039683
k( 47) = ( 0.1428571 0.1250000 0.0000000), wk = 0.0039683
k( 48) = ( 0.1428571 0.1250000 0.1111111), wk = 0.0039683
k( 49) = ( 0.1428571 0.1250000 0.2222222), wk = 0.0039683
k( 50) = ( 0.1428571 0.1250000 0.3333333), wk = 0.0039683
k( 51) = ( 0.1428571 0.1250000 0.4444444), wk = 0.0039683
k( 52) = ( 0.1428571 0.1250000 -0.4444444), wk = 0.0039683
k( 53) = ( 0.1428571 0.1250000 -0.3333333), wk = 0.0039683
k( 54) = ( 0.1428571 0.1250000 -0.2222222), wk = 0.0039683
k( 55) = ( 0.1428571 0.1250000 -0.1111111), wk = 0.0039683
k( 56) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0039683
k( 57) = ( 0.1428571 0.2500000 0.1111111), wk = 0.0039683
k( 58) = ( 0.1428571 0.2500000 0.2222222), wk = 0.0039683
k( 59) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0039683
k( 60) = ( 0.1428571 0.2500000 0.4444444), wk = 0.0039683
k( 61) = ( 0.1428571 0.2500000 -0.4444444), wk = 0.0039683
k( 62) = ( 0.1428571 0.2500000 -0.3333333), wk = 0.0039683
k( 63) = ( 0.1428571 0.2500000 -0.2222222), wk = 0.0039683
k( 64) = ( 0.1428571 0.2500000 -0.1111111), wk = 0.0039683
k( 65) = ( 0.1428571 0.3750000 0.0000000), wk = 0.0039683
k( 66) = ( 0.1428571 0.3750000 0.1111111), wk = 0.0039683
k( 67) = ( 0.1428571 0.3750000 0.2222222), wk = 0.0039683
k( 68) = ( 0.1428571 0.3750000 0.3333333), wk = 0.0039683
k( 69) = ( 0.1428571 0.3750000 0.4444444), wk = 0.0039683
k( 70) = ( 0.1428571 0.3750000 -0.4444444), wk = 0.0039683
k( 71) = ( 0.1428571 0.3750000 -0.3333333), wk = 0.0039683
k( 72) = ( 0.1428571 0.3750000 -0.2222222), wk = 0.0039683
k( 73) = ( 0.1428571 0.3750000 -0.1111111), wk = 0.0039683
k( 74) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0039683
k( 75) = ( 0.1428571 -0.5000000 0.1111111), wk = 0.0039683
k( 76) = ( 0.1428571 -0.5000000 0.2222222), wk = 0.0039683
k( 77) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0039683
k( 78) = ( 0.1428571 -0.5000000 0.4444444), wk = 0.0039683
k( 79) = ( 0.1428571 -0.5000000 -0.4444444), wk = 0.0039683
k( 80) = ( 0.1428571 -0.5000000 -0.3333333), wk = 0.0039683
k( 81) = ( 0.1428571 -0.5000000 -0.2222222), wk = 0.0039683
k( 82) = ( 0.1428571 -0.5000000 -0.1111111), wk = 0.0039683
k( 83) = ( 0.1428571 -0.3750000 -0.0000000), wk = 0.0039683
k( 84) = ( 0.1428571 -0.3750000 0.1111111), wk = 0.0039683
k( 85) = ( 0.1428571 -0.3750000 0.2222222), wk = 0.0039683
k( 86) = ( 0.1428571 -0.3750000 0.3333333), wk = 0.0039683
k( 87) = ( 0.1428571 -0.3750000 0.4444444), wk = 0.0039683
k( 88) = ( 0.1428571 -0.3750000 -0.4444444), wk = 0.0039683
k( 89) = ( 0.1428571 -0.3750000 -0.3333333), wk = 0.0039683
k( 90) = ( 0.1428571 -0.3750000 -0.2222222), wk = 0.0039683
k( 91) = ( 0.1428571 -0.3750000 -0.1111111), wk = 0.0039683
k( 92) = ( 0.1428571 -0.2500000 0.0000000), wk = 0.0039683
k( 93) = ( 0.1428571 -0.2500000 0.1111111), wk = 0.0039683
k( 94) = ( 0.1428571 -0.2500000 0.2222222), wk = 0.0039683
k( 95) = ( 0.1428571 -0.2500000 0.3333333), wk = 0.0039683
k( 96) = ( 0.1428571 -0.2500000 0.4444444), wk = 0.0039683
k( 97) = ( 0.1428571 -0.2500000 -0.4444444), wk = 0.0039683
k( 98) = ( 0.1428571 -0.2500000 -0.3333333), wk = 0.0039683
k( 99) = ( 0.1428571 -0.2500000 -0.2222222), wk = 0.0039683
k( 100) = ( 0.1428571 -0.2500000 -0.1111111), wk = 0.0039683
k( 101) = ( 0.1428571 -0.1250000 -0.0000000), wk = 0.0039683
k( 102) = ( 0.1428571 -0.1250000 0.1111111), wk = 0.0039683
k( 103) = ( 0.1428571 -0.1250000 0.2222222), wk = 0.0039683
k( 104) = ( 0.1428571 -0.1250000 0.3333333), wk = 0.0039683
k( 105) = ( 0.1428571 -0.1250000 0.4444444), wk = 0.0039683
k( 106) = ( 0.1428571 -0.1250000 -0.4444444), wk = 0.0039683
k( 107) = ( 0.1428571 -0.1250000 -0.3333333), wk = 0.0039683
k( 108) = ( 0.1428571 -0.1250000 -0.2222222), wk = 0.0039683
k( 109) = ( 0.1428571 -0.1250000 -0.1111111), wk = 0.0039683
k( 110) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0039683
k( 111) = ( 0.2857143 0.0000000 0.1111111), wk = 0.0039683
k( 112) = ( 0.2857143 0.0000000 0.2222222), wk = 0.0039683
k( 113) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0039683
k( 114) = ( 0.2857143 0.0000000 0.4444444), wk = 0.0039683
k( 115) = ( 0.2857143 0.0000000 -0.4444444), wk = 0.0039683
k( 116) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0039683
k( 117) = ( 0.2857143 0.0000000 -0.2222222), wk = 0.0039683
k( 118) = ( 0.2857143 0.0000000 -0.1111111), wk = 0.0039683
k( 119) = ( 0.2857143 0.1250000 -0.0000000), wk = 0.0039683
k( 120) = ( 0.2857143 0.1250000 0.1111111), wk = 0.0039683
k( 121) = ( 0.2857143 0.1250000 0.2222222), wk = 0.0039683
k( 122) = ( 0.2857143 0.1250000 0.3333333), wk = 0.0039683
k( 123) = ( 0.2857143 0.1250000 0.4444444), wk = 0.0039683
k( 124) = ( 0.2857143 0.1250000 -0.4444444), wk = 0.0039683
k( 125) = ( 0.2857143 0.1250000 -0.3333333), wk = 0.0039683
k( 126) = ( 0.2857143 0.1250000 -0.2222222), wk = 0.0039683
k( 127) = ( 0.2857143 0.1250000 -0.1111111), wk = 0.0039683
k( 128) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0039683
k( 129) = ( 0.2857143 0.2500000 0.1111111), wk = 0.0039683
k( 130) = ( 0.2857143 0.2500000 0.2222222), wk = 0.0039683
k( 131) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0039683
k( 132) = ( 0.2857143 0.2500000 0.4444444), wk = 0.0039683
k( 133) = ( 0.2857143 0.2500000 -0.4444444), wk = 0.0039683
k( 134) = ( 0.2857143 0.2500000 -0.3333333), wk = 0.0039683
k( 135) = ( 0.2857143 0.2500000 -0.2222222), wk = 0.0039683
k( 136) = ( 0.2857143 0.2500000 -0.1111111), wk = 0.0039683
k( 137) = ( 0.2857143 0.3750000 0.0000000), wk = 0.0039683
k( 138) = ( 0.2857143 0.3750000 0.1111111), wk = 0.0039683
k( 139) = ( 0.2857143 0.3750000 0.2222222), wk = 0.0039683
k( 140) = ( 0.2857143 0.3750000 0.3333333), wk = 0.0039683
k( 141) = ( 0.2857143 0.3750000 0.4444444), wk = 0.0039683
k( 142) = ( 0.2857143 0.3750000 -0.4444444), wk = 0.0039683
k( 143) = ( 0.2857143 0.3750000 -0.3333333), wk = 0.0039683
k( 144) = ( 0.2857143 0.3750000 -0.2222222), wk = 0.0039683
k( 145) = ( 0.2857143 0.3750000 -0.1111111), wk = 0.0039683
k( 146) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0039683
k( 147) = ( 0.2857143 -0.5000000 0.1111111), wk = 0.0039683
k( 148) = ( 0.2857143 -0.5000000 0.2222222), wk = 0.0039683
k( 149) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0039683
k( 150) = ( 0.2857143 -0.5000000 0.4444444), wk = 0.0039683
k( 151) = ( 0.2857143 -0.5000000 -0.4444444), wk = 0.0039683
k( 152) = ( 0.2857143 -0.5000000 -0.3333333), wk = 0.0039683
k( 153) = ( 0.2857143 -0.5000000 -0.2222222), wk = 0.0039683
k( 154) = ( 0.2857143 -0.5000000 -0.1111111), wk = 0.0039683
k( 155) = ( 0.2857143 -0.3750000 -0.0000000), wk = 0.0039683
k( 156) = ( 0.2857143 -0.3750000 0.1111111), wk = 0.0039683
k( 157) = ( 0.2857143 -0.3750000 0.2222222), wk = 0.0039683
k( 158) = ( 0.2857143 -0.3750000 0.3333333), wk = 0.0039683
k( 159) = ( 0.2857143 -0.3750000 0.4444444), wk = 0.0039683
k( 160) = ( 0.2857143 -0.3750000 -0.4444444), wk = 0.0039683
k( 161) = ( 0.2857143 -0.3750000 -0.3333333), wk = 0.0039683
k( 162) = ( 0.2857143 -0.3750000 -0.2222222), wk = 0.0039683
k( 163) = ( 0.2857143 -0.3750000 -0.1111111), wk = 0.0039683
k( 164) = ( 0.2857143 -0.2500000 -0.0000000), wk = 0.0039683
k( 165) = ( 0.2857143 -0.2500000 0.1111111), wk = 0.0039683
k( 166) = ( 0.2857143 -0.2500000 0.2222222), wk = 0.0039683
k( 167) = ( 0.2857143 -0.2500000 0.3333333), wk = 0.0039683
k( 168) = ( 0.2857143 -0.2500000 0.4444444), wk = 0.0039683
k( 169) = ( 0.2857143 -0.2500000 -0.4444444), wk = 0.0039683
k( 170) = ( 0.2857143 -0.2500000 -0.3333333), wk = 0.0039683
k( 171) = ( 0.2857143 -0.2500000 -0.2222222), wk = 0.0039683
k( 172) = ( 0.2857143 -0.2500000 -0.1111111), wk = 0.0039683
k( 173) = ( 0.2857143 -0.1250000 -0.0000000), wk = 0.0039683
k( 174) = ( 0.2857143 -0.1250000 0.1111111), wk = 0.0039683
k( 175) = ( 0.2857143 -0.1250000 0.2222222), wk = 0.0039683
k( 176) = ( 0.2857143 -0.1250000 0.3333333), wk = 0.0039683
k( 177) = ( 0.2857143 -0.1250000 0.4444444), wk = 0.0039683
k( 178) = ( 0.2857143 -0.1250000 -0.4444444), wk = 0.0039683
k( 179) = ( 0.2857143 -0.1250000 -0.3333333), wk = 0.0039683
k( 180) = ( 0.2857143 -0.1250000 -0.2222222), wk = 0.0039683
k( 181) = ( 0.2857143 -0.1250000 -0.1111111), wk = 0.0039683
k( 182) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0039683
k( 183) = ( 0.4285714 0.0000000 0.1111111), wk = 0.0039683
k( 184) = ( 0.4285714 0.0000000 0.2222222), wk = 0.0039683
k( 185) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0039683
k( 186) = ( 0.4285714 0.0000000 0.4444444), wk = 0.0039683
k( 187) = ( 0.4285714 0.0000000 -0.4444444), wk = 0.0039683
k( 188) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0039683
k( 189) = ( 0.4285714 0.0000000 -0.2222222), wk = 0.0039683
k( 190) = ( 0.4285714 0.0000000 -0.1111111), wk = 0.0039683
k( 191) = ( 0.4285714 0.1250000 -0.0000000), wk = 0.0039683
k( 192) = ( 0.4285714 0.1250000 0.1111111), wk = 0.0039683
k( 193) = ( 0.4285714 0.1250000 0.2222222), wk = 0.0039683
k( 194) = ( 0.4285714 0.1250000 0.3333333), wk = 0.0039683
k( 195) = ( 0.4285714 0.1250000 0.4444444), wk = 0.0039683
k( 196) = ( 0.4285714 0.1250000 -0.4444444), wk = 0.0039683
k( 197) = ( 0.4285714 0.1250000 -0.3333333), wk = 0.0039683
k( 198) = ( 0.4285714 0.1250000 -0.2222222), wk = 0.0039683
k( 199) = ( 0.4285714 0.1250000 -0.1111111), wk = 0.0039683
k( 200) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0039683
k( 201) = ( 0.4285714 0.2500000 0.1111111), wk = 0.0039683
k( 202) = ( 0.4285714 0.2500000 0.2222222), wk = 0.0039683
k( 203) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0039683
k( 204) = ( 0.4285714 0.2500000 0.4444444), wk = 0.0039683
k( 205) = ( 0.4285714 0.2500000 -0.4444444), wk = 0.0039683
k( 206) = ( 0.4285714 0.2500000 -0.3333333), wk = 0.0039683
k( 207) = ( 0.4285714 0.2500000 -0.2222222), wk = 0.0039683
k( 208) = ( 0.4285714 0.2500000 -0.1111111), wk = 0.0039683
k( 209) = ( 0.4285714 0.3750000 0.0000000), wk = 0.0039683
k( 210) = ( 0.4285714 0.3750000 0.1111111), wk = 0.0039683
k( 211) = ( 0.4285714 0.3750000 0.2222222), wk = 0.0039683
k( 212) = ( 0.4285714 0.3750000 0.3333333), wk = 0.0039683
k( 213) = ( 0.4285714 0.3750000 0.4444444), wk = 0.0039683
k( 214) = ( 0.4285714 0.3750000 -0.4444444), wk = 0.0039683
k( 215) = ( 0.4285714 0.3750000 -0.3333333), wk = 0.0039683
k( 216) = ( 0.4285714 0.3750000 -0.2222222), wk = 0.0039683
