Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:51:19
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
Atomic positions and unit cell read from directory:
./BaFeO3.save/
file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized
file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
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 40 23 7 1160 499 83
Max 41 24 8 1165 518 87
Sum 1457 845 253 41851 18349 3071
bravais-lattice index = 14
lattice parameter (alat) = 7.5042 a.u.
unit-cell volume = 422.5867 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 36.00
number of Kohn-Sham states= 44
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.504215 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.000000 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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Ba read from file:
/users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3006f3397849ee49953ff32be8e81b23
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1251 points, 11 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 1
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 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. # 3 for Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ba 10.00 137.32700 Ba( 1.00)
O 6.00 15.99940 O( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
48 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 [0,0,1]
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 = 3 180 deg rotation - cart. axis [0,1,0]
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 = 4 180 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 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 -1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 )
( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 0 -1 )
( 0 1 0 )
( 1 0 0 )
cart. s(11) = ( -0.0000000 0.0000000 1.0000000 )
( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 0 1 )
( 0 1 0 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inversion
cryst. s(25) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(29) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(33) = ( 0 0 -1 )
( 0 1 0 )
( -1 0 0 )
cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 )
( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(34) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(35) = ( 0 0 1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(36) = ( 0 0 -1 )
( 0 -1 0 )
( 1 0 0 )
cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 )
( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(37) = ( 1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( -1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 0 1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( 0 0 1 )
( -1 0 0 )
( 0 1 0 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(44) = ( -0.0000000 1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( 0 -1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(48) = ( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
double point group O_h (m-3m)
there are 16 classes and 6 irreducible representations
the character table:
E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6
-3C2 -6C2'
G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00
G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00
G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00
G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00
G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00
G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00
3s_h 6S4 -6S4 6s_d
-3s_h -6s_d
G_6+ 0.00 1.41 -1.41 0.00
G_7+ 0.00 -1.41 1.41 0.00
G_8+ 0.00 0.00 0.00 0.00
G_6- 0.00 -1.41 1.41 0.00
G_7- 0.00 1.41 -1.41 0.00
G_8- 0.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
8C3 17 19 20 18 24 21 22 23
120 deg rotation - cart. axis [-1,-1,-1]
-8C3 -17 -19 -20 -18 -24 -21 -22 -23
120 deg rotation - cart. axis [-1,-1,-1] E
3C2 -3C2 2 -2 4 -4 3 -3
180 deg rotation - cart. axis [0,0,1]
6C4 7 8 15 16 12 11
90 deg rotation - cart. axis [0,0,-1]
-6C4 -7 -8 -15 -16 -12 -11
90 deg rotation - cart. axis [0,0,-1] E
6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9
180 deg rotation - cart. axis [1,1,0]
i 25
inversion
-i -25
inversion E
8S6 41 43 44 42 48 45 46 47
inv. 120 deg rotation - cart. axis [-1,-1,-1]
-8S6 -41 -43 -44 -42 -48 -45 -46 -47
inv. 120 deg rotation - cart. axis [-1,-1,-1] E
3s_h-3s_h 26 -26 28 -28 27 -27
inv. 180 deg rotation - cart. axis [0,0,1]
6S4 31 32 39 40 36 35
inv. 90 deg rotation - cart. axis [0,0,-1]
-6S4 -31 -32 -39 -40 -36 -35
inv. 90 deg rotation - cart. axis [0,0,-1] E
6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 307 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573
k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573
k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573
k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573
k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573
k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573
k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573
k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573
k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573
k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573
k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573
k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573
k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573
k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573
k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573
k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573
k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573
k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573
k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573
k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573
k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573
k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573
k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573
k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573
k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573
k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573
k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573
k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573
k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573
k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573
k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573
k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573
k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573
k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573
k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573
k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573
k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573
k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573
k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573
k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573
k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573
k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573
k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573
k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573
k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573
k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573
k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573
k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573
k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573
k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573
k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573
k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573
k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573
k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573
k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573
k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573
k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573
k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573
k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573
k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573
k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573
k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573
k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573
k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573
k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573
k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573
k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573
k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573
k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573
k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573
k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573
k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573
k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573
k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573
k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573
k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573
k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573
k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573
k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573
k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573
k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573
k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573
k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573
k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573
k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573
k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573
k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573
k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573
k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573
k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573
k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573
k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573
k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573
k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573
k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573
k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573
k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573
k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573
k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573
k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573
k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573
k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573
k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573
k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573
k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573
k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573
k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573
k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573
k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573
k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573
k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573
k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573
k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573
k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573
k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573
k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573
k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573
k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573
k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573
k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573
k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573
k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573
k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573
k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573
k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573
k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573
k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573
k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573
k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573
k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573
k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573
k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573
k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573
k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573
k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573
k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573
k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573
k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573
k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573
k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573
k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573
k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573
k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573
k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573
k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573
k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573
k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573
k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573
k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573
k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573
k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573
k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573
k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573
k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573
k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573
k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573
k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573
k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573
k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573
k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573
k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573
k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573
k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573
k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573
k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573
k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573
k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573
k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573
k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573
k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573
k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573
k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573
k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573
k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573
k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573
k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573
k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573
k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573
k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573
