Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:55
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 98 98 28 2411 2411 370
Max 99 99 29 2414 2414 372
Sum 3551 3551 1023 86827 86827 13343
bravais-lattice index = 14
lattice parameter (alat) = 10.4596 a.u.
unit-cell volume = 614.5485 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 30.00
number of Kohn-Sham states= 38
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)= 10.459616 celldm(2)= 1.000000 celldm(3)= 0.576333
celldm(4)= 0.230977 celldm(5)= 0.230977 celldm(6)= -0.113515
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.113515 0.993536 0.000000 )
a(3) = ( 0.133120 0.149196 0.540537 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.114254 -0.277809 )
b(2) = ( 0.000000 1.006506 -0.277809 )
b(3) = ( 0.000000 0.000000 1.850013 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 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
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Li 3.00 6.94100 Li( 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= 113 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444
k( 2) = ( 0.0000000 0.0000000 0.2055570), wk = 0.0088889
k( 3) = ( 0.0000000 0.0000000 0.4111140), wk = 0.0088889
k( 4) = ( 0.0000000 0.0000000 0.6166711), wk = 0.0088889
k( 5) = ( 0.0000000 0.0000000 0.8222281), wk = 0.0088889
k( 6) = ( 0.0000000 0.2013012 -0.0555619), wk = 0.0088889
k( 7) = ( 0.0000000 0.2013012 0.1499951), wk = 0.0088889
k( 8) = ( 0.0000000 0.2013012 0.3555522), wk = 0.0088889
k( 9) = ( 0.0000000 0.2013012 0.5611092), wk = 0.0088889
k( 10) = ( 0.0000000 0.2013012 0.7666662), wk = 0.0088889
k( 11) = ( 0.0000000 0.2013012 -0.8777900), wk = 0.0088889
k( 12) = ( 0.0000000 0.2013012 -0.6722329), wk = 0.0088889
k( 13) = ( 0.0000000 0.2013012 -0.4666759), wk = 0.0088889
k( 14) = ( 0.0000000 0.2013012 -0.2611189), wk = 0.0088889
k( 15) = ( 0.0000000 0.4026023 -0.1111238), wk = 0.0088889
k( 16) = ( 0.0000000 0.4026023 0.0944333), wk = 0.0088889
k( 17) = ( 0.0000000 0.4026023 0.2999903), wk = 0.0088889
k( 18) = ( 0.0000000 0.4026023 0.5055473), wk = 0.0088889
k( 19) = ( 0.0000000 0.4026023 0.7111043), wk = 0.0088889
k( 20) = ( 0.0000000 0.4026023 -0.9333518), wk = 0.0088889
k( 21) = ( 0.0000000 0.4026023 -0.7277948), wk = 0.0088889
k( 22) = ( 0.0000000 0.4026023 -0.5222378), wk = 0.0088889
k( 23) = ( 0.0000000 0.4026023 -0.3166808), wk = 0.0088889
k( 24) = ( 0.2000000 0.0228508 -0.0555619), wk = 0.0088889
k( 25) = ( 0.2000000 0.0228508 0.1499951), wk = 0.0088889
k( 26) = ( 0.2000000 0.0228508 0.3555522), wk = 0.0088889
k( 27) = ( 0.2000000 0.0228508 0.5611092), wk = 0.0088889
k( 28) = ( 0.2000000 0.0228508 0.7666662), wk = 0.0088889
k( 29) = ( 0.2000000 0.0228508 -0.8777900), wk = 0.0088889
k( 30) = ( 0.2000000 0.0228508 -0.6722329), wk = 0.0088889
k( 31) = ( 0.2000000 0.0228508 -0.4666759), wk = 0.0088889
k( 32) = ( 0.2000000 0.0228508 -0.2611189), wk = 0.0088889
k( 33) = ( 0.2000000 0.2241520 -0.1111238), wk = 0.0088889
k( 34) = ( 0.2000000 0.2241520 0.0944333), wk = 0.0088889
k( 35) = ( 0.2000000 0.2241520 0.2999903), wk = 0.0088889
k( 36) = ( 0.2000000 0.2241520 0.5055473), wk = 0.0088889
k( 37) = ( 0.2000000 0.2241520 0.7111043), wk = 0.0088889
k( 38) = ( 0.2000000 0.2241520 -0.9333518), wk = 0.0088889
k( 39) = ( 0.2000000 0.2241520 -0.7277948), wk = 0.0088889
k( 40) = ( 0.2000000 0.2241520 -0.5222378), wk = 0.0088889
k( 41) = ( 0.2000000 0.2241520 -0.3166808), wk = 0.0088889
k( 42) = ( 0.2000000 0.4254531 -0.1666856), wk = 0.0088889
k( 43) = ( 0.2000000 0.4254531 0.0388714), wk = 0.0088889
k( 44) = ( 0.2000000 0.4254531 0.2444284), wk = 0.0088889
k( 45) = ( 0.2000000 0.4254531 0.4499854), wk = 0.0088889
k( 46) = ( 0.2000000 0.4254531 0.6555424), wk = 0.0088889
k( 47) = ( 0.2000000 0.4254531 -0.9889137), wk = 0.0088889
k( 48) = ( 0.2000000 0.4254531 -0.7833567), wk = 0.0088889
k( 49) = ( 0.2000000 0.4254531 -0.5777997), wk = 0.0088889
k( 50) = ( 0.2000000 0.4254531 -0.3722427), wk = 0.0088889
k( 51) = ( 0.2000000 -0.3797515 0.0555619), wk = 0.0088889
k( 52) = ( 0.2000000 -0.3797515 0.2611189), wk = 0.0088889
k( 53) = ( 0.2000000 -0.3797515 0.4666759), wk = 0.0088889
k( 54) = ( 0.2000000 -0.3797515 0.6722329), wk = 0.0088889
k( 55) = ( 0.2000000 -0.3797515 0.8777900), wk = 0.0088889
k( 56) = ( 0.2000000 -0.3797515 -0.7666662), wk = 0.0088889
k( 57) = ( 0.2000000 -0.3797515 -0.5611092), wk = 0.0088889
k( 58) = ( 0.2000000 -0.3797515 -0.3555522), wk = 0.0088889
k( 59) = ( 0.2000000 -0.3797515 -0.1499951), wk = 0.0088889
k( 60) = ( 0.2000000 -0.1784504 -0.0000000), wk = 0.0088889
k( 61) = ( 0.2000000 -0.1784504 0.2055570), wk = 0.0088889
k( 62) = ( 0.2000000 -0.1784504 0.4111140), wk = 0.0088889
k( 63) = ( 0.2000000 -0.1784504 0.6166711), wk = 0.0088889
k( 64) = ( 0.2000000 -0.1784504 0.8222281), wk = 0.0088889
k( 65) = ( 0.2000000 -0.1784504 -0.8222281), wk = 0.0088889
k( 66) = ( 0.2000000 -0.1784504 -0.6166711), wk = 0.0088889
k( 67) = ( 0.2000000 -0.1784504 -0.4111140), wk = 0.0088889
k( 68) = ( 0.2000000 -0.1784504 -0.2055570), wk = 0.0088889
k( 69) = ( 0.4000000 0.0457016 -0.1111238), wk = 0.0088889
k( 70) = ( 0.4000000 0.0457016 0.0944333), wk = 0.0088889
k( 71) = ( 0.4000000 0.0457016 0.2999903), wk = 0.0088889
k( 72) = ( 0.4000000 0.0457016 0.5055473), wk = 0.0088889
k( 73) = ( 0.4000000 0.0457016 0.7111043), wk = 0.0088889
k( 74) = ( 0.4000000 0.0457016 -0.9333518), wk = 0.0088889
k( 75) = ( 0.4000000 0.0457016 -0.7277948), wk = 0.0088889
k( 76) = ( 0.4000000 0.0457016 -0.5222378), wk = 0.0088889
k( 77) = ( 0.4000000 0.0457016 -0.3166808), wk = 0.0088889
k( 78) = ( 0.4000000 0.2470028 -0.1666856), wk = 0.0088889
k( 79) = ( 0.4000000 0.2470028 0.0388714), wk = 0.0088889
k( 80) = ( 0.4000000 0.2470028 0.2444284), wk = 0.0088889
k( 81) = ( 0.4000000 0.2470028 0.4499854), wk = 0.0088889
k( 82) = ( 0.4000000 0.2470028 0.6555424), wk = 0.0088889
k( 83) = ( 0.4000000 0.2470028 -0.9889137), wk = 0.0088889
k( 84) = ( 0.4000000 0.2470028 -0.7833567), wk = 0.0088889
k( 85) = ( 0.4000000 0.2470028 -0.5777997), wk = 0.0088889
k( 86) = ( 0.4000000 0.2470028 -0.3722427), wk = 0.0088889
k( 87) = ( 0.4000000 0.4483039 -0.2222475), wk = 0.0088889
k( 88) = ( 0.4000000 0.4483039 -0.0166905), wk = 0.0088889
k( 89) = ( 0.4000000 0.4483039 0.1888665), wk = 0.0088889
k( 90) = ( 0.4000000 0.4483039 0.3944235), wk = 0.0088889
k( 91) = ( 0.4000000 0.4483039 0.5999806), wk = 0.0088889
k( 92) = ( 0.4000000 0.4483039 -1.0444756), wk = 0.0088889
k( 93) = ( 0.4000000 0.4483039 -0.8389186), wk = 0.0088889
k( 94) = ( 0.4000000 0.4483039 -0.6333616), wk = 0.0088889
k( 95) = ( 0.4000000 0.4483039 -0.4278045), wk = 0.0088889
k( 96) = ( 0.4000000 -0.3569007 0.0000000), wk = 0.0088889
k( 97) = ( 0.4000000 -0.3569007 0.2055570), wk = 0.0088889
k( 98) = ( 0.4000000 -0.3569007 0.4111140), wk = 0.0088889
k( 99) = ( 0.4000000 -0.3569007 0.6166711), wk = 0.0088889
k( 100) = ( 0.4000000 -0.3569007 0.8222281), wk = 0.0088889
k( 101) = ( 0.4000000 -0.3569007 -0.8222281), wk = 0.0088889
k( 102) = ( 0.4000000 -0.3569007 -0.6166711), wk = 0.0088889
k( 103) = ( 0.4000000 -0.3569007 -0.4111140), wk = 0.0088889
k( 104) = ( 0.4000000 -0.3569007 -0.2055570), wk = 0.0088889
k( 105) = ( 0.4000000 -0.1555996 -0.0555619), wk = 0.0088889
k( 106) = ( 0.4000000 -0.1555996 0.1499951), wk = 0.0088889
k( 107) = ( 0.4000000 -0.1555996 0.3555522), wk = 0.0088889
k( 108) = ( 0.4000000 -0.1555996 0.5611092), wk = 0.0088889
k( 109) = ( 0.4000000 -0.1555996 0.7666662), wk = 0.0088889
k( 110) = ( 0.4000000 -0.1555996 -0.8777900), wk = 0.0088889
k( 111) = ( 0.4000000 -0.1555996 -0.6722329), wk = 0.0088889
k( 112) = ( 0.4000000 -0.1555996 -0.4666759), wk = 0.0088889
k( 113) = ( 0.4000000 -0.1555996 -0.2611189), wk = 0.0088889
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444
k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889
k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889
k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889
k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889
k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889
k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0088889
k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0088889
k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0088889
k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0088889
k( 11) = ( 0.0000000 0.2000000 -0.4444444), wk = 0.0088889
k( 12) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0088889
k( 13) = ( 0.0000000 0.2000000 -0.2222222), wk = 0.0088889
k( 14) = ( 0.0000000 0.2000000 -0.1111111), wk = 0.0088889
k( 15) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889
k( 16) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0088889
k( 17) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0088889
k( 18) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0088889
k( 19) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0088889
k( 20) = ( 0.0000000 0.4000000 -0.4444444), wk = 0.0088889
k( 21) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0088889
k( 22) = ( 0.0000000 0.4000000 -0.2222222), wk = 0.0088889
k( 23) = ( 0.0000000 0.4000000 -0.1111111), wk = 0.0088889
k( 24) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0088889
k( 25) = ( 0.2000000 0.0000000 0.1111111), wk = 0.0088889