k( 217) = ( 0.4285714 0.3750000 -0.1111111), wk = 0.0039683
k( 218) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0039683
k( 219) = ( 0.4285714 -0.5000000 0.1111111), wk = 0.0039683
k( 220) = ( 0.4285714 -0.5000000 0.2222222), wk = 0.0039683
k( 221) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0039683
k( 222) = ( 0.4285714 -0.5000000 0.4444444), wk = 0.0039683
k( 223) = ( 0.4285714 -0.5000000 -0.4444444), wk = 0.0039683
k( 224) = ( 0.4285714 -0.5000000 -0.3333333), wk = 0.0039683
k( 225) = ( 0.4285714 -0.5000000 -0.2222222), wk = 0.0039683
k( 226) = ( 0.4285714 -0.5000000 -0.1111111), wk = 0.0039683
k( 227) = ( 0.4285714 -0.3750000 -0.0000000), wk = 0.0039683
k( 228) = ( 0.4285714 -0.3750000 0.1111111), wk = 0.0039683
k( 229) = ( 0.4285714 -0.3750000 0.2222222), wk = 0.0039683
k( 230) = ( 0.4285714 -0.3750000 0.3333333), wk = 0.0039683
k( 231) = ( 0.4285714 -0.3750000 0.4444444), wk = 0.0039683
k( 232) = ( 0.4285714 -0.3750000 -0.4444444), wk = 0.0039683
k( 233) = ( 0.4285714 -0.3750000 -0.3333333), wk = 0.0039683
k( 234) = ( 0.4285714 -0.3750000 -0.2222222), wk = 0.0039683
k( 235) = ( 0.4285714 -0.3750000 -0.1111111), wk = 0.0039683
k( 236) = ( 0.4285714 -0.2500000 -0.0000000), wk = 0.0039683
k( 237) = ( 0.4285714 -0.2500000 0.1111111), wk = 0.0039683
k( 238) = ( 0.4285714 -0.2500000 0.2222222), wk = 0.0039683
k( 239) = ( 0.4285714 -0.2500000 0.3333333), wk = 0.0039683
k( 240) = ( 0.4285714 -0.2500000 0.4444444), wk = 0.0039683
k( 241) = ( 0.4285714 -0.2500000 -0.4444444), wk = 0.0039683
k( 242) = ( 0.4285714 -0.2500000 -0.3333333), wk = 0.0039683
k( 243) = ( 0.4285714 -0.2500000 -0.2222222), wk = 0.0039683
k( 244) = ( 0.4285714 -0.2500000 -0.1111111), wk = 0.0039683
k( 245) = ( 0.4285714 -0.1250000 -0.0000000), wk = 0.0039683
k( 246) = ( 0.4285714 -0.1250000 0.1111111), wk = 0.0039683
k( 247) = ( 0.4285714 -0.1250000 0.2222222), wk = 0.0039683
k( 248) = ( 0.4285714 -0.1250000 0.3333333), wk = 0.0039683
k( 249) = ( 0.4285714 -0.1250000 0.4444444), wk = 0.0039683
k( 250) = ( 0.4285714 -0.1250000 -0.4444444), wk = 0.0039683
k( 251) = ( 0.4285714 -0.1250000 -0.3333333), wk = 0.0039683
k( 252) = ( 0.4285714 -0.1250000 -0.2222222), wk = 0.0039683
k( 253) = ( 0.4285714 -0.1250000 -0.1111111), wk = 0.0039683
Dense grid: 45631 G-vectors FFT dimensions: ( 50, 50, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.11 Mb ( 324, 22)
NL pseudopotentials 0.14 Mb ( 162, 56)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1268)
G-vector shells 0.01 Mb ( 1148)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.44 Mb ( 324, 88)
Each subspace H/S matrix 0.01 Mb ( 22, 22)
Each <psi_i|beta_j> matrix 0.04 Mb ( 56, 2, 22)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 13.99070, renormalised to 14.00000
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 7.5 secs
per-process dynamical memory: 37.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
total cpu time spent up to now is 23.2 secs
total energy = -54.38040363 Ry
Harris-Foulkes estimate = -54.77433395 Ry
estimated scf accuracy < 0.57191289 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-03, avg # of iterations = 2.1
total cpu time spent up to now is 37.1 secs
total energy = -54.53121487 Ry
Harris-Foulkes estimate = -54.62779399 Ry
estimated scf accuracy < 0.17825508 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-03, avg # of iterations = 2.1
total cpu time spent up to now is 49.9 secs
total energy = -54.57051663 Ry
Harris-Foulkes estimate = -54.57061447 Ry
estimated scf accuracy < 0.00191532 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-05, avg # of iterations = 3.8
total cpu time spent up to now is 66.7 secs
total energy = -54.57084579 Ry
Harris-Foulkes estimate = -54.57082569 Ry
estimated scf accuracy < 0.00003371 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-07, avg # of iterations = 2.1
total cpu time spent up to now is 80.1 secs
total energy = -54.57085441 Ry
Harris-Foulkes estimate = -54.57085276 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.28E-09, avg # of iterations = 2.3
total cpu time spent up to now is 93.6 secs
total energy = -54.57085483 Ry
Harris-Foulkes estimate = -54.57085475 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-10, avg # of iterations = 2.1
total cpu time spent up to now is 106.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5741 PWs) bands (ev):
-42.4288 -42.4288 -42.3875 -42.3875 -11.4415 -11.4415 -1.2414 -1.2414
-0.9864 -0.9864 0.3522 0.3522 0.4849 0.4849 4.3815 4.3815
7.6017 7.6017 8.4840 8.4840 10.5632 10.5634
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1552 ( 5717 PWs) bands (ev):
-42.4278 -42.4278 -42.3882 -42.3882 -11.4086 -11.4086 -1.6417 -1.6417
-0.5926 -0.5926 0.2062 0.2062 0.3512 0.3512 4.6386 4.6386
7.1673 7.1673 8.6932 8.6932 10.3880 10.3881
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3103 ( 5746 PWs) bands (ev):
-42.4251 -42.4251 -42.3900 -42.3900 -11.3235 -11.3235 -2.0275 -2.0275
-0.5012 -0.5012 -0.1141 -0.1141 0.3176 0.3176 5.2681 5.2681
6.1076 6.1076 9.2375 9.2375 10.5728 10.5728
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.4655 ( 5718 PWs) bands (ev):
-42.4221 -42.4221 -42.3921 -42.3921 -11.2231 -11.2231 -2.2651 -2.2651
-0.8386 -0.8386 -0.4215 -0.4215 0.5377 0.5377 5.1026 5.1026
5.9860 5.9860 10.0358 10.0358 11.0268 11.0268
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.6207 ( 5715 PWs) bands (ev):
-42.4202 -42.4202 -42.3934 -42.3934 -11.1553 -11.1553 -2.3692 -2.3692
-1.0841 -1.0841 -0.5998 -0.5998 0.6488 0.6488 4.5492 4.5492
6.4752 6.4752 10.9680 10.9680 11.2756 11.2756
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257 0.1111 ( 5721 PWs) bands (ev):
-42.4272 -42.4272 -42.3887 -42.3887 -11.4014 -11.4014 -1.3327 -1.3327
-1.0551 -1.0551 0.2913 0.2913 0.3224 0.3224 4.6416 4.6416
7.2641 7.2641 8.6589 8.6589 10.5286 10.5287
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257 0.2663 ( 5727 PWs) bands (ev):
-42.4251 -42.4251 -42.3900 -42.3900 -11.3273 -11.3273 -1.6850 -1.6850
-0.8671 -0.8671 0.0708 0.0708 0.1470 0.1470 4.9996 4.9996
6.4920 6.4920 8.7822 8.7822 10.7502 10.7502
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257 0.4214 ( 5735 PWs) bands (ev):
-42.4221 -42.4221 -42.3921 -42.3921 -11.2314 -11.2314 -2.0215 -2.0215
-1.0107 -1.0107 -0.2780 -0.2780 0.3312 0.3312 5.2221 5.2221
5.9633 5.9633 9.2572 9.2572 11.0643 11.0643
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257 0.5766 ( 5723 PWs) bands (ev):
-42.4197 -42.4197 -42.3939 -42.3939 -11.1590 -11.1590 -2.2436 -2.2436
-1.1935 -1.1935 -0.5633 -0.5633 0.5636 0.5636 4.7529 4.7529
6.4333 6.4333 10.0586 10.0586 11.6414 11.6414
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257 0.7318 ( 5722 PWs) bands (ev):
-42.4189 -42.4189 -42.3946 -42.3946 -11.1470 -11.1470 -2.3955 -2.3955
-1.1512 -1.1512 -0.6694 -0.6694 0.6984 0.6984 4.6667 4.6667
6.6790 6.6790 10.6333 10.6333 11.6583 11.6583
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257-0.5096 ( 5723 PWs) bands (ev):
-42.4202 -42.4202 -42.3939 -42.3939 -11.2015 -11.2015 -2.4746 -2.4746
-0.8424 -0.8424 -0.5682 -0.5682 0.7068 0.7068 5.1032 5.1032
6.4097 6.4097 10.4619 10.4619 10.9219 10.9219
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257-0.3544 ( 5723 PWs) bands (ev):
-42.4229 -42.4229 -42.3921 -42.3921 -11.2939 -11.2939 -2.4091 -2.4091
-0.4027 -0.4027 -0.2908 -0.2908 0.5335 0.5335 5.7694 5.7694
6.0355 6.0355 9.8100 9.8100 10.1391 10.1391
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257-0.1993 ( 5712 PWs) bands (ev):
-42.4257 -42.4257 -42.3901 -42.3901 -11.3799 -11.3799 -2.1520 -2.1520
-0.2152 -0.2152 0.0712 0.0712 0.3503 0.3503 5.1314 5.1314
7.0868 7.0868 8.9538 8.9538 10.0029 10.0029
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.1257-0.0441 ( 5731 PWs) bands (ev):
-42.4274 -42.4274 -42.3887 -42.3887 -11.4216 -11.4216 -1.7256 -1.7256
-0.6231 -0.6231 0.3046 0.3046 0.4346 0.4346 4.6855 4.6855
7.5728 7.5728 8.5944 8.5944 10.3703 10.3703
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.2222 ( 5727 PWs) bands (ev):
-42.4228 -42.4228 -42.3922 -42.3922 -11.3009 -11.3009 -1.5240 -1.5240
-1.3190 -1.3190 0.0015 0.0015 0.2259 0.2259 4.9805 4.9805
7.0710 7.0710 8.7725 8.7725 10.3772 10.3772
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.3773 ( 5719 PWs) bands (ev):
-42.4202 -42.4202 -42.3940 -42.3940 -11.2202 -11.2202 -1.8039 -1.8039
-1.3524 -1.3524 -0.1048 -0.1048 0.1254 0.1254 4.9640 4.9640
6.8344 6.8344 8.7867 8.7867 10.5175 10.5175
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.5325 ( 5713 PWs) bands (ev):
-42.4176 -42.4176 -42.3960 -42.3960 -11.1563 -11.1563 -2.0496 -2.0496
-1.4825 -1.4825 -0.4143 -0.4143 0.3882 0.3882 4.9194 4.9194
6.8184 6.8184 9.3403 9.3403 11.0382 11.0382
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.6877 ( 5722 PWs) bands (ev):
-42.4163 -42.4163 -42.3973 -42.3973 -11.1412 -11.1412 -2.3156 -2.3156
-1.3974 -1.3974 -0.5939 -0.5939 0.6246 0.6246 4.9521 4.9521
7.0236 7.0236 9.9224 9.9224 11.7339 11.7339
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.8429 ( 5708 PWs) bands (ev):
-42.4168 -42.4168 -42.3973 -42.3973 -11.1818 -11.1818 -2.5950 -2.5950
-1.0007 -1.0007 -0.5661 -0.5661 0.7416 0.7416 5.3226 5.3226
6.8922 6.8922 10.1554 10.1554 11.4043 11.4043
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515-0.3985 ( 5711 PWs) bands (ev):
-42.4188 -42.4188 -42.3960 -42.3960 -11.2568 -11.2568 -2.7312 -2.7312
-0.4608 -0.4608 -0.3679 -0.3679 0.6684 0.6684 6.0897 6.0897
6.4070 6.4070 9.8324 9.8324 10.3138 10.3138
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515-0.2433 ( 5714 PWs) bands (ev):
-42.4215 -42.4215 -42.3940 -42.3940 -11.3309 -11.3309 -2.6425 -2.6425
-0.1658 -0.1658 0.0512 0.0512 0.3986 0.3986 5.8476 5.8476
7.0369 7.0369 9.2783 9.2783 9.6581 9.6581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515-0.0882 ( 5712 PWs) bands (ev):
-42.4236 -42.4236 -42.3922 -42.3922 -11.3711 -11.3711 -2.3293 -2.3293
-0.3224 -0.3224 0.2425 0.2425 0.3210 0.3210 5.3925 5.3925
7.4499 7.4499 8.9087 8.9087 10.0002 10.0002
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.2515 0.0670 ( 5720 PWs) bands (ev):
-42.4241 -42.4241 -42.3915 -42.3915 -11.3598 -11.3598 -1.8718 -1.8718
-0.8603 -0.8603 0.1958 0.1958 0.3327 0.3327 5.1065 5.1065
7.2491 7.2491 9.0002 9.0002 10.4273 10.4273
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772 0.3333 ( 5727 PWs) bands (ev):