k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573
k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573
k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573
k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573
k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573
k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573
k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573
k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573
k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573
k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573
k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573
k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573
k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573
k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573
k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573
k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573
k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573
k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573
k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573
k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573
k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573
k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573
k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573
k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573
k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573
k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573
k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573
k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573
k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573
k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573
k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573
k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573
k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573
k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573
k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573
k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573
k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573
k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573
k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573
k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573
k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573
k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573
k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573
k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573
k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573
k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573
k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573
k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573
k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573
k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573
k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573
k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573
k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573
k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573
k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573
k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573
k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573
k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573
k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573
k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573
k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573
k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573
k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573
k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573
k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573
k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573
k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573
k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573
k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573
k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573
k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573
k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573
k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573
k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573
k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573
k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573
k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573
k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573
k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573
k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573
k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573
k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573
k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573
k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573
k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573
k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573
k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573
k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573
k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573
k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573
k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573
k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573
k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573
k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573
k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573
k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573
k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573
k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573
k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573
k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573
k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573
k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573
k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573
k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573
k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573
k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573
k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573
k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573
k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573
k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573
k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573
k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573
k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573
k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573
k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573
k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573
k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573
k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573
k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573
k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573
k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573
k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573
k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573
k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573
k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573
k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573
k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573
k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573
k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573
k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573
k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573
k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573
k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573
k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573
k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573
k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573
k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573
k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573
k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573
k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573
k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573
k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573
k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573
k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573
k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573
k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573
k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573
k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573
k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573
k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573
k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573
k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573
k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573
k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573
k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573
k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573
k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573
k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573
k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573
k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573
k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573
k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573
k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573
k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573
k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573
k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573
k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573
k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573
k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573
k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573
k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573
k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573
k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573
k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573
k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573
k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573
k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573
k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573
k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573
k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573
k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573
k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573
k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573
k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573
k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573
k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573
k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573
k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573
k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573
k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573
k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573
k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573
k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573
k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573
k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573
k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573
k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573
k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573
k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573
k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573
k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573
k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573
k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573
k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573
k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573
k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573
k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573
k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573
k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573
k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573
k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573
k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573
k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573
k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573
k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573
k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573
k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573
k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573
k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573
k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573
k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573
k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573
k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573
k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573
k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573
k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573
k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573
k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573
k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573
k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573
k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573
k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573
k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573
k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573
k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573
k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573
k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573
k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573
k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573
k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573
k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573
k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573
k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573
k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573
k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573
k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573
k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573
k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573
k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573
k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573
k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573
k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573
k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573
k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573
k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573
k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573
k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573
k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573
