Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:12
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 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 9 5 1 409 172 30
Max 10 6 2 418 187 44
Sum 337 195 69 14855 6533 1399
bravais-lattice index = 14
lattice parameter (alat) = 2.3606 a.u.
unit-cell volume = 150.9855 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 14
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 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)= 2.360646 celldm(2)= 2.372278 celldm(3)= 4.902406
celldm(4)= 0.161405 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 2.372278 0.000000 )
a(3) = ( 0.000000 0.791271 4.838127 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.421536 -0.068942 )
b(3) = ( 0.000000 0.000000 0.206692 )
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
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
4 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
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 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [1,0,0]
-s_h -4
inv. 180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 180 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016447
k( 2) = ( 0.0000000 0.0000000 0.0516729), wk = 0.0032895
k( 3) = ( 0.0000000 0.0000000 -0.1033458), wk = 0.0016447
k( 4) = ( 0.0000000 0.0526920 -0.0086177), wk = 0.0032895
k( 5) = ( 0.0000000 0.0526920 0.0430552), wk = 0.0032895
k( 6) = ( 0.0000000 0.0526920 -0.1119635), wk = 0.0032895
k( 7) = ( 0.0000000 0.0526920 -0.0602906), wk = 0.0032895
k( 8) = ( 0.0000000 0.1053839 -0.0172354), wk = 0.0032895
k( 9) = ( 0.0000000 0.1053839 0.0344374), wk = 0.0032895
k( 10) = ( 0.0000000 0.1053839 -0.1205812), wk = 0.0032895
k( 11) = ( 0.0000000 0.1053839 -0.0689083), wk = 0.0032895
k( 12) = ( 0.0000000 0.1580759 -0.0258532), wk = 0.0032895
k( 13) = ( 0.0000000 0.1580759 0.0258197), wk = 0.0032895
k( 14) = ( 0.0000000 0.1580759 -0.1291989), wk = 0.0032895
k( 15) = ( 0.0000000 0.1580759 -0.0775260), wk = 0.0032895
k( 16) = ( 0.0000000 -0.2107679 0.0344709), wk = 0.0016447
k( 17) = ( 0.0000000 -0.2107679 0.0861438), wk = 0.0032895
k( 18) = ( 0.0000000 -0.2107679 -0.0688749), wk = 0.0016447
k( 19) = ( 0.0526316 -0.0000000 -0.0000000), wk = 0.0032895
k( 20) = ( 0.0526316 -0.0000000 0.0516729), wk = 0.0065789
k( 21) = ( 0.0526316 -0.0000000 -0.1033458), wk = 0.0032895
k( 22) = ( 0.0526316 0.0526920 -0.0086177), wk = 0.0065789
k( 23) = ( 0.0526316 0.0526920 0.0430552), wk = 0.0065789
k( 24) = ( 0.0526316 0.0526920 -0.1119635), wk = 0.0065789
k( 25) = ( 0.0526316 0.0526920 -0.0602906), wk = 0.0065789
k( 26) = ( 0.0526316 0.1053839 -0.0172354), wk = 0.0065789
k( 27) = ( 0.0526316 0.1053839 0.0344374), wk = 0.0065789
k( 28) = ( 0.0526316 0.1053839 -0.1205812), wk = 0.0065789
k( 29) = ( 0.0526316 0.1053839 -0.0689083), wk = 0.0065789
k( 30) = ( 0.0526316 0.1580759 -0.0258532), wk = 0.0065789
k( 31) = ( 0.0526316 0.1580759 0.0258197), wk = 0.0065789
k( 32) = ( 0.0526316 0.1580759 -0.1291989), wk = 0.0065789
k( 33) = ( 0.0526316 0.1580759 -0.0775260), wk = 0.0065789
k( 34) = ( 0.0526316 -0.2107679 0.0344709), wk = 0.0032895
k( 35) = ( 0.0526316 -0.2107679 0.0861438), wk = 0.0065789
k( 36) = ( 0.0526316 -0.2107679 -0.0688749), wk = 0.0032895
k( 37) = ( 0.1052632 -0.0000000 -0.0000000), wk = 0.0032895
k( 38) = ( 0.1052632 -0.0000000 0.0516729), wk = 0.0065789
k( 39) = ( 0.1052632 -0.0000000 -0.1033458), wk = 0.0032895
k( 40) = ( 0.1052632 0.0526920 -0.0086177), wk = 0.0065789
k( 41) = ( 0.1052632 0.0526920 0.0430552), wk = 0.0065789
k( 42) = ( 0.1052632 0.0526920 -0.1119635), wk = 0.0065789
k( 43) = ( 0.1052632 0.0526920 -0.0602906), wk = 0.0065789
k( 44) = ( 0.1052632 0.1053839 -0.0172354), wk = 0.0065789
k( 45) = ( 0.1052632 0.1053839 0.0344374), wk = 0.0065789
k( 46) = ( 0.1052632 0.1053839 -0.1205812), wk = 0.0065789
k( 47) = ( 0.1052632 0.1053839 -0.0689083), wk = 0.0065789
k( 48) = ( 0.1052632 0.1580759 -0.0258532), wk = 0.0065789
k( 49) = ( 0.1052632 0.1580759 0.0258197), wk = 0.0065789
k( 50) = ( 0.1052632 0.1580759 -0.1291989), wk = 0.0065789
k( 51) = ( 0.1052632 0.1580759 -0.0775260), wk = 0.0065789
k( 52) = ( 0.1052632 -0.2107679 0.0344709), wk = 0.0032895
k( 53) = ( 0.1052632 -0.2107679 0.0861438), wk = 0.0065789
k( 54) = ( 0.1052632 -0.2107679 -0.0688749), wk = 0.0032895
k( 55) = ( 0.1578947 -0.0000000 -0.0000000), wk = 0.0032895
k( 56) = ( 0.1578947 -0.0000000 0.0516729), wk = 0.0065789
k( 57) = ( 0.1578947 -0.0000000 -0.1033458), wk = 0.0032895
k( 58) = ( 0.1578947 0.0526920 -0.0086177), wk = 0.0065789
k( 59) = ( 0.1578947 0.0526920 0.0430552), wk = 0.0065789
k( 60) = ( 0.1578947 0.0526920 -0.1119635), wk = 0.0065789
k( 61) = ( 0.1578947 0.0526920 -0.0602906), wk = 0.0065789
k( 62) = ( 0.1578947 0.1053839 -0.0172354), wk = 0.0065789
k( 63) = ( 0.1578947 0.1053839 0.0344374), wk = 0.0065789
k( 64) = ( 0.1578947 0.1053839 -0.1205812), wk = 0.0065789
k( 65) = ( 0.1578947 0.1053839 -0.0689083), wk = 0.0065789
k( 66) = ( 0.1578947 0.1580759 -0.0258532), wk = 0.0065789
k( 67) = ( 0.1578947 0.1580759 0.0258197), wk = 0.0065789
k( 68) = ( 0.1578947 0.1580759 -0.1291989), wk = 0.0065789
k( 69) = ( 0.1578947 0.1580759 -0.0775260), wk = 0.0065789
k( 70) = ( 0.1578947 -0.2107679 0.0344709), wk = 0.0032895
k( 71) = ( 0.1578947 -0.2107679 0.0861438), wk = 0.0065789
k( 72) = ( 0.1578947 -0.2107679 -0.0688749), wk = 0.0032895
k( 73) = ( 0.2105263 -0.0000000 -0.0000000), wk = 0.0032895
k( 74) = ( 0.2105263 -0.0000000 0.0516729), wk = 0.0065789
k( 75) = ( 0.2105263 -0.0000000 -0.1033458), wk = 0.0032895
k( 76) = ( 0.2105263 0.0526920 -0.0086177), wk = 0.0065789
k( 77) = ( 0.2105263 0.0526920 0.0430552), wk = 0.0065789
k( 78) = ( 0.2105263 0.0526920 -0.1119635), wk = 0.0065789
k( 79) = ( 0.2105263 0.0526920 -0.0602906), wk = 0.0065789
k( 80) = ( 0.2105263 0.1053839 -0.0172354), wk = 0.0065789
k( 81) = ( 0.2105263 0.1053839 0.0344374), wk = 0.0065789
k( 82) = ( 0.2105263 0.1053839 -0.1205812), wk = 0.0065789
k( 83) = ( 0.2105263 0.1053839 -0.0689083), wk = 0.0065789
k( 84) = ( 0.2105263 0.1580759 -0.0258532), wk = 0.0065789
k( 85) = ( 0.2105263 0.1580759 0.0258197), wk = 0.0065789
k( 86) = ( 0.2105263 0.1580759 -0.1291989), wk = 0.0065789
k( 87) = ( 0.2105263 0.1580759 -0.0775260), wk = 0.0065789
k( 88) = ( 0.2105263 -0.2107679 0.0344709), wk = 0.0032895
k( 89) = ( 0.2105263 -0.2107679 0.0861438), wk = 0.0065789
k( 90) = ( 0.2105263 -0.2107679 -0.0688749), wk = 0.0032895
k( 91) = ( 0.2631579 -0.0000000 -0.0000000), wk = 0.0032895
k( 92) = ( 0.2631579 -0.0000000 0.0516729), wk = 0.0065789
k( 93) = ( 0.2631579 -0.0000000 -0.1033458), wk = 0.0032895
k( 94) = ( 0.2631579 0.0526920 -0.0086177), wk = 0.0065789
k( 95) = ( 0.2631579 0.0526920 0.0430552), wk = 0.0065789
k( 96) = ( 0.2631579 0.0526920 -0.1119635), wk = 0.0065789
k( 97) = ( 0.2631579 0.0526920 -0.0602906), wk = 0.0065789
k( 98) = ( 0.2631579 0.1053839 -0.0172354), wk = 0.0065789
k( 99) = ( 0.2631579 0.1053839 0.0344374), wk = 0.0065789
k( 100) = ( 0.2631579 0.1053839 -0.1205812), wk = 0.0065789
k( 101) = ( 0.2631579 0.1053839 -0.0689083), wk = 0.0065789
k( 102) = ( 0.2631579 0.1580759 -0.0258532), wk = 0.0065789
k( 103) = ( 0.2631579 0.1580759 0.0258197), wk = 0.0065789
k( 104) = ( 0.2631579 0.1580759 -0.1291989), wk = 0.0065789
k( 105) = ( 0.2631579 0.1580759 -0.0775260), wk = 0.0065789
k( 106) = ( 0.2631579 -0.2107679 0.0344709), wk = 0.0032895
k( 107) = ( 0.2631579 -0.2107679 0.0861438), wk = 0.0065789
k( 108) = ( 0.2631579 -0.2107679 -0.0688749), wk = 0.0032895
k( 109) = ( 0.3157895 -0.0000000 -0.0000000), wk = 0.0032895
k( 110) = ( 0.3157895 -0.0000000 0.0516729), wk = 0.0065789
k( 111) = ( 0.3157895 -0.0000000 -0.1033458), wk = 0.0032895
k( 112) = ( 0.3157895 0.0526920 -0.0086177), wk = 0.0065789
k( 113) = ( 0.3157895 0.0526920 0.0430552), wk = 0.0065789
k( 114) = ( 0.3157895 0.0526920 -0.1119635), wk = 0.0065789
k( 115) = ( 0.3157895 0.0526920 -0.0602906), wk = 0.0065789
k( 116) = ( 0.3157895 0.1053839 -0.0172354), wk = 0.0065789
k( 117) = ( 0.3157895 0.1053839 0.0344374), wk = 0.0065789
k( 118) = ( 0.3157895 0.1053839 -0.1205812), wk = 0.0065789
k( 119) = ( 0.3157895 0.1053839 -0.0689083), wk = 0.0065789