k( 26) = ( 0.2000000 0.0000000 0.2222222), wk = 0.0088889
k( 27) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0088889
k( 28) = ( 0.2000000 0.0000000 0.4444444), wk = 0.0088889
k( 29) = ( 0.2000000 0.0000000 -0.4444444), wk = 0.0088889
k( 30) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0088889
k( 31) = ( 0.2000000 0.0000000 -0.2222222), wk = 0.0088889
k( 32) = ( 0.2000000 0.0000000 -0.1111111), wk = 0.0088889
k( 33) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0088889
k( 34) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0088889
k( 35) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0088889
k( 36) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0088889
k( 37) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0088889
k( 38) = ( 0.2000000 0.2000000 -0.4444444), wk = 0.0088889
k( 39) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0088889
k( 40) = ( 0.2000000 0.2000000 -0.2222222), wk = 0.0088889
k( 41) = ( 0.2000000 0.2000000 -0.1111111), wk = 0.0088889
k( 42) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0088889
k( 43) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0088889
k( 44) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0088889
k( 45) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0088889
k( 46) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0088889
k( 47) = ( 0.2000000 0.4000000 -0.4444444), wk = 0.0088889
k( 48) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0088889
k( 49) = ( 0.2000000 0.4000000 -0.2222222), wk = 0.0088889
k( 50) = ( 0.2000000 0.4000000 -0.1111111), wk = 0.0088889
k( 51) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0088889
k( 52) = ( 0.2000000 -0.4000000 0.1111111), wk = 0.0088889
k( 53) = ( 0.2000000 -0.4000000 0.2222222), wk = 0.0088889
k( 54) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0088889
k( 55) = ( 0.2000000 -0.4000000 0.4444444), wk = 0.0088889
k( 56) = ( 0.2000000 -0.4000000 -0.4444444), wk = 0.0088889
k( 57) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0088889
k( 58) = ( 0.2000000 -0.4000000 -0.2222222), wk = 0.0088889
k( 59) = ( 0.2000000 -0.4000000 -0.1111111), wk = 0.0088889
k( 60) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0088889
k( 61) = ( 0.2000000 -0.2000000 0.1111111), wk = 0.0088889
k( 62) = ( 0.2000000 -0.2000000 0.2222222), wk = 0.0088889
k( 63) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0088889
k( 64) = ( 0.2000000 -0.2000000 0.4444444), wk = 0.0088889
k( 65) = ( 0.2000000 -0.2000000 -0.4444444), wk = 0.0088889
k( 66) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0088889
k( 67) = ( 0.2000000 -0.2000000 -0.2222222), wk = 0.0088889
k( 68) = ( 0.2000000 -0.2000000 -0.1111111), wk = 0.0088889
k( 69) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0088889
k( 70) = ( 0.4000000 0.0000000 0.1111111), wk = 0.0088889
k( 71) = ( 0.4000000 0.0000000 0.2222222), wk = 0.0088889
k( 72) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0088889
k( 73) = ( 0.4000000 0.0000000 0.4444444), wk = 0.0088889
k( 74) = ( 0.4000000 0.0000000 -0.4444444), wk = 0.0088889
k( 75) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0088889
k( 76) = ( 0.4000000 0.0000000 -0.2222222), wk = 0.0088889
k( 77) = ( 0.4000000 0.0000000 -0.1111111), wk = 0.0088889
k( 78) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0088889
k( 79) = ( 0.4000000 0.2000000 0.1111111), wk = 0.0088889
k( 80) = ( 0.4000000 0.2000000 0.2222222), wk = 0.0088889
k( 81) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0088889
k( 82) = ( 0.4000000 0.2000000 0.4444444), wk = 0.0088889
k( 83) = ( 0.4000000 0.2000000 -0.4444444), wk = 0.0088889
k( 84) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0088889
k( 85) = ( 0.4000000 0.2000000 -0.2222222), wk = 0.0088889
k( 86) = ( 0.4000000 0.2000000 -0.1111111), wk = 0.0088889
k( 87) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0088889
k( 88) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0088889
k( 89) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0088889
k( 90) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0088889
k( 91) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0088889
k( 92) = ( 0.4000000 0.4000000 -0.4444444), wk = 0.0088889
k( 93) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0088889
k( 94) = ( 0.4000000 0.4000000 -0.2222222), wk = 0.0088889
k( 95) = ( 0.4000000 0.4000000 -0.1111111), wk = 0.0088889
k( 96) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0088889
k( 97) = ( 0.4000000 -0.4000000 0.1111111), wk = 0.0088889
k( 98) = ( 0.4000000 -0.4000000 0.2222222), wk = 0.0088889
k( 99) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0088889
k( 100) = ( 0.4000000 -0.4000000 0.4444444), wk = 0.0088889
k( 101) = ( 0.4000000 -0.4000000 -0.4444444), wk = 0.0088889
k( 102) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0088889
k( 103) = ( 0.4000000 -0.4000000 -0.2222222), wk = 0.0088889
k( 104) = ( 0.4000000 -0.4000000 -0.1111111), wk = 0.0088889
k( 105) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0088889
k( 106) = ( 0.4000000 -0.2000000 0.1111111), wk = 0.0088889
k( 107) = ( 0.4000000 -0.2000000 0.2222222), wk = 0.0088889
k( 108) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0088889
k( 109) = ( 0.4000000 -0.2000000 0.4444444), wk = 0.0088889
k( 110) = ( 0.4000000 -0.2000000 -0.4444444), wk = 0.0088889
k( 111) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0088889
k( 112) = ( 0.4000000 -0.2000000 -0.2222222), wk = 0.0088889
k( 113) = ( 0.4000000 -0.2000000 -0.1111111), wk = 0.0088889
Dense grid: 86827 G-vectors FFT dimensions: ( 72, 72, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.36 Mb ( 626, 38)
NL pseudopotentials 0.40 Mb ( 313, 84)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2412)
G-vector shells 0.02 Mb ( 2352)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.45 Mb ( 626, 152)
Each subspace H/S matrix 0.02 Mb ( 38, 38)
Each <psi_i|beta_j> matrix 0.10 Mb ( 84, 2, 38)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 29.99078, renormalised to 30.00000
Starting wfc are 52 randomized atomic wfcs
total cpu time spent up to now is 7.8 secs
per-process dynamical memory: 54.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.30E-04, avg # of iterations = 3.5
total cpu time spent up to now is 43.8 secs
total energy = -158.37450220 Ry
Harris-Foulkes estimate = -158.48571731 Ry
estimated scf accuracy < 0.22254815 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-04, avg # of iterations = 3.1
total cpu time spent up to now is 59.9 secs
total energy = -158.12076416 Ry
Harris-Foulkes estimate = -158.78950697 Ry
estimated scf accuracy < 4.29444250 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-04, avg # of iterations = 2.0
total cpu time spent up to now is 74.3 secs
total energy = -158.34099935 Ry
Harris-Foulkes estimate = -158.52442755 Ry
estimated scf accuracy < 1.87216412 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-04, avg # of iterations = 1.0
total cpu time spent up to now is 87.6 secs
total energy = -158.43144409 Ry
Harris-Foulkes estimate = -158.45309373 Ry
estimated scf accuracy < 0.36271859 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-04, avg # of iterations = 1.0
total cpu time spent up to now is 101.0 secs
total energy = -158.44198881 Ry
Harris-Foulkes estimate = -158.44282940 Ry
estimated scf accuracy < 0.00470141 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-05, avg # of iterations = 3.7
total cpu time spent up to now is 122.8 secs
total energy = -158.44494754 Ry
Harris-Foulkes estimate = -158.44871979 Ry
estimated scf accuracy < 0.09526138 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-05, avg # of iterations = 1.0
total cpu time spent up to now is 136.1 secs
total energy = -158.44614027 Ry
Harris-Foulkes estimate = -158.44645172 Ry
estimated scf accuracy < 0.00325397 Ry
iteration # 8 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 149.5 secs
total energy = -158.44629138 Ry
Harris-Foulkes estimate = -158.44633220 Ry
estimated scf accuracy < 0.00098503 Ry
iteration # 9 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.28E-06, avg # of iterations = 1.7
total cpu time spent up to now is 163.5 secs
total energy = -158.44630883 Ry
Harris-Foulkes estimate = -158.44634508 Ry
estimated scf accuracy < 0.00046883 Ry
iteration # 10 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-06, avg # of iterations = 1.5
total cpu time spent up to now is 177.2 secs
total energy = -158.44632118 Ry
Harris-Foulkes estimate = -158.44633878 Ry
estimated scf accuracy < 0.00014231 Ry
iteration # 11 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 190.5 secs
total energy = -158.44633035 Ry
Harris-Foulkes estimate = -158.44633223 Ry
estimated scf accuracy < 0.00003644 Ry
iteration # 12 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-07, avg # of iterations = 1.1
total cpu time spent up to now is 204.0 secs
total energy = -158.44633225 Ry
Harris-Foulkes estimate = -158.44633227 Ry
estimated scf accuracy < 0.00000221 Ry
iteration # 13 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-09, avg # of iterations = 4.0
total cpu time spent up to now is 226.8 secs
total energy = -158.44633351 Ry
Harris-Foulkes estimate = -158.44633387 Ry
estimated scf accuracy < 0.00000279 Ry