k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573
k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573
k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573
k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573
k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573
k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573
k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573
k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573
k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573
k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573
k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573
k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573
k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573
k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573
k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573
k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573
k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573
k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573
k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573
k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573
k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573
k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573
k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573
k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573
k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573
k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573
k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573
k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573
k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573
k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573
k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573
k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573
k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573
k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573
k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573
k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573
k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573
k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573
k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573
k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573
k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573
k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573
k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573
k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573
k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573
k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573
k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573
k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573
k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573
k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573
k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573
k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573
k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573
k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573
k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573
k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573
k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573
k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573
k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573
k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573
k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573
k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573
k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573
k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573
k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573
k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573
k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573
k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573
k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573
k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573
k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573
k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573
k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573
k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573
k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573
k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573
k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573
k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573
k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573
k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573
k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573
k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573
k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573
k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573
k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573
k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573
k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573
k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573
k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573
k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573
k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573
k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573
k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573
k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573
k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573
k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573
k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573
k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573
k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573
k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573
k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573
k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573
k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573
k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573
k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573
k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573
k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573
k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573
k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573
k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573
k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573
k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573
k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573
k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573
k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573
k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573
k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573
k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573
k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573
k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573
k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573
k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573
k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573
k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573
k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573
k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573
k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573
k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573
k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573
k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573
k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573
k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573
k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573
k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573
k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573
k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573
k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573
k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573
k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573
k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573
k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573
k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573
k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573
k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573
k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573
k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573
k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573
k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573
k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573
k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573
k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573
k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573
k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573
k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573
k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573
k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573
k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573
k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573
k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573
k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573
k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573
k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573
k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573
k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573
k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573
k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573
k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573
Dense grid: 41851 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 18349 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44)
NL pseudopotentials 0.11 Mb ( 64, 111)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 1162)
G-vector shells 0.00 Mb ( 282)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.34 Mb ( 128, 176)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.15 Mb ( 111, 2, 44)
Check: negative/imaginary core charge= -0.000002 0.000000
The potential is recalculated from file :
./BaFeO3.save/charge-density.dat
Starting wfc are 52 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 2.6 secs
Computing kpt #: 2
total cpu time spent up to now is 2.8 secs
Computing kpt #: 3
total cpu time spent up to now is 3.1 secs
Computing kpt #: 4
total cpu time spent up to now is 3.4 secs
Computing kpt #: 5
total cpu time spent up to now is 3.7 secs
Computing kpt #: 6
total cpu time spent up to now is 4.0 secs
Computing kpt #: 7
total cpu time spent up to now is 4.3 secs
Computing kpt #: 8
total cpu time spent up to now is 4.6 secs
Computing kpt #: 9
total cpu time spent up to now is 4.9 secs
Computing kpt #: 10
total cpu time spent up to now is 5.1 secs
Computing kpt #: 11
total cpu time spent up to now is 5.4 secs
Computing kpt #: 12
total cpu time spent up to now is 5.7 secs
Computing kpt #: 13
total cpu time spent up to now is 6.0 secs
Computing kpt #: 14
total cpu time spent up to now is 6.2 secs
Computing kpt #: 15
total cpu time spent up to now is 6.5 secs
Computing kpt #: 16
total cpu time spent up to now is 6.8 secs
Computing kpt #: 17
total cpu time spent up to now is 7.0 secs
Computing kpt #: 18
total cpu time spent up to now is 7.3 secs
Computing kpt #: 19
total cpu time spent up to now is 7.6 secs
Computing kpt #: 20
total cpu time spent up to now is 7.9 secs
Computing kpt #: 21
total cpu time spent up to now is 8.1 secs
Computing kpt #: 22
total cpu time spent up to now is 8.4 secs
Computing kpt #: 23
total cpu time spent up to now is 8.7 secs
Computing kpt #: 24
total cpu time spent up to now is 8.9 secs
Computing kpt #: 25
total cpu time spent up to now is 9.2 secs
Computing kpt #: 26
total cpu time spent up to now is 9.5 secs
Computing kpt #: 27
total cpu time spent up to now is 9.8 secs
Computing kpt #: 28
total cpu time spent up to now is 10.0 secs
Computing kpt #: 29
total cpu time spent up to now is 10.3 secs
Computing kpt #: 30
total cpu time spent up to now is 10.6 secs
Computing kpt #: 31
total cpu time spent up to now is 10.8 secs
Computing kpt #: 32
total cpu time spent up to now is 11.1 secs
Computing kpt #: 33
total cpu time spent up to now is 11.4 secs
Computing kpt #: 34
total cpu time spent up to now is 11.6 secs
Computing kpt #: 35
total cpu time spent up to now is 11.9 secs
Computing kpt #: 36
total cpu time spent up to now is 12.2 secs
Computing kpt #: 37
total cpu time spent up to now is 12.5 secs
Computing kpt #: 38
total cpu time spent up to now is 12.7 secs
Computing kpt #: 39
total cpu time spent up to now is 13.0 secs
Computing kpt #: 40
total cpu time spent up to now is 13.3 secs
Computing kpt #: 41
total cpu time spent up to now is 13.6 secs
Computing kpt #: 42
total cpu time spent up to now is 13.8 secs
Computing kpt #: 43
total cpu time spent up to now is 14.1 secs
Computing kpt #: 44
total cpu time spent up to now is 14.4 secs
Computing kpt #: 45
total cpu time spent up to now is 14.7 secs
Computing kpt #: 46
total cpu time spent up to now is 15.0 secs
Computing kpt #: 47
total cpu time spent up to now is 15.2 secs
Computing kpt #: 48
total cpu time spent up to now is 15.5 secs
Computing kpt #: 49
total cpu time spent up to now is 15.8 secs
Computing kpt #: 50
total cpu time spent up to now is 16.1 secs
Computing kpt #: 51
total cpu time spent up to now is 16.3 secs
Computing kpt #: 52
total cpu time spent up to now is 16.6 secs
Computing kpt #: 53
total cpu time spent up to now is 16.9 secs
Computing kpt #: 54
total cpu time spent up to now is 17.1 secs
Computing kpt #: 55
total cpu time spent up to now is 17.4 secs
Computing kpt #: 56
total cpu time spent up to now is 17.7 secs
Computing kpt #: 57
total cpu time spent up to now is 17.9 secs
Computing kpt #: 58
total cpu time spent up to now is 18.2 secs
Computing kpt #: 59
total cpu time spent up to now is 18.5 secs
Computing kpt #: 60
total cpu time spent up to now is 18.8 secs
Computing kpt #: 61
total cpu time spent up to now is 19.0 secs
Computing kpt #: 62
total cpu time spent up to now is 19.3 secs
Computing kpt #: 63
total cpu time spent up to now is 19.6 secs
Computing kpt #: 64
total cpu time spent up to now is 19.9 secs
Computing kpt #: 65
total cpu time spent up to now is 20.1 secs
Computing kpt #: 66
total cpu time spent up to now is 20.4 secs
Computing kpt #: 67
total cpu time spent up to now is 20.7 secs
Computing kpt #: 68
total cpu time spent up to now is 21.0 secs
Computing kpt #: 69
total cpu time spent up to now is 21.3 secs
Computing kpt #: 70
total cpu time spent up to now is 21.5 secs
Computing kpt #: 71
total cpu time spent up to now is 21.8 secs
Computing kpt #: 72
total cpu time spent up to now is 22.1 secs
Computing kpt #: 73
total cpu time spent up to now is 22.4 secs
Computing kpt #: 74
total cpu time spent up to now is 22.7 secs
Computing kpt #: 75