k( 120) = ( 0.3157895 0.1580759 -0.0258532), wk = 0.0065789
k( 121) = ( 0.3157895 0.1580759 0.0258197), wk = 0.0065789
k( 122) = ( 0.3157895 0.1580759 -0.1291989), wk = 0.0065789
k( 123) = ( 0.3157895 0.1580759 -0.0775260), wk = 0.0065789
k( 124) = ( 0.3157895 -0.2107679 0.0344709), wk = 0.0032895
k( 125) = ( 0.3157895 -0.2107679 0.0861438), wk = 0.0065789
k( 126) = ( 0.3157895 -0.2107679 -0.0688749), wk = 0.0032895
k( 127) = ( 0.3684211 -0.0000000 -0.0000000), wk = 0.0032895
k( 128) = ( 0.3684211 -0.0000000 0.0516729), wk = 0.0065789
k( 129) = ( 0.3684211 -0.0000000 -0.1033458), wk = 0.0032895
k( 130) = ( 0.3684211 0.0526920 -0.0086177), wk = 0.0065789
k( 131) = ( 0.3684211 0.0526920 0.0430552), wk = 0.0065789
k( 132) = ( 0.3684211 0.0526920 -0.1119635), wk = 0.0065789
k( 133) = ( 0.3684211 0.0526920 -0.0602906), wk = 0.0065789
k( 134) = ( 0.3684211 0.1053839 -0.0172354), wk = 0.0065789
k( 135) = ( 0.3684211 0.1053839 0.0344374), wk = 0.0065789
k( 136) = ( 0.3684211 0.1053839 -0.1205812), wk = 0.0065789
k( 137) = ( 0.3684211 0.1053839 -0.0689083), wk = 0.0065789
k( 138) = ( 0.3684211 0.1580759 -0.0258532), wk = 0.0065789
k( 139) = ( 0.3684211 0.1580759 0.0258197), wk = 0.0065789
k( 140) = ( 0.3684211 0.1580759 -0.1291989), wk = 0.0065789
k( 141) = ( 0.3684211 0.1580759 -0.0775260), wk = 0.0065789
k( 142) = ( 0.3684211 -0.2107679 0.0344709), wk = 0.0032895
k( 143) = ( 0.3684211 -0.2107679 0.0861438), wk = 0.0065789
k( 144) = ( 0.3684211 -0.2107679 -0.0688749), wk = 0.0032895
k( 145) = ( 0.4210526 -0.0000000 -0.0000000), wk = 0.0032895
k( 146) = ( 0.4210526 -0.0000000 0.0516729), wk = 0.0065789
k( 147) = ( 0.4210526 -0.0000000 -0.1033458), wk = 0.0032895
k( 148) = ( 0.4210526 0.0526920 -0.0086177), wk = 0.0065789
k( 149) = ( 0.4210526 0.0526920 0.0430552), wk = 0.0065789
k( 150) = ( 0.4210526 0.0526920 -0.1119635), wk = 0.0065789
k( 151) = ( 0.4210526 0.0526920 -0.0602906), wk = 0.0065789
k( 152) = ( 0.4210526 0.1053839 -0.0172354), wk = 0.0065789
k( 153) = ( 0.4210526 0.1053839 0.0344374), wk = 0.0065789
k( 154) = ( 0.4210526 0.1053839 -0.1205812), wk = 0.0065789
k( 155) = ( 0.4210526 0.1053839 -0.0689083), wk = 0.0065789
k( 156) = ( 0.4210526 0.1580759 -0.0258532), wk = 0.0065789
k( 157) = ( 0.4210526 0.1580759 0.0258197), wk = 0.0065789
k( 158) = ( 0.4210526 0.1580759 -0.1291989), wk = 0.0065789
k( 159) = ( 0.4210526 0.1580759 -0.0775260), wk = 0.0065789
k( 160) = ( 0.4210526 -0.2107679 0.0344709), wk = 0.0032895
k( 161) = ( 0.4210526 -0.2107679 0.0861438), wk = 0.0065789
k( 162) = ( 0.4210526 -0.2107679 -0.0688749), wk = 0.0032895
k( 163) = ( 0.4736842 -0.0000000 -0.0000000), wk = 0.0032895
k( 164) = ( 0.4736842 -0.0000000 0.0516729), wk = 0.0065789
k( 165) = ( 0.4736842 -0.0000000 -0.1033458), wk = 0.0032895
k( 166) = ( 0.4736842 0.0526920 -0.0086177), wk = 0.0065789
k( 167) = ( 0.4736842 0.0526920 0.0430552), wk = 0.0065789
k( 168) = ( 0.4736842 0.0526920 -0.1119635), wk = 0.0065789
k( 169) = ( 0.4736842 0.0526920 -0.0602906), wk = 0.0065789
k( 170) = ( 0.4736842 0.1053839 -0.0172354), wk = 0.0065789
k( 171) = ( 0.4736842 0.1053839 0.0344374), wk = 0.0065789
k( 172) = ( 0.4736842 0.1053839 -0.1205812), wk = 0.0065789
k( 173) = ( 0.4736842 0.1053839 -0.0689083), wk = 0.0065789
k( 174) = ( 0.4736842 0.1580759 -0.0258532), wk = 0.0065789
k( 175) = ( 0.4736842 0.1580759 0.0258197), wk = 0.0065789
k( 176) = ( 0.4736842 0.1580759 -0.1291989), wk = 0.0065789
k( 177) = ( 0.4736842 0.1580759 -0.0775260), wk = 0.0065789
k( 178) = ( 0.4736842 -0.2107679 0.0344709), wk = 0.0032895
k( 179) = ( 0.4736842 -0.2107679 0.0861438), wk = 0.0065789
k( 180) = ( 0.4736842 -0.2107679 -0.0688749), wk = 0.0032895
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016447
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032895
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0016447
k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032895
k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0032895
k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0032895
k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0032895
k( 8) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032895
k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0032895
k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0032895
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0032895
k( 12) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032895
k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0032895
k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0032895
k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0032895
k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0016447
k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0032895
k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0016447
k( 19) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0032895
k( 20) = ( 0.0526316 0.0000000 0.2500000), wk = 0.0065789
k( 21) = ( 0.0526316 0.0000000 -0.5000000), wk = 0.0032895
k( 22) = ( 0.0526316 0.1250000 -0.0000000), wk = 0.0065789
k( 23) = ( 0.0526316 0.1250000 0.2500000), wk = 0.0065789
k( 24) = ( 0.0526316 0.1250000 -0.5000000), wk = 0.0065789
k( 25) = ( 0.0526316 0.1250000 -0.2500000), wk = 0.0065789
k( 26) = ( 0.0526316 0.2500000 0.0000000), wk = 0.0065789
k( 27) = ( 0.0526316 0.2500000 0.2500000), wk = 0.0065789
k( 28) = ( 0.0526316 0.2500000 -0.5000000), wk = 0.0065789
k( 29) = ( 0.0526316 0.2500000 -0.2500000), wk = 0.0065789
k( 30) = ( 0.0526316 0.3750000 0.0000000), wk = 0.0065789
k( 31) = ( 0.0526316 0.3750000 0.2500000), wk = 0.0065789
k( 32) = ( 0.0526316 0.3750000 -0.5000000), wk = 0.0065789
k( 33) = ( 0.0526316 0.3750000 -0.2500000), wk = 0.0065789
k( 34) = ( 0.0526316 -0.5000000 -0.0000000), wk = 0.0032895
k( 35) = ( 0.0526316 -0.5000000 0.2500000), wk = 0.0065789
k( 36) = ( 0.0526316 -0.5000000 -0.5000000), wk = 0.0032895
k( 37) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0032895
k( 38) = ( 0.1052632 0.0000000 0.2500000), wk = 0.0065789
k( 39) = ( 0.1052632 0.0000000 -0.5000000), wk = 0.0032895
k( 40) = ( 0.1052632 0.1250000 -0.0000000), wk = 0.0065789
k( 41) = ( 0.1052632 0.1250000 0.2500000), wk = 0.0065789
k( 42) = ( 0.1052632 0.1250000 -0.5000000), wk = 0.0065789
k( 43) = ( 0.1052632 0.1250000 -0.2500000), wk = 0.0065789
k( 44) = ( 0.1052632 0.2500000 -0.0000000), wk = 0.0065789
k( 45) = ( 0.1052632 0.2500000 0.2500000), wk = 0.0065789
k( 46) = ( 0.1052632 0.2500000 -0.5000000), wk = 0.0065789
k( 47) = ( 0.1052632 0.2500000 -0.2500000), wk = 0.0065789
k( 48) = ( 0.1052632 0.3750000 0.0000000), wk = 0.0065789
k( 49) = ( 0.1052632 0.3750000 0.2500000), wk = 0.0065789
k( 50) = ( 0.1052632 0.3750000 -0.5000000), wk = 0.0065789
k( 51) = ( 0.1052632 0.3750000 -0.2500000), wk = 0.0065789
k( 52) = ( 0.1052632 -0.5000000 0.0000000), wk = 0.0032895
k( 53) = ( 0.1052632 -0.5000000 0.2500000), wk = 0.0065789
k( 54) = ( 0.1052632 -0.5000000 -0.5000000), wk = 0.0032895
k( 55) = ( 0.1578947 0.0000000 0.0000000), wk = 0.0032895
k( 56) = ( 0.1578947 0.0000000 0.2500000), wk = 0.0065789
k( 57) = ( 0.1578947 0.0000000 -0.5000000), wk = 0.0032895
k( 58) = ( 0.1578947 0.1250000 -0.0000000), wk = 0.0065789
k( 59) = ( 0.1578947 0.1250000 0.2500000), wk = 0.0065789
k( 60) = ( 0.1578947 0.1250000 -0.5000000), wk = 0.0065789
k( 61) = ( 0.1578947 0.1250000 -0.2500000), wk = 0.0065789
k( 62) = ( 0.1578947 0.2500000 0.0000000), wk = 0.0065789
k( 63) = ( 0.1578947 0.2500000 0.2500000), wk = 0.0065789
k( 64) = ( 0.1578947 0.2500000 -0.5000000), wk = 0.0065789
k( 65) = ( 0.1578947 0.2500000 -0.2500000), wk = 0.0065789
k( 66) = ( 0.1578947 0.3750000 -0.0000000), wk = 0.0065789
k( 67) = ( 0.1578947 0.3750000 0.2500000), wk = 0.0065789
k( 68) = ( 0.1578947 0.3750000 -0.5000000), wk = 0.0065789
k( 69) = ( 0.1578947 0.3750000 -0.2500000), wk = 0.0065789
k( 70) = ( 0.1578947 -0.5000000 0.0000000), wk = 0.0032895
k( 71) = ( 0.1578947 -0.5000000 0.2500000), wk = 0.0065789
k( 72) = ( 0.1578947 -0.5000000 -0.5000000), wk = 0.0032895
k( 73) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0032895
k( 74) = ( 0.2105263 0.0000000 0.2500000), wk = 0.0065789
k( 75) = ( 0.2105263 0.0000000 -0.5000000), wk = 0.0032895
k( 76) = ( 0.2105263 0.1250000 -0.0000000), wk = 0.0065789