iteration # 14 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-09, avg # of iterations = 1.0
total cpu time spent up to now is 240.1 secs
total energy = -158.44633353 Ry
Harris-Foulkes estimate = -158.44633360 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 15 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.55E-10, avg # of iterations = 3.0
total cpu time spent up to now is 260.8 secs
total energy = -158.44633363 Ry
Harris-Foulkes estimate = -158.44633364 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 16 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-10, avg # of iterations = 1.0
total cpu time spent up to now is 274.2 secs
total energy = -158.44633362 Ry
Harris-Foulkes estimate = -158.44633363 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 17 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.12E-11, avg # of iterations = 3.0
total cpu time spent up to now is 294.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10873 PWs) bands (ev):
-44.3364 -44.3364 -44.3026 -44.3026 -18.2607 -18.2607 -17.8964 -17.8964
-17.7140 -17.7140 -17.5561 -17.5561 -4.4523 -4.4523 -4.3789 -4.3789
-3.7197 -3.7197 -3.5054 -3.5054 -2.5112 -2.5112 -2.4858 -2.4858
-2.4777 -2.4777 -2.3538 -2.3538 -2.1565 -2.1565 -2.1341 -2.1341
-2.0360 -2.0360 -2.0100 -2.0100 5.3441 5.3441
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9914 0.9914
0.9845 0.9845 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2056 ( 10861 PWs) bands (ev):
-44.3357 -44.3357 -44.3019 -44.3019 -18.2304 -18.2304 -17.8866 -17.8866
-17.7061 -17.7061 -17.5527 -17.5527 -4.3702 -4.3702 -4.3368 -4.3368
-3.6751 -3.6751 -3.4884 -3.4884 -2.6476 -2.6476 -2.6013 -2.6013
-2.5959 -2.5959 -2.4344 -2.4344 -2.2265 -2.2265 -2.1695 -2.1695
-2.0791 -2.0791 -2.0422 -2.0422 5.6140 5.6140
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.7254 0.7254 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4111 ( 10854 PWs) bands (ev):
-44.3338 -44.3338 -44.3002 -44.3002 -18.1484 -18.1484 -17.8638 -17.8638
-17.6861 -17.6861 -17.5465 -17.5465 -4.2258 -4.2258 -4.1404 -4.1404
-3.5504 -3.5504 -3.4509 -3.4509 -3.0067 -3.0067 -2.8990 -2.8990
-2.8811 -2.8811 -2.6324 -2.6324 -2.3408 -2.3408 -2.3046 -2.3046
-2.1619 -2.1619 -2.1269 -2.1269 6.2877 6.2877
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0002 0.0002
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.6167 ( 10824 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0386 -18.0386 -17.8469 -17.8469
-17.6632 -17.6632 -17.5451 -17.5451 -4.0922 -4.0922 -3.8155 -3.8155
-3.5194 -3.5194 -3.3793 -3.3793 -3.3216 -3.3216 -3.1829 -3.1829
-3.1671 -3.1671 -2.8627 -2.8627 -2.5305 -2.5305 -2.4316 -2.4316
-2.2581 -2.2581 -2.2523 -2.2523 7.0548 7.0548
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.6818 0.6818
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.8222 ( 10823 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9367 -17.9367 -17.8610 -17.8610
-17.6481 -17.6481 -17.5484 -17.5484 -4.0001 -4.0001 -3.7609 -3.7609
-3.5113 -3.5113 -3.3809 -3.3809 -3.3237 -3.3237 -3.2827 -3.2827
-3.2540 -3.2540 -3.0076 -3.0076 -2.7608 -2.7608 -2.4814 -2.4814
-2.3824 -2.3824 -2.3296 -2.3296 7.5476 7.5476
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881
0.0547 0.0547 0.0012 0.0012 0.0000 0.0000
k = 0.0000 0.2013-0.0556 ( 10857 PWs) bands (ev):
-44.3364 -44.3364 -44.3027 -44.3027 -18.2263 -18.2263 -17.9250 -17.9250
-17.7191 -17.7191 -17.5626 -17.5626 -4.3740 -4.3740 -4.2358 -4.2358
-3.7325 -3.7325 -3.4779 -3.4779 -2.5587 -2.5587 -2.5324 -2.5324
-2.4564 -2.4564 -2.3466 -2.3466 -2.2917 -2.2917 -2.1775 -2.1775
-2.0840 -2.0840 -2.0414 -2.0414 5.6195 5.6195
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997
0.9298 0.9298 0.0041 0.0041 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013 0.1500 ( 10843 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.2230 -18.2230 -17.8904 -17.8904
-17.7095 -17.7095 -17.5547 -17.5547 -4.3436 -4.3436 -4.2951 -4.2951
-3.6733 -3.6733 -3.4974 -3.4974 -2.7177 -2.7177 -2.6028 -2.6028
-2.5422 -2.5422 -2.4674 -2.4674 -2.2154 -2.2154 -2.1962 -2.1962
-2.0829 -2.0829 -2.0520 -2.0520 5.7504 5.7504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9676 0.9676 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013 0.3556 ( 10831 PWs) bands (ev):
-44.3338 -44.3338 -44.3002 -44.3002 -18.1678 -18.1678 -17.8458 -17.8458
-17.6852 -17.6852 -17.5437 -17.5437 -4.2604 -4.2604 -4.1800 -4.1800
-3.6261 -3.6261 -3.4184 -3.4184 -3.1057 -3.1057 -2.8374 -2.8374
-2.7743 -2.7743 -2.7289 -2.7289 -2.3132 -2.3132 -2.2567 -2.2567
-2.0982 -2.0982 -2.0753 -2.0753 6.3087 6.3087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013 0.5611 ( 10840 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0818 -18.0818 -17.8109 -17.8109
-17.6581 -17.6581 -17.5386 -17.5386 -4.1531 -4.1531 -3.9321 -3.9321
-3.6064 -3.6064 -3.5253 -3.5253 -3.2906 -3.2906 -3.1346 -3.1346
-3.0212 -3.0212 -2.9285 -2.9285 -2.4656 -2.4656 -2.3723 -2.3723
-2.1880 -2.1880 -2.1184 -2.1184 7.0355 7.0355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.0267 0.0267
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013 0.7667 ( 10839 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9965 -17.9965 -17.8060 -17.8060
-17.6477 -17.6477 -17.5405 -17.5405 -4.0193 -4.0193 -3.8507 -3.8507
-3.6836 -3.6836 -3.5170 -3.5170 -3.3600 -3.3600 -3.1983 -3.1983
-3.1273 -3.1273 -3.0255 -3.0255 -2.6410 -2.6410 -2.4297 -2.4297
-2.3474 -2.3474 -2.2085 -2.2085 7.5516 7.5516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6509 0.6509
0.0044 0.0044 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013-0.8778 ( 10849 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9439 -17.9439 -17.8499 -17.8499
-17.6568 -17.6568 -17.5437 -17.5437 -3.9602 -3.9602 -3.8476 -3.8476
-3.5620 -3.5620 -3.4146 -3.4146 -3.3941 -3.3941 -3.2075 -3.2075
-3.1552 -3.1552 -3.0224 -3.0224 -2.6848 -2.6848 -2.5144 -2.5144
-2.3661 -2.3661 -2.3216 -2.3216 7.6238 7.6238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.0171 0.0171 0.0007 0.0007 0.0000 0.0000
k = 0.0000 0.2013-0.6722 ( 10826 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -17.9644 -17.9644 -17.9136 -17.9136
-17.6711 -17.6711 -17.5494 -17.5494 -3.9869 -3.9869 -3.6658 -3.6658
-3.5808 -3.5808 -3.4613 -3.4613 -3.2730 -3.2730 -3.1520 -3.1520
-3.1045 -3.1045 -2.8810 -2.8810 -2.6294 -2.6294 -2.4826 -2.4826
-2.3805 -2.3805 -2.2501 -2.2501 7.2824 7.2824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892
0.0476 0.0476 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013-0.4667 ( 10839 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0742 -18.0742 -17.9306 -17.9306
-17.6913 -17.6913 -17.5565 -17.5565 -4.1001 -4.1001 -3.8990 -3.8990
-3.6070 -3.6070 -3.3614 -3.3614 -3.0763 -3.0763 -2.9751 -2.9751
-2.8047 -2.8047 -2.6552 -2.6552 -2.5302 -2.5302 -2.3518 -2.3518
-2.3182 -2.3182 -2.1323 -2.1323 6.6362 6.6362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0060 0.0060
0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2013-0.2611 ( 10853 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1726 -18.1726 -17.9380 -17.9380
-17.7111 -17.7111 -17.5624 -17.5624 -4.2737 -4.2737 -4.0904 -4.0904
-3.7265 -3.7265 -3.4047 -3.4047 -2.7395 -2.7395 -2.6539 -2.6539
-2.5557 -2.5557 -2.4935 -2.4935 -2.3247 -2.3247 -2.2902 -2.2902
-2.1725 -2.1725 -2.0565 -2.0565 5.9760 5.9760
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9951 0.9951 0.0008 0.0008 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026-0.1111 ( 10852 PWs) bands (ev):
-44.3363 -44.3363 -44.3027 -44.3027 -18.1364 -18.1364 -18.0119 -18.0119
-17.7186 -17.7186 -17.5757 -17.5757 -4.2292 -4.2292 -3.9686 -3.9686
-3.7339 -3.7339 -3.3149 -3.3149 -2.8730 -2.8730 -2.6155 -2.6155
-2.5272 -2.5272 -2.5064 -2.5064 -2.3021 -2.3021 -2.2483 -2.2483
-2.1213 -2.1213 -2.0051 -2.0051 6.3276 6.3276
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9996 0.9996 0.9981 0.9981 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026 0.0944 ( 10860 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1534 -18.1534 -17.9532 -17.9532
-17.7143 -17.7143 -17.5661 -17.5661 -4.2411 -4.2411 -3.9234 -3.9234
-3.8032 -3.8032 -3.3709 -3.3709 -2.8821 -2.8821 -2.6909 -2.6909
-2.5374 -2.5374 -2.5145 -2.5145 -2.3408 -2.3408 -2.2793 -2.2793
-2.1740 -2.1740 -2.0537 -2.0537 6.3432 6.3432
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.9989 0.9989 0.0027 0.0027 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026 0.3000 ( 10845 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1259 -18.1259 -17.8762 -17.8762
-17.6972 -17.6972 -17.5497 -17.5497 -4.1523 -4.1523 -3.9921 -3.9921
-3.6037 -3.6037 -3.5119 -3.5119 -3.1675 -3.1675 -2.8888 -2.8888
-2.7839 -2.7839 -2.6015 -2.6015 -2.3677 -2.3677 -2.3197 -2.3197
-2.1914 -2.1914 -2.1571 -2.1571 6.7219 6.7219
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0192 0.0192 0.0006 0.0006
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026 0.5055 ( 10842 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0717 -18.0717 -17.8133 -17.8133
-17.6683 -17.6683 -17.5379 -17.5379 -4.0725 -4.0725 -3.9094 -3.9094
-3.7507 -3.7507 -3.4852 -3.4852 -3.3280 -3.3280 -3.1436 -3.1436
-3.0552 -3.0552 -2.7783 -2.7783 -2.4614 -2.4614 -2.3865 -2.3865
-2.1958 -2.1958 -2.1574 -2.1574 7.2632 7.2632
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9505 0.9505 0.0725 0.0725