-42.4169 -42.4169 -42.3971 -42.3971 -11.1944 -11.1944 -1.6949 -1.6949
-1.6836 -1.6836 -0.1021 -0.1021 0.1080 0.1080 4.7915 4.7915
7.8329 7.8329 8.8479 8.8479 9.8841 9.8841
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3772 0.4884 ( 5709 PWs) bands (ev):
-42.4148 -42.4148 -42.3987 -42.3987 -11.1509 -11.1509 -1.8609 -1.8609
-1.7395 -1.7395 -0.2042 -0.2042 0.1585 0.1585 4.7618 4.7618
7.7130 7.7130 9.0497 9.0497 10.1887 10.1887
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772 0.6436 ( 5706 PWs) bands (ev):
-42.4137 -42.4137 -42.3999 -42.3999 -11.1463 -11.1463 -2.1501 -2.1501
-1.6196 -1.6196 -0.3876 -0.3876 0.4187 0.4187 5.0381 5.0381
7.5091 7.5091 9.4539 9.4539 10.9838 10.9838
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772 0.7988 ( 5704 PWs) bands (ev):
-42.4137 -42.4137 -42.4004 -42.4004 -11.1814 -11.1814 -2.5707 -2.5707
-1.1690 -1.1690 -0.4038 -0.4038 0.6130 0.6130 5.5097 5.5097
7.2584 7.2584 9.8663 9.8663 11.3955 11.3955
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772 0.9539 ( 5705 PWs) bands (ev):
-42.4146 -42.4146 -42.4002 -42.4002 -11.2377 -11.2377 -2.8822 -2.8822
-0.5898 -0.5898 -0.2693 -0.2693 0.6508 0.6508 6.1910 6.1910
6.8486 6.8486 9.7508 9.7508 10.5442 10.5442
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772-0.2874 ( 5704 PWs) bands (ev):
-42.4164 -42.4164 -42.3989 -42.3989 -11.2894 -11.2894 -2.9704 -2.9704
-0.2064 -0.2064 0.0369 0.0369 0.4682 0.4682 6.3935 6.3935
7.0281 7.0281 9.3415 9.3415 9.6920 9.6920
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772-0.1322 ( 5711 PWs) bands (ev):
-42.4183 -42.4183 -42.3971 -42.3971 -11.3146 -11.3146 -2.8048 -2.8048
-0.2200 -0.2200 0.1606 0.1606 0.3361 0.3361 6.1031 6.1031
7.2624 7.2624 9.3228 9.3228 9.6774 9.6774
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3772 0.0229 ( 5700 PWs) bands (ev):
-42.4193 -42.4193 -42.3958 -42.3958 -11.3016 -11.3016 -2.4274 -2.4274
-0.7133 -0.7133 0.0658 0.0658 0.3704 0.3704 5.7363 5.7363
7.1171 7.1171 9.5943 9.5943 10.2483 10.2483
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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 0.3772 0.1781 ( 5719 PWs) bands (ev):
-42.4188 -42.4188 -42.3958 -42.3958 -11.2546 -11.2546 -1.9702 -1.9702
-1.2788 -1.2788 -0.0729 -0.0729 0.2852 0.2852 5.1917 5.1917
7.3713 7.3713 9.4786 9.4786 10.0002 10.0002
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5029-0.4444 ( 5686 PWs) bands (ev):
-42.4133 -42.4133 -42.4002 -42.4002 -11.1483 -11.1483 -1.8680 -1.8680
-1.7425 -1.7425 -0.0928 -0.0928 0.0350 0.0350 4.6371 4.6371
8.4167 8.4167 8.9869 8.9869 9.5672 9.5672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5029-0.2892 ( 5708 PWs) bands (ev):
-42.4138 -42.4138 -42.4000 -42.4000 -11.1658 -11.1658 -1.9423 -1.9423
-1.6852 -1.6852 -0.1970 -0.1970 0.2126 0.2126 4.8765 4.8765
7.9482 7.9482 9.3586 9.3586 9.9295 9.9295
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5029-0.1340 ( 5704 PWs) bands (ev):
-42.4146 -42.4146 -42.3997 -42.3997 -11.2082 -11.2082 -2.3615 -2.3615
-1.2440 -1.2440 -0.2015 -0.2015 0.4122 0.4122 5.4580 5.4580
7.3962 7.3962 9.7670 9.7670 10.5428 10.5428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5029 0.0212 ( 5705 PWs) bands (ev):
-42.4147 -42.4147 -42.4002 -42.4002 -11.2536 -11.2536 -2.7847 -2.7847
-0.6581 -0.6581 -0.1087 -0.1087 0.5153 0.5153 6.1520 6.1520
7.0008 7.0008 9.9073 9.9073 10.2489 10.2489
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5029 0.1763 ( 5705 PWs) bands (ev):
-42.4143 -42.4143 -42.4010 -42.4010 -11.2816 -11.2816 -3.0344 -3.0344
-0.2175 -0.2175 0.0675 0.0675 0.4421 0.4421 6.4873 6.4873
7.1058 7.1058 9.4278 9.4278 9.6287 9.6287
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155 0.0725 ( 5724 PWs) bands (ev):
-42.4269 -42.4269 -42.3892 -42.3892 -11.4133 -11.4133 -1.8805 -1.8805
-0.4956 -0.4956 0.2687 0.2687 0.4179 0.4179 4.8166 4.8166
7.5519 7.5519 8.6429 8.6429 10.2484 10.2484
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155 0.2277 ( 5712 PWs) bands (ev):
-42.4248 -42.4248 -42.3908 -42.3908 -11.3633 -11.3633 -2.2724 -2.2724
-0.1848 -0.1848 0.0178 0.0178 0.3597 0.3597 5.3148 5.3148
6.9413 6.9413 9.1017 9.1017 9.9358 9.9358
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155 0.3829 ( 5720 PWs) bands (ev):
-42.4219 -42.4219 -42.3929 -42.3929 -11.2748 -11.2748 -2.4784 -2.4784
-0.4595 -0.4595 -0.3660 -0.3660 0.5954 0.5954 5.8364 5.8364
6.0069 6.0069 10.0308 10.0308 10.1409 10.1410
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155 0.5381 ( 5717 PWs) bands (ev):
-42.4195 -42.4195 -42.3945 -42.3945 -11.1874 -11.1874 -2.4901 -2.4901
-0.9147 -0.9147 -0.6069 -0.6069 0.7290 0.7290 5.0357 5.0357
6.5407 6.5407 10.4707 10.4707 11.1371 11.1371
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155 0.6932 ( 5719 PWs) bands (ev):
-42.4186 -42.4186 -42.3949 -42.3949 -11.1435 -11.1435 -2.3684 -2.3684
-1.2023 -1.2023 -0.6674 -0.6674 0.6826 0.6826 4.6874 4.6874
6.7104 6.7104 10.4894 10.4894 11.7339 11.7339
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155-0.5481 ( 5721 PWs) bands (ev):
-42.4198 -42.4198 -42.3939 -42.3939 -11.1662 -11.1662 -2.1909 -2.1909
-1.2124 -1.2124 -0.5172 -0.5172 0.5152 0.5152 4.8436 4.8436
6.3851 6.3851 9.8165 9.8165 11.4730 11.4730
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155-0.3930 ( 5723 PWs) bands (ev):
-42.4224 -42.4224 -42.3920 -42.3920 -11.2441 -11.2441 -1.9456 -1.9456
-1.0223 -1.0223 -0.2032 -0.2032 0.2630 0.2630 5.2218 5.2218
6.0492 6.0492 9.0770 9.0770 10.9439 10.9439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155-0.2378 ( 5730 PWs) bands (ev):
-42.4253 -42.4253 -42.3900 -42.3900 -11.3379 -11.3379 -1.5863 -1.5863
-0.9533 -0.9533 0.1125 0.1125 0.1574 0.1574 4.9236 4.9236
6.6888 6.6888 8.7232 8.7232 10.6708 10.6708
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.0155-0.0826 ( 5724 PWs) bands (ev):
-42.4270 -42.4270 -42.3889 -42.3889 -11.4037 -11.4037 -1.4173 -1.4173
-1.0042 -1.0042 0.3106 0.3106 0.3420 0.3420 4.6708 4.6708
7.3416 7.3416 8.6739 8.6739 10.5164 10.5164
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.1836 ( 5721 PWs) bands (ev):
-42.4235 -42.4235 -42.3920 -42.3920 -11.3566 -11.3566 -2.0270 -2.0270
-0.7506 -0.7506 0.2071 0.2071 0.3306 0.3306 5.2318 5.2318
7.2638 7.2638 9.0611 9.0611 10.4018 10.4018
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.3388 ( 5709 PWs) bands (ev):
-42.4209 -42.4209 -42.3939 -42.3939 -11.2788 -11.2788 -2.2862 -2.2862
-0.7393 -0.7393 -0.0968 -0.0968 0.3791 0.3791 5.4975 5.4975
6.4288 6.4288 9.7863 9.7863 10.5756 10.5756
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.4940 ( 5720 PWs) bands (ev):
-42.4183 -42.4183 -42.3957 -42.3957 -11.1953 -11.1953 -2.3630 -2.3630
-1.0153 -1.0153 -0.5108 -0.5108 0.6405 0.6405 5.1818 5.1818
6.4199 6.4199 10.4225 10.4225 11.0218 11.0218
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.6491 ( 5718 PWs) bands (ev):
-42.4169 -42.4169 -42.3967 -42.3967 -11.1462 -11.1462 -2.3294 -2.3294
-1.1995 -1.1995 -0.7808 -0.7808 0.7674 0.7674 4.8287 4.8287
6.7223 6.7223 10.6893 10.6893 11.4034 11.4034
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.8043 ( 5719 PWs) bands (ev):
-42.4172 -42.4172 -42.3964 -42.3964 -11.1563 -11.1563 -2.3151 -2.3151
-1.1902 -1.1902 -0.6992 -0.6992 0.7223 0.7223 4.8914 4.8914
6.6380 6.6380 10.5417 10.5417 11.3994 11.3994
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412-0.4370 ( 5713 PWs) bands (ev):
-42.4193 -42.4193 -42.3950 -42.3950 -11.2205 -11.2205 -2.2903 -2.2903
-0.9846 -0.9846 -0.3399 -0.3399 0.5137 0.5137 5.2878 5.2878
6.3415 6.3415 10.1075 10.1075 10.8743 10.8743
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412-0.2819 ( 5709 PWs) bands (ev):
-42.4220 -42.4220 -42.3930 -42.3930 -11.3068 -11.3068 -2.1274 -2.1274
-0.7754 -0.7754 0.0505 0.0505 0.2784 0.2784 5.3360 5.3360
6.7354 6.7354 9.4476 9.4476 10.4903 10.4903
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412-0.1267 ( 5721 PWs) bands (ev):
-42.4243 -42.4243 -42.3915 -42.3915 -11.3745 -11.3745 -1.8017 -1.8017
-0.9788 -0.9788 0.2490 0.2490 0.4100 0.4100 5.1065 5.1065
7.5225 7.5225 8.8735 8.8735 10.4633 10.4633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1412 0.0285 ( 5722 PWs) bands (ev):
-42.4249 -42.4249 -42.3911 -42.3911 -11.3938 -11.3938 -1.6606 -1.6606
-1.1283 -1.1283 0.3388 0.3388 0.4709 0.4709 5.0517 5.0517
7.7629 7.7629 8.7006 8.7006 10.6743 10.6743
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.2947 ( 5707 PWs) bands (ev):
-42.4183 -42.4183 -42.3964 -42.3964 -11.2553 -11.2553 -2.0987 -2.0987
-1.1963 -1.1963 -0.0673 -0.0673 0.3140 0.3140 5.3167 5.3167
7.3201 7.3201 9.6912 9.6912 10.0057 10.0057
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.4499 ( 5712 PWs) bands (ev):
-42.4160 -42.4160 -42.3980 -42.3980 -11.1869 -11.1869 -2.1977 -2.1977
-1.3372 -1.3372 -0.3082 -0.3082 0.4500 0.4500 5.0948 5.0948
6.9698 6.9698 10.0782 10.0782 10.4812 10.4812
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.6051 ( 5719 PWs) bands (ev):
-42.4145 -42.4145 -42.3991 -42.3991 -11.1450 -11.1450 -2.2139 -2.2139
-1.4257 -1.4257 -0.6814 -0.6814 0.7074 0.7074 4.9789 4.9789
6.9368 6.9368 10.2072 10.2073 11.4975 11.4975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.7602 ( 5715 PWs) bands (ev):
-42.4143 -42.4143 -42.3994 -42.3994 -11.1497 -11.1497 -2.3539 -2.3539
-1.2365 -1.2365 -0.7966 -0.7966 0.8070 0.8070 5.0992 5.0992
6.8709 6.8709 10.5187 10.5187 11.3223 11.3223
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.9154 ( 5718 PWs) bands (ev):
-42.4153 -42.4153 -42.3988 -42.3988 -11.1982 -11.1982 -2.5466 -2.5466
-0.9352 -0.9352 -0.5111 -0.5111 0.7012 0.7012 5.5091 5.5091
6.6330 6.6330 10.6953 10.6953 10.8219 10.8219
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670-0.3260 ( 5700 PWs) bands (ev):
-42.4175 -42.4175 -42.3974 -42.3974 -11.2669 -11.2669 -2.5922 -2.5922
-0.6736 -0.6736 -0.0909 -0.0909 0.4573 0.4573 5.8780 5.8780
6.7627 6.7627 10.1169 10.1169 10.2726 10.2726
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670-0.1708 ( 5717 PWs) bands (ev):
-42.4197 -42.4197 -42.3958 -42.3958 -11.3241 -11.3241 -2.4202 -2.4202
-0.7367 -0.7367 0.1512 0.1512 0.4139 0.4139 5.8205 5.8205
7.5010 7.5010 9.2137 9.2137 10.2038 10.2038
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670-0.0156 ( 5728 PWs) bands (ev):
-42.4209 -42.4209 -42.3948 -42.3948 -11.3440 -11.3440 -2.0828 -2.0828