k( 77) = ( 0.2105263 0.1250000 0.2500000), wk = 0.0065789
k( 78) = ( 0.2105263 0.1250000 -0.5000000), wk = 0.0065789
k( 79) = ( 0.2105263 0.1250000 -0.2500000), wk = 0.0065789
k( 80) = ( 0.2105263 0.2500000 -0.0000000), wk = 0.0065789
k( 81) = ( 0.2105263 0.2500000 0.2500000), wk = 0.0065789
k( 82) = ( 0.2105263 0.2500000 -0.5000000), wk = 0.0065789
k( 83) = ( 0.2105263 0.2500000 -0.2500000), wk = 0.0065789
k( 84) = ( 0.2105263 0.3750000 -0.0000000), wk = 0.0065789
k( 85) = ( 0.2105263 0.3750000 0.2500000), wk = 0.0065789
k( 86) = ( 0.2105263 0.3750000 -0.5000000), wk = 0.0065789
k( 87) = ( 0.2105263 0.3750000 -0.2500000), wk = 0.0065789
k( 88) = ( 0.2105263 -0.5000000 0.0000000), wk = 0.0032895
k( 89) = ( 0.2105263 -0.5000000 0.2500000), wk = 0.0065789
k( 90) = ( 0.2105263 -0.5000000 -0.5000000), wk = 0.0032895
k( 91) = ( 0.2631579 0.0000000 -0.0000000), wk = 0.0032895
k( 92) = ( 0.2631579 0.0000000 0.2500000), wk = 0.0065789
k( 93) = ( 0.2631579 0.0000000 -0.5000000), wk = 0.0032895
k( 94) = ( 0.2631579 0.1250000 -0.0000000), wk = 0.0065789
k( 95) = ( 0.2631579 0.1250000 0.2500000), wk = 0.0065789
k( 96) = ( 0.2631579 0.1250000 -0.5000000), wk = 0.0065789
k( 97) = ( 0.2631579 0.1250000 -0.2500000), wk = 0.0065789
k( 98) = ( 0.2631579 0.2500000 -0.0000000), wk = 0.0065789
k( 99) = ( 0.2631579 0.2500000 0.2500000), wk = 0.0065789
k( 100) = ( 0.2631579 0.2500000 -0.5000000), wk = 0.0065789
k( 101) = ( 0.2631579 0.2500000 -0.2500000), wk = 0.0065789
k( 102) = ( 0.2631579 0.3750000 0.0000000), wk = 0.0065789
k( 103) = ( 0.2631579 0.3750000 0.2500000), wk = 0.0065789
k( 104) = ( 0.2631579 0.3750000 -0.5000000), wk = 0.0065789
k( 105) = ( 0.2631579 0.3750000 -0.2500000), wk = 0.0065789
k( 106) = ( 0.2631579 -0.5000000 0.0000000), wk = 0.0032895
k( 107) = ( 0.2631579 -0.5000000 0.2500000), wk = 0.0065789
k( 108) = ( 0.2631579 -0.5000000 -0.5000000), wk = 0.0032895
k( 109) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0032895
k( 110) = ( 0.3157895 0.0000000 0.2500000), wk = 0.0065789
k( 111) = ( 0.3157895 0.0000000 -0.5000000), wk = 0.0032895
k( 112) = ( 0.3157895 0.1250000 -0.0000000), wk = 0.0065789
k( 113) = ( 0.3157895 0.1250000 0.2500000), wk = 0.0065789
k( 114) = ( 0.3157895 0.1250000 -0.5000000), wk = 0.0065789
k( 115) = ( 0.3157895 0.1250000 -0.2500000), wk = 0.0065789
k( 116) = ( 0.3157895 0.2500000 -0.0000000), wk = 0.0065789
k( 117) = ( 0.3157895 0.2500000 0.2500000), wk = 0.0065789
k( 118) = ( 0.3157895 0.2500000 -0.5000000), wk = 0.0065789
k( 119) = ( 0.3157895 0.2500000 -0.2500000), wk = 0.0065789
k( 120) = ( 0.3157895 0.3750000 0.0000000), wk = 0.0065789
k( 121) = ( 0.3157895 0.3750000 0.2500000), wk = 0.0065789
k( 122) = ( 0.3157895 0.3750000 -0.5000000), wk = 0.0065789
k( 123) = ( 0.3157895 0.3750000 -0.2500000), wk = 0.0065789
k( 124) = ( 0.3157895 -0.5000000 0.0000000), wk = 0.0032895
k( 125) = ( 0.3157895 -0.5000000 0.2500000), wk = 0.0065789
k( 126) = ( 0.3157895 -0.5000000 -0.5000000), wk = 0.0032895
k( 127) = ( 0.3684211 0.0000000 -0.0000000), wk = 0.0032895
k( 128) = ( 0.3684211 0.0000000 0.2500000), wk = 0.0065789
k( 129) = ( 0.3684211 0.0000000 -0.5000000), wk = 0.0032895
k( 130) = ( 0.3684211 0.1250000 0.0000000), wk = 0.0065789
k( 131) = ( 0.3684211 0.1250000 0.2500000), wk = 0.0065789
k( 132) = ( 0.3684211 0.1250000 -0.5000000), wk = 0.0065789
k( 133) = ( 0.3684211 0.1250000 -0.2500000), wk = 0.0065789
k( 134) = ( 0.3684211 0.2500000 -0.0000000), wk = 0.0065789
k( 135) = ( 0.3684211 0.2500000 0.2500000), wk = 0.0065789
k( 136) = ( 0.3684211 0.2500000 -0.5000000), wk = 0.0065789
k( 137) = ( 0.3684211 0.2500000 -0.2500000), wk = 0.0065789
k( 138) = ( 0.3684211 0.3750000 0.0000000), wk = 0.0065789
k( 139) = ( 0.3684211 0.3750000 0.2500000), wk = 0.0065789
k( 140) = ( 0.3684211 0.3750000 -0.5000000), wk = 0.0065789
k( 141) = ( 0.3684211 0.3750000 -0.2500000), wk = 0.0065789
k( 142) = ( 0.3684211 -0.5000000 0.0000000), wk = 0.0032895
k( 143) = ( 0.3684211 -0.5000000 0.2500000), wk = 0.0065789
k( 144) = ( 0.3684211 -0.5000000 -0.5000000), wk = 0.0032895
k( 145) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0032895
k( 146) = ( 0.4210526 0.0000000 0.2500000), wk = 0.0065789
k( 147) = ( 0.4210526 0.0000000 -0.5000000), wk = 0.0032895
k( 148) = ( 0.4210526 0.1250000 -0.0000000), wk = 0.0065789
k( 149) = ( 0.4210526 0.1250000 0.2500000), wk = 0.0065789
k( 150) = ( 0.4210526 0.1250000 -0.5000000), wk = 0.0065789
k( 151) = ( 0.4210526 0.1250000 -0.2500000), wk = 0.0065789
k( 152) = ( 0.4210526 0.2500000 -0.0000000), wk = 0.0065789
k( 153) = ( 0.4210526 0.2500000 0.2500000), wk = 0.0065789
k( 154) = ( 0.4210526 0.2500000 -0.5000000), wk = 0.0065789
k( 155) = ( 0.4210526 0.2500000 -0.2500000), wk = 0.0065789
k( 156) = ( 0.4210526 0.3750000 -0.0000000), wk = 0.0065789
k( 157) = ( 0.4210526 0.3750000 0.2500000), wk = 0.0065789
k( 158) = ( 0.4210526 0.3750000 -0.5000000), wk = 0.0065789
k( 159) = ( 0.4210526 0.3750000 -0.2500000), wk = 0.0065789
k( 160) = ( 0.4210526 -0.5000000 0.0000000), wk = 0.0032895
k( 161) = ( 0.4210526 -0.5000000 0.2500000), wk = 0.0065789
k( 162) = ( 0.4210526 -0.5000000 -0.5000000), wk = 0.0032895
k( 163) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0032895
k( 164) = ( 0.4736842 0.0000000 0.2500000), wk = 0.0065789
k( 165) = ( 0.4736842 0.0000000 -0.5000000), wk = 0.0032895
k( 166) = ( 0.4736842 0.1250000 -0.0000000), wk = 0.0065789
k( 167) = ( 0.4736842 0.1250000 0.2500000), wk = 0.0065789
k( 168) = ( 0.4736842 0.1250000 -0.5000000), wk = 0.0065789
k( 169) = ( 0.4736842 0.1250000 -0.2500000), wk = 0.0065789
k( 170) = ( 0.4736842 0.2500000 -0.0000000), wk = 0.0065789
k( 171) = ( 0.4736842 0.2500000 0.2500000), wk = 0.0065789
k( 172) = ( 0.4736842 0.2500000 -0.5000000), wk = 0.0065789
k( 173) = ( 0.4736842 0.2500000 -0.2500000), wk = 0.0065789
k( 174) = ( 0.4736842 0.3750000 -0.0000000), wk = 0.0065789
k( 175) = ( 0.4736842 0.3750000 0.2500000), wk = 0.0065789
k( 176) = ( 0.4736842 0.3750000 -0.5000000), wk = 0.0065789
k( 177) = ( 0.4736842 0.3750000 -0.2500000), wk = 0.0065789
k( 178) = ( 0.4736842 -0.5000000 -0.0000000), wk = 0.0032895
k( 179) = ( 0.4736842 -0.5000000 0.2500000), wk = 0.0065789
k( 180) = ( 0.4736842 -0.5000000 -0.5000000), wk = 0.0032895
Dense grid: 14855 G-vectors FFT dimensions: ( 15, 36, 72)
Smooth grid: 6533 G-vectors FFT dimensions: ( 12, 25, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 50, 14)
NL pseudopotentials 0.01 Mb ( 25, 14)
Each V/rho on FFT grid 0.02 Mb ( 1080)
Each G-vector array 0.00 Mb ( 410)
G-vector shells 0.00 Mb ( 328)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.04 Mb ( 50, 56)
Each subspace H/S matrix 0.00 Mb ( 14, 14)
Each <psi_i|beta_j> matrix 0.01 Mb ( 14, 2, 14)
Arrays for rho mixing 0.13 Mb ( 1080, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 3.343E-07 0.000E+00
Starting wfc are 8 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 6.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.59E-04, avg # of iterations = 3.0
negative rho (up, down): 7.097E-06 0.000E+00
total cpu time spent up to now is 7.3 secs
total energy = -32.02856555 Ry
Harris-Foulkes estimate = -32.04331430 Ry
estimated scf accuracy < 0.03193830 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.32E-04, avg # of iterations = 1.7
negative rho (up, down): 6.440E-06 0.000E+00
total cpu time spent up to now is 8.8 secs
total energy = -32.03148244 Ry
Harris-Foulkes estimate = -32.03197578 Ry
estimated scf accuracy < 0.00127171 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.12E-05, avg # of iterations = 3.7
negative rho (up, down): 1.001E-05 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -32.03269679 Ry
Harris-Foulkes estimate = -32.03279186 Ry
estimated scf accuracy < 0.00024112 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-06, avg # of iterations = 1.2
negative rho (up, down): 1.285E-05 0.000E+00
total cpu time spent up to now is 12.8 secs
total energy = -32.03272413 Ry
Harris-Foulkes estimate = -32.03273576 Ry
estimated scf accuracy < 0.00003995 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.66E-07, avg # of iterations = 2.5
negative rho (up, down): 1.430E-05 0.000E+00