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026 0.7111 ( 10844 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -18.0202 -18.0202 -17.7880 -17.7880
-17.6438 -17.6438 -17.5367 -17.5367 -4.0453 -4.0453 -3.8905 -3.8905
-3.7761 -3.7761 -3.6494 -3.6494 -3.3263 -3.3263 -3.1995 -3.1995
-3.1185 -3.1185 -2.8748 -2.8748 -2.6207 -2.6207 -2.4751 -2.4751
-2.2070 -2.2070 -2.1583 -2.1583 7.6355 7.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9813 0.9813
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026-0.9334 ( 10849 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9995 -17.9995 -17.7993 -17.7993
-17.6556 -17.6556 -17.5365 -17.5365 -3.9967 -3.9967 -3.8685 -3.8685
-3.7961 -3.7961 -3.5613 -3.5613 -3.3228 -3.3228 -3.2372 -3.2372
-3.1309 -3.1309 -2.8539 -2.8539 -2.6377 -2.6377 -2.4536 -2.4536
-2.3103 -2.3103 -2.1991 -2.1991 7.6941 7.6941
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9152 0.9152
0.0003 0.0003 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026-0.7278 ( 10835 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0141 -18.0141 -17.8601 -17.8601
-17.6798 -17.6798 -17.5429 -17.5429 -3.9538 -3.9538 -3.7376 -3.7376
-3.7085 -3.7085 -3.5102 -3.5102 -3.4096 -3.4096 -3.0913 -3.0913
-3.0281 -3.0281 -2.7991 -2.7991 -2.5252 -2.5252 -2.4603 -2.4603
-2.2942 -2.2942 -2.2755 -2.2755 7.5125 7.5125
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9463 0.9463
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026-0.5222 ( 10838 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0418 -18.0418 -17.9585 -17.9585
-17.6963 -17.6963 -17.5585 -17.5585 -4.0393 -4.0393 -3.7960 -3.7960
-3.5598 -3.5598 -3.4078 -3.4078 -3.3151 -3.3151 -2.8348 -2.8348
-2.7829 -2.7829 -2.7546 -2.7546 -2.4735 -2.4735 -2.4093 -2.4093
-2.3121 -2.3121 -2.1356 -2.1356 7.1512 7.1512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.2934 0.2934
0.0003 0.0003 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4026-0.3167 ( 10856 PWs) bands (ev):
-44.3356 -44.3356 -44.3021 -44.3021 -18.0793 -18.0793 -18.0285 -18.0285
-17.7108 -17.7108 -17.5725 -17.5725 -4.1286 -4.1286 -3.9823 -3.9823
-3.5199 -3.5199 -3.3959 -3.3959 -3.0312 -3.0312 -2.7033 -2.7033
-2.6288 -2.6288 -2.5379 -2.5379 -2.4152 -2.4152 -2.2991 -2.2991
-2.1909 -2.1909 -2.0354 -2.0354 6.6781 6.6781
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.3921 0.3921 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229-0.0556 ( 10857 PWs) bands (ev):
-44.3364 -44.3364 -44.3027 -44.3027 -18.2263 -18.2263 -17.9250 -17.9250
-17.7191 -17.7191 -17.5626 -17.5626 -4.3740 -4.3740 -4.2358 -4.2358
-3.7325 -3.7325 -3.4779 -3.4779 -2.5587 -2.5587 -2.5324 -2.5324
-2.4564 -2.4564 -2.3466 -2.3466 -2.2917 -2.2917 -2.1775 -2.1775
-2.0840 -2.0840 -2.0414 -2.0414 5.6195 5.6195
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997
0.9298 0.9298 0.0041 0.0041 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229 0.1500 ( 10843 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.2230 -18.2230 -17.8904 -17.8904
-17.7095 -17.7095 -17.5547 -17.5547 -4.3436 -4.3436 -4.2951 -4.2951
-3.6733 -3.6733 -3.4974 -3.4974 -2.7177 -2.7177 -2.6028 -2.6028
-2.5422 -2.5422 -2.4674 -2.4674 -2.2154 -2.2154 -2.1962 -2.1962
-2.0829 -2.0829 -2.0520 -2.0520 5.7504 5.7504
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9676 0.9676 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229 0.3556 ( 10831 PWs) bands (ev):
-44.3338 -44.3338 -44.3002 -44.3002 -18.1678 -18.1678 -17.8458 -17.8458
-17.6852 -17.6852 -17.5437 -17.5437 -4.2604 -4.2604 -4.1800 -4.1800
-3.6261 -3.6261 -3.4184 -3.4184 -3.1057 -3.1057 -2.8374 -2.8374
-2.7743 -2.7743 -2.7289 -2.7289 -2.3132 -2.3132 -2.2567 -2.2567
-2.0982 -2.0982 -2.0753 -2.0753 6.3087 6.3087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229 0.5611 ( 10840 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0818 -18.0818 -17.8109 -17.8109
-17.6581 -17.6581 -17.5386 -17.5386 -4.1531 -4.1531 -3.9321 -3.9321
-3.6064 -3.6064 -3.5253 -3.5253 -3.2906 -3.2906 -3.1346 -3.1346
-3.0212 -3.0212 -2.9285 -2.9285 -2.4656 -2.4656 -2.3723 -2.3723
-2.1880 -2.1880 -2.1184 -2.1184 7.0355 7.0355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.0267 0.0267
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229 0.7667 ( 10839 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9965 -17.9965 -17.8060 -17.8060
-17.6477 -17.6477 -17.5405 -17.5405 -4.0193 -4.0193 -3.8507 -3.8507
-3.6836 -3.6836 -3.5170 -3.5170 -3.3600 -3.3600 -3.1983 -3.1983
-3.1273 -3.1273 -3.0255 -3.0255 -2.6410 -2.6410 -2.4297 -2.4297
-2.3474 -2.3474 -2.2085 -2.2085 7.5516 7.5516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6509 0.6509
0.0044 0.0044 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229-0.8778 ( 10849 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9439 -17.9439 -17.8499 -17.8499
-17.6568 -17.6568 -17.5437 -17.5437 -3.9602 -3.9602 -3.8476 -3.8476
-3.5620 -3.5620 -3.4146 -3.4146 -3.3941 -3.3941 -3.2075 -3.2075
-3.1552 -3.1552 -3.0224 -3.0224 -2.6848 -2.6848 -2.5144 -2.5144
-2.3661 -2.3661 -2.3216 -2.3216 7.6238 7.6238
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.0171 0.0171 0.0007 0.0007 0.0000 0.0000
k = 0.2000 0.0229-0.6722 ( 10826 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -17.9644 -17.9644 -17.9136 -17.9136
-17.6711 -17.6711 -17.5494 -17.5494 -3.9869 -3.9869 -3.6658 -3.6658
-3.5808 -3.5808 -3.4613 -3.4613 -3.2730 -3.2730 -3.1520 -3.1520
-3.1045 -3.1045 -2.8810 -2.8810 -2.6294 -2.6294 -2.4826 -2.4826
-2.3805 -2.3805 -2.2501 -2.2501 7.2824 7.2824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892
0.0476 0.0476 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229-0.4667 ( 10839 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0742 -18.0742 -17.9306 -17.9306
-17.6913 -17.6913 -17.5565 -17.5565 -4.1001 -4.1001 -3.8990 -3.8990
-3.6070 -3.6070 -3.3614 -3.3614 -3.0763 -3.0763 -2.9751 -2.9751
-2.8047 -2.8047 -2.6552 -2.6552 -2.5302 -2.5302 -2.3518 -2.3518
-2.3182 -2.3182 -2.1323 -2.1323 6.6362 6.6362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0060 0.0060
0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0229-0.2611 ( 10853 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1726 -18.1726 -17.9380 -17.9380
-17.7111 -17.7111 -17.5624 -17.5624 -4.2737 -4.2737 -4.0904 -4.0904
-3.7265 -3.7265 -3.4047 -3.4047 -2.7395 -2.7395 -2.6539 -2.6539
-2.5557 -2.5557 -2.4935 -2.4935 -2.3247 -2.3247 -2.2902 -2.2902
-2.1725 -2.1725 -2.0565 -2.0565 5.9760 5.9760
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9951 0.9951 0.0008 0.0008 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242-0.1111 ( 10857 PWs) bands (ev):
-44.3363 -44.3363 -44.3027 -44.3027 -18.1738 -18.1738 -17.9733 -17.9733
-17.7350 -17.7350 -17.5569 -17.5569 -4.1689 -4.1689 -4.1584 -4.1584
-3.6653 -3.6653 -3.6053 -3.6053 -2.6469 -2.6469 -2.5607 -2.5607
-2.4523 -2.4523 -2.3307 -2.3307 -2.2903 -2.2903 -2.2771 -2.2771
-2.1271 -2.1271 -2.1149 -2.1149 5.9616 5.9616
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9075 0.9075 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242 0.0944 ( 10860 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1955 -18.1955 -17.9309 -17.9309
-17.7187 -17.7187 -17.5342 -17.5342 -4.2523 -4.2523 -4.2329 -4.2329
-3.6626 -3.6626 -3.6413 -3.6413 -2.7166 -2.7166 -2.5860 -2.5860
-2.5710 -2.5710 -2.5080 -2.5080 -2.2285 -2.2285 -2.1886 -2.1886
-2.0775 -2.0775 -2.0467 -2.0467 5.9598 5.9598
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242 0.3000 ( 10826 PWs) bands (ev):
-44.3338 -44.3338 -44.3002 -44.3002 -18.1663 -18.1663 -17.8692 -17.8692
-17.6906 -17.6906 -17.5139 -17.5139 -4.2577 -4.2577 -4.1982 -4.1982
-3.6148 -3.6148 -3.5930 -3.5930 -2.9940 -2.9940 -2.9134 -2.9134
-2.8615 -2.8615 -2.6776 -2.6776 -2.2241 -2.2241 -2.2078 -2.2078
-2.0513 -2.0513 -2.0411 -2.0411 6.3652 6.3652
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242 0.5055 ( 10850 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.1030 -18.1030 -17.8088 -17.8088
-17.6637 -17.6637 -17.5094 -17.5094 -4.2292 -4.2292 -4.0316 -4.0316
-3.5724 -3.5724 -3.4923 -3.4923 -3.4159 -3.4159 -3.1624 -3.1624
-3.1343 -3.1343 -2.8290 -2.8290 -2.3077 -2.3077 -2.2978 -2.2978
-2.1070 -2.1070 -2.0824 -2.0824 6.9922 6.9922
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242 0.7111 ( 10854 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -18.0325 -18.0325 -17.7731 -17.7731
-17.6507 -17.6507 -17.5309 -17.5309 -4.1650 -4.1650 -3.8013 -3.8013
-3.7248 -3.7248 -3.5442 -3.5442 -3.3980 -3.3980 -3.2772 -3.2772
-3.2132 -3.2132 -2.8981 -2.8981 -2.4877 -2.4877 -2.4066 -2.4066
-2.2393 -2.2393 -2.1871 -2.1871 7.5083 7.5083
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.2546 0.2546
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242-0.9334 ( 10844 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9833 -17.9833 -17.7863 -17.7863
-17.6579 -17.6579 -17.5671 -17.5671 -4.0528 -4.0528 -3.8053 -3.8053
-3.5643 -3.5643 -3.5017 -3.5017 -3.3733 -3.3733 -3.1965 -3.1965
-3.0554 -3.0554 -2.9533 -2.9533 -2.7301 -2.7301 -2.4730 -2.4730
-2.3982 -2.3982 -2.3233 -2.3233 7.6604 7.6604
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9782 0.9782
0.1552 0.1552 0.0007 0.0007 0.0000 0.0000
k = 0.2000 0.2242-0.7278 ( 10838 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -17.9710 -17.9710 -17.8641 -17.8641