-1.1342 -1.1342 0.1953 0.1953 0.5006 0.5006 5.7099 5.7099
7.8819 7.8819 8.9254 8.9254 10.4141 10.4141
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2670 0.1396 ( 5714 PWs) bands (ev):
-42.4203 -42.4203 -42.3950 -42.3950 -11.3172 -11.3172 -1.9100 -1.9100
-1.3063 -1.3063 0.0443 0.0443 0.4589 0.4589 5.5433 5.5433
7.7703 7.7703 9.1956 9.1956 10.0510 10.0510
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.4058 ( 5710 PWs) bands (ev):
-42.4137 -42.4137 -42.4002 -42.4002 -11.1668 -11.1668 -2.0267 -2.0267
-1.6361 -1.6361 -0.2282 -0.2282 0.2684 0.2684 4.9720 4.9720
7.8261 7.8261 9.4050 9.4050 10.1903 10.1903
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.5610 ( 5709 PWs) bands (ev):
-42.4133 -42.4133 -42.4002 -42.4002 -11.1441 -11.1441 -2.0498 -2.0498
-1.6708 -1.6708 -0.4279 -0.4279 0.4817 0.4817 4.8727 4.8727
7.3600 7.3600 9.8512 9.8512 10.6613 10.6613
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.7161 ( 5714 PWs) bands (ev):
-42.4136 -42.4136 -42.4001 -42.4001 -11.1562 -11.1562 -2.3021 -2.3021
-1.3598 -1.3598 -0.6119 -0.6119 0.7004 0.7004 5.1333 5.1333
6.9856 6.9856 10.2492 10.2492 11.2408 11.2408
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.8713 ( 5714 PWs) bands (ev):
-42.4137 -42.4137 -42.4005 -42.4005 -11.1957 -11.1957 -2.6410 -2.6410
-0.8821 -0.8821 -0.5394 -0.5394 0.7380 0.7380 5.6300 5.6300
6.7288 6.7288 10.5773 10.5773 11.1556 11.1557
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 1.0265 ( 5710 PWs) bands (ev):
-42.4140 -42.4140 -42.4008 -42.4008 -11.2437 -11.2437 -2.8620 -2.8620
-0.5563 -0.5563 -0.2231 -0.2231 0.5973 0.5973 6.2068 6.2068
6.7743 6.7743 9.9723 9.9723 10.4635 10.4635
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927-0.2149 ( 5703 PWs) bands (ev):
-42.4150 -42.4150 -42.4002 -42.4002 -11.2795 -11.2795 -2.8593 -2.8593
-0.5718 -0.5718 0.0589 0.0589 0.4659 0.4659 6.4288 6.4288
7.3807 7.3807 9.3349 9.3349 9.8662 9.8662
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927-0.0597 ( 5704 PWs) bands (ev):
-42.4160 -42.4160 -42.3992 -42.3992 -11.2870 -11.2870 -2.6272 -2.6272
-0.9113 -0.9113 0.0609 0.0609 0.4743 0.4743 6.4229 6.4229
7.7886 7.7886 9.1286 9.1286 9.9179 9.9179
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.0955 ( 5715 PWs) bands (ev):
-42.4161 -42.4161 -42.3989 -42.3989 -11.2617 -11.2617 -2.2600 -2.2600
-1.3214 -1.3214 -0.1182 -0.1182 0.4423 0.4423 6.0521 6.0521
8.0473 8.0473 9.3283 9.3283 9.8197 9.8197
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.3927 0.2506 ( 5717 PWs) bands (ev):
-42.4149 -42.4149 -42.3994 -42.3994 -11.2140 -11.2140 -2.0245 -2.0245
-1.5497 -1.5497 -0.2624 -0.2624 0.3468 0.3468 5.4500 5.4500
8.2238 8.2238 9.0495 9.0495 10.0712 10.0712
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.3718 ( 5706 PWs) bands (ev):
-42.4150 -42.4150 -42.3986 -42.3986 -11.1479 -11.1479 -1.9045 -1.9045
-1.7250 -1.7250 -0.2666 -0.2666 0.2271 0.2271 4.8159 4.8159
7.5421 7.5421 9.1361 9.1361 10.4111 10.4111
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.2166 ( 5713 PWs) bands (ev):
-42.4164 -42.4164 -42.3974 -42.3974 -11.1789 -11.1789 -2.1457 -2.1457
-1.3758 -1.3758 -0.3488 -0.3488 0.4527 0.4527 5.0083 5.0083
6.8897 6.8897 9.9622 9.9622 10.6040 10.6040
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.0615 ( 5708 PWs) bands (ev):
-42.4169 -42.4169 -42.3975 -42.3975 -11.2215 -11.2215 -2.5293 -2.5293
-0.8515 -0.8515 -0.3738 -0.3738 0.6148 0.6148 5.6037 5.6037
6.5116 6.5116 10.6029 10.6029 10.6073 10.6073
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874 0.0937 ( 5704 PWs) bands (ev):
-42.4160 -42.4160 -42.3989 -42.3989 -11.2554 -11.2554 -2.8735 -2.8735
-0.3931 -0.3931 -0.2877 -0.2877 0.6292 0.6292 6.3409 6.3409
6.5597 6.5597 9.7702 9.7702 10.3222 10.3222
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874 0.2489 ( 5700 PWs) bands (ev):
-42.4146 -42.4146 -42.4006 -42.4006 -11.2668 -11.2668 -3.0304 -3.0304
-0.4930 -0.4930 0.0405 0.0405 0.5565 0.5565 6.6729 6.6729
7.2655 7.2655 8.9833 8.9833 9.8564 9.8564
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.9925 ( 5707 PWs) bands (ev):
-42.4136 -42.4136 -42.4015 -42.4015 -11.2515 -11.2515 -2.9447 -2.9447
-0.7668 -0.7668 -0.0198 -0.0198 0.5253 0.5253 6.8303 6.8303
7.5968 7.5968 8.8996 8.8996 9.9505 9.9505
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.8373 ( 5709 PWs) bands (ev):
-42.4132 -42.4132 -42.4014 -42.4014 -11.2152 -11.2152 -2.6440 -2.6440
-1.1542 -1.1542 -0.2591 -0.2591 0.4490 0.4490 6.3994 6.3994
7.9266 7.9266 9.1910 9.1910 10.2864 10.2864
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.6821 ( 5702 PWs) bands (ev):
-42.4130 -42.4130 -42.4011 -42.4011 -11.1729 -11.1729 -2.2460 -2.2460
-1.5302 -1.5302 -0.4222 -0.4222 0.3310 0.3310 5.7613 5.7613
8.2366 8.2366 8.8101 8.8101 10.7213 10.7213
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.4874-0.5270 ( 5705 PWs) bands (ev):
-42.4135 -42.4135 -42.4001 -42.4001 -11.1454 -11.1454 -1.9567 -1.9567
-1.7480 -1.7480 -0.3736 -0.3736 0.2200 0.2200 5.1352 5.1352
8.2367 8.2367 8.5262 8.5262 10.5551 10.5551
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.2607 ( 5723 PWs) bands (ev):
-42.4202 -42.4202 -42.3939 -42.3939 -11.2115 -11.2115 -1.8716 -1.8716
-1.3201 -1.3201 -0.1730 -0.1730 0.1842 0.1842 5.0016 5.0016
6.6549 6.6549 8.8939 8.8939 10.6574 10.6574
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.1055 ( 5719 PWs) bands (ev):
-42.4214 -42.4214 -42.3933 -42.3933 -11.2680 -11.2680 -2.2203 -2.2203
-0.7960 -0.7960 -0.1563 -0.1563 0.3865 0.3865 5.4170 5.4170
6.2559 6.2559 9.7373 9.7373 10.7229 10.7229
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617 0.0496 ( 5712 PWs) bands (ev):
-42.4209 -42.4209 -42.3943 -42.3943 -11.2999 -11.2999 -2.6344 -2.6344
-0.2772 -0.2772 -0.1932 -0.1932 0.5309 0.5309 6.0005 6.0005
6.4893 6.4893 9.6794 9.6794 9.8881 9.8881
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617 0.2048 ( 5707 PWs) bands (ev):
-42.4190 -42.4190 -42.3964 -42.3964 -11.2943 -11.2943 -2.9252 -2.9252
-0.4394 -0.4394 0.1224 0.1224 0.5852 0.5852 6.4481 6.4481
7.2358 7.2358 8.8082 8.8082 9.5722 9.5722
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617 0.3600 ( 5702 PWs) bands (ev):
-42.4165 -42.4165 -42.3985 -42.3985 -11.2548 -11.2548 -2.9937 -2.9937
-0.6947 -0.6947 -0.0306 -0.0306 0.6473 0.6473 6.8335 6.8335
7.3242 7.3242 8.7200 8.7200 9.8713 9.8713
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.8814 ( 5690 PWs) bands (ev):
-42.4148 -42.4148 -42.3997 -42.3997 -11.1983 -11.1983 -2.8221 -2.8221
-0.9950 -0.9950 -0.3993 -0.3993 0.5900 0.5900 6.3420 6.3420
7.6207 7.6207 9.2217 9.2217 10.6132 10.6132
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.7262 ( 5697 PWs) bands (ev):
-42.4144 -42.4144 -42.3994 -42.3994 -11.1495 -11.1495 -2.4649 -2.4649
-1.3681 -1.3681 -0.5873 -0.5873 0.4230 0.4230 5.8363 5.8363
7.7611 7.7611 9.0460 9.0460 11.4397 11.4397
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.5711 ( 5710 PWs) bands (ev):
-42.4156 -42.4156 -42.3979 -42.3979 -11.1322 -11.1322 -2.0508 -2.0508
-1.6442 -1.6442 -0.5359 -0.5359 0.2439 0.2439 5.4474 5.4474
7.6289 7.6289 8.3326 8.3326 11.1857 11.1857
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.3617-0.4159 ( 5710 PWs) bands (ev):
-42.4178 -42.4178 -42.3958 -42.3958 -11.1569 -11.1569 -1.7606 -1.7606
-1.6772 -1.6772 -0.3267 -0.3267 0.1213 0.1213 5.0686 5.0686
7.4007 7.4007 8.0236 8.0236 10.7794 10.7794
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360-0.1496 ( 5733 PWs) bands (ev):
-42.4248 -42.4248 -42.3902 -42.3902 -11.3151 -11.3151 -1.7831 -1.7831
-0.8036 -0.8036 -0.0010 -0.0010 0.1767 0.1767 5.0999 5.0999
6.2813 6.2813 8.8781 8.8781 10.8328 10.8328
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360 0.0055 ( 5727 PWs) bands (ev):
-42.4251 -42.4251 -42.3905 -42.3905 -11.3560 -11.3560 -2.2246 -2.2246
-0.2180 -0.2180 -0.0457 -0.0457 0.3692 0.3692 5.2970 5.2970
6.7170 6.7170 9.1880 9.1880 10.0225 10.0225
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360 0.1607 ( 5711 PWs) bands (ev):
-42.4235 -42.4235 -42.3921 -42.3921 -11.3464 -11.3464 -2.6162 -2.6162
-0.3116 -0.3116 0.2543 0.2543 0.4572 0.4572 5.8110 5.8110
7.3123 7.3123 8.9430 8.9430 9.2030 9.2030
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360 0.3159 ( 5701 PWs) bands (ev):
-42.4208 -42.4208 -42.3944 -42.3944 -11.2912 -11.2912 -2.8248 -2.8248
-0.5902 -0.5902 0.0257 0.0257 0.6939 0.6939 6.4636 6.4636
7.0022 7.0022 8.8327 8.8327 9.5994 9.5994
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360 0.4710 ( 5712 PWs) bands (ev):
-42.4183 -42.4183 -42.3962 -42.3962 -11.2143 -11.2143 -2.8019 -2.8019
-0.8219 -0.8219 -0.4715 -0.4715 0.7477 0.7477 6.0825 6.0825
7.0872 7.0872 9.3807 9.3807 10.5575 10.5575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360-0.7703 ( 5706 PWs) bands (ev):
-42.4171 -42.4171 -42.3967 -42.3967 -11.1502 -11.1502 -2.5668 -2.5668
-1.1293 -1.1293 -0.7529 -0.7529 0.6128 0.6128 5.5129 5.5129
7.2999 7.2999 9.5398 9.5398 11.7965 11.7965
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360-0.6151 ( 5711 PWs) bands (ev):
-42.4178 -42.4178 -42.3957 -42.3957 -11.1305 -11.1305 -2.1989 -2.1989
-1.4286 -1.4286 -0.6815 -0.6815 0.3913 0.3913 5.3753 5.3753
6.9958 6.9958 8.7917 8.7917 11.6724 11.6724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360-0.4600 ( 5723 PWs) bands (ev):
-42.4201 -42.4201 -42.3936 -42.3936 -11.1665 -11.1665 -1.7994 -1.7994
-1.4909 -1.4909 -0.4456 -0.4456 0.1676 0.1676 5.4456 5.4456
6.5471 6.5471 7.9493 7.9493 11.1227 11.1227
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.2360-0.3048 ( 5734 PWs) bands (ev):
-42.4228 -42.4228 -42.3914 -42.3914 -11.2404 -11.2404 -1.5190 -1.5190
-1.3472 -1.3472 -0.1615 -0.1615 0.0553 0.0553 5.2384 5.2384
6.3229 6.3229 8.0306 8.0306 10.8483 10.8483
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102-0.0385 ( 5713 PWs) bands (ev):
-42.4273 -42.4273 -42.3885 -42.3885 -11.3968 -11.3968 -1.7721 -1.7721
-0.4747 -0.4747 0.1431 0.1431 0.3272 0.3272 4.7591 4.7591
7.0220 7.0220 8.7891 8.7891 10.3289 10.3290
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102 0.1166 ( 5711 PWs) bands (ev):
-42.4264 -42.4264 -42.3896 -42.3896 -11.3943 -11.3943 -2.2317 -2.2317
-0.0563 -0.0563 0.0863 0.0863 0.3903 0.3903 5.1368 5.1368
7.4087 7.4087 8.7756 8.7756 9.5814 9.5814
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102 0.2718 ( 5717 PWs) bands (ev):