total cpu time spent up to now is 14.6 secs
total energy = -32.03273293 Ry
Harris-Foulkes estimate = -32.03273406 Ry
estimated scf accuracy < 0.00000321 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.34E-08, avg # of iterations = 2.3
negative rho (up, down): 1.450E-05 0.000E+00
total cpu time spent up to now is 16.4 secs
total energy = -32.03273375 Ry
Harris-Foulkes estimate = -32.03273382 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.57E-09, avg # of iterations = 2.7
negative rho (up, down): 1.457E-05 0.000E+00
total cpu time spent up to now is 18.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
-29.2655 -29.2655 -10.3253 -10.3253 -9.4943 -9.4943 2.6600 2.6600
6.9102 6.9102 7.9328 7.9328 14.5696 14.5696
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.0517 ( 832 PWs) bands (ev):
-29.2655 -29.2655 -10.3276 -10.3276 -9.4943 -9.4943 2.9922 2.9922
5.5127 5.5127 9.4296 9.4296 13.7992 13.7992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.1033 ( 830 PWs) bands (ev):
-29.2655 -29.2655 -10.3299 -10.3299 -9.4943 -9.4943 3.7300 3.7300
4.2751 4.2751 10.6391 10.6391 12.8389 12.8389
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0527-0.0086 ( 829 PWs) bands (ev):
-29.2432 -29.2432 -10.2917 -10.2917 -9.7129 -9.7129 2.9899 2.9899
6.9726 6.9726 8.4822 8.4822 14.3796 14.3797
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0527 0.0431 ( 831 PWs) bands (ev):
-29.2432 -29.2432 -10.2932 -10.2932 -9.7128 -9.7128 3.2039 3.2039
6.0599 6.0599 9.4757 9.4757 13.8198 13.8198
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0527-0.1120 ( 827 PWs) bands (ev):
-29.2432 -29.2432 -10.2958 -10.2958 -9.7128 -9.7128 3.9064 3.9064
4.7336 4.7336 10.9598 10.9598 12.6555 12.6555
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0527-0.0603 ( 829 PWs) bands (ev):
-29.2432 -29.2432 -10.2943 -10.2943 -9.7128 -9.7128 3.4098 3.4098
5.5491 5.5491 10.0466 10.0466 13.4006 13.4006
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1054-0.0172 ( 837 PWs) bands (ev):
-29.1886 -29.1886 -10.2187 -10.2187 -10.1981 -10.1981 3.9162 3.9162
7.2739 7.2739 9.7755 9.7755 12.1874 12.1874
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1054 0.0344 ( 844 PWs) bands (ev):
-29.1887 -29.1887 -10.2191 -10.2191 -10.1984 -10.1984 4.0090 4.0090
6.9572 6.9572 10.0927 10.0927 12.1804 12.1804
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1054-0.1206 ( 835 PWs) bands (ev):
-29.1886 -29.1886 -10.2202 -10.2202 -10.1992 -10.1992 4.5294 4.5294
5.8716 5.8716 11.3969 11.3969 11.5503 11.5503
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1054-0.0689 ( 834 PWs) bands (ev):
-29.1886 -29.1886 -10.2199 -10.2199 -10.1990 -10.1990 4.3430 4.3430
6.1851 6.1851 10.8225 10.8225 12.1363 12.1363
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1581-0.0259 ( 834 PWs) bands (ev):
-29.1331 -29.1331 -10.6645 -10.6645 -10.1245 -10.1245 5.3354 5.3354
7.7756 7.7756 9.6010 9.6010 10.8812 10.8812
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1581 0.0258 ( 834 PWs) bands (ev):
-29.1332 -29.1332 -10.6644 -10.6644 -10.1247 -10.1247 5.3376 5.3376
7.7128 7.7128 9.8316 9.8316 10.8824 10.8824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1581-0.1292 ( 847 PWs) bands (ev):
-29.1332 -29.1332 -10.6643 -10.6643 -10.1260 -10.1260 5.6170 5.6170
7.3691 7.3691 9.4507 9.4507 10.7449 10.7449
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1581-0.0775 ( 836 PWs) bands (ev):
-29.1332 -29.1332 -10.6644 -10.6644 -10.1257 -10.1257 5.6210 5.6210
7.3735 7.3735 9.3786 9.3786 10.8033 10.8033
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.2108 0.0345 ( 844 PWs) bands (ev):
-29.1099 -29.1099 -10.8442 -10.8442 -10.0890 -10.0890 6.9125 6.9125
7.4078 7.4078 8.4314 8.4314 10.5320 10.5321
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.2108 0.0861 ( 842 PWs) bands (ev):
-29.1099 -29.1099 -10.8441 -10.8441 -10.0895 -10.0895 7.0134 7.0134
7.2141 7.2141 8.9574 8.9574 9.9005 9.9005
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.2108-0.0689 ( 846 PWs) bands (ev):
-29.1099 -29.1099 -10.8440 -10.8440 -10.0900 -10.0900 6.7850 6.7850
7.6832 7.6832 8.9384 8.9384 9.5258 9.5258
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.0000-0.0000 ( 827 PWs) bands (ev):
-29.0891 -29.0891 -10.1032 -10.1032 -9.2783 -9.2783 2.9125 2.9125
7.1641 7.1641 8.1583 8.1583 14.8325 14.8326
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.0000 0.0517 ( 833 PWs) bands (ev):
-29.0891 -29.0891 -10.1055 -10.1055 -9.2783 -9.2783 3.2448 3.2448
5.7561 5.7561 9.6692 9.6693 14.0588 14.0588
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.0000-0.1033 ( 834 PWs) bands (ev):
-29.0891 -29.0891 -10.1078 -10.1078 -9.2783 -9.2783 3.9916 3.9916
4.5086 4.5086 10.8871 10.8871 13.0892 13.0892
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.0527-0.0086 ( 832 PWs) bands (ev):
-29.0670 -29.0670 -10.0699 -10.0699 -9.4952 -9.4952 3.2429 3.2429
7.2257 7.2257 8.7075 8.7075 14.6364 14.6364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.0527 0.0431 ( 831 PWs) bands (ev):
-29.0670 -29.0670 -10.0714 -10.0714 -9.4952 -9.4952 3.4572 3.4572
6.3044 6.3044 9.7118 9.7118 14.0821 14.0821
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.0527-0.1120 ( 833 PWs) bands (ev):
-29.0670 -29.0670 -10.0739 -10.0739 -9.4951 -9.4951 4.1665 4.1665
4.9690 4.9690 11.2068 11.2068 12.9114 12.9114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.0527-0.0603 ( 832 PWs) bands (ev):
-29.0670 -29.0670 -10.0725 -10.0725 -9.4952 -9.4952 3.6637 3.6637
5.7917 5.7917 10.2870 10.2870 13.6606 13.6606
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1054-0.0172 ( 836 PWs) bands (ev):
-29.0130 -29.0130 -9.9977 -9.9977 -9.9770 -9.9770 4.1706 4.1706
7.5286 7.5286 10.0026 10.0026 12.4446 12.4446
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1054 0.0344 ( 831 PWs) bands (ev):
-29.0130 -29.0130 -9.9980 -9.9980 -9.9773 -9.9773 4.2638 4.2638
7.2070 7.2070 10.3267 10.3267 12.4439 12.4439
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1054-0.1206 ( 834 PWs) bands (ev):
-29.0130 -29.0130 -9.9992 -9.9992 -9.9781 -9.9781 4.7895 4.7895
6.1092 6.1092 11.6482 11.6482 11.8149 11.8149
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1054-0.0689 ( 832 PWs) bands (ev):
-29.0130 -29.0130 -9.9988 -9.9988 -9.9779 -9.9779 4.6002 4.6002
6.4267 6.4267 11.0727 11.0727 12.3950 12.3951
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1581-0.0259 ( 838 PWs) bands (ev):
-28.9582 -28.9582 -10.4405 -10.4405 -9.9041 -9.9041 5.5914 5.5914
8.0352 8.0352 9.8577 9.8577 11.1271 11.1271
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1581 0.0258 ( 836 PWs) bands (ev):
-28.9581 -28.9581 -10.4404 -10.4404 -9.9043 -9.9043 5.5936 5.5936
7.9734 7.9734 10.0884 10.0884 11.1313 11.1313
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1581-0.1292 ( 838 PWs) bands (ev):
-28.9581 -28.9581 -10.4403 -10.4403 -9.9056 -9.9056 5.8784 5.8784
7.6109 7.6109 9.7113 9.7113 10.9998 10.9998
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526 0.1581-0.0775 ( 834 PWs) bands (ev):
-28.9581 -28.9581 -10.4404 -10.4404 -9.9053 -9.9053 5.8823 5.8823
7.6149 7.6149 9.6362 9.6362 11.0656 11.0656
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.2108 0.0345 ( 848 PWs) bands (ev):
-28.9352 -28.9352 -10.6191 -10.6191 -9.8689 -9.8689 7.1718 7.1718
7.6665 7.6665 8.6896 8.6896 10.7820 10.7820
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.2108 0.0861 ( 838 PWs) bands (ev):
-28.9352 -28.9352 -10.6190 -10.6190 -9.8694 -9.8694 7.2781 7.2781
7.4711 7.4711 9.2050 9.2050 10.1536 10.1536
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0526-0.2108-0.0689 ( 842 PWs) bands (ev):
-28.9352 -28.9352 -10.6189 -10.6189 -9.8699 -9.8699 7.0500 7.0500
7.9428 7.9428 9.1805 9.1806 9.7748 9.7748
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.0000-0.0000 ( 837 PWs) bands (ev):
-28.5619 -28.5619 -9.4419 -9.4419 -8.6354 -8.6354 3.6629 3.6629
7.9242 7.9242 8.8010 8.8010 15.5873 15.5874
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.0000 0.0517 ( 839 PWs) bands (ev):
-28.5619 -28.5619 -9.4441 -9.4441 -8.6354 -8.6354 3.9953 3.9953
6.4750 6.4750 10.3627 10.3627 14.8358 14.8361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.0000-0.1033 ( 836 PWs) bands (ev):