total cpu time spent up to now is 23.0 secs
Computing kpt #: 76
total cpu time spent up to now is 23.2 secs
Computing kpt #: 77
total cpu time spent up to now is 23.5 secs
Computing kpt #: 78
total cpu time spent up to now is 23.7 secs
Computing kpt #: 79
total cpu time spent up to now is 23.9 secs
Computing kpt #: 80
total cpu time spent up to now is 24.2 secs
Computing kpt #: 81
total cpu time spent up to now is 24.4 secs
Computing kpt #: 82
total cpu time spent up to now is 24.7 secs
Computing kpt #: 83
total cpu time spent up to now is 24.9 secs
Computing kpt #: 84
total cpu time spent up to now is 25.1 secs
Computing kpt #: 85
total cpu time spent up to now is 25.4 secs
Computing kpt #: 86
total cpu time spent up to now is 25.6 secs
Computing kpt #: 87
total cpu time spent up to now is 25.9 secs
Computing kpt #: 88
total cpu time spent up to now is 26.1 secs
Computing kpt #: 89
total cpu time spent up to now is 26.4 secs
Computing kpt #: 90
total cpu time spent up to now is 26.7 secs
Computing kpt #: 91
total cpu time spent up to now is 27.0 secs
Computing kpt #: 92
total cpu time spent up to now is 27.2 secs
Computing kpt #: 93
total cpu time spent up to now is 27.5 secs
Computing kpt #: 94
total cpu time spent up to now is 27.8 secs
Computing kpt #: 95
total cpu time spent up to now is 28.1 secs
Computing kpt #: 96
total cpu time spent up to now is 28.4 secs
Computing kpt #: 97
total cpu time spent up to now is 28.7 secs
Computing kpt #: 98
total cpu time spent up to now is 29.0 secs
Computing kpt #: 99
total cpu time spent up to now is 29.2 secs
Computing kpt #: 100
total cpu time spent up to now is 29.5 secs
Computing kpt #: 101
total cpu time spent up to now is 29.8 secs
Computing kpt #: 102
total cpu time spent up to now is 30.0 secs
Computing kpt #: 103
total cpu time spent up to now is 30.3 secs
Computing kpt #: 104
total cpu time spent up to now is 30.6 secs
Computing kpt #: 105
total cpu time spent up to now is 30.9 secs
Computing kpt #: 106
total cpu time spent up to now is 31.1 secs
Computing kpt #: 107
total cpu time spent up to now is 31.4 secs
Computing kpt #: 108
total cpu time spent up to now is 31.7 secs
Computing kpt #: 109
total cpu time spent up to now is 31.9 secs
Computing kpt #: 110
total cpu time spent up to now is 32.2 secs
Computing kpt #: 111
total cpu time spent up to now is 32.5 secs
Computing kpt #: 112
total cpu time spent up to now is 32.7 secs
Computing kpt #: 113
total cpu time spent up to now is 33.0 secs
Computing kpt #: 114
total cpu time spent up to now is 33.2 secs
Computing kpt #: 115
total cpu time spent up to now is 33.5 secs
Computing kpt #: 116
total cpu time spent up to now is 33.8 secs
Computing kpt #: 117
total cpu time spent up to now is 34.0 secs
Computing kpt #: 118
total cpu time spent up to now is 34.3 secs
Computing kpt #: 119
total cpu time spent up to now is 34.6 secs
Computing kpt #: 120
total cpu time spent up to now is 34.8 secs
Computing kpt #: 121
total cpu time spent up to now is 35.1 secs
Computing kpt #: 122
total cpu time spent up to now is 35.3 secs
Computing kpt #: 123
total cpu time spent up to now is 35.6 secs
Computing kpt #: 124
total cpu time spent up to now is 35.9 secs
Computing kpt #: 125
total cpu time spent up to now is 36.1 secs
Computing kpt #: 126
total cpu time spent up to now is 36.4 secs
Computing kpt #: 127
total cpu time spent up to now is 36.7 secs
Computing kpt #: 128
total cpu time spent up to now is 36.9 secs
Computing kpt #: 129
total cpu time spent up to now is 37.2 secs
Computing kpt #: 130
total cpu time spent up to now is 37.5 secs
Computing kpt #: 131
total cpu time spent up to now is 37.8 secs
Computing kpt #: 132
total cpu time spent up to now is 38.1 secs
Computing kpt #: 133
total cpu time spent up to now is 38.4 secs
Computing kpt #: 134
total cpu time spent up to now is 38.7 secs
Computing kpt #: 135
total cpu time spent up to now is 39.0 secs
Computing kpt #: 136
total cpu time spent up to now is 39.3 secs
Computing kpt #: 137
total cpu time spent up to now is 39.5 secs
Computing kpt #: 138
total cpu time spent up to now is 39.8 secs
Computing kpt #: 139
total cpu time spent up to now is 40.0 secs
Computing kpt #: 140
total cpu time spent up to now is 40.2 secs
Computing kpt #: 141
total cpu time spent up to now is 40.5 secs
Computing kpt #: 142
total cpu time spent up to now is 40.7 secs
Computing kpt #: 143
total cpu time spent up to now is 40.9 secs
Computing kpt #: 144
total cpu time spent up to now is 41.1 secs
Computing kpt #: 145
total cpu time spent up to now is 41.5 secs
Computing kpt #: 146
total cpu time spent up to now is 41.8 secs
Computing kpt #: 147
total cpu time spent up to now is 42.1 secs
Computing kpt #: 148
total cpu time spent up to now is 42.4 secs
Computing kpt #: 149
total cpu time spent up to now is 42.7 secs
Computing kpt #: 150
total cpu time spent up to now is 43.0 secs
Computing kpt #: 151
total cpu time spent up to now is 43.3 secs
Computing kpt #: 152
total cpu time spent up to now is 43.6 secs
Computing kpt #: 153
total cpu time spent up to now is 43.9 secs
Computing kpt #: 154
total cpu time spent up to now is 44.1 secs
Computing kpt #: 155
total cpu time spent up to now is 44.4 secs
Computing kpt #: 156
total cpu time spent up to now is 44.7 secs
Computing kpt #: 157
total cpu time spent up to now is 45.0 secs
Computing kpt #: 158
total cpu time spent up to now is 45.3 secs
Computing kpt #: 159
total cpu time spent up to now is 45.6 secs
Computing kpt #: 160
total cpu time spent up to now is 45.9 secs
Computing kpt #: 161
total cpu time spent up to now is 46.2 secs
Computing kpt #: 162
total cpu time spent up to now is 46.5 secs
Computing kpt #: 163
total cpu time spent up to now is 46.7 secs
Computing kpt #: 164
total cpu time spent up to now is 47.0 secs
Computing kpt #: 165
total cpu time spent up to now is 47.3 secs
Computing kpt #: 166
total cpu time spent up to now is 47.6 secs
Computing kpt #: 167
total cpu time spent up to now is 47.9 secs
Computing kpt #: 168
total cpu time spent up to now is 48.2 secs
Computing kpt #: 169
total cpu time spent up to now is 48.5 secs
Computing kpt #: 170
total cpu time spent up to now is 48.8 secs
Computing kpt #: 171
total cpu time spent up to now is 49.1 secs
Computing kpt #: 172
total cpu time spent up to now is 49.4 secs
Computing kpt #: 173
total cpu time spent up to now is 49.8 secs
Computing kpt #: 174
total cpu time spent up to now is 50.1 secs
Computing kpt #: 175
total cpu time spent up to now is 50.4 secs
Computing kpt #: 176
total cpu time spent up to now is 50.7 secs
Computing kpt #: 177
total cpu time spent up to now is 51.1 secs
Computing kpt #: 178
total cpu time spent up to now is 51.4 secs
Computing kpt #: 179
total cpu time spent up to now is 51.7 secs
Computing kpt #: 180
total cpu time spent up to now is 52.1 secs
Computing kpt #: 181
total cpu time spent up to now is 52.4 secs
Computing kpt #: 182
total cpu time spent up to now is 52.8 secs
Computing kpt #: 183
total cpu time spent up to now is 53.1 secs
Computing kpt #: 184
total cpu time spent up to now is 53.5 secs
Computing kpt #: 185
total cpu time spent up to now is 53.9 secs
Computing kpt #: 186
total cpu time spent up to now is 54.4 secs
Computing kpt #: 187
total cpu time spent up to now is 54.8 secs
Computing kpt #: 188
total cpu time spent up to now is 55.2 secs
Computing kpt #: 189
total cpu time spent up to now is 55.5 secs
Computing kpt #: 190
total cpu time spent up to now is 55.8 secs
Computing kpt #: 191
total cpu time spent up to now is 56.2 secs
Computing kpt #: 192
total cpu time spent up to now is 56.5 secs
Computing kpt #: 193
total cpu time spent up to now is 56.8 secs
Computing kpt #: 194
total cpu time spent up to now is 57.1 secs
Computing kpt #: 195
total cpu time spent up to now is 57.5 secs
Computing kpt #: 196
total cpu time spent up to now is 57.8 secs
Computing kpt #: 197
total cpu time spent up to now is 58.1 secs
Computing kpt #: 198
total cpu time spent up to now is 58.4 secs
Computing kpt #: 199
total cpu time spent up to now is 58.8 secs
Computing kpt #: 200
total cpu time spent up to now is 59.1 secs
Computing kpt #: 201
total cpu time spent up to now is 59.5 secs
Computing kpt #: 202
total cpu time spent up to now is 59.8 secs
Computing kpt #: 203
total cpu time spent up to now is 60.2 secs
Computing kpt #: 204
total cpu time spent up to now is 60.5 secs
Computing kpt #: 205
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 61.4 secs
Computing kpt #: 206
total cpu time spent up to now is 61.7 secs
Computing kpt #: 207
total cpu time spent up to now is 62.0 secs
Computing kpt #: 208
total cpu time spent up to now is 62.3 secs
Computing kpt #: 209
total cpu time spent up to now is 62.6 secs
Computing kpt #: 210
total cpu time spent up to now is 62.8 secs
Computing kpt #: 211
total cpu time spent up to now is 63.1 secs
Computing kpt #: 212
total cpu time spent up to now is 63.4 secs
Computing kpt #: 213
total cpu time spent up to now is 64.3 secs
Computing kpt #: 214
total cpu time spent up to now is 64.7 secs
Computing kpt #: 215
total cpu time spent up to now is 65.0 secs
Computing kpt #: 216
total cpu time spent up to now is 65.3 secs
Computing kpt #: 217
total cpu time spent up to now is 65.6 secs
Computing kpt #: 218
total cpu time spent up to now is 65.9 secs
Computing kpt #: 219
total cpu time spent up to now is 66.3 secs
Computing kpt #: 220
total cpu time spent up to now is 66.6 secs
Computing kpt #: 221
total cpu time spent up to now is 66.9 secs
Computing kpt #: 222
total cpu time spent up to now is 67.2 secs
Computing kpt #: 223
total cpu time spent up to now is 67.5 secs
Computing kpt #: 224
total cpu time spent up to now is 67.9 secs
Computing kpt #: 225
total cpu time spent up to now is 68.1 secs
Computing kpt #: 226
total cpu time spent up to now is 68.5 secs
Computing kpt #: 227
total cpu time spent up to now is 68.8 secs
Computing kpt #: 228
total cpu time spent up to now is 69.1 secs
Computing kpt #: 229
total cpu time spent up to now is 69.4 secs
Computing kpt #: 230
total cpu time spent up to now is 69.8 secs
Computing kpt #: 231
total cpu time spent up to now is 70.2 secs
Computing kpt #: 232
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 71.1 secs
Computing kpt #: 233
total cpu time spent up to now is 71.8 secs
Computing kpt #: 234
total cpu time spent up to now is 72.4 secs
Computing kpt #: 235
total cpu time spent up to now is 72.7 secs
Computing kpt #: 236
total cpu time spent up to now is 73.1 secs
Computing kpt #: 237
total cpu time spent up to now is 73.5 secs
Computing kpt #: 238
total cpu time spent up to now is 73.8 secs
Computing kpt #: 239
total cpu time spent up to now is 74.1 secs
Computing kpt #: 240
total cpu time spent up to now is 74.5 secs
Computing kpt #: 241
total cpu time spent up to now is 74.8 secs
Computing kpt #: 242
total cpu time spent up to now is 75.1 secs
Computing kpt #: 243
total cpu time spent up to now is 75.4 secs
Computing kpt #: 244
total cpu time spent up to now is 75.7 secs
Computing kpt #: 245
total cpu time spent up to now is 76.0 secs
Computing kpt #: 246
total cpu time spent up to now is 76.3 secs
Computing kpt #: 247
total cpu time spent up to now is 76.6 secs
Computing kpt #: 248
total cpu time spent up to now is 76.8 secs
Computing kpt #: 249
total cpu time spent up to now is 77.1 secs
Computing kpt #: 250
total cpu time spent up to now is 77.4 secs
Computing kpt #: 251
total cpu time spent up to now is 77.6 secs
Computing kpt #: 252
total cpu time spent up to now is 77.9 secs
Computing kpt #: 253
total cpu time spent up to now is 78.2 secs
Computing kpt #: 254
total cpu time spent up to now is 78.4 secs
Computing kpt #: 255
total cpu time spent up to now is 78.7 secs
Computing kpt #: 256
total cpu time spent up to now is 79.0 secs
Computing kpt #: 257
total cpu time spent up to now is 79.2 secs
Computing kpt #: 258
total cpu time spent up to now is 79.5 secs
Computing kpt #: 259
total cpu time spent up to now is 79.8 secs
Computing kpt #: 260
total cpu time spent up to now is 80.1 secs
Computing kpt #: 261
total cpu time spent up to now is 80.3 secs
Computing kpt #: 262
total cpu time spent up to now is 80.6 secs
Computing kpt #: 263
total cpu time spent up to now is 80.9 secs
Computing kpt #: 264
total cpu time spent up to now is 81.1 secs
Computing kpt #: 265
total cpu time spent up to now is 81.4 secs
Computing kpt #: 266
total cpu time spent up to now is 81.7 secs
Computing kpt #: 267
total cpu time spent up to now is 81.9 secs
Computing kpt #: 268
total cpu time spent up to now is 82.1 secs
Computing kpt #: 269
total cpu time spent up to now is 82.4 secs
Computing kpt #: 270
total cpu time spent up to now is 82.6 secs
Computing kpt #: 271
total cpu time spent up to now is 82.9 secs
Computing kpt #: 272
total cpu time spent up to now is 83.1 secs
Computing kpt #: 273
total cpu time spent up to now is 83.3 secs
Computing kpt #: 274
total cpu time spent up to now is 83.6 secs
Computing kpt #: 275
total cpu time spent up to now is 83.8 secs
Computing kpt #: 276
total cpu time spent up to now is 84.0 secs
Computing kpt #: 277
total cpu time spent up to now is 84.3 secs
Computing kpt #: 278
total cpu time spent up to now is 84.5 secs
Computing kpt #: 279
total cpu time spent up to now is 84.7 secs
Computing kpt #: 280
total cpu time spent up to now is 85.0 secs
Computing kpt #: 281
total cpu time spent up to now is 85.2 secs
Computing kpt #: 282
total cpu time spent up to now is 85.5 secs
Computing kpt #: 283
total cpu time spent up to now is 85.7 secs
Computing kpt #: 284
total cpu time spent up to now is 86.0 secs
Computing kpt #: 285
total cpu time spent up to now is 86.2 secs
Computing kpt #: 286
total cpu time spent up to now is 86.5 secs
Computing kpt #: 287
total cpu time spent up to now is 86.7 secs
Computing kpt #: 288
total cpu time spent up to now is 87.0 secs
Computing kpt #: 289
total cpu time spent up to now is 87.2 secs
Computing kpt #: 290
total cpu time spent up to now is 87.5 secs
Computing kpt #: 291
total cpu time spent up to now is 87.8 secs
Computing kpt #: 292
total cpu time spent up to now is 88.0 secs
Computing kpt #: 293
total cpu time spent up to now is 88.3 secs
Computing kpt #: 294
total cpu time spent up to now is 88.6 secs
Computing kpt #: 295
total cpu time spent up to now is 88.9 secs
Computing kpt #: 296
total cpu time spent up to now is 89.2 secs
Computing kpt #: 297
total cpu time spent up to now is 89.5 secs
Computing kpt #: 298
total cpu time spent up to now is 89.9 secs
Computing kpt #: 299
total cpu time spent up to now is 90.2 secs
Computing kpt #: 300
total cpu time spent up to now is 90.5 secs
Computing kpt #: 301
total cpu time spent up to now is 90.8 secs
Computing kpt #: 302
total cpu time spent up to now is 91.1 secs
Computing kpt #: 303
total cpu time spent up to now is 91.6 secs
Computing kpt #: 304
total cpu time spent up to now is 92.2 secs
Computing kpt #: 305
total cpu time spent up to now is 92.5 secs