-42.4239 -42.4239 -42.3916 -42.3916 -11.3363 -11.3363 -2.5506 -2.5506
-0.3612 -0.3612 0.0719 0.0719 0.5562 0.5562 5.7993 5.7993
6.8842 6.8842 9.1621 9.1621 9.4299 9.4299
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102 0.4270 ( 5728 PWs) bands (ev):
-42.4210 -42.4210 -42.3937 -42.3937 -11.2475 -11.2475 -2.6610 -2.6610
-0.6220 -0.6220 -0.4371 -0.4371 0.7597 0.7597 5.8596 5.8596
6.4798 6.4798 9.6668 9.6668 10.3364 10.3364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102 0.5821 ( 5718 PWs) bands (ev):
-42.4191 -42.4191 -42.3949 -42.3949 -11.1679 -11.1679 -2.5651 -2.5651
-0.9470 -0.9470 -0.7458 -0.7458 0.7352 0.7352 5.1342 5.1342
6.8821 6.8821 10.0578 10.0578 11.6431 11.6431
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102-0.6592 ( 5730 PWs) bands (ev):
-42.4190 -42.4190 -42.3945 -42.3945 -11.1366 -11.1366 -2.3213 -2.3213
-1.2512 -1.2512 -0.7021 -0.7021 0.5616 0.5616 4.9162 4.9162
6.7667 6.7667 9.6850 9.6850 11.9498 11.9498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102-0.5040 ( 5732 PWs) bands (ev):
-42.4208 -42.4208 -42.3929 -42.3929 -11.1707 -11.1707 -1.9992 -1.9992
-1.2784 -1.2784 -0.4938 -0.4938 0.3194 0.3194 5.2252 5.2252
6.1806 6.1806 8.7369 8.7369 11.3177 11.3177
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102-0.3489 ( 5745 PWs) bands (ev):
-42.4237 -42.4237 -42.3907 -42.3907 -11.2529 -11.2529 -1.6005 -1.6005
-1.1718 -1.1718 -0.1844 -0.1844 0.0945 0.0945 5.4163 5.4163
5.9189 5.9189 8.1719 8.1719 10.9437 10.9437
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1102-0.1937 ( 5736 PWs) bands (ev):
-42.4262 -42.4262 -42.3890 -42.3890 -11.3420 -11.3420 -1.3534 -1.3534
-1.0436 -1.0436 0.0871 0.0871 0.1107 0.1107 4.8658 4.8658
6.5232 6.5232 8.4373 8.4373 10.8717 10.8717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310 0.1451 ( 5709 PWs) bands (ev):
-42.4217 -42.4217 -42.3940 -42.3940 -11.3480 -11.3480 -2.5844 -2.5844
-0.1758 -0.1758 0.2250 0.2250 0.2756 0.2756 5.7219 5.7219
7.3839 7.3839 9.0613 9.0613 9.7219 9.7219
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310 0.3003 ( 5705 PWs) bands (ev):
-42.4193 -42.4193 -42.3960 -42.3960 -11.2994 -11.2994 -2.7943 -2.7943
-0.2402 -0.2402 -0.0714 -0.0714 0.5133 0.5133 6.1783 6.1783
6.7871 6.7871 9.4628 9.4628 9.7704 9.7704
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310 0.4554 ( 5717 PWs) bands (ev):
-42.4169 -42.4169 -42.3977 -42.3977 -11.2273 -11.2273 -2.7628 -2.7628
-0.6598 -0.6598 -0.4160 -0.4160 0.7135 0.7135 5.8809 5.8809
6.7085 6.7085 9.9060 9.9060 10.7463 10.7463
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310 0.6106 ( 5712 PWs) bands (ev):
-42.4155 -42.4155 -42.3984 -42.3984 -11.1638 -11.1638 -2.5186 -2.5186
-1.1991 -1.1991 -0.5528 -0.5528 0.6935 0.6935 5.2453 5.2453
7.0991 7.0991 10.0310 10.0310 11.6558 11.6558
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310 0.7658 ( 5715 PWs) bands (ev):
-42.4157 -42.4157 -42.3978 -42.3978 -11.1396 -11.1396 -2.1805 -2.1805
-1.5387 -1.5387 -0.5080 -0.5080 0.5108 0.5108 4.9582 4.9582
7.1220 7.1220 9.6044 9.6044 11.3874 11.3874
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310-0.4756 ( 5714 PWs) bands (ev):
-42.4175 -42.4175 -42.3962 -42.3962 -11.1680 -11.1680 -1.9297 -1.9297
-1.5384 -1.5384 -0.2713 -0.2713 0.2419 0.2419 4.8877 4.8877
7.0411 7.0411 9.0552 9.0552 10.6253 10.6253
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310-0.3204 ( 5718 PWs) bands (ev):
-42.4201 -42.4201 -42.3942 -42.3942 -11.2353 -11.2353 -1.6707 -1.6707
-1.4471 -1.4471 -0.0521 -0.0521 0.1056 0.1056 4.9111 4.9111
7.1958 7.1958 8.6970 8.6970 10.2787 10.2787
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310-0.1652 ( 5723 PWs) bands (ev):
-42.4222 -42.4222 -42.3928 -42.3928 -11.3080 -11.3080 -1.7231 -1.7231
-1.1927 -1.1927 0.0206 0.0206 0.2893 0.2893 5.0876 5.0876
7.1815 7.1815 9.0378 9.0378 10.2887 10.2887
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.0310-0.0101 ( 5717 PWs) bands (ev):
-42.4229 -42.4229 -42.3927 -42.3927 -11.3518 -11.3518 -2.1792 -2.1792
-0.6422 -0.6422 0.2094 0.2094 0.3284 0.3284 5.3726 5.3726
7.2710 7.2710 9.1109 9.1109 10.3418 10.3418
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.2562 ( 5702 PWs) bands (ev):
-42.4177 -42.4177 -42.3975 -42.3975 -11.2937 -11.2937 -2.6707 -2.6707
-0.5294 -0.5294 0.0470 0.0470 0.4108 0.4108 6.0338 6.0338
7.0771 7.0771 9.6483 9.6483 10.0696 10.0696
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.4113 ( 5705 PWs) bands (ev):
-42.4155 -42.4155 -42.3990 -42.3990 -11.2317 -11.2317 -2.6905 -2.6905
-0.6963 -0.6963 -0.3318 -0.3318 0.6244 0.6244 5.8917 5.8917
6.5807 6.5807 10.3585 10.3585 10.7522 10.7522
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.5665 ( 5707 PWs) bands (ev):
-42.4142 -42.4142 -42.3998 -42.3998 -11.1719 -11.1719 -2.5028 -2.5028
-1.0686 -1.0686 -0.6686 -0.6686 0.7804 0.7804 5.3354 5.3354
6.8037 6.8037 10.6419 10.6419 11.0851 11.0851
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.7217 ( 5718 PWs) bands (ev):
-42.4138 -42.4138 -42.3997 -42.3997 -11.1420 -11.1420 -2.2428 -2.2428
-1.4338 -1.4338 -0.7025 -0.7025 0.7336 0.7336 5.0103 5.0103
7.0162 7.0162 10.1905 10.1905 11.5693 11.5693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.8769 ( 5704 PWs) bands (ev):
-42.4147 -42.4147 -42.3990 -42.3990 -11.1574 -11.1574 -2.1268 -2.1268
-1.5163 -1.5163 -0.4311 -0.4311 0.5079 0.5079 4.9442 4.9442
7.1036 7.1036 9.9816 9.9816 10.7154 10.7154
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567-0.3645 ( 5705 PWs) bands (ev):
-42.4166 -42.4166 -42.3976 -42.3976 -11.2112 -11.2112 -2.0687 -2.0687
-1.3775 -1.3775 -0.1336 -0.1336 0.2776 0.2776 5.0955 5.0955
7.3596 7.3596 9.8234 9.8234 9.9179 9.9179
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567-0.2093 ( 5718 PWs) bands (ev):
-42.4188 -42.4188 -42.3961 -42.3961 -11.2773 -11.2773 -1.9175 -1.9175
-1.3660 -1.3660 -0.0848 -0.0848 0.3896 0.3896 5.4080 5.4080
7.7359 7.7359 9.3725 9.3725 9.8740 9.8740
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567-0.0542 ( 5709 PWs) bands (ev):
-42.4200 -42.4200 -42.3954 -42.3954 -11.3239 -11.3239 -2.0496 -2.0496
-1.2255 -1.2255 0.0977 0.0977 0.4839 0.4839 5.7238 5.7238
7.8421 7.8421 9.1153 9.1153 10.1498 10.1498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.1567 0.1010 ( 5720 PWs) bands (ev):
-42.4196 -42.4196 -42.3960 -42.3960 -11.3300 -11.3300 -2.4257 -2.4257
-0.7933 -0.7933 0.1850 0.1850 0.4504 0.4504 5.9122 5.9122
7.7067 7.7067 9.0383 9.0383 10.1958 10.1958
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.3673 ( 5695 PWs) bands (ev):
-42.4139 -42.4139 -42.4005 -42.4005 -11.2116 -11.2116 -2.5676 -2.5676
-1.0681 -1.0681 -0.2377 -0.2377 0.5105 0.5105 5.6944 5.6944
7.2469 7.2469 9.8790 9.8790 10.8011 10.8011
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.5224 ( 5704 PWs) bands (ev):
-42.4134 -42.4134 -42.4004 -42.4004 -11.1655 -11.1655 -2.4326 -2.4326
-1.2291 -1.2291 -0.5917 -0.5917 0.7264 0.7264 5.2758 5.2758
6.9622 6.9622 10.3433 10.3433 11.2399 11.2399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.6776 ( 5720 PWs) bands (ev):
-42.4134 -42.4134 -42.4001 -42.4001 -11.1412 -11.1412 -2.2729 -2.2729
-1.2948 -1.2948 -0.9038 -0.9038 0.8368 0.8368 5.0854 5.0854
6.9048 6.9048 10.4210 10.4210 11.5310 11.5310
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.8328 ( 5717 PWs) bands (ev):
-42.4133 -42.4133 -42.4003 -42.4003 -11.1497 -11.1497 -2.2965 -2.2965
-1.3839 -1.3839 -0.6619 -0.6619 0.7295 0.7295 5.1070 5.1070
7.0224 7.0224 10.2264 10.2264 11.3838 11.3839
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.9879 ( 5701 PWs) bands (ev):
-42.4136 -42.4136 -42.4004 -42.4004 -11.1876 -11.1876 -2.4135 -2.4135
-1.2784 -1.2784 -0.2994 -0.2994 0.4952 0.4952 5.3970 5.3970
7.3190 7.3190 9.8244 9.8244 10.9336 10.9336
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825-0.2534 ( 5718 PWs) bands (ev):
-42.4149 -42.4149 -42.3998 -42.3998 -11.2375 -11.2375 -2.4121 -2.4121
-1.1982 -1.1982 -0.1683 -0.1683 0.4215 0.4215 5.9279 5.9279
7.7878 7.7878 9.4716 9.4716 10.1344 10.1344
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825-0.0982 ( 5710 PWs) bands (ev):
-42.4161 -42.4161 -42.3990 -42.3990 -11.2756 -11.2756 -2.3077 -2.3077
-1.3545 -1.3545 -0.0358 -0.0358 0.4679 0.4679 6.4101 6.4101
8.1811 8.1811 9.1089 9.1089 9.7980 9.7980
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.0569 ( 5717 PWs) bands (ev):
-42.4163 -42.4163 -42.3990 -42.3990 -11.2837 -11.2837 -2.3597 -2.3597
-1.3136 -1.3136 0.0210 0.0210 0.4790 0.4790 6.5255 6.5255
8.1660 8.1660 8.9954 8.9954 9.8845 9.8845
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2825 0.2121 ( 5708 PWs) bands (ev):
-42.4152 -42.4152 -42.3997 -42.3997 -11.2583 -11.2583 -2.5304 -2.5304
-1.0653 -1.0653 -0.0849 -0.0849 0.4522 0.4522 6.2134 6.2134
7.7551 7.7551 9.4485 9.4485 9.9401 9.9401
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.4784 ( 5715 PWs) bands (ev):
-42.4142 -42.4142 -42.3995 -42.3995 -11.1495 -11.1495 -2.3182 -2.3182
-1.4696 -1.4696 -0.4727 -0.4727 0.5480 0.5480 5.1445 5.1445
7.3393 7.3393 9.6751 9.6751 11.4373 11.4373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.6335 ( 5726 PWs) bands (ev):
-42.4152 -42.4152 -42.3983 -42.3983 -11.1414 -11.1414 -2.2567 -2.2567
-1.3713 -1.3713 -0.7312 -0.7312 0.7394 0.7394 4.9241 4.9241
6.8919 6.8919 10.2998 10.2998 11.6975 11.6975
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.7887 ( 5714 PWs) bands (ev):
-42.4154 -42.4154 -42.3983 -42.3983 -11.1544 -11.1544 -2.3866 -2.3866
-1.1825 -1.1825 -0.7589 -0.7589 0.7912 0.7912 5.0599 5.0599
6.8088 6.8088 10.5888 10.5888 11.2810 11.2810
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.9439 ( 5708 PWs) bands (ev):
-42.4145 -42.4145 -42.3996 -42.3996 -11.1819 -11.1819 -2.6152 -2.6152
-1.0878 -1.0878 -0.4643 -0.4643 0.6800 0.6800 5.4914 5.4914
7.1219 7.1219 9.9888 9.9888 11.5055 11.5055
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 1.0990 ( 5704 PWs) bands (ev):
-42.4134 -42.4134 -42.4012 -42.4012 -11.2122 -11.2122 -2.7564 -2.7564
-1.0107 -1.0107 -0.2760 -0.2760 0.5297 0.5297 6.2525 6.2525
7.6258 7.6258 9.3589 9.3589 10.5237 10.5237
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082-0.1423 ( 5709 PWs) bands (ev):
-42.4131 -42.4131 -42.4017 -42.4017 -11.2319 -11.2319 -2.7249 -2.7249
-1.1657 -1.1657 -0.1311 -0.1311 0.4211 0.4211 7.0538 7.0538
8.1306 8.1306 8.8092 8.8092 9.9405 9.9405