-17.6819 -17.6819 -17.5863 -17.5863 -3.8388 -3.8388 -3.8223 -3.8223
-3.4114 -3.4114 -3.3553 -3.3553 -3.3477 -3.3477 -3.0061 -3.0061
-2.9892 -2.9892 -2.9415 -2.9415 -2.8080 -2.8080 -2.5511 -2.5511
-2.4624 -2.4624 -2.3481 -2.3481 7.4565 7.4565
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.9538 0.9538 0.0046 0.0046 0.0000 0.0000
k = 0.2000 0.2242-0.5222 ( 10844 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0001 -18.0001 -17.9643 -17.9643
-17.7112 -17.7112 -17.5852 -17.5852 -3.9306 -3.9306 -3.6586 -3.6586
-3.5932 -3.5932 -3.3601 -3.3601 -3.1478 -3.1478 -2.8884 -2.8884
-2.8274 -2.8274 -2.6585 -2.6585 -2.6459 -2.6459 -2.5348 -2.5348
-2.3707 -2.3707 -2.2812 -2.2812 6.9581 6.9581
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998
0.0239 0.0239 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2242-0.3167 ( 10845 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1002 -18.1002 -17.9859 -17.9859
-17.7320 -17.7320 -17.5744 -17.5744 -4.0520 -4.0520 -3.9551 -3.9551
-3.6058 -3.6058 -3.4946 -3.4946 -2.8342 -2.8342 -2.6762 -2.6762
-2.5712 -2.5712 -2.4967 -2.4967 -2.4603 -2.4603 -2.2715 -2.2715
-2.2454 -2.2454 -2.2297 -2.2297 6.3641 6.3641
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9961 0.9961 0.9465 0.9465 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255-0.1667 ( 10845 PWs) bands (ev):
-44.3362 -44.3362 -44.3028 -44.3028 -18.0842 -18.0842 -18.0357 -18.0357
-17.7419 -17.7419 -17.5869 -17.5869 -4.0717 -4.0717 -3.9170 -3.9170
-3.5502 -3.5502 -3.4463 -3.4463 -2.9413 -2.9413 -2.6732 -2.6732
-2.4748 -2.4748 -2.4600 -2.4600 -2.4217 -2.4217 -2.2540 -2.2540
-2.1957 -2.1957 -2.1131 -2.1131 6.6638 6.6638
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9809 0.9809 0.9453 0.9453 0.5086 0.5086 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255 0.0389 ( 10858 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1130 -18.1130 -17.9982 -17.9982
-17.7278 -17.7278 -17.5497 -17.5497 -4.1190 -4.1190 -3.9586 -3.9586
-3.7484 -3.7484 -3.4760 -3.4760 -2.9191 -2.9191 -2.7146 -2.7146
-2.5382 -2.5382 -2.4408 -2.4408 -2.4124 -2.4124 -2.2786 -2.2786
-2.1869 -2.1869 -2.0356 -2.0356 6.5804 6.5804
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.8085 0.8085 0.3434 0.3434 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255 0.2444 ( 10848 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1071 -18.1071 -17.9267 -17.9267
-17.7011 -17.7011 -17.5113 -17.5113 -4.1482 -4.1482 -3.9677 -3.9677
-3.7831 -3.7831 -3.5303 -3.5303 -3.1224 -3.1224 -2.9160 -2.9160
-2.7550 -2.7550 -2.6716 -2.6716 -2.3979 -2.3979 -2.2117 -2.2117
-2.1588 -2.1588 -2.0316 -2.0316 6.7980 6.7980
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1531 0.1531 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255 0.4500 ( 10854 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0720 -18.0720 -17.8527 -17.8527
-17.6735 -17.6735 -17.4883 -17.4883 -4.1727 -4.1727 -3.9838 -3.9838
-3.7087 -3.7087 -3.5190 -3.5190 -3.4215 -3.4215 -3.1832 -3.1832
-3.0448 -3.0448 -2.7910 -2.7910 -2.3581 -2.3581 -2.2764 -2.2764
-2.1012 -2.1012 -2.0867 -2.0867 7.2005 7.2005
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255 0.6555 ( 10848 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -18.0297 -18.0297 -17.8026 -17.8026
-17.6560 -17.6560 -17.4966 -17.4966 -4.2066 -4.2066 -3.9011 -3.9011
-3.7457 -3.7457 -3.5586 -3.5586 -3.3958 -3.3958 -3.3746 -3.3746
-3.1508 -3.1508 -2.8365 -2.8365 -2.4381 -2.4381 -2.3805 -2.3805
-2.1652 -2.1652 -2.1178 -2.1178 7.5542 7.5542
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.7761 0.7761 0.0478 0.0478
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255-0.9889 ( 10837 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -18.0056 -18.0056 -17.7887 -17.7887
-17.6576 -17.6576 -17.5391 -17.5391 -4.1545 -4.1545 -3.7739 -3.7739
-3.7203 -3.7203 -3.5773 -3.5773 -3.3909 -3.3909 -3.2767 -3.2767
-3.0359 -3.0359 -2.8290 -2.8290 -2.6270 -2.6270 -2.4696 -2.4696
-2.2662 -2.2662 -2.2183 -2.2183 7.7025 7.7025
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4255-0.7834 ( 10839 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0144 -18.0144 -17.8129 -17.8129
-17.6846 -17.6846 -17.5899 -17.5899 -3.9624 -3.9624 -3.7277 -3.7277
-3.6221 -3.6221 -3.4794 -3.4794 -3.2359 -3.2359 -3.1257 -3.1257
-2.9141 -2.9141 -2.7882 -2.7882 -2.7430 -2.7430 -2.4555 -2.4555
-2.4189 -2.4189 -2.3491 -2.3491 7.6325 7.6325
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255
0.4585 0.4585 0.0050 0.0050 0.0000 0.0000
k = 0.2000 0.4255-0.5778 ( 10834 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0441 -18.0441 -17.8873 -17.8873
-17.7174 -17.7174 -17.6147 -17.6147 -3.9187 -3.9187 -3.6133 -3.6133
-3.4813 -3.4813 -3.3841 -3.3841 -3.2823 -3.2823 -2.7990 -2.7990
-2.7697 -2.7697 -2.7493 -2.7493 -2.6413 -2.6413 -2.4817 -2.4817
-2.4514 -2.4514 -2.3257 -2.3257 7.3415 7.3415
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884
0.9021 0.9021 0.0009 0.0009 0.0000 0.0000
k = 0.2000 0.4255-0.3722 ( 10825 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.0676 -18.0676 -17.9832 -17.9832
-17.7376 -17.7376 -17.6112 -17.6112 -4.0154 -4.0154 -3.7196 -3.7196
-3.4961 -3.4961 -3.3314 -3.3314 -3.0886 -3.0886 -2.7649 -2.7649
-2.6173 -2.6173 -2.5644 -2.5644 -2.4752 -2.4752 -2.4000 -2.4000
-2.2737 -2.2737 -2.2182 -2.2182 6.9769 6.9770
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.1739 0.1739
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798 0.0556 ( 10869 PWs) bands (ev):
-44.3363 -44.3363 -44.3028 -44.3028 -18.1475 -18.1475 -17.9534 -17.9534
-17.7311 -17.7311 -17.6167 -17.6167 -4.1844 -4.1844 -3.8378 -3.8378
-3.7112 -3.7112 -3.1982 -3.1982 -2.8214 -2.8214 -2.6883 -2.6883
-2.6405 -2.6405 -2.4612 -2.4612 -2.3853 -2.3853 -2.2255 -2.2255
-2.2002 -2.2002 -2.1540 -2.1540 6.3674 6.3674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9498 0.9498 0.0667 0.0667 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798 0.2611 ( 10857 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1067 -18.1067 -17.9851 -17.9851
-17.7161 -17.7161 -17.5849 -17.5849 -4.1564 -4.1564 -3.8669 -3.8669
-3.6651 -3.6651 -3.2514 -3.2514 -3.0115 -3.0115 -2.7417 -2.7417
-2.6229 -2.6229 -2.5507 -2.5507 -2.4334 -2.4334 -2.3397 -2.3397
-2.1807 -2.1807 -2.0532 -2.0532 6.6492 6.6492
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.7106 0.7106 0.0025 0.0025
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798 0.4667 ( 10854 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0423 -18.0423 -17.9765 -17.9765
-17.6946 -17.6946 -17.5392 -17.5392 -4.0483 -4.0483 -3.9332 -3.9332
-3.6227 -3.6227 -3.3962 -3.3962 -3.2083 -3.2083 -2.9678 -2.9678
-2.7584 -2.7584 -2.6622 -2.6622 -2.5051 -2.5051 -2.4378 -2.4378
-2.2013 -2.2013 -2.0278 -2.0278 7.1400 7.1400
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.7717 0.7717
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798 0.6722 ( 10845 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0040 -18.0040 -17.9125 -17.9125
-17.6762 -17.6762 -17.4994 -17.4994 -4.0434 -4.0434 -3.8448 -3.8448
-3.7915 -3.7915 -3.4943 -3.4943 -3.4161 -3.4161 -3.1125 -3.1125
-2.9635 -2.9635 -2.8868 -2.8868 -2.5161 -2.5161 -2.2972 -2.2972
-2.2615 -2.2615 -2.0837 -2.0837 7.4855 7.4855
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798 0.8778 ( 10846 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9864 -17.9864 -17.8516 -17.8516
-17.6640 -17.6640 -17.4849 -17.4849 -4.1012 -4.1012 -3.9455 -3.9455
-3.7598 -3.7598 -3.5447 -3.5447 -3.4673 -3.4673 -3.2418 -3.2418
-3.1210 -3.1210 -2.9095 -2.9095 -2.4483 -2.4483 -2.4046 -2.4046
-2.1980 -2.1980 -2.1517 -2.1517 7.6575 7.6575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.2278 0.2278
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798-0.7667 ( 10862 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -17.9945 -17.9945 -17.8315 -17.8315
-17.6567 -17.6567 -17.5058 -17.5058 -4.0863 -4.0863 -3.8999 -3.8999
-3.8573 -3.8573 -3.4861 -3.4861 -3.3716 -3.3716 -3.2717 -3.2717
-3.0888 -3.0888 -2.8907 -2.8907 -2.5223 -2.5223 -2.4884 -2.4884
-2.2391 -2.2391 -2.1068 -2.1068 7.6877 7.6877
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9929 0.9929
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798-0.5611 ( 10853 PWs) bands (ev):
-44.3316 -44.3316 -44.2984 -44.2984 -18.0382 -18.0382 -17.8373 -17.8373
-17.6671 -17.6671 -17.5534 -17.5534 -3.9819 -3.9819 -3.8989 -3.8989
-3.7605 -3.7605 -3.4849 -3.4849 -3.1958 -3.1958 -3.1384 -3.1384
-2.9516 -2.9516 -2.8177 -2.8177 -2.6268 -2.6268 -2.5095 -2.5095
-2.2429 -2.2429 -2.1412 -2.1412 7.4650 7.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798-0.3556 ( 10855 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0987 -18.0987 -17.8580 -17.8580
-17.7012 -17.7012 -17.5991 -17.5991 -4.0406 -4.0406 -3.8647 -3.8647
-3.6328 -3.6328 -3.2799 -3.2799 -3.2132 -3.2132 -2.8386 -2.8386
-2.7468 -2.7468 -2.7162 -2.7162 -2.5314 -2.5314 -2.4111 -2.4111
-2.2939 -2.2939 -2.2432 -2.2432 6.9520 6.9520
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3228 0.3228
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3798-0.1500 ( 10854 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1431 -18.1431 -17.9013 -17.9013
-17.7293 -17.7293 -17.6219 -17.6219 -4.1139 -4.1139 -3.9350 -3.9350