Computing kpt #: 306
total cpu time spent up to now is 92.8 secs
Computing kpt #: 307
total cpu time spent up to now is 93.1 secs
ethr = 2.78E-08, avg # of iterations = 21.2
total cpu time spent up to now is 93.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev):
-15.3421 -15.3421 -8.0256 -8.0256 -7.0068 -7.0068 -7.0068 -7.0068
-1.8672 -1.8672 0.0178 0.0178 0.0178 0.0178 5.9736 5.9736
6.2038 6.2038 6.2038 6.2038 8.0915 8.0915 8.0915 8.0915
8.1078 8.1078 8.2666 8.2666 8.2666 8.2666 8.3614 8.3614
8.9125 8.9125 9.0783 9.0783 9.0783 9.0783 9.3672 9.3672
9.3672 9.3672 14.5674 14.5674
k = 0.0000 0.0125-0.0000 ( 2313 PWs) bands (ev):
-15.3419 -15.3419 -8.0256 -8.0256 -7.0073 -7.0073 -7.0068 -7.0068
-1.8668 -1.8668 0.0182 0.0182 0.0185 0.0185 5.9724 5.9724
6.2013 6.2013 6.2034 6.2034 8.0777 8.0777 8.0854 8.0854
8.1010 8.1010 8.2709 8.2709 8.2790 8.2790 8.3674 8.3674
8.9084 8.9084 9.0688 9.0688 9.0791 9.0791 9.3672 9.3672
9.3827 9.3827 14.5704 14.5706
k = 0.0000 0.0250-0.0000 ( 2313 PWs) bands (ev):
-15.3413 -15.3413 -8.0258 -8.0258 -7.0086 -7.0086 -7.0066 -7.0066
-1.8656 -1.8656 0.0193 0.0193 0.0204 0.0204 5.9690 5.9690
6.1940 6.1940 6.2022 6.2022 8.0439 8.0439 8.0597 8.0597
8.0928 8.0928 8.2791 8.2791 8.3080 8.3080 8.3847 8.3847
8.8941 8.8941 9.0479 9.0479 9.0811 9.0811 9.3673 9.3673
9.4229 9.4229 14.5793 14.5794
k = 0.0000 0.0375-0.0000 ( 2313 PWs) bands (ev):
-15.3403 -15.3403 -8.0261 -8.0261 -7.0108 -7.0108 -7.0064 -7.0064
-1.8635 -1.8635 0.0212 0.0212 0.0236 0.0236 5.9629 5.9629
6.1824 6.1824 6.2002 6.2002 8.0006 8.0006 8.0209 8.0209
8.0848 8.0848 8.2858 8.2858 8.3432 8.3432 8.4106 8.4106
8.8663 8.8663 9.0296 9.0296 9.0848 9.0848 9.3674 9.3674
9.4777 9.4777 14.5940 14.5940
k = 0.0000 0.0500-0.0000 ( 2313 PWs) bands (ev):
-15.3389 -15.3389 -8.0265 -8.0265 -7.0138 -7.0138 -7.0060 -7.0060
-1.8607 -1.8607 0.0237 0.0237 0.0280 0.0280 5.9538 5.9538
6.1671 6.1671 6.1974 6.1974 7.9529 7.9529 7.9764 7.9764
8.0748 8.0748 8.2902 8.2902 8.3791 8.3791 8.4408 8.4408
8.8249 8.8249 9.0207 9.0207 9.0904 9.0904 9.3676 9.3676
9.5405 9.5405 14.6146 14.6146
k = 0.0000 0.0625-0.0000 ( 2317 PWs) bands (ev):
-15.3372 -15.3372 -8.0271 -8.0271 -7.0176 -7.0176 -7.0055 -7.0055
-1.8571 -1.8571 0.0270 0.0270 0.0336 0.0336 5.9409 5.9409
6.1490 6.1490 6.1937 6.1937 7.9030 7.9030 7.9289 7.9289
8.0622 8.0622 8.2931 8.2931 8.4131 8.4131 8.4718 8.4718
8.7739 8.7739 9.0208 9.0208 9.0984 9.0984 9.3678 9.3678
9.6077 9.6077 14.6407 14.6407
k = 0.0000 0.0750-0.0000 ( 2305 PWs) bands (ev):
-15.3351 -15.3351 -8.0279 -8.0279 -7.0221 -7.0221 -7.0049 -7.0049
-1.8528 -1.8528 0.0310 0.0310 0.0404 0.0404 5.9233 5.9233
6.1295 6.1295 6.1892 6.1892 7.8521 7.8521 7.8800 7.8800
8.0473 8.0473 8.2952 8.2952 8.4438 8.4438 8.5011 8.5011
8.7176 8.7176 9.0278 9.0278 9.1091 9.1091 9.3680 9.3680
9.6780 9.6780 14.6724 14.6724
k = 0.0000 0.0875-0.0000 ( 2309 PWs) bands (ev):
-15.3326 -15.3326 -8.0289 -8.0289 -7.0272 -7.0272 -7.0043 -7.0043
-1.8477 -1.8477 0.0357 0.0357 0.0484 0.0484 5.9003 5.9003
6.1099 6.1099 6.1839 6.1839 7.8006 7.8006 7.8304 7.8304
8.0300 8.0300 8.2968 8.2968 8.4699 8.4699 8.5272 8.5272
8.6585 8.6585 9.0406 9.0406 9.1230 9.1230 9.3683 9.3683
9.7497 9.7497 14.7093 14.7093
k = 0.0000 0.1000-0.0000 ( 2309 PWs) bands (ev):
-15.3298 -15.3298 -8.0301 -8.0301 -7.0329 -7.0329 -7.0035 -7.0035
-1.8420 -1.8420 0.0410 0.0410 0.0575 0.0575 5.8711 5.8711
6.0912 6.0912 6.1777 6.1777 7.7490 7.7490 7.7807 7.7807
8.0105 8.0105 8.2983 8.2983 8.4906 8.4906 8.5491 8.5491
8.5984 8.5984 9.0585 9.0585 9.1404 9.1404 9.3688 9.3688
9.8225 9.8225 14.7512 14.7512
k = 0.0000 0.1125-0.0000 ( 2301 PWs) bands (ev):
-15.3267 -15.3267 -8.0316 -8.0316 -7.0391 -7.0391 -7.0027 -7.0027
-1.8357 -1.8357 0.0470 0.0470 0.0676 0.0676 5.8356 5.8356
6.0741 6.0741 6.1705 6.1705 7.6978 7.6978 7.7313 7.7313
7.9890 7.9890 8.2997 8.2997 8.5020 8.5020 8.5417 8.5417
8.5665 8.5665 9.0810 9.0810 9.1615 9.1615 9.3693 9.3693
9.8957 9.8957 14.7979 14.7979
k = 0.0000 0.1250-0.0000 ( 2317 PWs) bands (ev):
-15.3233 -15.3233 -8.0335 -8.0335 -7.0456 -7.0456 -7.0018 -7.0018
-1.8287 -1.8287 0.0535 0.0535 0.0787 0.0787 5.7942 5.7942
6.0588 6.0588 6.1625 6.1625 7.6469 7.6469 7.6825 7.6825
7.9657 7.9657 8.3009 8.3009 8.4675 8.4675 8.5254 8.5254
8.5788 8.5788 9.1079 9.1079 9.1862 9.1862 9.3699 9.3699
9.9688 9.9688 14.8490 14.8490
k = 0.0000 0.1375-0.0000 ( 2301 PWs) bands (ev):
-15.3195 -15.3195 -8.0356 -8.0356 -7.0524 -7.0524 -7.0007 -7.0007
-1.8213 -1.8213 0.0607 0.0607 0.0907 0.0907 5.7476 5.7476
6.0449 6.0449 6.1535 6.1535 7.5969 7.5969 7.6345 7.6345
7.9408 7.9408 8.3022 8.3022 8.4077 8.4077 8.5298 8.5298
8.5866 8.5866 9.1384 9.1384 9.2142 9.2142 9.3710 9.3710
10.0418 10.0418 14.9044 14.9044
k = 0.0000 0.1500-0.0000 ( 2305 PWs) bands (ev):
-15.3156 -15.3156 -8.0382 -8.0382 -7.0594 -7.0594 -6.9997 -6.9997
-1.8133 -1.8133 0.0683 0.0683 0.1035 0.1035 5.6967 5.6967
6.0321 6.0321 6.1435 6.1435 7.5477 7.5477 7.5876 7.5876
7.9144 7.9144 8.3035 8.3035 8.3461 8.3461 8.5315 8.5315
8.5898 8.5898 9.1720 9.1720 9.2447 9.2447 9.3724 9.3724
10.1141 10.1141 14.9636 14.9636
k = 0.0000 0.1625-0.0000 ( 2305 PWs) bands (ev):
-15.3113 -15.3113 -8.0411 -8.0411 -7.0665 -7.0665 -6.9985 -6.9985
-1.8049 -1.8049 0.0765 0.0765 0.1171 0.1171 5.6426 5.6426
6.0200 6.0200 6.1325 6.1325 7.4995 7.4995 7.5419 7.5419
7.8869 7.8869 8.2844 8.2844 8.3048 8.3048 8.5301 8.5301
8.5891 8.5891 9.2081 9.2081 9.2769 9.2769 9.3748 9.3748
10.1856 10.1856 15.0262 15.0262
k = 0.0000 0.1750-0.0000 ( 2297 PWs) bands (ev):
-15.3069 -15.3069 -8.0445 -8.0445 -7.0735 -7.0735 -6.9973 -6.9973
-1.7962 -1.7962 0.0851 0.0851 0.1314 0.1314 5.5858 5.5858
6.0083 6.0083 6.1206 6.1206 7.4526 7.4526 7.4978 7.4978
7.8584 7.8584 8.2230 8.2230 8.3061 8.3061 8.5257 8.5257
8.5851 8.5851 9.2459 9.2459 9.3086 9.3086 9.3796 9.3796
10.2559 10.2559 15.0921 15.0921
k = 0.0000 0.1875-0.0000 ( 2297 PWs) bands (ev):
-15.3022 -15.3022 -8.0484 -8.0484 -7.0804 -7.0804 -6.9961 -6.9961
-1.7871 -1.7871 0.0941 0.0941 0.1463 0.1463 5.5273 5.5273
5.9967 5.9967 6.1077 6.1077 7.4071 7.4071 7.4552 7.4552
7.8291 7.8291 8.1621 8.1621 8.3075 8.3075 8.5188 8.5188
8.5781 8.5781 9.2850 9.2850 9.3354 9.3354 9.3908 9.3908
10.3249 10.3249 15.1606 15.1606
k = 0.0000 0.2000-0.0000 ( 2296 PWs) bands (ev):
-15.2974 -15.2974 -8.0528 -8.0528 -7.0871 -7.0871 -6.9948 -6.9948
-1.7778 -1.7778 0.1034 0.1034 0.1617 0.1617 5.4675 5.4675
5.9851 5.9851 6.0938 6.0938 7.3630 7.3630 7.4144 7.4144
7.7993 7.7993 8.1017 8.1017 8.3089 8.3089 8.5099 8.5099
8.5689 8.5689 9.3247 9.3247 9.3510 9.3510 9.4140 9.4140
10.3923 10.3923 15.2316 15.2316
k = 0.0000 0.2125-0.0000 ( 2288 PWs) bands (ev):
-15.2924 -15.2924 -8.0576 -8.0576 -7.0934 -7.0934 -6.9935 -6.9935
-1.7683 -1.7683 0.1131 0.1131 0.1775 0.1775 5.4070 5.4070
5.9734 5.9734 6.0790 6.0790 7.3205 7.3205 7.3754 7.3754
7.7690 7.7690 8.0421 8.0421 8.3103 8.3103 8.4994 8.4994
8.5577 8.5577 9.3577 9.3577 9.3647 9.3647 9.4466 9.4466
10.4579 10.4579 15.3045 15.3045
k = 0.0000 0.2250-0.0000 ( 2288 PWs) bands (ev):
-15.2874 -15.2874 -8.0629 -8.0629 -7.0994 -7.0994 -6.9922 -6.9922
-1.7587 -1.7587 0.1230 0.1230 0.1936 0.1936 5.3465 5.3465
5.9614 5.9614 6.0634 6.0634 7.2797 7.2797 7.3383 7.3383
7.7387 7.7387 7.9835 7.9835 8.3118 8.3118 8.4877 8.4877
8.5451 8.5451 9.3608 9.3608 9.4047 9.4047 9.4829 9.4829
10.5216 10.5216 15.3791 15.3791
k = 0.0000 0.2375-0.0000 ( 2288 PWs) bands (ev):
-15.2822 -15.2822 -8.0687 -8.0687 -7.1050 -7.1050 -6.9908 -6.9908
-1.7490 -1.7490 0.1331 0.1331 0.2099 0.2099 5.2862 5.2862
5.9492 5.9492 6.0469 6.0469 7.2406 7.2406 7.3033 7.3033
7.7083 7.7083 7.9259 7.9259 8.3132 8.3132 8.4751 8.4751
8.5314 8.5314 9.3626 9.3626 9.4442 9.4442 9.5204 9.5204
10.5832 10.5832 15.4547 15.4547
k = 0.0000 0.2500-0.0000 ( 2284 PWs) bands (ev):
-15.2770 -15.2770 -8.0749 -8.0749 -7.1101 -7.1101 -6.9894 -6.9894
-1.7393 -1.7393 0.1433 0.1433 0.2263 0.2263 5.2266 5.2266
5.9367 5.9367 6.0297 6.0297 7.2035 7.2035 7.2702 7.2702
7.6782 7.6782 7.8695 7.8695 8.3146 8.3146 8.4619 8.4619
8.5168 8.5168 9.3637 9.3637 9.4832 9.4832 9.5579 9.5579
10.6426 10.6426 15.5311 15.5311
k = 0.0000 0.2625-0.0000 ( 2304 PWs) bands (ev):
-15.2718 -15.2718 -8.0815 -8.0815 -7.1147 -7.1147 -6.9881 -6.9881
-1.7297 -1.7297 0.1536 0.1536 0.2428 0.2428 5.1681 5.1681
5.9240 5.9240 6.0119 6.0119 7.1681 7.1681 7.2392 7.2392
7.6484 7.6484 7.8145 7.8145 8.3160 8.3160 8.4482 8.4482
8.5017 8.5017 9.3644 9.3644 9.5212 9.5212 9.5949 9.5949
10.6996 10.6996 15.6079 15.6079
k = 0.0000 0.2750-0.0000 ( 2304 PWs) bands (ev):
-15.2667 -15.2667 -8.0885 -8.0885 -7.1187 -7.1187 -6.9867 -6.9867
-1.7201 -1.7201 0.1639 0.1639 0.2592 0.2592 5.1109 5.1109
5.9110 5.9110 5.9936 5.9936 7.1348 7.1348 7.2104 7.2104
7.6193 7.6193 7.7611 7.7611 8.3174 8.3174 8.4344 8.4344
8.4863 8.4863 9.3650 9.3650 9.5581 9.5581 9.6313 9.6313
10.7542 10.7542 15.6844 15.6844
k = 0.0000 0.2875-0.0000 ( 2304 PWs) bands (ev):
-15.2615 -15.2615 -8.0958 -8.0958 -7.1223 -7.1223 -6.9854 -6.9854
-1.7108 -1.7108 0.1742 0.1742 0.2753 0.2753 5.0555 5.0555
5.8979 5.8979 5.9749 5.9749 7.1035 7.1035 7.1836 7.1836
7.5908 7.5908 7.7093 7.7093 8.3188 8.3188 8.4205 8.4205
8.4708 8.4708 9.3654 9.3654 9.5939 9.5939 9.6665 9.6665
10.8062 10.8062 15.7604 15.7604
k = 0.0000 0.3000-0.0000 ( 2304 PWs) bands (ev):
-15.2565 -15.2565 -8.1033 -8.1033 -7.1253 -7.1253 -6.9841 -6.9841
-1.7016 -1.7016 0.1843 0.1843 0.2912 0.2912 5.0020 5.0020
5.8846 5.8846 5.9560 5.9560 7.0743 7.0743 7.1589 7.1589
7.5632 7.5632 7.6595 7.6595 8.3202 8.3202 8.4067 8.4067
8.4553 8.4553 9.3658 9.3658 9.6282 9.6282 9.7006 9.7006
10.8555 10.8555 15.8354 15.8354
k = 0.0000 0.3125-0.0000 ( 2312 PWs) bands (ev):
-15.2515 -15.2515 -8.1109 -8.1109 -7.1277 -7.1277 -6.9828 -6.9828
-1.6927 -1.6927 0.1943 0.1943 0.3067 0.3067 4.9507 4.9507
5.8714 5.8714 5.9370 5.9370 7.0471 7.0471 7.1361 7.1361
7.5365 7.5365 7.6116 7.6116 8.3215 8.3215 8.3932 8.3932
8.4402 8.4402 9.3661 9.3661 9.6610 9.6610 9.7332 9.7332
10.9021 10.9021 15.9089 15.9089
k = 0.0000 0.3250-0.0000 ( 2316 PWs) bands (ev):
-15.2467 -15.2467 -8.1186 -8.1186 -7.1298 -7.1298 -6.9815 -6.9815
-1.6841 -1.6841 0.2039 0.2039 0.3216 0.3216 4.9018 4.9018
5.8582 5.8582 5.9182 5.9182 7.0219 7.0219 7.1154 7.1154
7.5111 7.5111 7.5660 7.5660 8.3227 8.3227 8.3801 8.3801
8.4254 8.4254 9.3664 9.3664 9.6923 9.6923 9.7642 9.7642
10.9458 10.9458 15.9805 15.9805
k = 0.0000 0.3375-0.0000 ( 2316 PWs) bands (ev):
-15.2421 -15.2421 -8.1263 -8.1263 -7.1313 -7.1313 -6.9803 -6.9803
-1.6759 -1.6759 0.2133 0.2133 0.3360 0.3360 4.8555 4.8555
5.8453 5.8453 5.8997 5.8997 6.9987 6.9987 7.0965 7.0965
7.4868 7.4868 7.5227 7.5227 8.3239 8.3239 8.3675 8.3675
8.4111 8.4111 9.3667 9.3667 9.7218 9.7218 9.7937 9.7937
10.9868 10.9868 16.0496 16.0496
k = 0.0000 0.3500-0.0000 ( 2316 PWs) bands (ev):
-15.2377 -15.2377 -8.1339 -8.1339 -7.1325 -7.1325 -6.9792 -6.9792
-1.6681 -1.6681 0.2223 0.2223 0.3497 0.3497 4.8120 4.8120
5.8327 5.8327 5.8817 5.8817 6.9776 6.9776 7.0794 7.0794
7.4640 7.4640 7.4819 7.4819 8.3251 8.3251 8.3554 8.3554
8.3975 8.3975 9.3669 9.3669 9.7495 9.7495 9.8213 9.8213
11.0248 11.0248 16.1160 16.1160
k = 0.0000 0.3625-0.0000 ( 2308 PWs) bands (ev):
-15.2335 -15.2335 -8.1413 -8.1413 -7.1333 -7.1333 -6.9781 -6.9781
-1.6608 -1.6608 0.2308 0.2308 0.3627 0.3627 4.7716 4.7716
5.8205 5.8205 5.8643 5.8643 6.9584 6.9584 7.0641 7.0641
7.4426 7.4426 7.4437 7.4437 8.3261 8.3261 8.3441 8.3441
8.3847 8.3847 9.3671 9.3671 9.7752 9.7752 9.8471 9.8471
11.0601 11.0601 16.1791 16.1791
k = 0.0000 0.3750-0.0000 ( 2308 PWs) bands (ev):
-15.2296 -15.2296 -8.1484 -8.1484 -7.1339 -7.1339 -6.9771 -6.9771
-1.6539 -1.6539 0.2388 0.2388 0.3748 0.3748 4.7342 4.7342
5.8088 5.8088 5.8478 5.8478 6.9411 6.9411 7.0504 7.0504
7.4084 7.4084 7.4227 7.4227 8.3271 8.3271 8.3335 8.3335
8.3727 8.3727 9.3672 9.3672 9.7990 9.7990 9.8709 9.8709
11.0922 11.0922 16.2384 16.2384
k = 0.0000 0.3875-0.0000 ( 2312 PWs) bands (ev):
-15.2259 -15.2259 -8.1551 -8.1551 -7.1341 -7.1341 -6.9761 -6.9761
-1.6476 -1.6476 0.2463 0.2463 0.3860 0.3860 4.7000 4.7000
5.7978 5.7978 5.8323 5.8323 6.9256 6.9256 7.0382 7.0382
7.3759 7.3759 7.4045 7.4045 8.3237 8.3237 8.3279 8.3279
8.3617 8.3617 9.3674 9.3674 9.8207 9.8207 9.8926 9.8926
11.1213 11.1213 16.2935 16.2935
k = 0.0000 0.4000-0.0000 ( 2312 PWs) bands (ev):
-15.2226 -15.2226 -8.1614 -8.1614 -7.1342 -7.1342 -6.9753 -6.9753
-1.6419 -1.6419 0.2531 0.2531 0.3962 0.3962 4.6691 4.6691
5.7877 5.7877 5.8179 5.8179 6.9120 6.9120 7.0276 7.0276
7.3465 7.3465 7.3880 7.3880 8.3148 8.3148 8.3285 8.3285
8.3518 8.3518 9.3675 9.3675 9.8403 9.8403 9.9123 9.9123
11.1474 11.1474 16.3441 16.3441
k = 0.0000 0.4125-0.0000 ( 2304 PWs) bands (ev):
-15.2196 -15.2196 -8.1671 -8.1671 -7.1342 -7.1342 -6.9745 -6.9745
-1.6368 -1.6368 0.2593 0.2593 0.4054 0.4054 4.6417 4.6417
5.7784 5.7784 5.8049 5.8049 6.9001 6.9001 7.0184 7.0184
7.3202 7.3202 7.3733 7.3733 8.3069 8.3069 8.3287 8.3287
8.3432 8.3432 9.3677 9.3677 9.8578 9.8578 9.9298 9.9298
11.1705 11.1705 16.3898 16.3898
k = 0.0000 0.4250-0.0000 ( 2304 PWs) bands (ev):
-15.2170 -15.2170 -8.1722 -8.1722 -7.1340 -7.1340 -6.9738 -6.9738
-1.6322 -1.6322 0.2647 0.2647 0.4135 0.4135 4.6178 4.6178
5.7701 5.7701 5.7933 5.7933 6.8900 6.8900 7.0106 7.0106
7.2973 7.2973 7.3605 7.3605 8.2999 8.2999 8.3278 8.3278
8.3369 8.3369 9.3678 9.3678 9.8730 9.8730 9.9450 9.9450
11.1906 11.1906 16.4301 16.4301
k = 0.0000 0.4375-0.0000 ( 2292 PWs) bands (ev):
-15.2147 -15.2147 -8.1766 -8.1766 -7.1338 -7.1338 -6.9733 -6.9733
-1.6284 -1.6284 0.2694 0.2694 0.4204 0.4204 4.5975 4.5975
5.7630 5.7630 5.7833 5.7833 6.8814 6.8814 7.0040 7.0040
7.2776 7.2776 7.3495 7.3495 8.2939 8.2939 8.3244 8.3244
8.3342 8.3342 9.3680 9.3680 9.8859 9.8859 9.9580 9.9580
11.2076 11.2076 16.4649 16.4649
k = 0.0000 0.4500-0.0000 ( 2300 PWs) bands (ev):
-15.2129 -15.2129 -8.1803 -8.1803 -7.1336 -7.1336 -6.9728 -6.9728
-1.6252 -1.6252 0.2733 0.2733 0.4261 0.4261 4.5808 4.5808
5.7570 5.7570 5.7750 5.7750 6.8745 6.8745 6.9987 6.9987
7.2614 7.2614 7.3405 7.3405 8.2890 8.2890 8.3198 8.3198
8.3336 8.3336 9.3681 9.3681 9.8965 9.8965 9.9687 9.9687
11.2213 11.2213 16.4937 16.4937
k = 0.0000 0.4625-0.0000 ( 2292 PWs) bands (ev):
-15.2114 -15.2114 -8.1833 -8.1833 -7.1334 -7.1334 -6.9724 -6.9724
-1.6227 -1.6227 0.2763 0.2763 0.4305 0.4305 4.5677 4.5677
5.7522 5.7522 5.7684 5.7684 6.8692 6.8692 6.9946 6.9946
7.2488 7.2488 7.3334 7.3334 8.2851 8.2851 8.3157 8.3157
8.3337 8.3337 9.3681 9.3681 9.9048 9.9048 9.9770 9.9770
11.2322 11.2322 16.5164 16.5164
k = 0.0000 0.4750-0.0000 ( 2292 PWs) bands (ev):
-15.2104 -15.2104 -8.1854 -8.1854 -7.1332 -7.1332 -6.9721 -6.9721
-1.6209 -1.6209 0.2785 0.2785 0.4338 0.4338 4.5584 4.5584
5.7488 5.7488 5.7637 5.7637 6.8654 6.8654 6.9918 6.9918
7.2397 7.2397 7.3284 7.3284 8.2823 8.2823 8.3127 8.3127
8.3338 8.3338 9.3682 9.3682 9.9108 9.9108 9.9830 9.9830
11.2399 11.2399 16.5327 16.5327
k = 0.0000 0.4875-0.0000 ( 2272 PWs) bands (ev):
-15.2097 -15.2097 -8.1867 -8.1867 -7.1331 -7.1331 -6.9720 -6.9720
-1.6198 -1.6198 0.2798 0.2798 0.4357 0.4357 4.5528 4.5528
5.7468 5.7468 5.7608 5.7608 6.8633 6.8633 6.9902 6.9902