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.0128 ( 5705 PWs) bands (ev):
-42.4132 -42.4132 -42.4017 -42.4017 -11.2309 -11.2309 -2.5845 -2.5845
-1.3708 -1.3708 -0.1343 -0.1343 0.3671 0.3671 7.2599 7.2599
8.4353 8.4353 8.6821 8.6821 9.8374 9.8374
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.1680 ( 5711 PWs) bands (ev):
-42.4130 -42.4130 -42.4016 -42.4016 -11.2087 -11.2087 -2.4919 -2.4919
-1.3839 -1.3839 -0.3074 -0.3074 0.3652 0.3652 6.6960 6.6960
8.4257 8.4257 8.8166 8.8166 10.0921 10.0921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4082 0.3232 ( 5708 PWs) bands (ev):
-42.4131 -42.4131 -42.4010 -42.4010 -11.1761 -11.1761 -2.4368 -2.4368
-1.3736 -1.3736 -0.4023 -0.4023 0.4079 0.4079 5.8171 5.8171
7.9176 7.9176 9.1460 9.1460 10.9388 10.9389
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.2993 ( 5722 PWs) bands (ev):
-42.4178 -42.4178 -42.3957 -42.3957 -11.1469 -11.1469 -2.1740 -2.1740
-1.4037 -1.4037 -0.5380 -0.5380 0.5198 0.5198 4.8677 4.8677
6.7391 6.7391 9.6972 9.6972 11.4653 11.4653
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.1441 ( 5712 PWs) bands (ev):
-42.4187 -42.4187 -42.3951 -42.3951 -11.1751 -11.1751 -2.3439 -2.3439
-1.0699 -1.0699 -0.6057 -0.6057 0.6764 0.6764 4.9319 4.9319
6.4612 6.4612 10.5322 10.5322 11.2148 11.2148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719 0.0111 ( 5721 PWs) bands (ev):
-42.4181 -42.4181 -42.3962 -42.3962 -11.2033 -11.2033 -2.6271 -2.6271
-0.8262 -0.8262 -0.5467 -0.5467 0.7466 0.7466 5.4410 5.4410
6.6980 6.6980 10.1307 10.1307 11.0437 11.0437
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719 0.1662 ( 5698 PWs) bands (ev):
-42.4163 -42.4163 -42.3983 -42.3983 -11.2193 -11.2193 -2.8756 -2.8756
-0.8307 -0.8307 -0.3344 -0.3344 0.6848 0.6848 6.3165 6.3165
7.2801 7.2801 9.2514 9.2514 10.4494 10.4494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719 0.3214 ( 5709 PWs) bands (ev):
-42.4143 -42.4143 -42.4005 -42.4005 -11.2173 -11.2173 -2.9600 -2.9600
-1.0115 -1.0115 -0.1446 -0.1446 0.4931 0.4931 7.3341 7.3341
7.9082 7.9082 8.5179 8.5179 9.9958 9.9958
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.9199 ( 5707 PWs) bands (ev):
-42.4130 -42.4130 -42.4017 -42.4017 -11.1977 -11.1977 -2.8556 -2.8556
-1.2098 -1.2098 -0.2264 -0.2264 0.3247 0.3247 7.6561 7.6561
8.2607 8.2607 8.5287 8.5287 10.0398 10.0398
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.7648 ( 5701 PWs) bands (ev):
-42.4128 -42.4128 -42.4014 -42.4014 -11.1679 -11.1679 -2.6313 -2.6313
-1.3391 -1.3391 -0.5112 -0.5112 0.2573 0.2573 7.1889 7.1889
8.2926 8.2926 8.7165 8.7165 10.4044 10.4044
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.6096 ( 5692 PWs) bands (ev):
-42.4139 -42.4139 -42.3999 -42.3999 -11.1417 -11.1417 -2.3941 -2.3941
-1.4341 -1.4341 -0.6676 -0.6676 0.2779 0.2779 6.3197 6.3197
8.0174 8.0174 8.5308 8.5308 11.2599 11.2599
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.4719-0.4544 ( 5713 PWs) bands (ev):
-42.4159 -42.4159 -42.3977 -42.3977 -11.1331 -11.1331 -2.2015 -2.2015
-1.5417 -1.5417 -0.5707 -0.5707 0.3686 0.3686 5.3711 5.3711
7.3872 7.3872 8.8705 8.8705 11.4757 11.4757
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.1882 ( 5724 PWs) bands (ev):
-42.4216 -42.4216 -42.3925 -42.3925 -11.2056 -11.2056 -2.1586 -2.1586
-1.0116 -1.0116 -0.4107 -0.4107 0.4597 0.4597 5.0387 5.0387
6.0329 6.0329 9.6921 9.6921 11.3143 11.3143
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.0330 ( 5722 PWs) bands (ev):
-42.4217 -42.4217 -42.3929 -42.3929 -11.2449 -11.2449 -2.4669 -2.4669
-0.6132 -0.6132 -0.4705 -0.4705 0.6573 0.6573 5.4708 5.4708
6.1405 6.1405 10.2268 10.2268 10.4074 10.4074
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462 0.1222 ( 5702 PWs) bands (ev):
-42.4201 -42.4201 -42.3948 -42.3948 -11.2578 -11.2578 -2.7928 -2.7928
-0.6729 -0.6729 -0.2447 -0.2447 0.7563 0.7563 6.3575 6.3575
6.6887 6.6887 9.2229 9.2229 10.0640 10.0640
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462 0.2773 ( 5707 PWs) bands (ev):
-42.4177 -42.4177 -42.3973 -42.3973 -11.2402 -11.2402 -2.9843 -2.9843
-0.9072 -0.9072 -0.0514 -0.0514 0.6506 0.6506 7.2773 7.2773
7.5759 7.5759 8.3238 8.3238 9.7060 9.7060
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462 0.4325 ( 5696 PWs) bands (ev):
-42.4155 -42.4155 -42.3992 -42.3992 -11.2001 -11.2001 -2.9697 -2.9697
-1.0828 -1.0828 -0.2319 -0.2319 0.4753 0.4753 7.5166 7.5166
7.9508 7.9508 8.4857 8.4857 9.9724 9.9724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.8088 ( 5683 PWs) bands (ev):
-42.4145 -42.4145 -42.3996 -42.3996 -11.1543 -11.1543 -2.7610 -2.7610
-1.1602 -1.1602 -0.6695 -0.6695 0.3272 0.3272 7.0602 7.0602
8.1356 8.1356 8.7523 8.7523 10.6776 10.6776
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.6537 ( 5690 PWs) bands (ev):
-42.4153 -42.4153 -42.3984 -42.3984 -11.1237 -11.1237 -2.4333 -2.4333
-1.2847 -1.2847 -0.9043 -0.9043 0.2323 0.2323 6.7472 6.7472
7.8034 7.8034 8.0759 8.0759 11.7128 11.7128
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.4985 ( 5704 PWs) bands (ev):
-42.4174 -42.4174 -42.3961 -42.3961 -11.1244 -11.1244 -2.1052 -2.1052
-1.4942 -1.4942 -0.7424 -0.7424 0.2331 0.2331 6.0040 6.0040
7.2019 7.2019 7.8373 7.8373 11.5642 11.5642
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.3462-0.3433 ( 5728 PWs) bands (ev):
-42.4199 -42.4199 -42.3937 -42.3937 -11.1574 -11.1574 -2.0001 -2.0001
-1.3819 -1.3819 -0.5164 -0.5164 0.3095 0.3095 5.2323 5.2323
6.4369 6.4369 8.6304 8.6304 11.3220 11.3220
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205-0.0771 ( 5736 PWs) bands (ev):
-42.4238 -42.4238 -42.3910 -42.3910 -11.2880 -11.2880 -2.2080 -2.2080
-0.5516 -0.5516 -0.2607 -0.2607 0.4469 0.4469 5.5876 5.5876
5.7555 5.7555 9.6290 9.6290 10.5658 10.5658
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205 0.0781 ( 5714 PWs) bands (ev):
-42.4229 -42.4229 -42.3923 -42.3923 -11.3084 -11.3084 -2.5981 -2.5981
-0.4435 -0.4435 -0.0979 -0.0979 0.6423 0.6423 6.0120 6.0120
6.5022 6.5022 9.3690 9.3690 9.6777 9.6777
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205 0.2333 ( 5696 PWs) bands (ev):
-42.4206 -42.4206 -42.3946 -42.3946 -11.2867 -11.2867 -2.8783 -2.8783
-0.7055 -0.7055 0.1032 0.1032 0.7040 0.7040 6.6753 6.6753
7.4362 7.4362 8.3995 8.3995 9.4374 9.4374
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205 0.3884 ( 5699 PWs) bands (ev):
-42.4180 -42.4180 -42.3969 -42.3969 -11.2330 -11.2330 -2.9519 -2.9519
-0.9223 -0.9223 -0.1482 -0.1482 0.6762 0.6762 7.1684 7.1684
7.3583 7.3583 8.5724 8.5724 9.8435 9.8435
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205 0.5436 ( 5693 PWs) bands (ev):
-42.4163 -42.4163 -42.3980 -42.3980 -11.1703 -11.1703 -2.8013 -2.8013
-1.0233 -1.0233 -0.6646 -0.6646 0.5465 0.5465 6.5048 6.5048
7.7287 7.7287 9.0846 9.0846 10.7565 10.7565
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205-0.6978 ( 5700 PWs) bands (ev):
-42.4162 -42.4162 -42.3974 -42.3974 -11.1271 -11.1271 -2.4734 -2.4734
-1.1905 -1.1905 -0.9402 -0.9402 0.3637 0.3637 6.1909 6.1909
7.5787 7.5787 8.6266 8.6266 11.9796 11.9796
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205-0.5426 ( 5707 PWs) bands (ev):
-42.4179 -42.4179 -42.3955 -42.3955 -11.1257 -11.1257 -2.0625 -2.0625
-1.4821 -1.4821 -0.7564 -0.7564 0.2167 0.2167 6.1521 6.1521
6.9774 6.9774 7.6665 7.6665 11.5567 11.5568
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205-0.3874 ( 5728 PWs) bands (ev):
-42.4206 -42.4206 -42.3931 -42.3931 -11.1681 -11.1681 -1.7709 -1.7709
-1.4692 -1.4692 -0.4890 -0.4890 0.1597 0.1597 5.7509 5.7509
6.2474 6.2474 7.7719 7.7719 11.1876 11.1876
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2205-0.2323 ( 5728 PWs) bands (ev):
-42.4229 -42.4229 -42.3913 -42.3913 -11.2329 -11.2329 -1.8804 -1.8804
-1.0541 -1.0541 -0.2784 -0.2784 0.2392 0.2392 5.4310 5.4310
5.7141 5.7141 8.7657 8.7657 11.0789 11.0789
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947 0.0340 ( 5714 PWs) bands (ev):
-42.4239 -42.4239 -42.3916 -42.3916 -11.3457 -11.3457 -2.3823 -2.3823
-0.1943 -0.1943 -0.0382 -0.0382 0.3973 0.3973 5.5033 5.5033
6.7898 6.7898 9.2654 9.2654 9.8872 9.8872
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947 0.1892 ( 5702 PWs) bands (ev):
-42.4221 -42.4221 -42.3935 -42.3935 -11.3305 -11.3305 -2.7356 -2.7356
-0.3407 -0.3407 0.2377 0.2377 0.4879 0.4879 6.0255 6.0255
7.3283 7.3283 8.8782 8.8782 9.2734 9.2734
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947 0.3443 ( 5701 PWs) bands (ev):
-42.4194 -42.4194 -42.3957 -42.3957 -11.2743 -11.2743 -2.8836 -2.8836
-0.6132 -0.6132 -0.0457 -0.0457 0.7000 0.7000 6.5871 6.5871
6.9505 6.9505 8.9035 8.9035 9.7823 9.7823
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947 0.4995 ( 5702 PWs) bands (ev):
-42.4171 -42.4171 -42.3973 -42.3973 -11.2016 -11.2016 -2.7937 -2.7937
-0.8857 -0.8857 -0.4981 -0.4981 0.7115 0.7115 6.0103 6.0103
7.2373 7.2373 9.4417 9.4417 10.7518 10.7518
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947 0.6547 ( 5710 PWs) bands (ev):
-42.4163 -42.4163 -42.3974 -42.3974 -11.1451 -11.1451 -2.5013 -2.5013
-1.2595 -1.2595 -0.6811 -0.6811 0.5537 0.5537 5.5083 5.5083
7.3831 7.3831 9.4070 9.4070 11.8494 11.8495
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947-0.5867 ( 5713 PWs) bands (ev):
-42.4173 -42.4173 -42.3961 -42.3961 -11.1329 -11.1329 -2.1068 -2.1068
-1.5266 -1.5266 -0.5933 -0.5933 0.3292 0.3292 5.3530 5.3530
7.0849 7.0849 8.6219 8.6219 11.4536 11.4536
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947-0.4315 ( 5715 PWs) bands (ev):
-42.4197 -42.4197 -42.3940 -42.3940 -11.1726 -11.1726 -1.7257 -1.7257
-1.5564 -1.5564 -0.3527 -0.3527 0.1218 0.1218 5.2461 5.2461
6.8465 6.8465 7.9182 7.9182 10.9453 10.9453
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947-0.2763 ( 5732 PWs) bands (ev):
-42.4224 -42.4224 -42.3919 -42.3919 -11.2445 -11.2445 -1.6122 -1.6122
-1.2985 -1.2985 -0.0976 -0.0976 0.0625 0.0625 5.0901 5.0901
6.5110 6.5110 8.3001 8.3001 10.7341 10.7342
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.0947-0.1212 ( 5733 PWs) bands (ev):
-42.4241 -42.4241 -42.3910 -42.3910 -11.3127 -11.3127 -1.9373 -1.9373
-0.7463 -0.7463 0.0038 0.0038 0.2277 0.2277 5.1780 5.1780
6.3700 6.3700 9.1464 9.1464 10.7183 10.7183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.2176 ( 5704 PWs) bands (ev):
-42.4155 -42.4155 -42.3998 -42.3998 -11.2935 -11.2935 -3.0104 -3.0104
-0.1630 -0.1630 0.1686 0.1686 0.3588 0.3588 6.3947 6.3947