-3.5272 -3.5272 -3.3138 -3.3138 -2.9455 -2.9455 -2.6680 -2.6680
-2.5936 -2.5936 -2.5186 -2.5186 -2.4058 -2.4058 -2.3291 -2.3291
-2.2914 -2.2914 -2.2599 -2.2599 6.4921 6.4921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9992 0.2439 0.2439 0.0011 0.0011
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785-0.0000 ( 10851 PWs) bands (ev):
-44.3363 -44.3363 -44.3027 -44.3027 -18.2145 -18.2145 -17.9027 -17.9027
-17.7243 -17.7243 -17.5976 -17.5976 -4.2605 -4.2605 -4.2457 -4.2457
-3.6205 -3.6205 -3.4030 -3.4030 -2.6347 -2.6347 -2.5644 -2.5644
-2.4291 -2.4291 -2.3705 -2.3705 -2.2933 -2.2933 -2.2116 -2.2116
-2.2064 -2.2064 -2.1396 -2.1396 5.7805 5.7805
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.6411 0.6411 0.0234 0.0234 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785 0.2056 ( 10858 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1871 -18.1871 -17.8999 -17.8999
-17.7107 -17.7107 -17.5883 -17.5883 -4.2738 -4.2738 -4.1136 -4.1136
-3.6818 -3.6818 -3.3132 -3.3132 -2.8352 -2.8352 -2.5747 -2.5747
-2.5639 -2.5639 -2.4836 -2.4836 -2.3867 -2.3867 -2.3092 -2.3092
-2.1546 -2.1546 -2.0974 -2.0974 6.0214 6.0214
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9899 0.9899 0.0732 0.0732 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785 0.4111 ( 10834 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1139 -18.1139 -17.8910 -17.8910
-17.6822 -17.6822 -17.5632 -17.5632 -4.1797 -4.1797 -3.9135 -3.9135
-3.7394 -3.7394 -3.2285 -3.2285 -3.1710 -3.1710 -2.8600 -2.8600
-2.7955 -2.7955 -2.6800 -2.6800 -2.5357 -2.5357 -2.4227 -2.4227
-2.1716 -2.1716 -2.0600 -2.0600 6.6210 6.6210
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5273 0.5273
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785 0.6167 ( 10837 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0212 -18.0212 -17.8791 -17.8791
-17.6623 -17.6623 -17.5312 -17.5312 -4.0310 -4.0310 -3.8530 -3.8530
-3.7343 -3.7343 -3.4063 -3.4063 -3.2636 -3.2636 -3.1603 -3.1603
-3.0508 -3.0508 -2.8732 -2.8732 -2.5886 -2.5886 -2.4490 -2.4490
-2.2610 -2.2610 -2.0946 -2.0946 7.2753 7.2753
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8854 0.8854
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785 0.8222 ( 10842 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9500 -17.9500 -17.8727 -17.8727
-17.6596 -17.6596 -17.5081 -17.5081 -3.9996 -3.9996 -3.8978 -3.8978
-3.7204 -3.7204 -3.4665 -3.4665 -3.3786 -3.3786 -3.2333 -3.2333
-3.1620 -3.1620 -3.0249 -3.0249 -2.5409 -2.5409 -2.4110 -2.4110
-2.3517 -2.3517 -2.1910 -2.1910 7.6380 7.6380
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3206 0.3206
0.0060 0.0060 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785-0.8222 ( 10842 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9500 -17.9500 -17.8727 -17.8727
-17.6596 -17.6596 -17.5081 -17.5081 -3.9996 -3.9996 -3.8978 -3.8978
-3.7204 -3.7204 -3.4665 -3.4665 -3.3786 -3.3786 -3.2333 -3.2333
-3.1620 -3.1620 -3.0249 -3.0249 -2.5409 -2.5409 -2.4110 -2.4110
-2.3517 -2.3517 -2.1910 -2.1910 7.6380 7.6380
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3206 0.3206
0.0060 0.0060 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785-0.6167 ( 10837 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0212 -18.0212 -17.8791 -17.8791
-17.6623 -17.6623 -17.5312 -17.5312 -4.0310 -4.0310 -3.8530 -3.8530
-3.7343 -3.7343 -3.4063 -3.4063 -3.2636 -3.2636 -3.1603 -3.1603
-3.0508 -3.0508 -2.8732 -2.8732 -2.5886 -2.5886 -2.4490 -2.4490
-2.2610 -2.2610 -2.0946 -2.0946 7.2753 7.2753
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8854 0.8854
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785-0.4111 ( 10834 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1139 -18.1139 -17.8910 -17.8910
-17.6822 -17.6822 -17.5632 -17.5632 -4.1797 -4.1797 -3.9135 -3.9135
-3.7394 -3.7394 -3.2285 -3.2285 -3.1710 -3.1710 -2.8600 -2.8600
-2.7955 -2.7955 -2.6800 -2.6800 -2.5357 -2.5357 -2.4227 -2.4227
-2.1716 -2.1716 -2.0600 -2.0600 6.6210 6.6210
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5273 0.5273
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1785-0.2056 ( 10858 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1871 -18.1871 -17.8999 -17.8999
-17.7107 -17.7107 -17.5883 -17.5883 -4.2738 -4.2738 -4.1136 -4.1136
-3.6818 -3.6818 -3.3132 -3.3132 -2.8352 -2.8352 -2.5747 -2.5747
-2.5639 -2.5639 -2.4836 -2.4836 -2.3867 -2.3867 -2.3092 -2.3092
-2.1546 -2.1546 -2.0974 -2.0974 6.0214 6.0214
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9899 0.9899 0.0732 0.0732 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457-0.1111 ( 10852 PWs) bands (ev):
-44.3363 -44.3363 -44.3027 -44.3027 -18.1364 -18.1364 -18.0119 -18.0119
-17.7186 -17.7186 -17.5757 -17.5757 -4.2292 -4.2292 -3.9686 -3.9686
-3.7339 -3.7339 -3.3149 -3.3149 -2.8730 -2.8730 -2.6155 -2.6155
-2.5272 -2.5272 -2.5064 -2.5064 -2.3021 -2.3021 -2.2483 -2.2483
-2.1213 -2.1213 -2.0051 -2.0051 6.3276 6.3276
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9996 0.9996 0.9981 0.9981 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457 0.0944 ( 10860 PWs) bands (ev):
-44.3356 -44.3356 -44.3020 -44.3020 -18.1534 -18.1534 -17.9532 -17.9532
-17.7143 -17.7143 -17.5661 -17.5661 -4.2411 -4.2411 -3.9234 -3.9234
-3.8032 -3.8032 -3.3709 -3.3709 -2.8821 -2.8821 -2.6909 -2.6909
-2.5374 -2.5374 -2.5145 -2.5145 -2.3408 -2.3408 -2.2793 -2.2793
-2.1740 -2.1740 -2.0537 -2.0537 6.3432 6.3432
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.9989 0.9989 0.0027 0.0027 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457 0.3000 ( 10845 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1259 -18.1259 -17.8762 -17.8762
-17.6972 -17.6972 -17.5497 -17.5497 -4.1523 -4.1523 -3.9921 -3.9921
-3.6037 -3.6037 -3.5119 -3.5119 -3.1675 -3.1675 -2.8888 -2.8888
-2.7839 -2.7839 -2.6015 -2.6015 -2.3677 -2.3677 -2.3197 -2.3197
-2.1914 -2.1914 -2.1571 -2.1571 6.7219 6.7219
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0192 0.0192 0.0006 0.0006
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457 0.5055 ( 10842 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0717 -18.0717 -17.8133 -17.8133
-17.6683 -17.6683 -17.5379 -17.5379 -4.0725 -4.0725 -3.9094 -3.9094
-3.7507 -3.7507 -3.4852 -3.4852 -3.3280 -3.3280 -3.1436 -3.1436
-3.0552 -3.0552 -2.7783 -2.7783 -2.4614 -2.4614 -2.3865 -2.3865
-2.1958 -2.1958 -2.1574 -2.1574 7.2632 7.2632
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9505 0.9505 0.0725 0.0725
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457 0.7111 ( 10844 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -18.0202 -18.0202 -17.7880 -17.7880
-17.6438 -17.6438 -17.5367 -17.5367 -4.0453 -4.0453 -3.8905 -3.8905
-3.7761 -3.7761 -3.6494 -3.6494 -3.3263 -3.3263 -3.1995 -3.1995
-3.1185 -3.1185 -2.8748 -2.8748 -2.6207 -2.6207 -2.4751 -2.4751
-2.2070 -2.2070 -2.1583 -2.1583 7.6355 7.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9813 0.9813
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457-0.9334 ( 10849 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9995 -17.9995 -17.7993 -17.7993
-17.6556 -17.6556 -17.5365 -17.5365 -3.9967 -3.9967 -3.8685 -3.8685
-3.7961 -3.7961 -3.5613 -3.5613 -3.3228 -3.3228 -3.2372 -3.2372
-3.1309 -3.1309 -2.8539 -2.8539 -2.6377 -2.6377 -2.4536 -2.4536
-2.3103 -2.3103 -2.1991 -2.1991 7.6941 7.6941
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9152 0.9152
0.0003 0.0003 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457-0.7278 ( 10835 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0141 -18.0141 -17.8601 -17.8601
-17.6798 -17.6798 -17.5429 -17.5429 -3.9538 -3.9538 -3.7376 -3.7376
-3.7085 -3.7085 -3.5102 -3.5102 -3.4096 -3.4096 -3.0913 -3.0913
-3.0281 -3.0281 -2.7991 -2.7991 -2.5252 -2.5252 -2.4603 -2.4603
-2.2942 -2.2942 -2.2755 -2.2755 7.5125 7.5125
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9463 0.9463
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457-0.5222 ( 10838 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0418 -18.0418 -17.9585 -17.9585
-17.6963 -17.6963 -17.5585 -17.5585 -4.0393 -4.0393 -3.7960 -3.7960
-3.5598 -3.5598 -3.4078 -3.4078 -3.3151 -3.3151 -2.8348 -2.8348
-2.7829 -2.7829 -2.7546 -2.7546 -2.4735 -2.4735 -2.4093 -2.4093
-2.3121 -2.3121 -2.1356 -2.1356 7.1512 7.1512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.2934 0.2934
0.0003 0.0003 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0457-0.3167 ( 10856 PWs) bands (ev):
-44.3356 -44.3356 -44.3021 -44.3021 -18.0793 -18.0793 -18.0285 -18.0285
-17.7108 -17.7108 -17.5725 -17.5725 -4.1286 -4.1286 -3.9823 -3.9823
-3.5199 -3.5199 -3.3959 -3.3959 -3.0312 -3.0312 -2.7033 -2.7033
-2.6288 -2.6288 -2.5379 -2.5379 -2.4152 -2.4152 -2.2991 -2.2991
-2.1909 -2.1909 -2.0354 -2.0354 6.6781 6.6781
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.3921 0.3921 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470-0.1667 ( 10845 PWs) bands (ev):
-44.3362 -44.3362 -44.3028 -44.3028 -18.0842 -18.0842 -18.0357 -18.0357
-17.7419 -17.7419 -17.5869 -17.5869 -4.0717 -4.0717 -3.9170 -3.9170
-3.5502 -3.5502 -3.4463 -3.4463 -2.9413 -2.9413 -2.6732 -2.6732
-2.4748 -2.4748 -2.4600 -2.4600 -2.4217 -2.4217 -2.2540 -2.2540
-2.1957 -2.1957 -2.1131 -2.1131 6.6638 6.6638