-28.5619 -28.5619 -9.4463 -9.4463 -8.6354 -8.6354 4.7759 4.7759
5.1912 5.1912 11.6027 11.6027 13.8380 13.8380
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.0527-0.0086 ( 834 PWs) bands (ev):
-28.5405 -28.5405 -9.4095 -9.4095 -8.8475 -8.8475 3.9951 3.9951
7.9813 7.9813 9.3486 9.3486 15.3458 15.3458
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.0527 0.0431 ( 834 PWs) bands (ev):
-28.5405 -28.5405 -9.4109 -9.4109 -8.8475 -8.8475 4.2101 4.2101
7.0272 7.0272 10.3925 10.3925 14.8622 14.8626
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.0527-0.1120 ( 830 PWs) bands (ev):
-28.5404 -28.5404 -9.4133 -9.4133 -8.8474 -8.8474 4.9438 4.9438
5.6597 5.6597 11.9202 11.9203 13.6774 13.6774
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.0527-0.0603 ( 830 PWs) bands (ev):
-28.5405 -28.5405 -9.4119 -9.4119 -8.8475 -8.8475 4.4185 4.4185
6.5078 6.5078 10.9813 10.9813 14.4377 14.4378
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1054-0.0172 ( 837 PWs) bands (ev):
-28.4883 -28.4883 -9.3397 -9.3397 -9.3186 -9.3186 4.9271 4.9271
8.2883 8.2883 10.6458 10.6458 13.1945 13.1945
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1054 0.0344 ( 833 PWs) bands (ev):
-28.4882 -28.4882 -9.3400 -9.3400 -9.3188 -9.3188 5.0216 5.0216
7.9478 7.9478 10.9972 10.9972 13.2342 13.2342
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1054-0.1206 ( 832 PWs) bands (ev):
-28.4882 -28.4882 -9.3410 -9.3410 -9.3196 -9.3196 5.5669 5.5669
6.8052 6.8052 12.3916 12.3916 12.6059 12.6059
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1054-0.0689 ( 833 PWs) bands (ev):
-28.4882 -28.4882 -9.3407 -9.3407 -9.3194 -9.3194 5.3668 5.3668
7.1376 7.1376 11.8108 11.8109 13.1523 13.1523
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1581-0.0259 ( 837 PWs) bands (ev):
-28.4352 -28.4352 -9.7734 -9.7734 -9.2478 -9.2478 6.3531 6.3531
8.8107 8.8107 10.6216 10.6216 11.8474 11.8474
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1581 0.0258 ( 834 PWs) bands (ev):
-28.4352 -28.4352 -9.7733 -9.7733 -9.2481 -9.2481 6.3553 6.3553
8.7516 8.7516 10.8549 10.8549 11.8750 11.8750
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1581-0.1292 ( 834 PWs) bands (ev):
-28.4352 -28.4352 -9.7732 -9.7732 -9.2493 -9.2493 6.6601 6.6601
8.3194 8.3194 10.4874 10.4874 11.7606 11.7606
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053 0.1581-0.0775 ( 839 PWs) bands (ev):
-28.4352 -28.4352 -9.7732 -9.7732 -9.2490 -9.2490 6.6638 6.6638
8.3217 8.3217 10.4035 10.4035 11.8458 11.8458
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.2108 0.0345 ( 832 PWs) bands (ev):
-28.4129 -28.4129 -9.9485 -9.9485 -9.2136 -9.2136 7.9420 7.9420
8.4413 8.4413 9.4547 9.4547 11.5297 11.5297
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.2108 0.0861 ( 833 PWs) bands (ev):
-28.4129 -28.4129 -9.9484 -9.9484 -9.2141 -9.2141 8.0703 8.0703
8.2352 8.2352 9.9349 9.9349 10.9029 10.9029
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1053-0.2108-0.0689 ( 834 PWs) bands (ev):
-28.4129 -28.4129 -9.9483 -9.9483 -9.2146 -9.2146 7.8430 7.8430
8.7202 8.7202 9.8764 9.8764 10.5195 10.5195
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.0000-0.0000 ( 839 PWs) bands (ev):
-27.6906 -27.6906 -8.3576 -8.3576 -7.5830 -7.5830 4.8690 4.8690
9.1853 9.1853 9.5951 9.5951 13.9178 13.9178
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.0000 0.0517 ( 836 PWs) bands (ev):
-27.6906 -27.6906 -8.3595 -8.3595 -7.5830 -7.5830 5.1985 5.1985
7.5977 7.5977 11.2398 11.2398 13.9623 13.9623
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.0000-0.1033 ( 834 PWs) bands (ev):
-27.6906 -27.6906 -8.3615 -8.3615 -7.5830 -7.5830 6.0808 6.0808
6.2162 6.2162 12.2823 12.2823 14.1590 14.1590
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.0527-0.0086 ( 831 PWs) bands (ev):
-27.6703 -27.6703 -8.3265 -8.3265 -7.7867 -7.7867 5.2045 5.2045
9.2070 9.2070 10.1204 10.1204 13.8802 13.8802
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.0527 0.0431 ( 840 PWs) bands (ev):
-27.6703 -27.6703 -8.3278 -8.3278 -7.7867 -7.7867 5.4195 5.4195
8.1510 8.1510 11.2244 11.2244 13.9155 13.9155
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.0527-0.1120 ( 833 PWs) bands (ev):
-27.6703 -27.6703 -8.3300 -8.3300 -7.7866 -7.7866 6.2139 6.2139
6.7154 6.7154 12.5003 12.5003 14.1394 14.1394
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.0527-0.0603 ( 829 PWs) bands (ev):
-27.6703 -27.6703 -8.3287 -8.3287 -7.7866 -7.7866 5.6304 5.6304
7.6227 7.6227 11.7706 11.7706 13.9372 13.9372
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1054-0.0172 ( 832 PWs) bands (ev):
-27.6209 -27.6209 -8.2609 -8.2609 -8.2390 -8.2390 6.1434 6.1434
9.5158 9.5158 11.2512 11.2512 13.5610 13.5611
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1054 0.0344 ( 831 PWs) bands (ev):
-27.6209 -27.6209 -8.2611 -8.2611 -8.2392 -8.2392 6.2406 6.2406
9.1082 9.1082 11.6611 11.6611 13.6844 13.6844
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1054-0.1206 ( 833 PWs) bands (ev):
-27.6209 -27.6209 -8.2620 -8.2620 -8.2400 -8.2400 6.8403 6.8403
7.8488 7.8488 12.8763 12.8763 13.8067 13.8067
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1054-0.0689 ( 835 PWs) bands (ev):
-27.6209 -27.6209 -8.2618 -8.2618 -8.2398 -8.2398 6.6073 6.6073
8.2218 8.2218 12.5595 12.5595 13.4948 13.4948
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1581-0.0259 ( 826 PWs) bands (ev):
-27.5708 -27.5708 -8.6785 -8.6785 -8.1722 -8.1722 7.5732 7.5732
10.0674 10.0674 11.7232 11.7232 12.4387 12.4387
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1581 0.0258 ( 825 PWs) bands (ev):
-27.5708 -27.5708 -8.6784 -8.6784 -8.1724 -8.1724 7.5757 7.5757
10.0122 10.0122 11.9955 11.9955 12.4716 12.4716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1581-0.1292 ( 832 PWs) bands (ev):
-27.5708 -27.5708 -8.6783 -8.6783 -8.1735 -8.1735 7.9414 7.9414
9.3453 9.3453 11.6816 11.6816 12.8794 12.8794
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579 0.1581-0.0775 ( 828 PWs) bands (ev):
-27.5708 -27.5708 -8.6784 -8.6784 -8.1732 -8.1732 7.9448 7.9448
9.3424 9.3424 11.6037 11.6037 12.8277 12.8279
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.2108 0.0345 ( 820 PWs) bands (ev):
-27.5498 -27.5498 -8.8476 -8.8476 -8.1396 -8.1396 9.1434 9.1434
9.7273 9.7273 10.6106 10.6106 12.8797 12.8799
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.2108 0.0861 ( 826 PWs) bands (ev):
-27.5498 -27.5498 -8.8475 -8.8475 -8.1400 -8.1400 9.3466 9.3466
9.4598 9.4598 10.9735 10.9735 11.9952 11.9953
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1579-0.2108-0.0689 ( 834 PWs) bands (ev):
-27.5498 -27.5498 -8.8474 -8.8474 -8.1404 -8.1404 9.1402 9.1402
10.0109 10.0109 10.6632 10.6632 11.7518 11.7518
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.0000-0.0000 ( 833 PWs) bands (ev):
-26.4877 -26.4877 -6.8816 -6.8816 -6.1546 -6.1546 6.1400 6.1400
8.9869 8.9869 10.9366 10.9366 13.1234 13.1234
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.0000 0.0517 ( 833 PWs) bands (ev):
-26.4877 -26.4877 -6.8833 -6.8833 -6.1546 -6.1546 6.3808 6.3808
8.5054 8.5054 10.7524 10.7524 13.9967 13.9967
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.0000-0.1033 ( 828 PWs) bands (ev):
-26.4877 -26.4877 -6.8850 -6.8850 -6.1546 -6.1546 6.7649 6.7649
7.9021 7.9021 10.6633 10.6633 15.1107 15.1107
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.0527-0.0086 ( 825 PWs) bands (ev):
-26.4690 -26.4690 -6.8527 -6.8527 -6.3458 -6.3458 6.4458 6.4458
9.1071 9.1071 11.0718 11.0718 13.4185 13.4185
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.0527 0.0431 ( 833 PWs) bands (ev):
-26.4690 -26.4690 -6.8539 -6.8539 -6.3457 -6.3457 6.6046 6.6046
8.8091 8.8091 10.9158 10.9158 14.0138 14.0138
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.0527-0.1120 ( 826 PWs) bands (ev):
-26.4690 -26.4690 -6.8557 -6.8557 -6.3457 -6.3457 7.0267 7.0267
8.1538 8.1538 10.7723 10.7723 15.3071 15.3071
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.0527-0.0603 ( 827 PWs) bands (ev):
-26.4690 -26.4690 -6.8546 -6.8546 -6.3457 -6.3457 6.7484 6.7484
8.5646 8.5646 10.8424 10.8424 14.4579 14.4579
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1054-0.0172 ( 829 PWs) bands (ev):