7.2342 7.2342 7.3253 7.3253 8.2807 8.2807 8.3109 8.3109
8.3339 8.3339 9.3683 9.3683 9.9145 9.9145 9.9867 9.9867
11.2446 11.2446 16.5427 16.5427
k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev):
-15.2095 -15.2095 -8.1871 -8.1871 -7.1331 -7.1331 -6.9719 -6.9719
-1.6195 -1.6195 0.2803 0.2803 0.4364 0.4364 4.5510 4.5510
5.7461 5.7461 5.7599 5.7599 6.8625 6.8625 6.9896 6.9896
7.2324 7.2324 7.3243 7.3243 8.2801 8.2801 8.3103 8.3103
8.3340 8.3340 9.3683 9.3683 9.9157 9.9157 9.9879 9.9879
11.2461 11.2461 16.5460 16.5460
k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev):
-15.2095 -15.2095 -8.1871 -8.1871 -7.1331 -7.1331 -6.9719 -6.9719
-1.6195 -1.6195 0.2803 0.2803 0.4364 0.4364 4.5510 4.5510
5.7461 5.7461 5.7599 5.7599 6.8625 6.8625 6.9896 6.9896
7.2324 7.2324 7.3243 7.3243 8.2801 8.2801 8.3103 8.3103
8.3340 8.3340 9.3683 9.3683 9.9157 9.9157 9.9879 9.9879
11.2461 11.2461 16.5460 16.5460
k = 0.0125 0.5000-0.0000 ( 2272 PWs) bands (ev):
-15.2094 -15.2094 -8.1865 -8.1865 -7.1334 -7.1334 -6.9721 -6.9721
-1.6197 -1.6197 0.2802 0.2802 0.4357 0.4357 4.5504 4.5504
5.7457 5.7457 5.7596 5.7596 6.8537 6.8537 6.9780 6.9780
7.2477 7.2477 7.3302 7.3302 8.2523 8.2523 8.2916 8.2916
8.3755 8.3755 9.3741 9.3741 9.9153 9.9153 9.9875 9.9875
11.2487 11.2487 16.5475 16.5475
k = 0.0250 0.5000-0.0000 ( 2294 PWs) bands (ev):
-15.2089 -15.2089 -8.1846 -8.1846 -7.1346 -7.1346 -6.9727 -6.9727
-1.6202 -1.6202 0.2799 0.2799 0.4337 0.4337 4.5488 4.5488
5.7441 5.7441 5.7591 5.7591 6.8252 6.8252 6.9554 6.9554
7.2782 7.2782 7.3530 7.3530 8.1999 8.1999 8.2754 8.2754
8.4296 8.4296 9.3908 9.3908 9.9140 9.9140 9.9861 9.9861
11.2563 11.2563 16.5521 16.5521
k = 0.0375 0.5000-0.0000 ( 2306 PWs) bands (ev):
-15.2082 -15.2082 -8.1814 -8.1814 -7.1365 -7.1365 -6.9737 -6.9737
-1.6211 -1.6211 0.2794 0.2794 0.4304 0.4304 4.5460 4.5460
5.7402 5.7402 5.7593 5.7593 6.7776 6.7776 6.9360 6.9360
7.3024 7.3024 7.3999 7.3999 8.1448 8.1448 8.2529 8.2529
8.4847 8.4847 9.4175 9.4175 9.9120 9.9120 9.9839 9.9839
11.2691 11.2691 16.5597 16.5597
k = 0.0500 0.5000-0.0000 ( 2304 PWs) bands (ev):
-15.2072 -15.2072 -8.1770 -8.1770 -7.1392 -7.1392 -6.9751 -6.9751
-1.6224 -1.6224 0.2787 0.2787 0.4258 0.4258 4.5423 4.5423
5.7335 5.7335 5.7609 5.7609 6.7172 6.7172 6.9208 6.9208
7.3206 7.3206 7.4627 7.4627 8.0892 8.0892 8.2249 8.2249
8.5399 8.5399 9.4519 9.4519 9.9092 9.9092 9.9810 9.9810
11.2871 11.2871 16.5702 16.5702
k = 0.0625 0.5000-0.0000 ( 2304 PWs) bands (ev):
-15.2059 -15.2059 -8.1713 -8.1713 -7.1426 -7.1426 -6.9769 -6.9769
-1.6241 -1.6241 0.2777 0.2777 0.4201 0.4201 4.5376 4.5376
5.7238 5.7238 5.7636 5.7636 6.6502 6.6502 6.9072 6.9072
7.3385 7.3385 7.5324 7.5324 8.0336 8.0336 8.1929 8.1929
8.5948 8.5948 9.4921 9.4921 9.9058 9.9058 9.9774 9.9774
11.3104 11.3104 16.5837 16.5837
k = 0.0750 0.5000-0.0000 ( 2302 PWs) bands (ev):
-15.2043 -15.2043 -8.1644 -8.1644 -7.1467 -7.1467 -6.9791 -6.9791
-1.6260 -1.6260 0.2765 0.2765 0.4134 0.4134 4.5319 4.5319
5.7112 5.7112 5.7673 5.7673 6.5801 6.5801 6.8933 6.8933
7.3582 7.3582 7.6051 7.6051 7.9781 7.9781 8.1591 8.1591
8.6495 8.6495 9.5359 9.5359 9.9016 9.9016 9.9731 9.9731
11.3390 11.3390 16.6000 16.6000
k = 0.0875 0.5000-0.0000 ( 2306 PWs) bands (ev):
-15.2025 -15.2025 -8.1563 -8.1563 -7.1515 -7.1515 -6.9818 -6.9818
-1.6284 -1.6284 0.2749 0.2749 0.4058 0.4058 4.5252 4.5252
5.6956 5.6956 5.7720 5.7720 6.5086 6.5086 6.8785 6.8785
7.3803 7.3803 7.6791 7.6791 7.9229 7.9229 8.1252 8.1252
8.7037 8.7037 9.5817 9.5817 9.8968 9.8968 9.9681 9.9681
11.3728 11.3728 16.6190 16.6190
k = 0.1000 0.5000-0.0000 ( 2306 PWs) bands (ev):
-15.2004 -15.2004 -8.1469 -8.1469 -7.1569 -7.1569 -6.9849 -6.9849
-1.6310 -1.6310 0.2729 0.2729 0.3975 0.3975 4.5176 4.5176
5.6770 5.6770 5.7774 5.7774 6.4366 6.4366 6.8624 6.8624
7.4048 7.4048 7.7536 7.7536 7.8679 7.8679 8.0926 8.0926
8.7574 8.7574 9.6279 9.6279 9.8914 9.8914 9.9627 9.9627
11.4118 11.4118 16.6406 16.6406
k = 0.1125 0.5000-0.0000 ( 2310 PWs) bands (ev):
-15.1981 -15.1981 -8.1364 -8.1364 -7.1630 -7.1630 -6.9884 -6.9884
-1.6340 -1.6340 0.2704 0.2704 0.3888 0.3888 4.5091 4.5091
5.6553 5.6553 5.7836 5.7836 6.3647 6.3647 6.8447 6.8447
7.4318 7.4318 7.8119 7.8119 7.8294 7.8294 8.0624 8.0624
8.8106 8.8106 9.6733 9.6733 9.8856 9.8856 9.9570 9.9570
11.4559 11.4559 16.6647 16.6647
k = 0.1250 0.5000-0.0000 ( 2314 PWs) bands (ev):
-15.1955 -15.1955 -8.1247 -8.1247 -7.1697 -7.1697 -6.9925 -6.9925
-1.6372 -1.6372 0.2671 0.2671 0.3798 0.3798 4.4998 4.4998
5.6304 5.6304 5.7906 5.7906 6.2933 6.2933 6.8258 6.8258
7.4611 7.4611 7.7586 7.7586 7.9024 7.9024 8.0357 8.0357
8.8631 8.8631 9.7168 9.7168 9.8793 9.8793 9.9510 9.9510
11.5050 11.5050 16.6911 16.6911
k = 0.1375 0.5000-0.0000 ( 2302 PWs) bands (ev):
-15.1928 -15.1928 -8.1119 -8.1119 -7.1770 -7.1770 -6.9971 -6.9971
-1.6407 -1.6407 0.2630 0.2630 0.3711 0.3711 4.4896 4.4896
5.6025 5.6025 5.7984 5.7984 6.2228 6.2228 6.8054 6.8054
7.4926 7.4926 7.7048 7.7048 7.9755 7.9755 8.0131 8.0131
8.9148 8.9148 9.7577 9.7577 9.8728 9.8728 9.9452 9.9452
11.5588 11.5588 16.7197 16.7197
k = 0.1500 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1898 -15.1898 -8.0980 -8.0980 -7.1847 -7.1847 -7.0022 -7.0022
-1.6445 -1.6445 0.2577 0.2577 0.3628 0.3628 4.4786 4.4786
5.5717 5.5717 5.8069 5.8069 6.1531 6.1531 6.7838 6.7838
7.5260 7.5260 7.6515 7.6515 7.9945 7.9945 8.0484 8.0484
8.9657 8.9657 9.7946 9.7946 9.8664 9.8664 9.9400 9.9400
11.6168 11.6168 16.7505 16.7505
k = 0.1625 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1867 -15.1867 -8.0830 -8.0830 -7.1930 -7.1930 -7.0079 -7.0079
-1.6485 -1.6485 0.2511 0.2511 0.3554 0.3554 4.4668 4.4668
5.5382 5.5382 5.8162 5.8162 6.0847 6.0847 6.7610 6.7610
7.5610 7.5610 7.5987 7.5987 7.9811 7.9811 8.1195 8.1195
9.0158 9.0158 9.8252 9.8252 9.8614 9.8614 9.9363 9.9363
11.6786 11.6786 16.7832 16.7832
k = 0.1750 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1834 -15.1834 -8.0670 -8.0670 -7.2016 -7.2016 -7.0141 -7.0141
-1.6528 -1.6528 0.2430 0.2430 0.3492 0.3492 4.4541 4.4541
5.5023 5.5023 5.8262 5.8262 6.0176 6.0176 6.7371 6.7371
7.5459 7.5459 7.5980 7.5980 7.9724 7.9724 8.1894 8.1894
9.0648 9.0648 9.8403 9.8403 9.8652 9.8652 9.9362 9.9362
11.7438 11.7438 16.8177 16.8177
k = 0.1875 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1799 -15.1799 -8.0499 -8.0499 -7.2106 -7.2106 -7.0210 -7.0210
-1.6572 -1.6572 0.2333 0.2333 0.3442 0.3442 4.4406 4.4406
5.4644 5.4644 5.8368 5.8368 5.9519 5.9519 6.7123 6.7123
7.4943 7.4943 7.6356 7.6356 7.9685 7.9685 8.2577 8.2577
9.1128 9.1128 9.8377 9.8377 9.8765 9.8765 9.9432 9.9432
11.8119 11.8119 16.8539 16.8539
k = 0.2000 0.5000-0.0000 ( 2294 PWs) bands (ev):
-15.1764 -15.1764 -8.0319 -8.0319 -7.2199 -7.2199 -7.0285 -7.0285
-1.6617 -1.6617 0.2223 0.2223 0.3406 0.3406 4.4261 4.4261
5.4249 5.4249 5.8480 5.8480 5.8882 5.8882 6.6867 6.6867
7.4432 7.4432 7.6741 7.6741 7.9692 7.9692 8.3243 8.3243
9.1596 9.1596 9.8313 9.8313 9.8808 9.8808 9.9582 9.9582
11.8822 11.8822 16.8916 16.8916
k = 0.2125 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1727 -15.1727 -8.0130 -8.0130 -7.2295 -7.2295 -7.0366 -7.0366
-1.6664 -1.6664 0.2101 0.2101 0.3382 0.3382 4.4108 4.4108
5.3843 5.3843 5.8246 5.8246 5.8614 5.8614 6.6605 6.6605
7.3927 7.3927 7.7133 7.7133 7.9742 7.9742 8.3890 8.3890
9.2052 9.2052 9.8243 9.8243 9.8792 9.8792 9.9772 9.9772
11.9541 11.9541 16.9306 16.9306
k = 0.2250 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1690 -15.1690 -7.9931 -7.9931 -7.2393 -7.2393 -7.0454 -7.0454
-1.6712 -1.6712 0.1970 0.1970 0.3368 0.3368 4.3946 4.3946
5.3431 5.3431 5.7645 5.7645 5.8739 5.8739 6.6338 6.6338
7.3429 7.3429 7.7527 7.7527 7.9833 7.9833 8.4516 8.4516
9.2496 9.2496 9.8173 9.8173 9.8751 9.8751 9.9966 9.9966
12.0272 12.0272 16.9709 16.9709
k = 0.2375 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1652 -15.1652 -7.9725 -7.9725 -7.2492 -7.2492 -7.0549 -7.0549
-1.6761 -1.6761 0.1832 0.1832 0.3363 0.3363 4.3774 4.3774
5.3019 5.3019 5.7059 5.7059 5.8875 5.8875 6.6069 6.6069
7.2939 7.2939 7.7921 7.7921 7.9961 7.9961 8.5118 8.5118
9.2926 9.2926 9.8105 9.8105 9.8699 9.8699 10.0151 10.0151
12.1008 12.1008 17.0121 17.0121
k = 0.2500 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1614 -15.1614 -7.9510 -7.9510 -7.2592 -7.2592 -7.0652 -7.0652
-1.6810 -1.6810 0.1691 0.1691 0.3366 0.3366 4.3592 4.3592
5.2611 5.2611 5.6492 5.6492 5.9019 5.9019 6.5798 6.5798
7.2456 7.2456 7.8310 7.8310 8.0123 8.0123 8.5696 8.5696
9.3340 9.3340 9.8041 9.8041 9.8644 9.8644 10.0320 10.0320
12.1743 12.1743 17.0542 17.0542
k = 0.2625 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1575 -15.1575 -7.9289 -7.9289 -7.2692 -7.2692 -7.0762 -7.0762
-1.6859 -1.6859 0.1547 0.1547 0.3374 0.3374 4.3401 4.3401
5.2213 5.2213 5.5947 5.5947 5.9170 5.9170 6.5527 6.5527
7.1981 7.1981 7.8692 7.8692 8.0316 8.0316 8.6247 8.6247
9.3740 9.3740 9.7983 9.7983 9.8590 9.8590 10.0474 10.0474
12.2473 12.2473 17.0969 17.0969
k = 0.2750 0.5000-0.0000 ( 2304 PWs) bands (ev):
-15.1537 -15.1537 -7.9060 -7.9060 -7.2792 -7.2792 -7.0879 -7.0879
-1.6908 -1.6908 0.1404 0.1404 0.3388 0.3388 4.3201 4.3201
5.1827 5.1827 5.5424 5.5424 5.9328 5.9328 6.5258 6.5258
7.1514 7.1514 7.9063 7.9063 8.0535 8.0535 8.6769 8.6769
9.4123 9.4123 9.7931 9.7931 9.8538 9.8538 10.0612 10.0612
12.3192 12.3192 17.1401 17.1401
k = 0.2875 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1500 -15.1500 -7.8825 -7.8825 -7.2891 -7.2891 -7.1004 -7.1004
-1.6956 -1.6956 0.1262 0.1262 0.3406 0.3406 4.2993 4.2993
5.1459 5.1459 5.4924 5.4924 5.9492 5.9492 6.4993 6.4993
7.1057 7.1057 7.9420 7.9420 8.0778 8.0778 8.7261 8.7261
9.4490 9.4490 9.7887 9.7887 9.8491 9.8491 10.0735 10.0735
12.3896 12.3896 17.1834 17.1834
k = 0.3000 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1463 -15.1463 -7.8584 -7.8584 -7.2988 -7.2988 -7.1136 -7.1136
-1.7004 -1.7004 0.1123 0.1123 0.3427 0.3427 4.2777 4.2777
5.1111 5.1111 5.4448 5.4448 5.9663 5.9663 6.4732 6.4732
7.0608 7.0608 7.9762 7.9762 8.1039 8.1039 8.7721 8.7721
9.4839 9.4839 9.7849 9.7849 9.8450 9.8450 10.0844 10.0844
12.4581 12.4581 17.2266 17.2266
k = 0.3125 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1426 -15.1426 -7.8339 -7.8339 -7.3082 -7.3082 -7.1277 -7.1277
-1.7050 -1.7050 0.0989 0.0989 0.3450 0.3450 4.2555 4.2555
5.0785 5.0785 5.3996 5.3996 5.9841 5.9841 6.4479 6.4479
7.0169 7.0169 8.0087 8.0087 8.1313 8.1313 8.8148 8.8148
9.5169 9.5169 9.7819 9.7819 9.8415 9.8415 10.0941 10.0941
12.5242 12.5242 17.2694 17.2694
k = 0.3250 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1391 -15.1391 -7.8088 -7.8088 -7.3174 -7.3174 -7.1425 -7.1425
-1.7095 -1.7095 0.0859 0.0859 0.3475 0.3475 4.2328 4.2328
5.0483 5.0483 5.3570 5.3570 6.0024 6.0024 6.4233 6.4233
6.9740 6.9740 8.0394 8.0394 8.1596 8.1596 8.8542 8.8542
9.5480 9.5480 9.7795 9.7795 9.8389 9.8389 10.1026 10.1026
12.5876 12.5876 17.3117 17.3117
k = 0.3375 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1357 -15.1357 -7.7834 -7.7834 -7.3262 -7.3262 -7.1581 -7.1581
-1.7138 -1.7138 0.0736 0.0736 0.3501 0.3501 4.2100 4.2100
5.0206 5.0206 5.3170 5.3170 6.0213 6.0213 6.3998 6.3998
6.9321 6.9321 8.0684 8.0684 8.1881 8.1881 8.8900 8.8900
9.5771 9.5771 9.7777 9.7777 9.8372 9.8372 10.1101 10.1101
12.6480 12.6480 17.3530 17.3530
k = 0.3500 0.5000-0.0000 ( 2294 PWs) bands (ev):
-15.1325 -15.1325 -7.7577 -7.7577 -7.3347 -7.3347 -7.1745 -7.1745
-1.7178 -1.7178 0.0620 0.0620 0.3528 0.3528 4.1873 4.1873
4.9955 4.9955 5.2796 5.2796 6.0407 6.0407 6.3774 6.3774
6.8914 6.8914 8.0955 8.0955 8.2164 8.2164 8.9224 8.9224
9.6041 9.6041 9.7763 9.7763 9.8367 9.8367 10.1167 10.1167
12.7051 12.7051 17.3931 17.3931
k = 0.3625 0.5000-0.0000 ( 2294 PWs) bands (ev):
-15.1295 -15.1295 -7.7318 -7.7318 -7.3427 -7.3427 -7.1916 -7.1916
-1.7217 -1.7217 0.0510 0.0510 0.3555 0.3555 4.1650 4.1650
4.9728 4.9728 5.2450 5.2450 6.0606 6.0606 6.3562 6.3562
6.8519 6.8519 8.1209 8.1209 8.2440 8.2440 8.9513 8.9513
9.6290 9.6290 9.7753 9.7753 9.8373 9.8373 10.1224 10.1224
12.7585 12.7585 17.4316 17.4316
k = 0.3750 0.5000-0.0000 ( 2290 PWs) bands (ev):
-15.1266 -15.1266 -7.7057 -7.7057 -7.3502 -7.3502 -7.2095 -7.2095
-1.7253 -1.7253 0.0409 0.0409 0.3582 0.3582 4.1434 4.1434
4.9526 4.9526 5.2132 5.2132 6.0808 6.0808 6.3364 6.3364
6.8137 6.8137 8.1445 8.1445 8.2703 8.2703 8.9768 8.9768
9.6517 9.6517 9.7745 9.7745 9.8391 9.8391 10.1274 10.1274
12.8081 12.8081 17.4683 17.4683
k = 0.3875 0.5000-0.0000 ( 2290 PWs) bands (ev):
-15.1239 -15.1239 -7.6795 -7.6795 -7.3571 -7.3571 -7.2280 -7.2280
-1.7286 -1.7286 0.0317 0.0317 0.3608 0.3608 4.1227 4.1227
4.9348 4.9348 5.1842 5.1842 6.1012 6.1012 6.3181 6.3181
6.7770 6.7770 8.1662 8.1662 8.2951 8.2951 8.9991 8.9991
9.6720 9.6720 9.7738 9.7738 9.8418 9.8418 10.1316 10.1316
12.8536 12.8536 17.5026 17.5026
k = 0.4000 0.5000-0.0000 ( 2298 PWs) bands (ev):
-15.1215 -15.1215 -7.6533 -7.6533 -7.3635 -7.3635 -7.2471 -7.2471
-1.7317 -1.7317 0.0233 0.0233 0.3632 0.3632 4.1033 4.1033
4.9191 4.9191 5.1582 5.1582 6.1217 6.1217 6.3015 6.3015
6.7419 6.7419 8.1860 8.1860 8.3181 8.3181 9.0182 9.0182
9.6900 9.6900 9.7734 9.7734 9.8454 9.8454 10.1353 10.1353
12.8947 12.8947 17.5041 17.5041
k = 0.4125 0.5000-0.0000 ( 2292 PWs) bands (ev):
-15.1193 -15.1193 -7.6273 -7.6273 -7.3693 -7.3693 -7.2668 -7.2668
-1.7344 -1.7344 0.0158 0.0158 0.3654 0.3654 4.0855 4.0855
4.9057 4.9057 5.1351 5.1351 6.1419 6.1419 6.2866 6.2866
6.7087 6.7087 8.2037 8.2037 8.3389 8.3389 9.0344 9.0344
9.7055 9.7055 9.7732 9.7732 9.8496 9.8496 10.1384 10.1384
12.9314 12.9314 17.4729 17.4729
k = 0.4250 0.5000-0.0000 ( 2292 PWs) bands (ev):
-15.1174 -15.1174 -7.6015 -7.6015 -7.3744 -7.3744 -7.2869 -7.2869
-1.7368 -1.7368 0.0093 0.0093 0.3675 0.3675 4.0694 4.0694
4.8944 4.8944 5.1150 5.1150 6.1617 6.1617 6.2735 6.2735
6.6777 6.6777 8.2194 8.2194 8.3573 8.3573 9.0480 9.0480
9.7185 9.7185 9.7735 9.7735 9.8540 9.8540 10.1410 10.1410
12.9636 12.9636 17.4455 17.4455
k = 0.4375 0.5000-0.0000 ( 2284 PWs) bands (ev):
-15.1158 -15.1158 -7.5762 -7.5762 -7.3790 -7.3790 -7.3072 -7.3072
-1.7388 -1.7388 0.0038 0.0038 0.3692 0.3692 4.0555 4.0555
4.8849 4.8849 5.0980 5.0980 6.1805 6.1805 6.2624 6.2624
6.6493 6.6493 8.2328 8.2328 8.3733 8.3733 9.0590 9.0590
9.7287 9.7287 9.7744 9.7744 9.8584 9.8584 10.1431 10.1431
12.9910 12.9910 17.4221 17.4221
k = 0.4500 0.5000-0.0000 ( 2292 PWs) bands (ev):
-15.1144 -15.1144 -7.5516 -7.5516 -7.3831 -7.3831 -7.3273 -7.3273
-1.7405 -1.7405 -0.0008 -0.0008 0.3707 0.3707 4.0438 4.0438
4.8774 4.8774 5.0839 5.0839 6.1976 6.1976 6.2533 6.2533
6.6241 6.6241 8.2438 8.2438 8.3865 8.3865 9.0677 9.0677
9.7363 9.7363 9.7759 9.7759 9.8623 9.8623 10.1448 10.1448
13.0135 13.0135 17.4028 17.4028
k = 0.4625 0.5000-0.0000 ( 2300 PWs) bands (ev):
-15.1134 -15.1134 -7.5284 -7.5284 -7.3871 -7.3871 -7.3464 -7.3464
-1.7418 -1.7418 -0.0044 -0.0044 0.3719 0.3719 4.0345 4.0345
4.8715 4.8715 5.0730 5.0730 6.2122 6.2122 6.2466 6.2466
6.6028 6.6028 8.2525 8.2525 8.3969 8.3969 9.0742 9.0742
9.7413 9.7413 9.7777 9.7777 9.8656 9.8656 10.1461 10.1461
13.0311 13.0311 17.3877 17.3877
k = 0.4750 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1126 -15.1126 -7.5075 -7.5075 -7.3917 -7.3917 -7.3625 -7.3625