7.2254 7.2254 9.3600 9.3600 9.4820 9.4820
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.3728 ( 5706 PWs) bands (ev):
-42.4142 -42.4142 -42.4009 -42.4009 -11.2657 -11.2657 -2.9952 -2.9952
-0.3393 -0.3393 -0.0886 -0.0886 0.5531 0.5531 6.5168 6.5168
6.8629 6.8629 9.5141 9.5142 9.9898 9.9898
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.5280 ( 5701 PWs) bands (ev):
-42.4136 -42.4136 -42.4009 -42.4009 -11.2182 -11.2182 -2.7350 -2.7350
-0.8789 -0.8789 -0.2657 -0.2657 0.5923 0.5923 5.9028 5.9028
7.1024 7.1024 9.9070 9.9070 10.8493 10.8493
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.6831 ( 5705 PWs) bands (ev):
-42.4133 -42.4133 -42.4006 -42.4006 -11.1709 -11.1709 -2.3134 -2.3134
-1.4339 -1.4339 -0.3258 -0.3258 0.4498 0.4498 5.2713 5.2713
7.5133 7.5133 9.5990 9.5990 10.9581 10.9581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.8383 ( 5698 PWs) bands (ev):
-42.4134 -42.4134 -42.4002 -42.4002 -11.1467 -11.1467 -1.9051 -1.9051
-1.7820 -1.7820 -0.2387 -0.2387 0.2143 0.2143 4.8141 4.8141
7.8841 7.8841 9.2325 9.2325 10.1811 10.1811
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465-0.4030 ( 5702 PWs) bands (ev):
-42.4145 -42.4145 -42.3992 -42.3992 -11.1593 -11.1593 -1.8257 -1.8257
-1.7237 -1.7237 -0.0932 -0.0932 0.0473 0.0473 4.6747 4.6747
8.2165 8.2165 8.9032 8.9032 9.7077 9.7077
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465-0.2479 ( 5714 PWs) bands (ev):
-42.4161 -42.4161 -42.3980 -42.3980 -11.2030 -11.2030 -1.9243 -1.9243
-1.5332 -1.5332 -0.1465 -0.1465 0.2277 0.2277 4.9835 4.9835
7.7346 7.7346 9.4491 9.4491 9.7863 9.7863
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465-0.0927 ( 5705 PWs) bands (ev):
-42.4172 -42.4172 -42.3976 -42.3976 -11.2549 -11.2549 -2.3555 -2.3555
-1.0224 -1.0224 -0.0693 -0.0693 0.3790 0.3790 5.5991 5.5991
7.2069 7.2069 9.9904 9.9904 10.0809 10.0809
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.0465 0.0625 ( 5712 PWs) bands (ev):
-42.4169 -42.4169 -42.3984 -42.3984 -11.2898 -11.2898 -2.7743 -2.7743
-0.4454 -0.4454 0.0372 0.0372 0.4286 0.4286 6.1673 6.1673
7.0647 7.0647 9.6500 9.6500 9.9472 9.9472
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.3287 ( 5707 PWs) bands (ev):
-42.4140 -42.4140 -42.4010 -42.4010 -11.2607 -11.2607 -2.9676 -2.9676
-0.4074 -0.4074 -0.1072 -0.1072 0.5587 0.5587 6.4611 6.4611
6.8777 6.8777 9.6068 9.6068 10.0764 10.0765
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.4839 ( 5710 PWs) bands (ev):
-42.4143 -42.4143 -42.4002 -42.4002 -11.2231 -11.2231 -2.7610 -2.7610
-0.6571 -0.6571 -0.4090 -0.4090 0.6783 0.6783 5.9380 5.9380
6.6279 6.6279 10.3024 10.3024 10.9926 10.9926
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.6391 ( 5713 PWs) bands (ev):
-42.4144 -42.4144 -42.3995 -42.3995 -11.1795 -11.1795 -2.3968 -2.3968
-1.2059 -1.2059 -0.4789 -0.4789 0.6442 0.6442 5.2907 5.2907
6.8751 6.8751 10.3471 10.3471 10.9798 10.9798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.7942 ( 5702 PWs) bands (ev):
-42.4139 -42.4139 -42.3997 -42.3997 -11.1497 -11.1497 -2.0463 -2.0463
-1.6410 -1.6410 -0.3812 -0.3812 0.4387 0.4387 4.8668 4.8668
7.3356 7.3356 9.8548 9.8548 10.5024 10.5024
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.9494 ( 5699 PWs) bands (ev):
-42.4133 -42.4133 -42.4003 -42.4003 -11.1495 -11.1495 -1.9225 -1.9225
-1.7632 -1.7632 -0.2320 -0.2320 0.2183 0.2183 4.8271 4.8271
7.9110 7.9110 9.2763 9.2763 10.1353 10.1353
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723-0.2920 ( 5708 PWs) bands (ev):
-42.4137 -42.4137 -42.4003 -42.4003 -11.1804 -11.1804 -1.9783 -1.9783
-1.6656 -1.6656 -0.3128 -0.3128 0.2851 0.2851 5.2423 5.2423
8.4039 8.4039 8.7917 8.7917 10.2022 10.2022
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723-0.1368 ( 5715 PWs) bands (ev):
-42.4146 -42.4146 -42.4000 -42.4000 -11.2264 -11.2264 -2.2758 -2.2758
-1.3777 -1.3777 -0.2379 -0.2379 0.3992 0.3992 5.8948 5.8948
8.1000 8.1000 9.1921 9.1921 10.1401 10.1401
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.0184 ( 5705 PWs) bands (ev):
-42.4148 -42.4148 -42.4003 -42.4003 -11.2641 -11.2641 -2.6729 -2.6729
-0.9446 -0.9446 -0.0335 -0.0335 0.4710 0.4710 6.4525 6.4525
7.7214 7.7214 9.2784 9.2784 9.9284 9.9284
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.1723 0.1736 ( 5701 PWs) bands (ev):
-42.4143 -42.4143 -42.4010 -42.4010 -11.2769 -11.2769 -2.9360 -2.9360
-0.5571 -0.5571 0.0878 0.0878 0.4766 0.4766 6.5898 6.5898
7.4832 7.4832 9.1010 9.1010 9.7961 9.7961
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.4398 ( 5705 PWs) bands (ev):
-42.4152 -42.4152 -42.3991 -42.3991 -11.2040 -11.2040 -2.7300 -2.7300
-0.8671 -0.8671 -0.4324 -0.4324 0.7073 0.7073 5.7156 5.7156
6.9619 6.9619 9.9601 9.9601 11.1519 11.1519
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.5950 ( 5711 PWs) bands (ev):
-42.4162 -42.4162 -42.3977 -42.3977 -11.1729 -11.1729 -2.4492 -2.4492
-1.0550 -1.0550 -0.6739 -0.6739 0.7615 0.7615 5.1783 5.1783
6.6753 6.6753 10.6681 10.6681 11.0693 11.0693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.7501 ( 5719 PWs) bands (ev):
-42.4159 -42.4159 -42.3976 -42.3976 -11.1478 -11.1478 -2.2157 -2.2157
-1.3904 -1.3904 -0.6323 -0.6323 0.6611 0.6611 4.9083 4.9083
6.8279 6.8279 10.1703 10.1703 11.4946 11.4947
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.9053 ( 5718 PWs) bands (ev):
-42.4147 -42.4147 -42.3989 -42.3989 -11.1411 -11.1411 -2.1688 -2.1688
-1.5943 -1.5943 -0.4491 -0.4491 0.4531 0.4531 5.0331 5.0331
7.3545 7.3545 9.4483 9.4483 11.2186 11.2186
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 1.0605 ( 5698 PWs) bands (ev):
-42.4133 -42.4133 -42.4006 -42.4006 -11.1576 -11.1576 -2.2820 -2.2820
-1.5225 -1.5225 -0.4588 -0.4588 0.3418 0.3418 5.6550 5.6550
7.9899 7.9899 8.9059 8.9059 11.0260 11.0260
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980-0.1809 ( 5706 PWs) bands (ev):
-42.4128 -42.4128 -42.4016 -42.4016 -11.1895 -11.1895 -2.4211 -2.4211
-1.4437 -1.4437 -0.4137 -0.4137 0.3331 0.3331 6.5160 6.5160
8.5286 8.5286 8.6447 8.6447 10.3611 10.3611
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980-0.0257 ( 5710 PWs) bands (ev):
-42.4129 -42.4129 -42.4019 -42.4019 -11.2201 -11.2201 -2.6394 -2.6394
-1.3085 -1.3085 -0.1949 -0.1949 0.3673 0.3673 7.1602 7.1602
8.3584 8.3584 8.7417 8.7417 9.9238 9.9238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.1295 ( 5700 PWs) bands (ev):
-42.4131 -42.4131 -42.4018 -42.4018 -11.2347 -11.2347 -2.8429 -2.8429
-1.0527 -1.0527 -0.0805 -0.0805 0.4459 0.4459 7.1890 7.1890
8.0194 8.0194 8.6631 8.6631 9.9427 9.9427
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.2980 0.2846 ( 5703 PWs) bands (ev):
-42.4139 -42.4139 -42.4009 -42.4009 -11.2280 -11.2280 -2.8866 -2.8866
-0.8483 -0.8483 -0.1994 -0.1994 0.5762 0.5762 6.4968 6.4968
7.4845 7.4845 9.2129 9.2129 10.3053 10.3053
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.5509 ( 5722 PWs) bands (ev):
-42.4177 -42.4177 -42.3961 -42.3961 -11.1558 -11.1558 -2.4564 -2.4564
-1.1552 -1.1552 -0.6512 -0.6512 0.7264 0.7264 4.9402 4.9402
6.8455 6.8455 10.3388 10.3388 11.6559 11.6560
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.7061 ( 5721 PWs) bands (ev):
-42.4182 -42.4182 -42.3954 -42.3954 -11.1450 -11.1450 -2.3385 -2.3385
-1.1812 -1.1812 -0.7214 -0.7214 0.7232 0.7232 4.6790 4.6790
6.6510 6.6510 10.7912 10.7912 11.4249 11.4249
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.8612 ( 5723 PWs) bands (ev):
-42.4172 -42.4172 -42.3964 -42.3964 -11.1423 -11.1423 -2.3722 -2.3722
-1.3128 -1.3128 -0.6294 -0.6294 0.6444 0.6444 4.9352 4.9352
6.9633 6.9633 9.9959 9.9959 11.8543 11.8543
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 1.0164 ( 5706 PWs) bands (ev):
-42.4153 -42.4153 -42.3986 -42.3986 -11.1501 -11.1501 -2.5317 -2.5317
-1.2786 -1.2786 -0.6322 -0.6322 0.5012 0.5012 5.7500 5.7500
7.6013 7.6013 9.2420 9.2420 11.5846 11.5846
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 1.1716 ( 5697 PWs) bands (ev):
-42.4134 -42.4134 -42.4008 -42.4008 -11.1658 -11.1658 -2.6791 -2.6791
-1.2634 -1.2634 -0.5452 -0.5452 0.3193 0.3193 6.9428 6.9428
8.1968 8.1968 8.7932 8.7932 10.5702 10.5702
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237-0.0698 ( 5712 PWs) bands (ev):
-42.4125 -42.4125 -42.4021 -42.4021 -11.1811 -11.1811 -2.7672 -2.7672
-1.3391 -1.3391 -0.3113 -0.3113 0.1934 0.1934 7.9545 7.9545
8.2684 8.2684 8.7303 8.7303 10.0456 10.0456
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.0854 ( 5719 PWs) bands (ev):
-42.4127 -42.4127 -42.4020 -42.4020 -11.1878 -11.1878 -2.8217 -2.8217
-1.2925 -1.2925 -0.2513 -0.2513 0.2291 0.2291 7.9498 7.9498
8.2877 8.2877 8.6069 8.6069 10.0272 10.0272
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.2406 ( 5701 PWs) bands (ev):
-42.4139 -42.4139 -42.4005 -42.4005 -11.1830 -11.1830 -2.8024 -2.8024
-1.1460 -1.1460 -0.4347 -0.4347 0.4274 0.4274 6.8878 6.8878
8.0496 8.0496 8.8969 8.8969 10.4284 10.4284
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4237 0.3957 ( 5705 PWs) bands (ev):
-42.4159 -42.4159 -42.3981 -42.3981 -11.1704 -11.1704 -2.6605 -2.6605
-1.1014 -1.1014 -0.5841 -0.5841 0.6296 0.6296 5.7183 5.7183
7.4183 7.4183 9.5390 9.5390 11.3404 11.3404
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.2267 ( 5718 PWs) bands (ev):
-42.4197 -42.4197 -42.3938 -42.3938 -11.1460 -11.1460 -2.3564 -2.3564
-1.1441 -1.1441 -0.6327 -0.6327 0.6521 0.6521 4.5436 4.5436
6.5533 6.5533 10.7744 10.7744 11.5425 11.5425
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.0715 ( 5726 PWs) bands (ev):
-42.4195 -42.4195 -42.3942 -42.3942 -11.1571 -11.1571 -2.4483 -2.4483
-1.0643 -1.0643 -0.6626 -0.6626 0.7099 0.7099 4.7386 4.7386
6.6646 6.6646 10.5557 10.5557 11.6826 11.6826
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564 0.0836 ( 5712 PWs) bands (ev):
-42.4178 -42.4178 -42.3962 -42.3962 -11.1665 -11.1665 -2.6480 -2.6480
-0.9663 -0.9663 -0.7664 -0.7664 0.6886 0.6886 5.5630 5.5630
7.2082 7.2082 9.6573 9.6573 11.4442 11.4442
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564 0.2388 ( 5684 PWs) bands (ev):
-42.4155 -42.4155 -42.3988 -42.3988 -11.1713 -11.1713 -2.8363 -2.8363
-1.0837 -1.0837 -0.5745 -0.5745 0.4702 0.4702 6.8458 6.8458
7.9281 7.9281 8.9159 8.9159 10.5554 10.5554
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564 0.3940 ( 5695 PWs) bands (ev):
-42.4136 -42.4136 -42.4009 -42.4009 -11.1694 -11.1694 -2.9127 -2.9127