-26.4235 -26.4235 -6.7931 -6.7931 -6.7701 -6.7701 7.2372 7.2372
9.4387 9.4387 11.4588 11.4588 14.1593 14.1593
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1054 0.0344 ( 832 PWs) bands (ev):
-26.4235 -26.4235 -6.7933 -6.7933 -6.7703 -6.7703 7.3048 7.3048
9.3397 9.3397 11.3749 11.3749 14.4002 14.4002
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1054-0.1206 ( 829 PWs) bands (ev):
-26.4235 -26.4235 -6.7941 -6.7941 -6.7710 -6.7710 7.6459 7.6459
8.8672 8.8672 11.1618 11.1618 15.4681 15.4681
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1054-0.0689 ( 827 PWs) bands (ev):
-26.4235 -26.4235 -6.7938 -6.7938 -6.7708 -6.7708 7.5333 7.5333
9.0164 9.0164 11.2084 11.2084 14.9415 14.9415
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1581-0.0259 ( 829 PWs) bands (ev):
-26.3774 -26.3774 -7.1865 -7.1865 -6.7092 -6.7092 8.1105 8.1105
10.1114 10.1114 12.0120 12.0120 13.7619 13.7619
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1581 0.0258 ( 824 PWs) bands (ev):
-26.3773 -26.3773 -7.1864 -7.1864 -6.7093 -6.7093 8.1132 8.1132
10.1106 10.1106 11.9784 11.9784 13.9421 13.9422
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1581-0.1292 ( 827 PWs) bands (ev):
-26.3773 -26.3773 -7.1863 -7.1863 -6.7103 -6.7103 8.2536 8.2536
9.9429 9.9429 11.9504 11.9504 13.7487 13.7488
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105 0.1581-0.0775 ( 825 PWs) bands (ev):
-26.3774 -26.3774 -7.1864 -7.1864 -6.7100 -6.7100 8.2512 8.2512
9.9445 9.9445 11.9667 11.9667 13.5973 13.5974
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.2108 0.0345 ( 826 PWs) bands (ev):
-26.3581 -26.3581 -7.3464 -7.3464 -6.6789 -6.6789 8.4544 8.4544
11.4036 11.4036 11.5135 11.5135 12.8803 12.8803
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.2108 0.0861 ( 821 PWs) bands (ev):
-26.3580 -26.3580 -7.3463 -7.3463 -6.6793 -6.6793 8.4727 8.4727
11.2593 11.2593 11.6072 11.6072 13.1487 13.1487
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2105-0.2108-0.0689 ( 830 PWs) bands (ev):
-26.3580 -26.3580 -7.3462 -7.3462 -6.6797 -6.6797 8.4899 8.4899
11.1135 11.1135 11.8046 11.8046 13.4553 13.4553
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.0000-0.0000 ( 811 PWs) bands (ev):
-24.9749 -24.9749 -5.0703 -5.0703 -4.4094 -4.4094 4.4128 4.4128
9.6741 9.6741 13.1570 13.1570 14.8937 14.8937
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.0000 0.0517 ( 825 PWs) bands (ev):
-24.9749 -24.9749 -5.0718 -5.0718 -4.4095 -4.4095 4.4221 4.4221
9.8872 9.8872 12.2333 12.2333 16.0705 16.0705
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.0000-0.1033 ( 824 PWs) bands (ev):
-24.9749 -24.9749 -5.0731 -5.0731 -4.4095 -4.4095 4.4317 4.4317
10.2318 10.2318 11.4757 11.4757 17.3787 17.3787
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.0527-0.0086 ( 819 PWs) bands (ev):
-24.9582 -24.9582 -5.0444 -5.0444 -4.5834 -4.5834 4.4933 4.4933
9.9367 9.9367 13.2734 13.2734 15.2744 15.2744
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.0527 0.0431 ( 823 PWs) bands (ev):
-24.9582 -24.9582 -5.0454 -5.0454 -4.5834 -4.5834 4.4990 4.4990
10.0766 10.0766 12.6558 12.6558 16.0608 16.0608
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.0527-0.1120 ( 818 PWs) bands (ev):
-24.9582 -24.9582 -5.0469 -5.0469 -4.5834 -4.5834 4.5089 4.5089
10.4454 10.4454 11.7828 11.7828 17.5512 17.5512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.0527-0.0603 ( 816 PWs) bands (ev):
-24.9582 -24.9582 -5.0460 -5.0460 -4.5834 -4.5834 4.5032 4.5032
10.2036 10.2036 12.2877 12.2877 16.5870 16.5870
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1054-0.0172 ( 829 PWs) bands (ev):
-24.9175 -24.9175 -4.9933 -4.9933 -4.9687 -4.9687 4.6633 4.6633
10.7237 10.7237 13.6615 13.6615 16.1683 16.1684
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1054 0.0344 ( 831 PWs) bands (ev):
-24.9175 -24.9175 -4.9935 -4.9935 -4.9689 -4.9689 4.6650 4.6650
10.7861 10.7861 13.4250 13.4250 16.4718 16.4718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1054-0.1206 ( 823 PWs) bands (ev):
-24.9175 -24.9175 -4.9940 -4.9940 -4.9694 -4.9694 4.6717 4.6717
11.0997 11.0997 12.6466 12.6466 17.6766 17.6766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1054-0.0689 ( 824 PWs) bands (ev):
-24.9175 -24.9175 -4.9938 -4.9938 -4.9693 -4.9693 4.6699 4.6699
10.9972 10.9972 12.8555 12.8555 17.1475 17.1475
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1581-0.0259 ( 824 PWs) bands (ev):
-24.8763 -24.8763 -5.3522 -5.3522 -4.9157 -4.9157 4.8050 4.8050
12.0153 12.0153 14.2875 14.2875 16.0081 16.0081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1581 0.0258 ( 825 PWs) bands (ev):
-24.8763 -24.8763 -5.3522 -5.3522 -4.9159 -4.9159 4.8052 4.8052
12.0158 12.0158 14.2623 14.2623 16.1899 16.1899
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1581-0.1292 ( 828 PWs) bands (ev):
-24.8763 -24.8763 -5.3521 -5.3521 -4.9167 -4.9167 4.8080 4.8080
12.2079 12.2079 13.8973 13.8973 16.0659 16.0659
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632 0.1581-0.0775 ( 818 PWs) bands (ev):
-24.8763 -24.8763 -5.3521 -5.3521 -4.9164 -4.9164 4.8079 4.8079
12.2098 12.2098 13.9065 13.9065 15.8684 15.8684
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.2108 0.0345 ( 824 PWs) bands (ev):
-24.8591 -24.8591 -5.4990 -5.4990 -4.8887 -4.8887 4.8569 4.8569
13.6498 13.6498 13.7752 13.7752 15.1584 15.1584
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.2108 0.0861 ( 822 PWs) bands (ev):
-24.8591 -24.8591 -5.4990 -5.4990 -4.8891 -4.8891 4.8577 4.8577
13.6107 13.6107 13.8384 13.8384 15.2921 15.2921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2632-0.2108-0.0689 ( 822 PWs) bands (ev):
-24.8591 -24.8591 -5.4989 -5.4989 -4.8894 -4.8894 4.8585 4.8585
13.4751 13.4751 14.0774 14.0774 15.5994 15.5994
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.0000-0.0000 ( 815 PWs) bands (ev):
-23.1913 -23.1913 -3.0237 -3.0237 -2.4502 -2.4502 0.9228 0.9228
12.3310 12.3310 15.8027 15.8027 17.5403 17.5403
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9225 0.9225
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.0000 0.0517 ( 816 PWs) bands (ev):
-23.1913 -23.1913 -3.0247 -3.0247 -2.4503 -2.4503 0.9233 0.9233
12.5871 12.5871 14.8341 14.8341 18.7605 18.7605
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9197 0.9197
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.0000-0.1033 ( 818 PWs) bands (ev):
-23.1913 -23.1913 -3.0258 -3.0258 -2.4504 -2.4504 0.9238 0.9238
13.0532 13.0532 13.9624 13.9624 20.2313 20.2313
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9170 0.9170
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.0527-0.0086 ( 814 PWs) bands (ev):
-23.1769 -23.1769 -3.0018 -3.0018 -2.6031 -2.6031 0.9601 0.9601
12.6167 12.6167 15.9306 15.9306 17.8904 17.8904
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4338 0.4338
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.0527 0.0431 ( 815 PWs) bands (ev):
-23.1768 -23.1768 -3.0024 -3.0024 -2.6030 -2.6030 0.9604 0.9604
12.7824 12.7824 15.2769 15.2769 18.7098 18.7098
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4291 0.4291
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.0527-0.1120 ( 817 PWs) bands (ev):
-23.1768 -23.1768 -3.0035 -3.0035 -2.6031 -2.6031 0.9609 0.9609
13.2613 13.2613 14.2967 14.2967 20.3207 20.3208
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4194 0.4194
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.0527-0.0603 ( 820 PWs) bands (ev):
-23.1769 -23.1769 -3.0029 -3.0029 -2.6031 -2.6031 0.9605 0.9605
12.9369 12.9369 14.8812 14.8812 19.2616 19.2616
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4259 0.4259
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1054-0.0172 ( 816 PWs) bands (ev):
-23.1418 -23.1418 -2.9627 -2.9627 -2.9357 -2.9357 1.0366 1.0366
13.4508 13.4508 16.3555 16.3555 18.6983 18.6983
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1054 0.0344 ( 811 PWs) bands (ev):
-23.1418 -23.1418 -2.9628 -2.9628 -2.9358 -2.9358 1.0368 1.0368
13.5236 13.5236 16.0894 16.0894 19.0371 19.0371
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1054-0.1206 ( 817 PWs) bands (ev):
-23.1418 -23.1418 -2.9632 -2.9632 -2.9363 -2.9363 1.0372 1.0372
13.9156 13.9156 15.2056 15.2056 20.3069 20.3069