-1.7428 -1.7428 -0.0069 -0.0069 0.3728 0.3728 4.0278 4.0278
4.8675 4.8675 5.0652 5.0652 6.2228 6.2228 6.2427 6.2427
6.5866 6.5866 8.2588 8.2588 8.4044 8.4044 9.0788 9.0788
9.7444 9.7444 9.7796 9.7796 9.8682 9.8682 10.1470 10.1470
13.0438 13.0438 17.3769 17.3769
k = 0.4875 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1121 -15.1121 -7.4914 -7.4914 -7.3976 -7.3976 -7.3726 -7.3726
-1.7434 -1.7434 -0.0084 -0.0084 0.3733 0.3733 4.0237 4.0237
4.8650 4.8650 5.0605 5.0605 6.2278 6.2278 6.2422 6.2422
6.5762 6.5762 8.2626 8.2626 8.4089 8.4089 9.0815 9.0815
9.7460 9.7460 9.7810 9.7810 9.8698 9.8698 10.1475 10.1475
13.0514 13.0514 17.3704 17.3704
k = 0.5000 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1120 -15.1120 -7.4849 -7.4849 -7.4010 -7.4010 -7.3756 -7.3756
-1.7436 -1.7436 -0.0090 -0.0090 0.3735 0.3735 4.0223 4.0223
4.8642 4.8642 5.0589 5.0589 6.2289 6.2289 6.2428 6.2428
6.5727 6.5727 8.2638 8.2638 8.4104 8.4104 9.0824 9.0824
9.7465 9.7465 9.7815 9.7815 9.8703 9.8703 10.1477 10.1477
13.0539 13.0539 17.3682 17.3682
k = 0.5000 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1120 -15.1120 -7.4849 -7.4849 -7.4010 -7.4010 -7.3756 -7.3756
-1.7436 -1.7436 -0.0090 -0.0090 0.3735 0.3735 4.0223 4.0223
4.8642 4.8642 5.0589 5.0589 6.2289 6.2289 6.2428 6.2428
6.5727 6.5727 8.2638 8.2638 8.4104 8.4104 9.0824 9.0824
9.7465 9.7465 9.7815 9.7815 9.8703 9.8703 10.1477 10.1477
13.0539 13.0539 17.3682 17.3682
k = 0.4911 0.4911-0.0000 ( 2296 PWs) bands (ev):
-15.1121 -15.1121 -7.4915 -7.4915 -7.3975 -7.3975 -7.3725 -7.3725
-1.7434 -1.7434 -0.0084 -0.0084 0.3733 0.3733 4.0237 4.0237
4.8650 4.8650 5.0605 5.0605 6.2279 6.2279 6.2421 6.2421
6.5763 6.5763 8.2625 8.2625 8.4089 8.4089 9.0815 9.0815
9.7461 9.7461 9.7810 9.7810 9.8698 9.8698 10.1475 10.1475
13.0513 13.0513 17.3704 17.3704
k = 0.4821 0.4821-0.0000 ( 2296 PWs) bands (ev):
-15.1126 -15.1126 -7.5078 -7.5078 -7.3919 -7.3919 -7.3620 -7.3620
-1.7428 -1.7428 -0.0069 -0.0069 0.3728 0.3728 4.0279 4.0279
4.8675 4.8675 5.0653 5.0653 6.2234 6.2234 6.2419 6.2419
6.5869 6.5869 8.2586 8.2586 8.4044 8.4044 9.0788 9.0788
9.7446 9.7446 9.7794 9.7794 9.8681 9.8681 10.1469 10.1469
13.0436 13.0436 17.3769 17.3769
k = 0.4732 0.4732-0.0000 ( 2300 PWs) bands (ev):
-15.1134 -15.1134 -7.5287 -7.5287 -7.3880 -7.3880 -7.3452 -7.3452
-1.7418 -1.7418 -0.0043 -0.0043 0.3719 0.3719 4.0348 4.0348
4.8716 4.8716 5.0733 5.0733 6.2140 6.2140 6.2444 6.2444
6.6035 6.6035 8.2517 8.2517 8.3973 8.3973 9.0743 9.0743
9.7421 9.7421 9.7768 9.7768 9.8653 9.8653 10.1460 10.1460
13.0307 13.0307 17.3870 17.3870
k = 0.4643 0.4643-0.0000 ( 2296 PWs) bands (ev):
-15.1145 -15.1145 -7.5517 -7.5517 -7.3850 -7.3850 -7.3255 -7.3255
-1.7405 -1.7405 -0.0007 -0.0007 0.3707 0.3707 4.0444 4.0444
4.8774 4.8774 5.0845 5.0845 6.2012 6.2012 6.2493 6.2493
6.6252 6.6252 8.2416 8.2416 8.3882 8.3882 9.0680 9.0680
9.7387 9.7387 9.7732 9.7732 9.8614 9.8614 10.1447 10.1447
13.0128 13.0128 17.3996 17.3996
k = 0.4554 0.4554-0.0000 ( 2308 PWs) bands (ev):
-15.1159 -15.1159 -7.5757 -7.5757 -7.3820 -7.3820 -7.3047 -7.3047
-1.7389 -1.7389 0.0038 0.0038 0.3691 0.3691 4.0567 4.0567
4.8847 4.8847 5.0990 5.0990 6.1861 6.1861 6.2560 6.2560
6.6510 6.6510 8.2277 8.2277 8.3778 8.3778 9.0599 9.0599
9.7342 9.7342 9.7684 9.7684 9.8564 9.8564 10.1430 10.1430
12.9898 12.9898 17.4125 17.4125
k = 0.4464 0.4464-0.0000 ( 2304 PWs) bands (ev):
-15.1176 -15.1176 -7.6002 -7.6002 -7.3786 -7.3786 -7.2839 -7.2839
-1.7369 -1.7369 0.0093 0.0093 0.3673 0.3673 4.0716 4.0716
4.8938 4.8938 5.1167 5.1167 6.1699 6.1699 6.2645 6.2645
6.6801 6.6801 8.2097 8.2097 8.3668 8.3668 9.0502 9.0502
9.7289 9.7289 9.7628 9.7628 9.8503 9.8503 10.1409 10.1409
12.9621 12.9621 17.4218 17.4218
k = 0.4375 0.4375-0.0000 ( 2296 PWs) bands (ev):
-15.1197 -15.1197 -7.6249 -7.6249 -7.3749 -7.3749 -7.2634 -7.2634
-1.7347 -1.7347 0.0156 0.0156 0.3652 0.3652 4.0889 4.0889
4.9044 4.9044 5.1376 5.1376 6.1532 6.1532 6.2747 6.2747
6.7119 6.7119 8.1875 8.1875 8.3559 8.3559 9.0389 9.0389
9.7225 9.7225 9.7560 9.7560 9.8430 9.8430 10.1384 10.1384
12.9297 12.9297 17.4216 17.4216
k = 0.4286 0.4286-0.0000 ( 2298 PWs) bands (ev):
-15.1220 -15.1220 -7.6494 -7.6494 -7.3707 -7.3707 -7.2434 -7.2434
-1.7322 -1.7322 0.0227 0.0227 0.3628 0.3628 4.1086 4.1086
4.9167 4.9167 5.1618 5.1618 6.1365 6.1365 6.2864 6.2864
6.7459 6.7459 8.1610 8.1610 8.3453 8.3453 9.0260 9.0260
9.7152 9.7152 9.7483 9.7483 9.8347 9.8347 10.1354 10.1354
12.8927 12.8927 17.4075 17.4075
k = 0.4196 0.4196-0.0000 ( 2298 PWs) bands (ev):
-15.1246 -15.1246 -7.6737 -7.6737 -7.3661 -7.3661 -7.2241 -7.2241
-1.7296 -1.7296 0.0304 0.0304 0.3603 0.3603 4.1307 4.1307
4.9305 4.9305 5.1893 5.1893 6.1201 6.1201 6.2996 6.2996
6.7816 6.7816 8.1306 8.1306 8.3352 8.3352 9.0116 9.0116
9.7069 9.7069 9.7395 9.7395 9.8253 9.8253 10.1320 10.1320
12.8514 12.8514 17.3800 17.3800
k = 0.4107 0.4107-0.0000 ( 2296 PWs) bands (ev):
-15.1275 -15.1275 -7.6976 -7.6976 -7.3610 -7.3610 -7.2056 -7.2056
-1.7268 -1.7268 0.0388 0.0388 0.3576 0.3576 4.1549 4.1549
4.9458 4.9458 5.2202 5.2202 6.1042 6.1042 6.3144 6.3144
6.8189 6.8189 8.0969 8.0969 8.3257 8.3257 8.9958 8.9958
9.6977 9.6977 9.7298 9.7298 9.8148 9.8148 10.1280 10.1280
12.8058 12.8058 17.3426 17.3426
k = 0.4018 0.4018-0.0000 ( 2296 PWs) bands (ev):
-15.1307 -15.1307 -7.7211 -7.7211 -7.3554 -7.3554 -7.1880 -7.1880
-1.7239 -1.7239 0.0476 0.0476 0.3549 0.3549 4.1811 4.1811
4.9627 4.9627 5.2543 5.2543 6.0891 6.0891 6.3308 6.3308
6.8574 6.8574 8.0605 8.0605 8.3166 8.3166 8.9788 8.9788
9.6875 9.6875 9.7190 9.7190 9.8032 9.8032 10.1236 10.1236
12.7563 12.7563 17.2979 17.2979
k = 0.3929 0.3929-0.0000 ( 2300 PWs) bands (ev):
-15.1342 -15.1342 -7.7440 -7.7440 -7.3493 -7.3493 -7.1713 -7.1713
-1.7211 -1.7211 0.0567 0.0567 0.3520 0.3520 4.2094 4.2094
4.9810 4.9810 5.2917 5.2917 6.0749 6.0749 6.3486 6.3486
6.8971 6.8971 8.0221 8.0221 8.3078 8.3078 8.9605 8.9605
9.6764 9.6764 9.7072 9.7072 9.7906 9.7906 10.1186 10.1186
12.7030 12.7030 17.2479 17.2479
k = 0.3839 0.3839-0.0000 ( 2300 PWs) bands (ev):
-15.1380 -15.1380 -7.7662 -7.7662 -7.3428 -7.3428 -7.1556 -7.1556
-1.7182 -1.7182 0.0660 0.0660 0.3493 0.3493 4.2395 4.2395
5.0008 5.0008 5.3323 5.3323 6.0616 6.0616 6.3679 6.3679
6.9377 6.9377 7.9824 7.9824 8.2992 8.2992 8.9412 8.9412
9.6644 9.6644 9.6945 9.6945 9.7770 9.7770 10.1131 10.1131
12.6461 12.6461 17.1935 17.1935
k = 0.3750 0.3750-0.0000 ( 2304 PWs) bands (ev):
-15.1420 -15.1420 -7.7878 -7.7878 -7.3359 -7.3359 -7.1409 -7.1409
-1.7154 -1.7154 0.0752 0.0752 0.3465 0.3465 4.2713 4.2713
5.0221 5.0221 5.3763 5.3763 6.0494 6.0494 6.3887 6.3887
6.9790 6.9790 7.9421 7.9421 8.2908 8.2908 8.9209 8.9209
9.6514 9.6514 9.6807 9.6807 9.7624 9.7624 10.1070 10.1070
12.5859 12.5859 17.1356 17.1356
k = 0.3661 0.3661-0.0000 ( 2296 PWs) bands (ev):
-15.1463 -15.1463 -7.8085 -7.8085 -7.3285 -7.3285 -7.1273 -7.1273
-1.7128 -1.7128 0.0843 0.0843 0.3440 0.3440 4.3048 4.3048
5.0447 5.0447 5.4234 5.4234 6.0383 6.0383 6.4110 6.4110
7.0211 7.0211 7.9018 7.9018 8.2824 8.2824 8.8998 8.8998
9.6376 9.6376 9.6661 9.6661 9.7468 9.7468 10.1005 10.1005
12.5225 12.5225 17.0746 17.0746
k = 0.3571 0.3571-0.0000 ( 2292 PWs) bands (ev):
-15.1509 -15.1509 -7.8284 -7.8284 -7.3208 -7.3208 -7.1146 -7.1146
-1.7104 -1.7104 0.0930 0.0930 0.3417 0.3417 4.3399 4.3399
5.0687 5.0687 5.4737 5.4737 6.0283 6.0283 6.4347 6.4347
7.0637 7.0637 7.8621 7.8621 8.2741 8.2741 8.8780 8.8780
9.6229 9.6229 9.6506 9.6506 9.7303 9.7303 10.0932 10.0932
12.4561 12.4561 17.0110 17.0110
k = 0.3482 0.3482-0.0000 ( 2292 PWs) bands (ev):
-15.1556 -15.1556 -7.8474 -7.8474 -7.3127 -7.3127 -7.1030 -7.1030
-1.7082 -1.7082 0.1011 0.1011 0.3396 0.3396 4.3764 4.3764
5.0939 5.0939 5.5270 5.5270 6.0195 6.0195 6.4599 6.4599
7.1068 7.1068 7.8235 7.8235 8.2658 8.2658 8.8557 8.8557
9.6072 9.6072 9.6341 9.6341 9.7129 9.7129 10.0854 10.0854
12.3870 12.3870 16.9451 16.9451
k = 0.3393 0.3393-0.0000 ( 2292 PWs) bands (ev):
-15.1607 -15.1607 -7.8655 -7.8655 -7.3042 -7.3042 -7.0923 -7.0923
-1.7063 -1.7063 0.1084 0.1084 0.3379 0.3379 4.4144 4.4144
5.1203 5.1203 5.5832 5.5832 6.0119 6.0119 6.4864 6.4864
7.1502 7.1502 7.7867 7.7867 8.2576 8.2576 8.8329 8.8329
9.5907 9.5907 9.6167 9.6167 9.6946 9.6946 10.0770 10.0770
12.3154 12.3154 16.8772 16.8772
k = 0.3304 0.3304-0.0000 ( 2292 PWs) bands (ev):
-15.1659 -15.1659 -7.8826 -7.8826 -7.2954 -7.2954 -7.0826 -7.0826
-1.7048 -1.7048 0.1149 0.1149 0.3365 0.3365 4.4538 4.4538
5.1480 5.1480 5.6422 5.6422 6.0054 6.0054 6.5143 6.5143
7.1939 7.1939 7.7521 7.7521 8.2495 8.2495 8.8100 8.8100
9.5732 9.5732 9.5985 9.5985 9.6754 9.6754 10.0680 10.0680
12.2414 12.2414 16.8076 16.8076
k = 0.3214 0.3214-0.0000 ( 2288 PWs) bands (ev):
-15.1713 -15.1713 -7.8987 -7.8987 -7.2862 -7.2862 -7.0739 -7.0739
-1.7037 -1.7037 0.1202 0.1202 0.3354 0.3354 4.4946 4.4946
5.1768 5.1768 5.7037 5.7037 6.0002 6.0002 6.5436 6.5436
7.2377 7.2377 7.7202 7.7202 8.2414 8.2414 8.7869 8.7869
9.5548 9.5548 9.5795 9.5795 9.6554 9.6554 10.0584 10.0584
12.1654 12.1654 16.7364 16.7364
k = 0.3125 0.3125-0.0000 ( 2288 PWs) bands (ev):
-15.1769 -15.1769 -7.9138 -7.9138 -7.2768 -7.2768 -7.0661 -7.0661
-1.7030 -1.7030 0.1244 0.1244 0.3346 0.3346 4.5368 4.5368
5.2067 5.2067 5.7676 5.7676 5.9964 5.9964 6.5742 6.5742
7.2817 7.2817 7.6916 7.6916 8.2334 8.2334 8.7640 8.7640
9.5354 9.5354 9.5597 9.5597 9.6347 9.6347 10.0481 10.0481
12.0873 12.0873 16.6638 16.6638
k = 0.3036 0.3036-0.0000 ( 2294 PWs) bands (ev):
-15.1827 -15.1827 -7.9279 -7.9279 -7.2671 -7.2671 -7.0591 -7.0591
-1.7028 -1.7028 0.1273 0.1273 0.3339 0.3339 4.5803 4.5803
5.2375 5.2375 5.8331 5.8331 5.9943 5.9943 6.6060 6.6060
7.3256 7.3256 7.6666 7.6666 8.2256 8.2256 8.7412 8.7412
9.5149 9.5149 9.5393 9.5393 9.6132 9.6132 10.0372 10.0372
12.0074 12.0074 16.5902 16.5902
k = 0.2946 0.2946-0.0000 ( 2292 PWs) bands (ev):
-15.1887 -15.1887 -7.9410 -7.9410 -7.2572 -7.2572 -7.0529 -7.0529
-1.7030 -1.7030 0.1291 0.1291 0.3332 0.3332 4.6252 4.6252
5.2693 5.2693 5.8988 5.8988 5.9953 5.9953 6.6392 6.6392
7.3695 7.3695 7.6455 7.6455 8.2179 8.2179 8.7189 8.7189
9.4934 9.4934 9.5182 9.5182 9.5911 9.5911 10.0256 10.0256
11.9260 11.9260 16.5155 16.5155
k = 0.2857 0.2857-0.0000 ( 2296 PWs) bands (ev):
-15.1948 -15.1948 -7.9531 -7.9531 -7.2471 -7.2471 -7.0475 -7.0475
-1.7038 -1.7038 0.1297 0.1297 0.3323 0.3323 4.6714 4.6714
5.3019 5.3019 5.9555 5.9555 6.0082 6.0082 6.6736 6.6736
7.4131 7.4131 7.6289 7.6289 8.2103 8.2103 8.6972 8.6972
9.4708 9.4708 9.4966 9.4966 9.5684 9.5684 10.0134 10.0134
11.8431 11.8431 16.4400 16.4400
k = 0.2768 0.2768-0.0000 ( 2286 PWs) bands (ev):
-15.2010 -15.2010 -7.9641 -7.9641 -7.2368 -7.2368 -7.0428 -7.0428
-1.7052 -1.7052 0.1292 0.1292 0.3310 0.3310 4.7191 4.7191
5.3353 5.3353 5.9768 5.9768 6.0591 6.0591 6.7093 6.7093
7.4565 7.4565 7.6170 7.6170 8.2029 8.2029 8.6763 8.6763
9.4470 9.4470 9.4745 9.4745 9.5452 9.5452 10.0006 10.0006
11.7590 11.7590 16.3638 16.3638
k = 0.2679 0.2679-0.0000 ( 2292 PWs) bands (ev):
-15.2073 -15.2073 -7.9742 -7.9742 -7.2264 -7.2264 -7.0387 -7.0387
-1.7071 -1.7071 0.1278 0.1278 0.3292 0.3292 4.7681 4.7681
5.3693 5.3693 5.9820 5.9820 6.1286 6.1286 6.7461 6.7461
7.4994 7.4994 7.6101 7.6101 8.1958 8.1958 8.6563 8.6563
9.4221 9.4221 9.4518 9.4518 9.5215 9.5215 9.9871 9.9871
11.6737 11.6737 16.2871 16.2871
k = 0.2589 0.2589-0.0000 ( 2292 PWs) bands (ev):
-15.2137 -15.2137 -7.9833 -7.9833 -7.2158 -7.2158 -7.0352 -7.0352
-1.7095 -1.7095 0.1255 0.1255 0.3265 0.3265 4.8184 4.8184
5.4039 5.4039 5.9851 5.9851 6.2021 6.2021 6.7840 6.7840
7.5417 7.5417 7.6088 7.6088 8.1888 8.1888 8.6374 8.6374
9.3959 9.3959 9.4286 9.4286 9.4976 9.4976 9.9729 9.9729
11.5874 11.5874 16.2099 16.2099
k = 0.2500 0.2500-0.0000 ( 2286 PWs) bands (ev):
-15.2201 -15.2201 -7.9915 -7.9915 -7.2052 -7.2052 -7.0323 -7.0323
-1.7125 -1.7125 0.1225 0.1225 0.3228 0.3228 4.8702 4.8702
5.4390 5.4390 5.9884 5.9884 6.2772 6.2772 6.8231 6.8231
7.5822 7.5822 7.6141 7.6141 8.1820 8.1820 8.6199 8.6199
9.3686 9.3686 9.4049 9.4049 9.4735 9.4735 9.9580 9.9580
11.5004 11.5004 16.1323 16.1323
k = 0.2411 0.2411-0.0000 ( 2290 PWs) bands (ev):
-15.2266 -15.2266 -7.9987 -7.9987 -7.1945 -7.1945 -7.0298 -7.0298
-1.7161 -1.7161 0.1188 0.1188 0.3181 0.3181 4.9232 4.9232
5.4745 5.4745 5.9922 5.9922 6.3531 6.3531 6.8633 6.8633
7.6131 7.6131 7.6339 7.6339 8.1754 8.1754 8.6038 8.6038
9.3401 9.3401 9.3804 9.3804 9.4493 9.4493 9.9424 9.9424
11.4126 11.4126 16.0546 16.0546
k = 0.2321 0.2321-0.0000 ( 2300 PWs) bands (ev):
-15.2332 -15.2332 -8.0051 -8.0051 -7.1838 -7.1838 -7.0277 -7.0277
-1.7202 -1.7202 0.1147 0.1147 0.3121 0.3121 4.9775 4.9775
5.5102 5.5102 5.9966 5.9966 6.4294 6.4294 6.9044 6.9044
7.6317 7.6317 7.6710 7.6710 8.1690 8.1690 8.5894 8.5894
9.3105 9.3105 9.3553 9.3553 9.4252 9.4252 9.9261 9.9261
11.3243 11.3243 15.9768 15.9768
k = 0.2232 0.2232-0.0000 ( 2304 PWs) bands (ev):
-15.2397 -15.2397 -8.0107 -8.0107 -7.1732 -7.1732 -7.0260 -7.0260
-1.7249 -1.7249 0.1102 0.1102 0.3048 0.3048 5.0330 5.0330
5.5461 5.5461 6.0016 6.0016 6.5058 6.5058 6.9466 6.9466
7.6528 7.6528 7.7106 7.7106 8.1628 8.1628 8.5769 8.5769
9.2798 9.2798 9.3293 9.3293 9.4012 9.4012 9.9091 9.9091
11.2356 11.2356 15.8990 15.8990
k = 0.2143 0.2143-0.0000 ( 2304 PWs) bands (ev):
-15.2462 -15.2462 -8.0155 -8.0155 -7.1626 -7.1626 -7.0245 -7.0245
-1.7300 -1.7300 0.1054 0.1054 0.2962 0.2962 5.0895 5.0895
5.5819 5.5819 6.0073 6.0073 6.5819 6.5819 6.9897 6.9897
7.6789 7.6789 7.7501 7.7501 8.1568 8.1568 8.5664 8.5664
9.2480 9.2480 9.3026 9.3026 9.3775 9.3775 9.8914 9.8914
11.1466 11.1466 15.8214 15.8214
k = 0.2054 0.2054-0.0000 ( 2303 PWs) bands (ev):
-15.2527 -15.2527 -8.0195 -8.0195 -7.1520 -7.1520 -7.0233 -7.0233
-1.7356 -1.7356 0.1003 0.1003 0.2862 0.2862 5.1468 5.1468
5.6177 5.6177 6.0137 6.0137 6.6576 6.6576 7.0337 7.0337
7.7102 7.7102 7.7889 7.7889 8.1510 8.1510 8.5581 8.5581
9.2152 9.2152 9.2751 9.2751 9.3543 9.3543 9.8730 9.8730
11.0574 11.0574 15.7441 15.7441
k = 0.1964 0.1964-0.0000 ( 2299 PWs) bands (ev):
-15.2591 -15.2591 -8.0229 -8.0229 -7.1416 -7.1416 -7.0222 -7.0222
-1.7417 -1.7417 0.0951 0.0951 0.2751 0.2751 5.2049 5.2049
5.6533 5.6533 6.0207 6.0207 6.7325 6.7325 7.0786 7.0786
7.7467 7.7467 7.8269 7.8269 8.1454 8.1454 8.5521 8.5521
9.1813 9.1813 9.2468 9.2468 9.3315 9.3315 9.8540 9.8540
10.9682 10.9682 15.6673 15.6673
k = 0.1875 0.1875-0.0000 ( 2295 PWs) bands (ev):
-15.2654 -15.2654 -8.0256 -8.0256 -7.1313 -7.1313 -7.0213 -7.0213
-1.7481 -1.7481 0.0897 0.0897 0.2628 0.2628 5.2634 5.2634
5.6885 5.6885 6.0282 6.0282 6.8067 6.8067 7.1244 7.1244
7.7881 7.7881 7.8642 7.8642 8.1401 8.1401 8.5485 8.5485
9.1464 9.1464 9.2179 9.2179 9.3092 9.3092 9.8342 9.8342
10.8791 10.8791 15.5911 15.5911
k = 0.1786 0.1786-0.0000 ( 2297 PWs) bands (ev):
-15.2715 -15.2715 -8.0278 -8.0278 -7.1213 -7.1213 -7.0205 -7.0205
-1.7549 -1.7549 0.0843 0.0843 0.2494 0.2494 5.3221 5.3221
5.7232 5.7232 6.0362 6.0362 6.8799 6.8799 7.1709 7.1709
7.8339 7.8339 7.9004 7.9004 8.1350 8.1350 8.5474 8.5474
9.1105 9.1105 9.1882 9.1882 9.2875 9.2875 9.8138 9.8138
10.7901 10.7901 15.5156 15.5156
k = 0.1696 0.1696-0.0000 ( 2297 PWs) bands (ev):