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9809 0.9809 0.9453 0.9453 0.5086 0.5086 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470 0.0389 ( 10858 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1130 -18.1130 -17.9982 -17.9982
-17.7278 -17.7278 -17.5497 -17.5497 -4.1190 -4.1190 -3.9586 -3.9586
-3.7484 -3.7484 -3.4760 -3.4760 -2.9191 -2.9191 -2.7146 -2.7146
-2.5382 -2.5382 -2.4408 -2.4408 -2.4124 -2.4124 -2.2786 -2.2786
-2.1869 -2.1869 -2.0356 -2.0356 6.5804 6.5804
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.8085 0.8085 0.3434 0.3434 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470 0.2444 ( 10848 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.1071 -18.1071 -17.9267 -17.9267
-17.7011 -17.7011 -17.5113 -17.5113 -4.1482 -4.1482 -3.9677 -3.9677
-3.7831 -3.7831 -3.5303 -3.5303 -3.1224 -3.1224 -2.9160 -2.9160
-2.7550 -2.7550 -2.6716 -2.6716 -2.3979 -2.3979 -2.2117 -2.2117
-2.1588 -2.1588 -2.0316 -2.0316 6.7980 6.7980
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1531 0.1531 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470 0.4500 ( 10854 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0720 -18.0720 -17.8527 -17.8527
-17.6735 -17.6735 -17.4883 -17.4883 -4.1727 -4.1727 -3.9838 -3.9838
-3.7087 -3.7087 -3.5190 -3.5190 -3.4215 -3.4215 -3.1832 -3.1832
-3.0448 -3.0448 -2.7910 -2.7910 -2.3581 -2.3581 -2.2764 -2.2764
-2.1012 -2.1012 -2.0867 -2.0867 7.2005 7.2005
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470 0.6555 ( 10848 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -18.0297 -18.0297 -17.8026 -17.8026
-17.6560 -17.6560 -17.4966 -17.4966 -4.2066 -4.2066 -3.9011 -3.9011
-3.7457 -3.7457 -3.5586 -3.5586 -3.3958 -3.3958 -3.3746 -3.3746
-3.1508 -3.1508 -2.8365 -2.8365 -2.4381 -2.4381 -2.3805 -2.3805
-2.1652 -2.1652 -2.1178 -2.1178 7.5542 7.5542
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.7761 0.7761 0.0478 0.0478
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470-0.9889 ( 10837 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -18.0056 -18.0056 -17.7887 -17.7887
-17.6576 -17.6576 -17.5391 -17.5391 -4.1545 -4.1545 -3.7739 -3.7739
-3.7203 -3.7203 -3.5773 -3.5773 -3.3909 -3.3909 -3.2767 -3.2767
-3.0359 -3.0359 -2.8290 -2.8290 -2.6270 -2.6270 -2.4696 -2.4696
-2.2662 -2.2662 -2.2183 -2.2183 7.7025 7.7025
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2470-0.7834 ( 10839 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0144 -18.0144 -17.8129 -17.8129
-17.6846 -17.6846 -17.5899 -17.5899 -3.9624 -3.9624 -3.7277 -3.7277
-3.6221 -3.6221 -3.4794 -3.4794 -3.2359 -3.2359 -3.1257 -3.1257
-2.9141 -2.9141 -2.7882 -2.7882 -2.7430 -2.7430 -2.4555 -2.4555
-2.4189 -2.4189 -2.3491 -2.3491 7.6325 7.6325
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255
0.4585 0.4585 0.0050 0.0050 0.0000 0.0000
k = 0.4000 0.2470-0.5778 ( 10834 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0441 -18.0441 -17.8873 -17.8873
-17.7174 -17.7174 -17.6147 -17.6147 -3.9187 -3.9187 -3.6133 -3.6133
-3.4813 -3.4813 -3.3841 -3.3841 -3.2823 -3.2823 -2.7990 -2.7990
-2.7697 -2.7697 -2.7493 -2.7493 -2.6413 -2.6413 -2.4817 -2.4817
-2.4514 -2.4514 -2.3257 -2.3257 7.3415 7.3415
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884
0.9021 0.9021 0.0009 0.0009 0.0000 0.0000
k = 0.4000 0.2470-0.3722 ( 10825 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.0676 -18.0676 -17.9832 -17.9832
-17.7376 -17.7376 -17.6112 -17.6112 -4.0154 -4.0154 -3.7196 -3.7196
-3.4961 -3.4961 -3.3314 -3.3314 -3.0886 -3.0886 -2.7649 -2.7649
-2.6173 -2.6173 -2.5644 -2.5644 -2.4752 -2.4752 -2.4000 -2.4000
-2.2737 -2.2737 -2.2182 -2.2182 6.9769 6.9769
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.1739 0.1739
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483-0.2222 ( 10826 PWs) bands (ev):
-44.3362 -44.3362 -44.3028 -44.3028 -18.0824 -18.0824 -17.9676 -17.9676
-17.7685 -17.7685 -17.6399 -17.6399 -3.9753 -3.9753 -3.5375 -3.5375
-3.5072 -3.5072 -3.3220 -3.3220 -3.0331 -3.0331 -2.7303 -2.7303
-2.7069 -2.7069 -2.5098 -2.5098 -2.4628 -2.4628 -2.4038 -2.4038
-2.2950 -2.2950 -2.1408 -2.1408 7.0929 7.0930
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9985 0.9985 0.9552 0.9552 0.2172 0.2172
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483-0.0167 ( 10848 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.0633 -18.0633 -17.9969 -17.9969
-17.7521 -17.7521 -17.5859 -17.5859 -3.9773 -3.9773 -3.7182 -3.7182
-3.6657 -3.6657 -3.4082 -3.4082 -3.0408 -3.0408 -2.7818 -2.7818
-2.6245 -2.6245 -2.4847 -2.4847 -2.3816 -2.3816 -2.3311 -2.3311
-2.3259 -2.3259 -2.1885 -2.1885 7.0900 7.0900
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9907 0.9907 0.0516 0.0516 0.0013 0.0013
0.0009 0.0009 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483 0.1889 ( 10854 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0504 -18.0504 -17.9611 -17.9611
-17.7184 -17.7184 -17.5228 -17.5228 -3.9585 -3.9585 -3.8782 -3.8782
-3.8502 -3.8502 -3.4680 -3.4680 -3.2044 -3.2044 -2.8626 -2.8626
-2.7683 -2.7683 -2.6556 -2.6556 -2.4553 -2.4553 -2.3588 -2.3588
-2.1850 -2.1850 -2.0985 -2.0985 7.1726 7.1726
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0101 0.0101
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483 0.3944 ( 10882 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0338 -18.0338 -17.8984 -17.8984
-17.6828 -17.6828 -17.4732 -17.4732 -4.1450 -4.1450 -3.9335 -3.9335
-3.8359 -3.8359 -3.5174 -3.5174 -3.4727 -3.4727 -2.9856 -2.9856
-2.9669 -2.9669 -2.8996 -2.8996 -2.4109 -2.4109 -2.3139 -2.3139
-2.1016 -2.1016 -2.0435 -2.0435 7.3535 7.3535
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.3199 0.3199 0.0004 0.0004
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483 0.6000 ( 10886 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -18.0116 -18.0116 -17.8509 -17.8509
-17.6622 -17.6622 -17.4577 -17.4577 -4.2634 -4.2634 -3.9493 -3.9493
-3.8019 -3.8019 -3.6914 -3.6914 -3.4345 -3.4345 -3.2020 -3.2020
-3.0494 -3.0494 -2.9160 -2.9160 -2.4363 -2.4363 -2.3018 -2.3018
-2.1016 -2.1016 -2.0481 -2.0481 7.5357 7.5357
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.7522 0.7522 0.0002 0.0002
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483-1.0445 ( 10845 PWs) bands (ev):
-44.3301 -44.3301 -44.2971 -44.2971 -17.9993 -17.9993 -17.8336 -17.8336
-17.6666 -17.6666 -17.4876 -17.4876 -4.2470 -4.2470 -3.8570 -3.8570
-3.7813 -3.7813 -3.6178 -3.6178 -3.3792 -3.3792 -3.3064 -3.3064
-2.9891 -2.9891 -2.8460 -2.8460 -2.5381 -2.5381 -2.3742 -2.3742
-2.1956 -2.1956 -2.1161 -2.1161 7.6639 7.6639
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0305 0.0305
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483-0.8389 ( 10862 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0110 -18.0110 -17.8395 -17.8395
-17.6939 -17.6939 -17.5554 -17.5554 -4.0743 -4.0743 -3.7392 -3.7392
-3.6531 -3.6531 -3.3723 -3.3723 -3.3098 -3.3098 -3.3008 -3.3008
-2.8378 -2.8378 -2.7043 -2.7043 -2.6951 -2.6951 -2.4514 -2.4514
-2.3659 -2.3659 -2.2548 -2.2548 7.7218 7.7218
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9022 0.9022
0.0168 0.0168 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4483-0.6334 ( 10876 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0446 -18.0446 -17.8606 -17.8606
-17.7309 -17.7309 -17.6298 -17.6298 -3.9157 -3.9157 -3.5804 -3.5804
-3.4221 -3.4221 -3.3719 -3.3719 -3.2349 -3.2349 -2.9512 -2.9512
-2.8314 -2.8314 -2.6528 -2.6528 -2.5652 -2.5652 -2.5524 -2.5524
-2.4335 -2.4335 -2.3832 -2.3832 7.5668 7.5668
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.7114 0.7114 0.0576 0.0576 0.0000 0.0000
k = 0.4000 0.4483-0.4278 ( 10819 PWs) bands (ev):
-44.3354 -44.3354 -44.3022 -44.3022 -18.0762 -18.0762 -17.9080 -17.9080
-17.7602 -17.7602 -17.6623 -17.6623 -3.9298 -3.9298 -3.4823 -3.4823
-3.3373 -3.3373 -3.2948 -3.2948 -3.1542 -3.1542 -2.7847 -2.7847
-2.7219 -2.7219 -2.6537 -2.6537 -2.6084 -2.6084 -2.4709 -2.4709
-2.3798 -2.3798 -2.2100 -2.2100 7.2541 7.2542
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9747 0.9747
0.0456 0.0456 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569 0.0000 ( 10848 PWs) bands (ev):
-44.3362 -44.3362 -44.3028 -44.3028 -18.1178 -18.1178 -17.9128 -17.9128
-17.7607 -17.7607 -17.6672 -17.6672 -4.0075 -4.0075 -3.7280 -3.7280
-3.3677 -3.3677 -3.2412 -3.2412 -2.8552 -2.8552 -2.7430 -2.7430
-2.7043 -2.7043 -2.6596 -2.6596 -2.4823 -2.4823 -2.4000 -2.4000
-2.2852 -2.2852 -2.1439 -2.1439 6.7516 6.7516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.1740 0.1740
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569 0.2056 ( 10857 PWs) bands (ev):
-44.3355 -44.3355 -44.3022 -44.3022 -18.0980 -18.0980 -17.9179 -17.9179
-17.7471 -17.7471 -17.6395 -17.6395 -4.0057 -4.0057 -3.6833 -3.6833
-3.5162 -3.5162 -3.1856 -3.1856 -3.0502 -3.0502 -2.7847 -2.7847
-2.7437 -2.7437 -2.5833 -2.5833 -2.4925 -2.4925 -2.3665 -2.3665
-2.3249 -2.3249 -2.2361 -2.2361 6.9420 6.9420
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0176 0.0176
0.0008 0.0008 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569 0.4111 ( 10856 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0500 -18.0500 -17.9188 -17.9188
-17.7165 -17.7165 -17.5740 -17.5740 -3.9739 -3.9739 -3.7925 -3.7925
-3.6396 -3.6396 -3.3131 -3.3131 -3.1730 -3.1730 -3.0411 -3.0411
-2.7213 -2.7213 -2.6324 -2.6324 -2.5592 -2.5592 -2.4833 -2.4833