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1054-0.0689 ( 820 PWs) bands (ev):
-23.1418 -23.1418 -2.9631 -2.9631 -2.9362 -2.9362 1.0370 1.0370
13.7803 13.7803 15.4509 15.4509 19.7893 19.7893
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1581-0.0259 ( 820 PWs) bands (ev):
-23.1064 -23.1064 -3.2745 -3.2745 -2.8923 -2.8923 1.0994 1.0994
14.7788 14.7788 17.0564 17.0564 18.6719 18.6719
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1581 0.0258 ( 819 PWs) bands (ev):
-23.1064 -23.1064 -3.2745 -3.2745 -2.8925 -2.8925 1.0995 1.0995
14.7790 14.7790 17.0505 17.0505 18.8509 18.8509
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1581-0.1292 ( 822 PWs) bands (ev):
-23.1064 -23.1064 -3.2744 -3.2744 -2.8930 -2.8930 1.0997 1.0997
15.0394 15.0394 16.4815 16.4815 18.8989 18.8989
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158 0.1581-0.0775 ( 815 PWs) bands (ev):
-23.1064 -23.1064 -3.2744 -3.2744 -2.8928 -2.8928 1.0997 1.0997
15.0405 15.0405 16.4862 16.4862 18.6362 18.6362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.2108 0.0345 ( 830 PWs) bands (ev):
-23.0917 -23.0917 -3.4023 -3.4023 -2.8696 -2.8696 1.1224 1.1224
16.4508 16.4508 16.5270 16.5270 18.0391 18.0391
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.2108 0.0861 ( 825 PWs) bands (ev):
-23.0916 -23.0916 -3.4023 -3.4023 -2.8699 -2.8699 1.1225 1.1225
16.4087 16.4087 16.6780 16.6780 17.9054 17.9054
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3158-0.2108-0.0689 ( 816 PWs) bands (ev):
-23.0916 -23.0916 -3.4022 -3.4022 -2.8699 -2.8699 1.1227 1.1227
16.3965 16.3965 16.7626 16.7626 18.1300 18.1300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.0000-0.0000 ( 813 PWs) bands (ev):
-21.2158 -21.2158 -2.5406 -2.5406 -0.9196 -0.9196 -0.4547 -0.4547
15.6444 15.6444 18.7715 18.7715 20.7681 20.7681
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.0000 0.0517 ( 808 PWs) bands (ev):
-21.2157 -21.2157 -2.5405 -2.5405 -0.9202 -0.9202 -0.4547 -0.4547
15.8845 15.8845 17.9372 17.9372 21.8931 21.8931
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.0000-0.1033 ( 808 PWs) bands (ev):
-21.2157 -21.2157 -2.5404 -2.5404 -0.9208 -0.9208 -0.4547 -0.4547
16.3268 16.3268 17.1334 17.1334 23.6208 23.6208
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.0527-0.0086 ( 806 PWs) bands (ev):
-21.2040 -21.2040 -2.5252 -2.5252 -0.9024 -0.9024 -0.5671 -0.5671
15.9210 15.9210 18.9253 18.9253 21.0152 21.0152
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.0527 0.0431 ( 809 PWs) bands (ev):
-21.2040 -21.2040 -2.5252 -2.5252 -0.9028 -0.9028 -0.5672 -0.5672
16.0772 16.0772 18.3479 18.3479 21.7796 21.7796
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.0527-0.1120 ( 810 PWs) bands (ev):
-21.2040 -21.2040 -2.5251 -2.5251 -0.9035 -0.9035 -0.5672 -0.5672
16.5384 16.5384 17.4351 17.4351 23.4994 23.4994
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.0527-0.0603 ( 811 PWs) bands (ev):
-21.2040 -21.2040 -2.5251 -2.5251 -0.9031 -0.9031 -0.5672 -0.5672
16.2238 16.2238 17.9854 17.9854 22.3248 22.3248
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1054-0.0172 ( 805 PWs) bands (ev):
-21.1756 -21.1756 -2.4827 -2.4827 -0.8674 -0.8674 -0.8315 -0.8315
16.7280 16.7280 19.4086 19.4086 21.5543 21.5543
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1054 0.0344 ( 812 PWs) bands (ev):
-21.1756 -21.1756 -2.4827 -2.4827 -0.8675 -0.8675 -0.8315 -0.8315
16.7989 16.7989 19.1413 19.1413 21.9109 21.9109
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1054-0.1206 ( 811 PWs) bands (ev):
-21.1756 -21.1756 -2.4826 -2.4826 -0.8679 -0.8679 -0.8316 -0.8316
17.1985 17.1985 18.2576 18.2576 23.2141 23.2141
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1054-0.0689 ( 809 PWs) bands (ev):
-21.1756 -21.1756 -2.4826 -2.4826 -0.8678 -0.8678 -0.8316 -0.8316
17.0554 17.0554 18.5073 18.5073 22.7189 22.7189
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1581-0.0259 ( 815 PWs) bands (ev):
-21.1469 -21.1469 -2.4284 -2.4284 -1.1151 -1.1151 -0.8165 -0.8165
18.0014 18.0014 20.1831 20.1831 21.5752 21.5752
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1581 0.0258 ( 810 PWs) bands (ev):
-21.1469 -21.1469 -2.4283 -2.4283 -1.1150 -1.1150 -0.8165 -0.8165
18.0013 18.0013 20.2006 20.2006 21.7372 21.7372
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1581-0.1292 ( 813 PWs) bands (ev):
-21.1469 -21.1469 -2.4283 -2.4283 -1.1150 -1.1150 -0.8168 -0.8168
18.3212 18.3212 19.3975 19.3975 22.1300 22.1301
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684 0.1581-0.0775 ( 814 PWs) bands (ev):
-21.1469 -21.1469 -2.4283 -2.4283 -1.1150 -1.1150 -0.8168 -0.8168
18.3212 18.3212 19.3949 19.3949 21.8254 21.8254
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.2108 0.0345 ( 814 PWs) bands (ev):
-21.1350 -21.1350 -2.4002 -2.4002 -1.2322 -1.2322 -0.7990 -0.7990
19.3531 19.3531 19.9440 19.9440 21.4594 21.4595
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.2108 0.0861 ( 813 PWs) bands (ev):
-21.1350 -21.1350 -2.4001 -2.4001 -1.2322 -1.2322 -0.7991 -0.7991
19.4237 19.4237 20.0527 20.0527 20.9277 20.9277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3684-0.2108-0.0689 ( 810 PWs) bands (ev):
-21.1350 -21.1350 -2.4001 -2.4001 -1.2323 -1.2323 -0.7992 -0.7992
19.6318 19.6318 19.8528 19.8528 20.9737 20.9737
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.0000-0.0000 ( 795 PWs) bands (ev):
-19.2396 -19.2396 -5.5620 -5.5620 0.9323 0.9323 1.2804 1.2804
19.4950 19.4950 21.7732 21.7732 24.5118 24.5118
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.8553 0.8553 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.0000 0.0517 ( 798 PWs) bands (ev):
-19.2396 -19.2396 -5.5620 -5.5620 0.9320 0.9320 1.2804 1.2804
19.6639 19.6639 21.3192 21.3192 25.2204 25.2204
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.8581 0.8581 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.0000-0.1033 ( 794 PWs) bands (ev):
-19.2396 -19.2396 -5.5620 -5.5620 0.9318 0.9318 1.2804 1.2804
19.9283 19.9283 20.8402 20.8402 26.2816 26.2816
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.8595 0.8595 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.0527-0.0086 ( 797 PWs) bands (ev):
-19.2310 -19.2310 -5.5438 -5.5438 0.9441 0.9441 1.1941 1.1941
19.7320 19.7320 21.9637 21.9637 24.4719 24.4719
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.7129 0.7129 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.0527 0.0431 ( 795 PWs) bands (ev):
-19.2310 -19.2310 -5.5438 -5.5438 0.9440 0.9440 1.1941 1.1941
19.8464 19.8464 21.6230 21.6230 24.9921 24.9921
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.7143 0.7143 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.0527-0.1120 ( 796 PWs) bands (ev):
-19.2310 -19.2310 -5.5438 -5.5438 0.9437 0.9437 1.1941 1.1941
20.1535 20.1535 21.0301 21.0301 26.3581 26.3582
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.7188 0.7188 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.0527-0.0603 ( 797 PWs) bands (ev):
-19.2310 -19.2310 -5.5438 -5.5438 0.9438 0.9438 1.1941 1.1941
19.9506 19.9506 21.3864 21.3864 25.4068 25.4068
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.7172 0.7172 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1054-0.0172 ( 808 PWs) bands (ev):
-19.2103 -19.2103 -5.4987 -5.4987 0.9628 0.9628 0.9974 0.9974
20.4047 20.4047 22.5149 22.5149 24.3619 24.3619
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.3853 0.3853 0.0469 0.0469
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1054 0.0344 ( 801 PWs) bands (ev):
-19.2103 -19.2103 -5.4987 -5.4987 0.9629 0.9629 0.9975 0.9975
20.4635 20.4635 22.2917 22.2917 24.6825 24.6825
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.3842 0.3842 0.0467 0.0467
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1054-0.1206 ( 798 PWs) bands (ev):
-19.2103 -19.2103 -5.4986 -5.4986 0.9627 0.9627 0.9974 0.9974
20.8134 20.8134 21.5404 21.5404 25.9410 25.9410
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.3871 0.3871 0.0470 0.0470
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1054-0.0689 ( 810 PWs) bands (ev):
-19.2103 -19.2103 -5.4987 -5.4987 0.9626 0.9626 0.9973 0.9973
20.6825 20.6825 21.7589 21.7589 25.4803 25.4803