-1.2380 -1.2380 -0.3253 -0.3253 0.1805 0.1805 7.9657 7.9657
8.4297 8.4297 8.6235 8.6235 10.0927 10.0927
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.8474 ( 5707 PWs) bands (ev):
-42.4130 -42.4130 -42.4014 -42.4014 -11.1604 -11.1604 -2.8757 -2.8757
-1.2820 -1.2820 -0.3617 -0.3617 0.0748 0.0748 8.0601 8.0601
8.5439 8.5439 8.7822 8.7822 10.1447 10.1447
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.6922 ( 5684 PWs) bands (ev):
-42.4140 -42.4140 -42.4001 -42.4001 -11.1479 -11.1479 -2.7575 -2.7575
-1.1987 -1.1987 -0.6731 -0.6731 0.2181 0.2181 7.4934 7.4934
8.2631 8.2631 8.5666 8.5666 10.5762 10.5762
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.5371 ( 5693 PWs) bands (ev):
-42.4161 -42.4161 -42.3977 -42.3977 -11.1388 -11.1388 -2.5765 -2.5765
-1.1346 -1.1346 -0.8754 -0.8754 0.4467 0.4467 6.1090 6.1090
7.6404 7.6404 8.9789 8.9789 11.6261 11.6261
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4564-0.3819 ( 5718 PWs) bands (ev):
-42.4184 -42.4184 -42.3952 -42.3952 -11.1383 -11.1383 -2.4025 -2.4025
-1.2256 -1.2256 -0.7271 -0.7271 0.6067 0.6067 5.0168 5.0168
6.9380 6.9380 9.7675 9.7675 12.0912 12.0912
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307-0.1156 ( 5717 PWs) bands (ev):
-42.4206 -42.4206 -42.3933 -42.3933 -11.1810 -11.1810 -2.3900 -2.3900
-0.9656 -0.9656 -0.5685 -0.5685 0.6627 0.6627 4.7820 4.7820
6.3743 6.3743 10.7067 10.7067 11.0801 11.0801
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307 0.0395 ( 5720 PWs) bands (ev):
-42.4196 -42.4196 -42.3947 -42.3947 -11.2015 -11.2015 -2.6444 -2.6444
-0.7610 -0.7610 -0.6669 -0.6669 0.7706 0.7706 5.4528 5.4528
6.7755 6.7755 9.8946 9.8946 10.9928 10.9928
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307 0.1947 ( 5692 PWs) bands (ev):
-42.4174 -42.4174 -42.3972 -42.3972 -11.2054 -11.2054 -2.8817 -2.8817
-0.9448 -0.9448 -0.4132 -0.4132 0.6694 0.6694 6.6071 6.6071
7.4541 7.4541 9.0052 9.0052 10.3301 10.3301
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307 0.3499 ( 5687 PWs) bands (ev):
-42.4151 -42.4151 -42.3995 -42.3995 -11.1920 -11.1920 -2.9788 -2.9788
-1.1383 -1.1383 -0.2185 -0.2185 0.3866 0.3866 7.8285 7.8285
8.1211 8.1211 8.3734 8.3734 9.9114 9.9114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307 0.5050 ( 5688 PWs) bands (ev):
-42.4137 -42.4137 -42.4007 -42.4007 -11.1666 -11.1666 -2.9076 -2.9076
-1.2313 -1.2313 -0.3611 -0.3611 0.1839 0.1839 7.9233 7.9233
8.4460 8.4460 8.6156 8.6156 10.1282 10.1282
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307-0.7363 ( 5671 PWs) bands (ev):
-42.4139 -42.4139 -42.4001 -42.4001 -11.1395 -11.1395 -2.7138 -2.7138
-1.1983 -1.1983 -0.7562 -0.7562 0.1633 0.1633 7.7909 7.7909
8.0602 8.0602 8.4362 8.4362 10.6779 10.6779
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307-0.5811 ( 5689 PWs) bands (ev):
-42.4156 -42.4156 -42.3981 -42.3981 -11.1240 -11.1240 -2.4659 -2.4659
-1.2144 -1.2144 -0.9546 -0.9546 0.2703 0.2703 6.6171 6.6171
7.7469 7.7469 8.2444 8.2444 11.8094 11.8094
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307-0.4260 ( 5710 PWs) bands (ev):
-42.4180 -42.4180 -42.3955 -42.3955 -11.1289 -11.1289 -2.2622 -2.2622
-1.3541 -1.3541 -0.7532 -0.7532 0.4266 0.4266 5.4048 5.4048
6.9901 6.9901 8.8873 8.8874 11.8180 11.8180
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.3307-0.2708 ( 5724 PWs) bands (ev):
-42.4200 -42.4200 -42.3936 -42.3936 -11.1521 -11.1521 -2.2439 -2.2439
-1.2050 -1.2050 -0.5847 -0.5847 0.5369 0.5369 4.7453 4.7453
6.4504 6.4504 9.8875 9.8875 11.9033 11.9037
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049-0.0045 ( 5721 PWs) bands (ev):
-42.4201 -42.4201 -42.3944 -42.3944 -11.2386 -11.2386 -2.5759 -2.5759
-0.6097 -0.6097 -0.4818 -0.4818 0.6920 0.6920 5.6204 5.6204
6.3259 6.3259 10.1491 10.1491 10.5081 10.5081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049 0.1506 ( 5700 PWs) bands (ev):
-42.4184 -42.4184 -42.3965 -42.3965 -11.2509 -11.2509 -2.8769 -2.8769
-0.6750 -0.6750 -0.2078 -0.2078 0.7237 0.7237 6.4528 6.4528
6.9156 6.9156 9.1451 9.1451 10.1045 10.1045
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049 0.3058 ( 5704 PWs) bands (ev):
-42.4161 -42.4161 -42.3989 -42.3989 -11.2361 -11.2361 -3.0085 -3.0085
-0.8912 -0.8912 -0.0472 -0.0472 0.5957 0.5957 7.2636 7.2636
7.7120 7.7120 8.3542 8.3542 9.8104 9.8104
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049 0.4610 ( 5698 PWs) bands (ev):
-42.4142 -42.4142 -42.4004 -42.4004 -11.2005 -11.2005 -2.9251 -2.9251
-1.0923 -1.0923 -0.2492 -0.2492 0.4433 0.4433 7.3513 7.3513
8.0260 8.0260 8.6073 8.6073 10.0962 10.0962
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049 0.6161 ( 5692 PWs) bands (ev):
-42.4137 -42.4137 -42.4005 -42.4005 -11.1590 -11.1590 -2.6651 -2.6651
-1.2569 -1.2569 -0.6038 -0.6038 0.3151 0.3151 6.8897 6.8897
8.1579 8.1579 8.7728 8.7728 10.6999 10.6999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049-0.6252 ( 5697 PWs) bands (ev):
-42.4146 -42.4146 -42.3991 -42.3991 -11.1305 -11.1305 -2.3330 -2.3330
-1.4474 -1.4474 -0.7391 -0.7391 0.2435 0.2435 6.3375 6.3375
7.9014 7.9014 8.2404 8.2404 11.4812 11.4813
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049-0.4700 ( 5706 PWs) bands (ev):
-42.4167 -42.4167 -42.3968 -42.3968 -11.1304 -11.1304 -2.0576 -2.0576
-1.5885 -1.5885 -0.5939 -0.5939 0.2534 0.2534 5.5358 5.5358
7.3477 7.3477 8.2360 8.2360 11.3482 11.3482
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049-0.3149 ( 5717 PWs) bands (ev):
-42.4190 -42.4190 -42.3946 -42.3946 -11.1598 -11.1598 -2.0338 -2.0338
-1.4135 -1.4135 -0.4426 -0.4426 0.3541 0.3541 5.0083 5.0083
6.6042 6.6042 9.0580 9.0580 11.1925 11.1925
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2049-0.1597 ( 5725 PWs) bands (ev):
-42.4203 -42.4203 -42.3937 -42.3937 -11.2031 -11.2031 -2.2432 -2.2432
-1.0155 -1.0155 -0.4380 -0.4380 0.5373 0.5373 5.0674 5.0674
6.2044 6.2044 10.0338 10.0338 11.1977 11.1977
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792 0.1065 ( 5700 PWs) bands (ev):
-42.4182 -42.4182 -42.3970 -42.3970 -11.2846 -11.2846 -2.8461 -2.8461
-0.2863 -0.2863 -0.1355 -0.1355 0.5636 0.5636 6.3226 6.3226
6.6703 6.6703 9.5094 9.5094 9.9138 9.9138
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792 0.2617 ( 5699 PWs) bands (ev):
-42.4162 -42.4162 -42.3990 -42.3990 -11.2770 -11.2770 -3.0288 -3.0288
-0.4653 -0.4653 0.1101 0.1101 0.5648 0.5648 6.6505 6.6505
7.3366 7.3366 8.7744 8.7744 9.7070 9.7070
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792 0.4169 ( 5707 PWs) bands (ev):
-42.4144 -42.4144 -42.4005 -42.4005 -11.2413 -11.2413 -2.9667 -2.9667
-0.7524 -0.7524 -0.1051 -0.1051 0.5928 0.5928 6.7266 6.7266
7.4276 7.4276 8.9732 8.9732 10.0893 10.0893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792 0.5721 ( 5699 PWs) bands (ev):
-42.4134 -42.4134 -42.4009 -42.4009 -11.1920 -11.1920 -2.6787 -2.6787
-1.1460 -1.1460 -0.3803 -0.3803 0.4970 0.4970 6.1676 6.1676
7.7848 7.7848 9.2716 9.2716 10.7405 10.7405
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792 0.7272 ( 5697 PWs) bands (ev):
-42.4135 -42.4135 -42.4003 -42.4003 -11.1508 -11.1508 -2.2633 -2.2633
-1.5420 -1.5420 -0.4847 -0.4847 0.3343 0.3343 5.6203 5.6203
7.9315 7.9315 8.8623 8.8623 11.1148 11.1148
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792-0.5141 ( 5706 PWs) bands (ev):
-42.4148 -42.4148 -42.3987 -42.3987 -11.1386 -11.1386 -1.9012 -1.9012
-1.7561 -1.7561 -0.3903 -0.3903 0.1828 0.1828 5.1141 5.1141
8.0636 8.0636 8.2182 8.2182 10.7102 10.7102
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792-0.3590 ( 5699 PWs) bands (ev):
-42.4169 -42.4169 -42.3968 -42.3968 -11.1633 -11.1633 -1.8336 -1.8336
-1.6414 -1.6414 -0.2115 -0.2115 0.1325 0.1325 4.8432 4.8432
7.4148 7.4148 8.6898 8.6898 10.4450 10.4450
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792-0.2038 ( 5718 PWs) bands (ev):
-42.4187 -42.4187 -42.3954 -42.3954 -11.2121 -11.2121 -2.0702 -2.0702
-1.2474 -1.2474 -0.2008 -0.2008 0.3226 0.3226 5.0637 5.0637
6.7274 6.7274 9.6228 9.6228 10.5145 10.5145
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.0792-0.0486 ( 5707 PWs) bands (ev):
-42.4192 -42.4192 -42.3955 -42.3955 -11.2599 -11.2599 -2.4766 -2.4766
-0.6899 -0.6899 -0.2118 -0.2118 0.5010 0.5010 5.7123 5.7123
6.3791 6.3791 10.1617 10.1617 10.4864 10.4864
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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 1.8857 ev
! total energy = -54.57085485 Ry
Harris-Foulkes estimate = -54.57085485 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -24.32124248 Ry
hartree contribution = 14.12836255 Ry
xc contribution = -16.45332843 Ry
ewald contribution = -27.92464649 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 7 iterations
Writing output data file LiC.save
init_run : 6.38s CPU 6.79s WALL ( 1 calls)
electrons : 93.77s CPU 99.23s WALL ( 1 calls)
Called by init_run:
wfcinit : 6.24s CPU 6.52s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 80.91s CPU 85.95s WALL ( 7 calls)
sum_band : 12.73s CPU 12.91s WALL ( 7 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.03s CPU 0.03s WALL ( 8 calls)
newd : 0.05s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.28s CPU 0.30s WALL ( 3795 calls)
cegterg : 78.51s CPU 79.71s WALL ( 1771 calls)
Called by sum_band:
sum_band:bec : 0.47s CPU 0.47s WALL ( 1771 calls)
addusdens : 0.03s CPU 0.04s WALL ( 7 calls)
Called by *egterg:
h_psi : 67.04s CPU 67.88s WALL ( 6546 calls)
s_psi : 0.73s CPU 0.85s WALL ( 6546 calls)
g_psi : 0.12s CPU 0.13s WALL ( 4522 calls)
cdiaghg : 12.05s CPU 12.29s WALL ( 6293 calls)
cegterg:over : 1.44s CPU 1.40s WALL ( 4522 calls)
cegterg:upda : 1.22s CPU 1.25s WALL ( 4522 calls)
cegterg:last : 0.41s CPU 0.51s WALL ( 1771 calls)
cdiaghg:chol : 0.80s CPU 0.76s WALL ( 6293 calls)
cdiaghg:inve : 0.12s CPU 0.16s WALL ( 6293 calls)
cdiaghg:para : 0.90s CPU 0.89s WALL ( 12586 calls)
Called by h_psi:
h_psi:vloc : 64.56s CPU 65.44s WALL ( 6546 calls)
h_psi:vnl : 2.40s CPU 2.37s WALL ( 6546 calls)
add_vuspsi : 1.07s CPU 1.02s WALL ( 6546 calls)
General routines
calbec : 1.69s CPU 1.74s WALL ( 8317 calls)
fft : 0.04s CPU 0.04s WALL ( 148 calls)
fftw : 72.48s CPU 73.48s WALL ( 525440 calls)
Parallel routines
fft_scatter : 26.58s CPU 26.84s WALL ( 525588 calls)
PWSCF : 1m46.85s CPU 2m12.24s WALL
This run was terminated on: 17: 5:25 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=