-2.3145 -2.3145 -2.1718 -2.1718 7.3552 7.3552
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897
0.0004 0.0004 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569 0.6167 ( 10874 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0044 -18.0044 -17.8996 -17.8996
-17.6849 -17.6849 -17.5050 -17.5050 -4.0601 -4.0601 -3.8831 -3.8831
-3.8128 -3.8128 -3.4419 -3.4419 -3.3662 -3.3662 -3.1398 -3.1398
-2.8877 -2.8877 -2.8296 -2.8296 -2.5551 -2.5551 -2.4011 -2.4011
-2.2345 -2.2345 -2.0783 -2.0783 7.5924 7.5925
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1856 0.1856
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569 0.8222 ( 10867 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -17.9836 -17.9836 -17.8732 -17.8732
-17.6657 -17.6657 -17.4620 -17.4620 -4.2079 -4.2079 -3.9567 -3.9567
-3.8167 -3.8167 -3.6684 -3.6684 -3.4290 -3.4290 -3.1070 -3.1070
-3.0139 -3.0139 -2.9934 -2.9934 -2.4782 -2.4782 -2.3456 -2.3456
-2.1378 -2.1378 -2.0643 -2.0643 7.6295 7.6295
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0038 0.0038
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569-0.8222 ( 10867 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -17.9836 -17.9836 -17.8732 -17.8732
-17.6657 -17.6657 -17.4620 -17.4620 -4.2079 -4.2079 -3.9567 -3.9567
-3.8167 -3.8167 -3.6684 -3.6684 -3.4290 -3.4290 -3.1070 -3.1070
-3.0139 -3.0139 -2.9934 -2.9934 -2.4782 -2.4782 -2.3456 -2.3456
-2.1378 -2.1378 -2.0643 -2.0643 7.6295 7.6296
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0038 0.0038
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569-0.6167 ( 10874 PWs) bands (ev):
-44.3315 -44.3315 -44.2984 -44.2984 -18.0044 -18.0044 -17.8996 -17.8996
-17.6849 -17.6849 -17.5050 -17.5050 -4.0601 -4.0601 -3.8831 -3.8831
-3.8128 -3.8128 -3.4419 -3.4419 -3.3662 -3.3662 -3.1398 -3.1398
-2.8877 -2.8877 -2.8296 -2.8296 -2.5551 -2.5551 -2.4011 -2.4011
-2.2345 -2.2345 -2.0783 -2.0783 7.5924 7.5925
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1856 0.1856
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569-0.4111 ( 10856 PWs) bands (ev):
-44.3336 -44.3336 -44.3004 -44.3004 -18.0500 -18.0500 -17.9188 -17.9188
-17.7165 -17.7165 -17.5740 -17.5740 -3.9739 -3.9739 -3.7925 -3.7925
-3.6396 -3.6396 -3.3131 -3.3131 -3.1730 -3.1730 -3.0411 -3.0411
-2.7213 -2.7213 -2.6324 -2.6324 -2.5592 -2.5592 -2.4833 -2.4833
-2.3145 -2.3145 -2.1718 -2.1718 7.3552 7.3552
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897
0.0004 0.0004 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.3569-0.2056 ( 10857 PWs) bands (ev):
-44.3355 -44.3355 -44.3022 -44.3022 -18.0980 -18.0980 -17.9179 -17.9179
-17.7471 -17.7471 -17.6395 -17.6395 -4.0057 -4.0057 -3.6833 -3.6833
-3.5162 -3.5162 -3.1856 -3.1856 -3.0502 -3.0502 -2.7847 -2.7847
-2.7437 -2.7437 -2.5833 -2.5833 -2.4925 -2.4925 -2.3665 -2.3665
-2.3249 -2.3249 -2.2361 -2.2361 6.9420 6.9420
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0176 0.0176
0.0008 0.0008 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556-0.0556 ( 10869 PWs) bands (ev):
-44.3363 -44.3363 -44.3028 -44.3028 -18.1475 -18.1475 -17.9534 -17.9534
-17.7311 -17.7311 -17.6167 -17.6167 -4.1844 -4.1844 -3.8378 -3.8378
-3.7112 -3.7112 -3.1982 -3.1982 -2.8214 -2.8214 -2.6883 -2.6883
-2.6405 -2.6405 -2.4612 -2.4612 -2.3853 -2.3853 -2.2255 -2.2255
-2.2002 -2.2002 -2.1540 -2.1540 6.3674 6.3674
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9498 0.9498 0.0667 0.0667 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556 0.1500 ( 10854 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1431 -18.1431 -17.9013 -17.9013
-17.7293 -17.7293 -17.6219 -17.6219 -4.1139 -4.1139 -3.9350 -3.9350
-3.5272 -3.5272 -3.3138 -3.3138 -2.9455 -2.9455 -2.6680 -2.6680
-2.5936 -2.5936 -2.5186 -2.5186 -2.4058 -2.4058 -2.3291 -2.3291
-2.2914 -2.2914 -2.2599 -2.2599 6.4922 6.4922
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9992 0.2439 0.2439 0.0011 0.0011
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556 0.3556 ( 10855 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0987 -18.0987 -17.8580 -17.8580
-17.7012 -17.7012 -17.5991 -17.5991 -4.0406 -4.0406 -3.8647 -3.8647
-3.6328 -3.6328 -3.2799 -3.2799 -3.2132 -3.2132 -2.8386 -2.8386
-2.7468 -2.7468 -2.7162 -2.7162 -2.5314 -2.5314 -2.4111 -2.4111
-2.2939 -2.2939 -2.2432 -2.2432 6.9520 6.9520
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3228 0.3228
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556 0.5611 ( 10853 PWs) bands (ev):
-44.3316 -44.3316 -44.2984 -44.2984 -18.0382 -18.0382 -17.8373 -17.8373
-17.6671 -17.6671 -17.5534 -17.5534 -3.9819 -3.9819 -3.8989 -3.8989
-3.7605 -3.7605 -3.4849 -3.4849 -3.1958 -3.1958 -3.1384 -3.1384
-2.9516 -2.9516 -2.8177 -2.8177 -2.6268 -2.6268 -2.5095 -2.5095
-2.2429 -2.2429 -2.1412 -2.1412 7.4650 7.4650
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556 0.7667 ( 10862 PWs) bands (ev):
-44.3302 -44.3302 -44.2971 -44.2971 -17.9945 -17.9945 -17.8315 -17.8315
-17.6567 -17.6567 -17.5058 -17.5058 -4.0863 -4.0863 -3.8999 -3.8999
-3.8573 -3.8573 -3.4861 -3.4861 -3.3716 -3.3716 -3.2717 -3.2717
-3.0888 -3.0888 -2.8907 -2.8907 -2.5223 -2.5223 -2.4884 -2.4884
-2.2391 -2.2391 -2.1068 -2.1068 7.6877 7.6877
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9929 0.9929
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556-0.8778 ( 10846 PWs) bands (ev):
-44.3302 -44.3302 -44.2970 -44.2970 -17.9864 -17.9864 -17.8516 -17.8516
-17.6640 -17.6640 -17.4849 -17.4849 -4.1012 -4.1012 -3.9455 -3.9455
-3.7598 -3.7598 -3.5447 -3.5447 -3.4673 -3.4673 -3.2418 -3.2418
-3.1210 -3.1210 -2.9095 -2.9095 -2.4483 -2.4483 -2.4046 -2.4046
-2.1980 -2.1980 -2.1517 -2.1517 7.6575 7.6575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8795 0.8795 0.2278 0.2278
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556-0.6722 ( 10845 PWs) bands (ev):
-44.3316 -44.3316 -44.2983 -44.2983 -18.0040 -18.0040 -17.9125 -17.9125
-17.6762 -17.6762 -17.4994 -17.4994 -4.0434 -4.0434 -3.8448 -3.8448
-3.7915 -3.7915 -3.4943 -3.4943 -3.4161 -3.4161 -3.1125 -3.1125
-2.9635 -2.9635 -2.8868 -2.8868 -2.5161 -2.5161 -2.2972 -2.2972
-2.2615 -2.2615 -2.0837 -2.0837 7.4855 7.4855
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556-0.4667 ( 10854 PWs) bands (ev):
-44.3337 -44.3337 -44.3003 -44.3003 -18.0423 -18.0423 -17.9765 -17.9765
-17.6946 -17.6946 -17.5392 -17.5392 -4.0483 -4.0483 -3.9332 -3.9332
-3.6227 -3.6227 -3.3962 -3.3962 -3.2083 -3.2083 -2.9678 -2.9678
-2.7584 -2.7584 -2.6622 -2.6622 -2.5051 -2.5051 -2.4378 -2.4378
-2.2013 -2.2013 -2.0278 -2.0278 7.1400 7.1400
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.7717 0.7717
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.1556-0.2611 ( 10857 PWs) bands (ev):
-44.3355 -44.3355 -44.3021 -44.3021 -18.1067 -18.1067 -17.9851 -17.9851
-17.7161 -17.7161 -17.5849 -17.5849 -4.1564 -4.1564 -3.8669 -3.8669
-3.6651 -3.6651 -3.2514 -3.2514 -3.0115 -3.0115 -2.7417 -2.7417
-2.6229 -2.6229 -2.5507 -2.5507 -2.4334 -2.4334 -2.3397 -2.3397
-2.1807 -2.1807 -2.0532 -2.0532 6.6492 6.6492
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.7106 0.7106 0.0025 0.0025
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is -2.4212 ev
! total energy = -158.44633362 Ry
Harris-Foulkes estimate = -158.44633363 Ry
estimated scf accuracy < 3.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.18170021 Ry
hartree contribution = 48.89636128 Ry
xc contribution = -35.69660165 Ry
ewald contribution = -90.46364709 Ry
smearing contrib. (-TS) = -0.00074596 Ry
convergence has been achieved in 17 iterations
Writing output data file LiO2.save
init_run : 6.93s CPU 7.08s WALL ( 1 calls)
electrons : 284.10s CPU 287.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 6.78s CPU 6.88s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 240.26s CPU 242.88s WALL ( 18 calls)
sum_band : 43.38s CPU 43.68s WALL ( 18 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls)
v_h : 0.01s CPU 0.01s WALL ( 18 calls)
v_xc : 0.11s CPU 0.11s WALL ( 18 calls)
newd : 0.22s CPU 0.24s WALL ( 18 calls)
mix_rho : 0.11s CPU 0.10s WALL ( 18 calls)
Called by c_bands:
init_us_2 : 0.91s CPU 0.98s WALL ( 4181 calls)
cegterg : 232.93s CPU 234.76s WALL ( 2034 calls)
Called by sum_band:
sum_band:bec : 0.90s CPU 0.92s WALL ( 2034 calls)
addusdens : 0.25s CPU 0.23s WALL ( 18 calls)
Called by *egterg:
h_psi : 193.85s CPU 195.55s WALL ( 6214 calls)
s_psi : 3.36s CPU 3.33s WALL ( 6214 calls)
g_psi : 0.38s CPU 0.42s WALL ( 4067 calls)
cdiaghg : 20.04s CPU 20.24s WALL ( 5988 calls)
cegterg:over : 5.61s CPU 5.48s WALL ( 4067 calls)
cegterg:upda : 5.13s CPU 5.22s WALL ( 4067 calls)
cegterg:last : 1.88s CPU 1.96s WALL ( 2034 calls)
cdiaghg:chol : 1.35s CPU 1.32s WALL ( 5988 calls)
cdiaghg:inve : 0.44s CPU 0.44s WALL ( 5988 calls)
cdiaghg:para : 1.27s CPU 1.29s WALL ( 11976 calls)
Called by h_psi:
h_psi:vloc : 183.90s CPU 185.31s WALL ( 6214 calls)
h_psi:vnl : 9.00s CPU 9.39s WALL ( 6214 calls)
add_vuspsi : 3.62s CPU 3.82s WALL ( 6214 calls)
General routines
calbec : 7.10s CPU 7.33s WALL ( 8248 calls)
fft : 0.14s CPU 0.14s WALL ( 344 calls)
fftw : 209.27s CPU 211.08s WALL ( 914508 calls)
Parallel routines
fft_scatter : 64.75s CPU 65.74s WALL ( 914852 calls)
PWSCF : 4m58.67s CPU 5m 5.06s WALL
This run was terminated on: 20:41: 0 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=