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.3893 0.3893 0.0474 0.0474
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1581-0.0259 ( 810 PWs) bands (ev):
-19.1895 -19.1895 -5.4518 -5.4518 0.7793 0.7793 1.0055 1.0055
21.3350 21.3350 23.2765 23.2765 24.4367 24.4367
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0265 0.0265
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1581 0.0258 ( 812 PWs) bands (ev):
-19.1895 -19.1895 -5.4518 -5.4518 0.7793 0.7793 1.0055 1.0055
21.3374 21.3374 23.2863 23.2863 24.5462 24.5462
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0265 0.0265
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1581-0.1292 ( 806 PWs) bands (ev):
-19.1895 -19.1895 -5.4517 -5.4517 0.7793 0.7793 1.0054 1.0054
21.6730 21.6730 22.3681 22.3681 25.4164 25.4164
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0267 0.0267
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211 0.1581-0.0775 ( 811 PWs) bands (ev):
-19.1895 -19.1895 -5.4518 -5.4518 0.7793 0.7793 1.0053 1.0053
21.6704 21.6704 22.3593 22.3593 25.2886 25.2886
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0268 0.0268
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.2108 0.0345 ( 810 PWs) bands (ev):
-19.1808 -19.1808 -5.4317 -5.4317 0.6952 0.6952 1.0175 1.0175
21.8748 21.8748 23.8843 23.8843 24.5651 24.5651
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.2108 0.0861 ( 813 PWs) bands (ev):
-19.1808 -19.1808 -5.4317 -5.4317 0.6953 0.6953 1.0174 1.0174
21.9334 21.9334 23.7551 23.7551 24.5019 24.5019
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0112 0.0112
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4211-0.2108-0.0689 ( 802 PWs) bands (ev):
-19.1808 -19.1808 -5.4317 -5.4317 0.6953 0.6953 1.0175 1.0175
21.9993 21.9993 23.8388 23.8388 23.9457 23.9457
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0111 0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4737-0.0000-0.0000 ( 792 PWs) bands (ev):
-17.7817 -17.7817 -7.5549 -7.5549 2.0705 2.0705 2.3339 2.3339
23.8230 23.8230 23.9294 23.9294 28.2018 28.2019
occupation numbers
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 = 0.4737-0.0000 0.0517 ( 785 PWs) bands (ev):
-17.7817 -17.7817 -7.5549 -7.5549 2.0705 2.0705 2.3339 2.3339
23.3960 23.3960 24.5443 24.5443 27.6440 27.6440
occupation numbers
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 = 0.4737-0.0000-0.1033 ( 786 PWs) bands (ev):
-17.7817 -17.7817 -7.5549 -7.5549 2.0704 2.0704 2.3339 2.3339
23.2271 23.2271 24.9680 24.9680 27.1182 27.1182
occupation numbers
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 = 0.4737 0.0527-0.0086 ( 802 PWs) bands (ev):
-17.7763 -17.7763 -7.5351 -7.5351 2.0784 2.0784 2.2693 2.2693
23.8632 23.8632 24.1514 24.1514 27.1018 27.1018
occupation numbers
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 = 0.4737 0.0527 0.0431 ( 794 PWs) bands (ev):
-17.7763 -17.7763 -7.5351 -7.5351 2.0785 2.0785 2.2694 2.2694
23.6405 23.6405 24.4323 24.4323 27.1563 27.1563
occupation numbers
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 = 0.4737 0.0527-0.1120 ( 798 PWs) bands (ev):
-17.7763 -17.7763 -7.5351 -7.5351 2.0783 2.0783 2.2693 2.2693
23.4513 23.4513 24.7316 24.7316 27.3095 27.3095
occupation numbers
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 = 0.4737 0.0527-0.0603 ( 806 PWs) bands (ev):
-17.7763 -17.7763 -7.5351 -7.5351 2.0783 2.0783 2.2693 2.2693
23.5484 23.5484 24.5697 24.5697 27.2055 27.2056
occupation numbers
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 = 0.4737 0.1054-0.0172 ( 808 PWs) bands (ev):
-17.7631 -17.7631 -7.4864 -7.4864 2.0876 2.0876 2.1248 2.1248
23.7636 23.7636 24.6465 24.6465 26.5747 26.5747
occupation numbers
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 = 0.4737 0.1054 0.0344 ( 810 PWs) bands (ev):
-17.7631 -17.7631 -7.4864 -7.4864 2.0875 2.0875 2.1247 2.1247
23.7891 23.7891 24.5518 24.5518 26.7537 26.7537
occupation numbers
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 = 0.4737 0.1054-0.1206 ( 801 PWs) bands (ev):
-17.7631 -17.7631 -7.4864 -7.4864 2.0876 2.0876 2.1248 2.1248
23.9652 23.9652 24.1772 24.1772 27.6358 27.6359
occupation numbers
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 = 0.4737 0.1054-0.0689 ( 804 PWs) bands (ev):
-17.7631 -17.7631 -7.4864 -7.4864 2.0876 2.0876 2.1248 2.1248
23.8897 23.8897 24.2998 24.2998 27.3105 27.3105
occupation numbers
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 = 0.4737 0.1581-0.0259 ( 815 PWs) bands (ev):
-17.7499 -17.7499 -7.4367 -7.4367 1.9554 1.9554 2.1227 2.1227
23.2808 23.2808 25.3642 25.3642 27.3738 27.3738
occupation numbers
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 = 0.4737 0.1581 0.0258 ( 814 PWs) bands (ev):
-17.7499 -17.7499 -7.4367 -7.4367 1.9553 1.9553 2.1226 2.1226
23.2844 23.2844 25.3518 25.3518 27.3991 27.3991
occupation numbers
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 = 0.4737 0.1581-0.1292 ( 802 PWs) bands (ev):
-17.7499 -17.7499 -7.4367 -7.4367 1.9554 1.9554 2.1227 2.1227
23.3295 23.3295 25.0670 25.0670 28.1365 28.1365
occupation numbers
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 = 0.4737 0.1581-0.0775 ( 813 PWs) bands (ev):
-17.7499 -17.7499 -7.4367 -7.4367 1.9554 1.9554 2.1226 2.1226
23.3259 23.3259 25.0730 25.0730 28.1820 28.1820
occupation numbers
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 = 0.4737-0.2108 0.0345 ( 818 PWs) bands (ev):
-17.7444 -17.7444 -7.4158 -7.4158 1.8921 1.8921 2.1306 2.1306
23.0425 23.0425 25.8190 25.8190 28.3258 28.3258
occupation numbers
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 = 0.4737-0.2108 0.0861 ( 813 PWs) bands (ev):
-17.7444 -17.7444 -7.4158 -7.4158 1.8921 1.8921 2.1305 2.1305
23.0521 23.0521 25.7442 25.7442 28.7173 28.7173
occupation numbers
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 = 0.4737-0.2108-0.0689 ( 808 PWs) bands (ev):
-17.7444 -17.7444 -7.4158 -7.4158 1.8920 1.8920 2.1306 2.1306
23.0615 23.0615 25.6857 25.6857 28.3449 28.3449
occupation numbers
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
the Fermi energy is 0.9565 ev
! total energy = -32.03273393 Ry
Harris-Foulkes estimate = -32.03273393 Ry
estimated scf accuracy < 8.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -51.74408664 Ry
hartree contribution = 27.83826261 Ry
xc contribution = -7.45241019 Ry
ewald contribution = -0.67436009 Ry
smearing contrib. (-TS) = -0.00013962 Ry
convergence has been achieved in 7 iterations
Writing output data file O2.save
init_run : 0.49s CPU 0.58s WALL ( 1 calls)
electrons : 15.99s CPU 17.43s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.47s CPU 0.51s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 14.73s CPU 15.59s WALL ( 8 calls)
sum_band : 1.23s CPU 1.33s WALL ( 8 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.01s CPU 0.01s WALL ( 8 calls)
newd : 0.01s CPU 0.01s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 3060 calls)
cegterg : 14.51s CPU 15.09s WALL ( 1440 calls)
Called by sum_band:
sum_band:bec : 0.09s CPU 0.09s WALL ( 1440 calls)
addusdens : 0.01s CPU 0.01s WALL ( 8 calls)
Called by *egterg:
h_psi : 6.44s CPU 6.66s WALL ( 6005 calls)
s_psi : 0.06s CPU 0.06s WALL ( 6005 calls)
g_psi : 0.01s CPU 0.01s WALL ( 4385 calls)
cdiaghg : 7.16s CPU 7.32s WALL ( 5645 calls)
cegterg:over : 0.37s CPU 0.41s WALL ( 4385 calls)
cegterg:upda : 0.24s CPU 0.30s WALL ( 4385 calls)
cegterg:last : 0.13s CPU 0.17s WALL ( 1620 calls)
cdiaghg:chol : 0.42s CPU 0.47s WALL ( 5645 calls)
cdiaghg:inve : 0.12s CPU 0.12s WALL ( 5645 calls)
cdiaghg:para : 0.60s CPU 0.61s WALL ( 11290 calls)
Called by h_psi:
h_psi:vloc : 6.14s CPU 6.35s WALL ( 6005 calls)
h_psi:vnl : 0.28s CPU 0.30s WALL ( 6005 calls)
add_vuspsi : 0.07s CPU 0.08s WALL ( 6005 calls)
General routines
calbec : 0.22s CPU 0.26s WALL ( 7445 calls)
fft : 0.02s CPU 0.02s WALL ( 242 calls)
ffts : 0.00s CPU 0.00s WALL ( 64 calls)
fftw : 6.75s CPU 7.04s WALL ( 266596 calls)
interpolate : 0.00s CPU 0.01s WALL ( 64 calls)
Parallel routines
fft_scatter : 4.47s CPU 4.54s WALL ( 266902 calls)
PWSCF : 18.22s CPU 22.60s WALL
This run was terminated on: 21: 1:35 5Jan2017
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JOB DONE.
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