-15.2776 -15.2776 -8.0295 -8.0295 -7.1114 -7.1114 -7.0197 -7.0197
-1.7620 -1.7620 0.0790 0.0790 0.2351 0.2351 5.3806 5.3806
5.7574 5.7574 6.0448 6.0448 6.9523 6.9523 7.2181 7.2181
7.8834 7.8834 7.9359 7.9359 8.1302 8.1302 8.5490 8.5490
9.0736 9.0736 9.1581 9.1581 9.2663 9.2663 9.7926 9.7926
10.7016 10.7016 15.4411 15.4411
k = 0.1607 0.1607-0.0000 ( 2293 PWs) bands (ev):
-15.2835 -15.2835 -8.0307 -8.0307 -7.1019 -7.1019 -7.0190 -7.0190
-1.7694 -1.7694 0.0736 0.0736 0.2201 0.2201 5.4387 5.4387
5.7908 5.7908 6.0538 6.0538 7.0237 7.0237 7.2660 7.2660
7.9357 7.9357 7.9709 7.9709 8.1257 8.1257 8.5533 8.5533
9.0357 9.0357 9.1275 9.1275 9.2458 9.2458 9.7708 9.7708
10.6135 10.6135 15.3677 15.3677
k = 0.1518 0.1518-0.0000 ( 2293 PWs) bands (ev):
-15.2892 -15.2892 -8.0315 -8.0315 -7.0926 -7.0926 -7.0183 -7.0183
-1.7770 -1.7770 0.0684 0.0684 0.2044 0.2044 5.4958 5.4958
5.8235 5.8235 6.0633 6.0633 7.0943 7.0943 7.3145 7.3145
7.9871 7.9871 8.0082 8.0082 8.1215 8.1215 8.5603 8.5603
8.9969 8.9969 9.0967 9.0967 9.2260 9.2260 9.7483 9.7483
10.5259 10.5259 15.2958 15.2958
k = 0.1429 0.1429-0.0000 ( 2307 PWs) bands (ev):
-15.2948 -15.2948 -8.0319 -8.0319 -7.0836 -7.0836 -7.0175 -7.0175
-1.7847 -1.7847 0.0633 0.0633 0.1884 0.1884 5.5516 5.5516
5.8553 5.8553 6.0731 6.0731 7.1642 7.1642 7.3636 7.3636
8.0273 8.0273 8.0569 8.0569 8.1180 8.1180 8.5700 8.5700
8.9571 8.9571 9.0659 9.0659 9.2068 9.2068 9.7251 9.7251
10.4390 10.4390 15.2254 15.2254
k = 0.1339 0.1339-0.0000 ( 2299 PWs) bands (ev):
-15.3001 -15.3001 -8.0321 -8.0321 -7.0750 -7.0750 -7.0168 -7.0168
-1.7924 -1.7924 0.0583 0.0583 0.1722 0.1722 5.6056 5.6056
5.8863 5.8863 6.0834 6.0834 7.2334 7.2334 7.4132 7.4132
8.0591 8.0591 8.1084 8.1084 8.1201 8.1201 8.5825 8.5825
8.9166 8.9166 9.0355 9.0355 9.1884 9.1884 9.7014 9.7014
10.3530 10.3530 15.1569 15.1569
k = 0.1250 0.1250-0.0000 ( 2307 PWs) bands (ev):
-15.3051 -15.3051 -8.0320 -8.0320 -7.0668 -7.0668 -7.0160 -7.0160
-1.8001 -1.8001 0.0535 0.0535 0.1559 0.1559 5.6572 5.6572
5.9163 5.9163 6.0939 6.0939 7.3020 7.3020 7.4632 7.4632
8.0877 8.0877 8.1109 8.1109 8.1734 8.1734 8.5976 8.5976
8.8753 8.8753 9.0057 9.0057 9.1709 9.1709 9.6771 9.6771
10.2679 10.2679 15.0906 15.0906
k = 0.1161 0.1161-0.0000 ( 2307 PWs) bands (ev):
-15.3099 -15.3099 -8.0317 -8.0317 -7.0590 -7.0590 -7.0152 -7.0152
-1.8078 -1.8078 0.0490 0.0490 0.1399 0.1399 5.7058 5.7058
5.9457 5.9457 6.1047 6.1047 7.3700 7.3700 7.5136 7.5136
8.1053 8.1053 8.1180 8.1180 8.2307 8.2307 8.6151 8.6151
8.8332 8.8332 8.9774 8.9774 9.1543 9.1543 9.6522 9.6522
10.1840 10.1840 15.0267 15.0267
k = 0.1071 0.1071-0.0000 ( 2301 PWs) bands (ev):
-15.3145 -15.3145 -8.0313 -8.0313 -7.0517 -7.0517 -7.0143 -7.0143
-1.8153 -1.8153 0.0446 0.0446 0.1242 0.1242 5.7510 5.7510
5.9744 5.9744 6.1157 6.1157 7.4375 7.4375 7.5644 7.5644
8.1046 8.1046 8.1421 8.1421 8.2855 8.2855 8.6349 8.6349
8.7907 8.7907 8.9513 8.9513 9.1387 9.1387 9.6269 9.6269
10.1014 10.1014 14.9655 14.9655
k = 0.0982 0.0982-0.0000 ( 2301 PWs) bands (ev):
-15.3187 -15.3187 -8.0307 -8.0307 -7.0448 -7.0448 -7.0134 -7.0134
-1.8226 -1.8226 0.0406 0.0406 0.1090 0.1090 5.7920 5.7920
6.0026 6.0026 6.1268 6.1268 7.5044 7.5044 7.6154 7.6154
8.1029 8.1029 8.1655 8.1655 8.3360 8.3360 8.6562 8.6562
8.7479 8.7479 8.9290 8.9290 9.1242 9.1242 9.6011 9.6011
10.0202 10.0202 14.9074 14.9074
k = 0.0893 0.0893-0.0000 ( 2303 PWs) bands (ev):
-15.3226 -15.3226 -8.0301 -8.0301 -7.0384 -7.0384 -7.0125 -7.0125
-1.8295 -1.8295 0.0368 0.0368 0.0946 0.0946 5.8286 5.8286
6.0303 6.0303 6.1377 6.1377 7.5706 7.5706 7.6666 7.6666
8.1013 8.1013 8.1872 8.1872 8.3798 8.3798 8.6758 8.6758
8.7078 8.7078 8.9124 8.9124 9.1109 9.1109 9.5750 9.5750
9.9406 9.9406 14.8528 14.8528
k = 0.0804 0.0804-0.0000 ( 2305 PWs) bands (ev):
-15.3262 -15.3262 -8.0294 -8.0294 -7.0326 -7.0326 -7.0117 -7.0117
-1.8361 -1.8361 0.0333 0.0333 0.0810 0.0810 5.8604 5.8604
6.0574 6.0574 6.1484 6.1484 7.6361 7.6361 7.7179 7.7179
8.1001 8.1001 8.2071 8.2071 8.4139 8.4139 8.6553 8.6553
8.7088 8.7088 8.9038 8.9038 9.0989 9.0989 9.5486 9.5486
9.8628 9.8628 14.8019 14.8019
k = 0.0714 0.0714-0.0000 ( 2309 PWs) bands (ev):
-15.3295 -15.3295 -8.0288 -8.0288 -7.0273 -7.0273 -7.0108 -7.0108
-1.8422 -1.8422 0.0301 0.0301 0.0685 0.0685 5.8874 5.8874
6.0838 6.0838 6.1587 6.1587 7.7005 7.7005 7.7692 7.7692
8.0992 8.0992 8.2249 8.2249 8.4352 8.4352 8.6128 8.6128
8.7331 8.7331 8.9052 8.9052 9.0885 9.0885 9.5221 9.5221
9.7871 9.7871 14.7552 14.7552
k = 0.0625 0.0625-0.0000 ( 2313 PWs) bands (ev):
-15.3324 -15.3324 -8.0281 -8.0281 -7.0226 -7.0226 -7.0100 -7.0100
-1.8477 -1.8477 0.0273 0.0273 0.0571 0.0571 5.9099 5.9099
6.1088 6.1088 6.1683 6.1683 7.7636 7.7636 7.8203 7.8203
8.0984 8.0984 8.2406 8.2406 8.4418 8.4418 8.5695 8.5695
8.7604 8.7604 8.9169 8.9169 9.0799 9.0799 9.4958 9.4958
9.7138 9.7138 14.7129 14.7129
k = 0.0536 0.0536-0.0000 ( 2315 PWs) bands (ev):
-15.3349 -15.3349 -8.0275 -8.0275 -7.0184 -7.0184 -7.0092 -7.0092
-1.8527 -1.8527 0.0248 0.0248 0.0470 0.0470 5.9283 5.9283
6.1320 6.1320 6.1771 6.1771 7.8251 7.8251 7.8711 7.8711
8.0980 8.0980 8.2540 8.2540 8.4335 8.4335 8.5271 8.5271
8.7899 8.7899 8.9374 8.9374 9.0733 9.0733 9.4698 9.4698
9.6436 9.6436 14.6754 14.6754
k = 0.0446 0.0446-0.0000 ( 2315 PWs) bands (ev):
-15.3371 -15.3371 -8.0269 -8.0269 -7.0149 -7.0149 -7.0085 -7.0085
-1.8570 -1.8570 0.0227 0.0227 0.0383 0.0383 5.9431 5.9431
6.1528 6.1528 6.1849 6.1849 7.8845 7.8845 7.9211 7.9211
8.0976 8.0976 8.2649 8.2649 8.4125 8.4125 8.4865 8.4865
8.8204 8.8204 8.9637 8.9637 9.0692 9.0692 9.4446 9.4446
9.5768 9.5768 14.6431 14.6431
k = 0.0357 0.0357-0.0000 ( 2315 PWs) bands (ev):
-15.3389 -15.3389 -8.0265 -8.0265 -7.0120 -7.0120 -7.0079 -7.0079
-1.8606 -1.8606 0.0210 0.0210 0.0310 0.0310 5.9545 5.9545
6.1705 6.1705 6.1915 6.1915 7.9410 7.9410 7.9699 7.9699
8.0975 8.0975 8.2726 8.2726 8.3822 8.3822 8.4485 8.4485
8.8501 8.8501 8.9931 8.9931 9.0678 9.0678 9.4210 9.4210
9.5147 9.5147 14.6162 14.6162
k = 0.0268 0.0268-0.0000 ( 2315 PWs) bands (ev):
-15.3403 -15.3403 -8.0261 -8.0261 -7.0098 -7.0098 -7.0075 -7.0075
-1.8635 -1.8635 0.0196 0.0196 0.0253 0.0253 5.9630 5.9630
6.1848 6.1848 6.1968 6.1968 7.9938 7.9938 8.0162 8.0162
8.0976 8.0976 8.2766 8.2766 8.3466 8.3466 8.4142 8.4142
8.8762 8.8762 9.0228 9.0228 9.0693 9.0693 9.3999 9.3999
9.4587 9.4587 14.5950 14.5950
k = 0.0179 0.0179-0.0000 ( 2315 PWs) bands (ev):
-15.3413 -15.3413 -8.0258 -8.0258 -7.0081 -7.0081 -7.0071 -7.0071
-1.8655 -1.8655 0.0186 0.0186 0.0212 0.0212 5.9690 5.9690
6.1953 6.1953 6.2006 6.2006 8.0406 8.0406 8.0571 8.0571
8.0982 8.0982 8.2757 8.2757 8.3102 8.3102 8.3859 8.3859
8.8962 8.8962 9.0500 9.0500 9.0729 9.0729 9.3827 9.3827
9.4120 9.4120 14.5798 14.5802
k = 0.0089 0.0089-0.0000 ( 2315 PWs) bands (ev):
-15.3419 -15.3419 -8.0256 -8.0256 -7.0072 -7.0072 -7.0069 -7.0069
-1.8668 -1.8668 0.0180 0.0180 0.0187 0.0187 5.9724 5.9724
6.2016 6.2016 6.2030 6.2030 8.0767 8.0767 8.0852 8.0852
8.1017 8.1017 8.2703 8.2703 8.2797 8.2797 8.3676 8.3676
8.9085 8.9085 9.0705 9.0705 9.0767 9.0767 9.3713 9.3713
9.3793 9.3793 14.5705 14.5706
k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev):
-15.3421 -15.3421 -8.0256 -8.0256 -7.0068 -7.0068 -7.0068 -7.0068
-1.8672 -1.8672 0.0178 0.0178 0.0178 0.0178 5.9736 5.9736
6.2038 6.2038 6.2038 6.2038 8.0915 8.0915 8.0915 8.0915
8.1078 8.1078 8.2666 8.2666 8.2666 8.2666 8.3614 8.3614
8.9125 8.9125 9.0783 9.0783 9.0783 9.0783 9.3672 9.3672
9.3672 9.3672 14.5674 14.5674
k = 0.0000 0.0000 0.0000 ( 2325 PWs) bands (ev):
-15.3421 -15.3421 -8.0256 -8.0256 -7.0068 -7.0068 -7.0068 -7.0068
-1.8672 -1.8672 0.0178 0.0178 0.0178 0.0178 5.9736 5.9736
6.2038 6.2038 6.2038 6.2038 8.0915 8.0915 8.0915 8.0915
8.1078 8.1078 8.2666 8.2666 8.2666 8.2666 8.3614 8.3614
8.9125 8.9125 9.0783 9.0783 9.0783 9.0783 9.3672 9.3672
9.3672 9.3672 14.5674 14.5674
k = 0.0072 0.0072 0.0072 ( 2316 PWs) bands (ev):
-15.3419 -15.3419 -8.0256 -8.0256 -7.0070 -7.0070 -7.0070 -7.0070
-1.8668 -1.8668 0.0180 0.0180 0.0187 0.0187 5.9724 5.9724
6.2018 6.2018 6.2028 6.2028 8.0767 8.0767 8.0852 8.0852
8.1020 8.1020 8.2700 8.2700 8.2797 8.2797 8.3675 8.3675
8.9086 8.9086 9.0719 9.0719 9.0753 9.0753 9.3747 9.3747
9.3758 9.3758 14.5705 14.5705
k = 0.0145 0.0145 0.0145 ( 2316 PWs) bands (ev):
-15.3413 -15.3413 -8.0258 -8.0258 -7.0077 -7.0077 -7.0076 -7.0076
-1.8656 -1.8656 0.0184 0.0184 0.0213 0.0213 5.9690 5.9690
6.1961 6.1961 6.1999 6.1999 8.0409 8.0409 8.0564 8.0564
8.1001 8.1001 8.2744 8.2744 8.3104 8.3104 8.3858 8.3858
8.8971 8.8971 9.0544 9.0544 9.0669 9.0669 9.3958 9.3958
9.3994 9.3994 14.5798 14.5799
k = 0.0217 0.0217 0.0217 ( 2313 PWs) bands (ev):
-15.3403 -15.3403 -8.0261 -8.0261 -7.0087 -7.0087 -7.0085 -7.0085
-1.8635 -1.8635 0.0192 0.0192 0.0256 0.0256 5.9633 5.9633
6.1866 6.1866 6.1951 6.1951 7.9949 7.9949 8.0139 8.0139
8.1019 8.1019 8.2731 8.2731 8.3477 8.3477 8.4139 8.4139
8.8795 8.8795 9.0303 9.0303 9.0551 9.0551 9.4277 9.4277
9.4340 9.4340 14.5952 14.5954
k = 0.0290 0.0290 0.0290 ( 2313 PWs) bands (ev):
-15.3389 -15.3389 -8.0264 -8.0264 -7.0102 -7.0102 -7.0098 -7.0098
-1.8607 -1.8607 0.0202 0.0202 0.0315 0.0315 5.9551 5.9551
6.1736 6.1736 6.1885 6.1885 7.9439 7.9439 7.9649 7.9649
8.1051 8.1051 8.2654 8.2654 8.3863 8.3863 8.4472 8.4472
8.8579 8.8579 9.0033 9.0033 9.0416 9.0416 9.4676 9.4676
9.4759 9.4759 14.6167 14.6170
k = 0.0362 0.0362 0.0362 ( 2316 PWs) bands (ev):
-15.3371 -15.3371 -8.0268 -8.0268 -7.0120 -7.0120 -7.0114 -7.0114
-1.8572 -1.8572 0.0215 0.0215 0.0391 0.0391 5.9443 5.9443
6.1574 6.1574 6.1799 6.1799 7.8901 7.8901 7.9122 7.9122
8.1095 8.1095 8.2517 8.2517 8.4238 8.4238 8.4815 8.4815
8.8346 8.8346 8.9761 8.9761 9.0274 9.0274 9.5133 9.5133
9.5230 9.5230 14.6439 14.6440
k = 0.0435 0.0435 0.0435 ( 2307 PWs) bands (ev):
-15.3350 -15.3350 -8.0273 -8.0273 -7.0142 -7.0142 -7.0134 -7.0134
-1.8529 -1.8529 0.0230 0.0230 0.0483 0.0483 5.9307 5.9307
6.1383 6.1383 6.1695 6.1695 7.8345 7.8345 7.8571 7.8571
8.1148 8.1148 8.2327 8.2327 8.4588 8.4588 8.5141 8.5141
8.8121 8.8121 8.9507 8.9507 9.0135 9.0135 9.5633 9.5633
9.5737 9.5737 14.6769 14.6769
k = 0.0507 0.0507 0.0507 ( 2313 PWs) bands (ev):
-15.3325 -15.3325 -8.0278 -8.0278 -7.0169 -7.0169 -7.0157 -7.0157
-1.8481 -1.8481 0.0246 0.0246 0.0590 0.0590 5.9141 5.9141
6.1167 6.1167 6.1574 6.1574 7.7776 7.7776 7.8003 7.8003
8.1211 8.1211 8.2078 8.2078 8.4898 8.4898 8.5421 8.5421
8.7933 8.7933 8.9287 8.9287 9.0005 9.0005 9.6166 9.6166
9.6272 9.6272 14.7154 14.7154
k = 0.0580 0.0580 0.0580 ( 2304 PWs) bands (ev):
-15.3296 -15.3296 -8.0283 -8.0283 -7.0198 -7.0198 -7.0183 -7.0183
-1.8427 -1.8427 0.0264 0.0264 0.0712 0.0712 5.8940 5.8940
6.0932 6.0932 6.1434 6.1434 7.7201 7.7201 7.7423 7.7423
8.1284 8.1284 8.1769 8.1769 8.5157 8.5157 8.5620 8.5620
8.7820 8.7820 8.9119 8.9119 8.9894 8.9894 9.6725 9.6725
9.6830 9.6830 14.7591 14.7591
k = 0.0652 0.0652 0.0652 ( 2298 PWs) bands (ev):
-15.3263 -15.3263 -8.0287 -8.0287 -7.0232 -7.0232 -7.0213 -7.0213
-1.8368 -1.8368 0.0282 0.0282 0.0847 0.0847 5.8702 5.8702
6.0685 6.0685 6.1278 6.1278 7.6621 7.6621 7.6836 7.6836
8.1365 8.1365 8.1399 8.1399 8.5348 8.5348 8.5706 8.5706
8.7815 8.7815 8.9019 8.9019 8.9808 8.9808 9.7306 9.7306
9.7408 9.7408 14.8079 14.8079
k = 0.0725 0.0725 0.0725 ( 2298 PWs) bands (ev):
-15.3228 -15.3228 -8.0290 -8.0290 -7.0268 -7.0268 -7.0245 -7.0245
-1.8306 -1.8306 0.0299 0.0299 0.0995 0.0995 5.8423 5.8423
6.0430 6.0430 6.1106 6.1106 7.6040 7.6040 7.6244 7.6244
8.0961 8.0961 8.1459 8.1459 8.5463 8.5463 8.5671 8.5671
8.7926 8.7926 8.8998 8.8998 8.9755 8.9755 9.7904 9.7904
9.8001 9.8001 14.8613 14.8613
k = 0.0797 0.0797 0.0797 ( 2298 PWs) bands (ev):
-15.3188 -15.3188 -8.0291 -8.0291 -7.0308 -7.0308 -7.0281 -7.0281
-1.8240 -1.8240 0.0317 0.0317 0.1154 0.1154 5.8102 5.8102
6.0172 6.0172 6.0917 6.0917 7.5461 7.5461 7.5650 7.5650
8.0462 8.0462 8.1560 8.1560 8.5498 8.5498 8.5542 8.5542
8.8125 8.8125 8.9062 8.9062 8.9740 8.9740 9.8517 9.8517
9.8608 9.8608 14.9192 14.9192
k = 0.0870 0.0870 0.0870 ( 2304 PWs) bands (ev):
-15.3146 -15.3146 -8.0291 -8.0291 -7.0351 -7.0351 -7.0318 -7.0318
-1.8173 -1.8173 0.0332 0.0332 0.1324 0.1324 5.7738 5.7738
5.9915 5.9915 6.0714 6.0714 7.4885 7.4885 7.5057 7.5057
7.9902 7.9902 8.1670 8.1670 8.5358 8.5358 8.5461 8.5461
8.8373 8.8373 8.9203 8.9203 8.9769 8.9769 9.9142 9.9142
9.9227 9.9227 14.9811 14.9811
k = 0.0942 0.0942 0.0942 ( 2304 PWs) bands (ev):
-15.3100 -15.3100 -8.0288 -8.0288 -7.0396 -7.0396 -7.0359 -7.0359
-1.8105 -1.8105 0.0345 0.0345 0.1502 0.1502 5.7334 5.7334
5.9661 5.9661 6.0496 6.0496 7.4317 7.4317 7.4467 7.4467
7.9285 7.9285 8.1788 8.1788 8.5145 8.5145 8.5369 8.5369
8.8639 8.8639 8.9407 8.9407 8.9847 8.9847 9.9779 9.9779
9.9858 9.9858 15.0469 15.0469
k = 0.1014 0.1014 0.1014 ( 2304 PWs) bands (ev):
-15.3052 -15.3052 -8.0283 -8.0283 -7.0444 -7.0444 -7.0402 -7.0402
-1.8037 -1.8037 0.0356 0.0356 0.1687 0.1687 5.6892 5.6892
5.9408 5.9408 6.0264 6.0264 7.3757 7.3757 7.3883 7.3883
7.8616 7.8616 8.1916 8.1916 8.4921 8.4921 8.5239 8.5239
8.8904 8.8904 8.9657 8.9657 8.9978 8.9978 10.0426 10.0426
10.0499 10.0499 15.1162 15.1162
k = 0.1087 0.1087 0.1087 ( 2310 PWs) bands (ev):
-15.3001 -15.3001 -8.0274 -8.0274 -7.0494 -7.0494 -7.0446 -7.0446
-1.7970 -1.7970 0.0362 0.0362 0.1877 0.1877 5.6416 5.6416
5.9157 5.9157 6.0020 6.0020 7.3208 7.3208 7.3306 7.3306
7.7901 7.7901 8.2052 8.2052 8.4695 8.4695 8.5085 8.5085
8.9154 8.9154 8.9940 8.9940 9.0161 9.0161 10.1082 10.1082
10.1150 10.1150 15.1887 15.1887
k = 0.1159 0.1159 0.1159 ( 2310 PWs) bands (ev):
-15.2947 -15.2947 -8.0260 -8.0260 -7.0546 -7.0546 -7.0493 -7.0493
-1.7906 -1.7906 0.0363 0.0363 0.2071 0.2071 5.5913 5.5913
5.8907 5.8907 5.9765 5.9765 7.2672 7.2672 7.2738 7.2738
7.7146 7.7146 8.2196 8.2196 8.4473 8.4473 8.4918 8.4918
8.9389 8.9389 9.0245 9.0245 9.0394 9.0394 10.1746 10.1746
10.1808 10.1808 15.2641 15.2641
k = 0.1232 0.1232 0.1232 ( 2310 PWs) bands (ev):
-15.2891 -15.2891 -8.0243 -8.0243 -7.0600 -7.0600 -7.0541 -7.0541
-1.7845 -1.7845 0.0359 0.0359 0.2267 0.2267 5.5387 5.5387
5.8655 5.8655 5.9498 5.9498 7.2151 7.2151 7.2182 7.2182
7.6356 7.6356 8.2348 8.2348 8.4260 8.4260 8.4747 8.4747
8.9614 8.9614 9.0566 9.0566 9.0666 9.0666 10.2417 10.2417
10.2474 10.2474 15.3422 15.3422
k = 0.1304 0.1304 0.1304 ( 2298 PWs) bands (ev):
-15.2832 -15.2832 -8.0220 -8.0220 -7.0655 -7.0655 -7.0591 -7.0591
-1.7789 -1.7789 0.0348 0.0348 0.2462 0.2462 5.4842 5.4842
5.8402 5.8402 5.9222 5.9222 7.1639 7.1639 7.1647 7.1647
7.5538 7.5538 8.2507 8.2507 8.4058 8.4058 8.4577 8.4577
8.9836 8.9836 9.0896 9.0896 9.0965 9.0965 10.3095 10.3095
10.3148 10.3148 15.4225 15.4225
k = 0.1377 0.1377 0.1377 ( 2298 PWs) bands (ev):
-15.2771 -15.2771 -8.0191 -8.0191 -7.0711 -7.0711 -7.0642 -7.0642
-1.7738 -1.7738 0.0329 0.0329 0.2654 0.2654 5.4283 5.4283
5.8147 5.8147 5.8937 5.8937 7.1110 7.1110 7.1160 7.1160
7.4696 7.4696 8.2674 8.2674 8.3869 8.3869 8.4412 8.4412
9.0062 9.0062 9.1234 9.1234 9.1281 9.1281 10.3778 10.3778
10.3827 10.3827 15.5049 15.5049
k = 0.1449 0.1449 0.1449 ( 2298 PWs) bands (ev):
-15.2709 -15.2709 -8.0157 -8.0157 -7.0769 -7.0769 -7.0694 -7.0694
-1.7694 -1.7694 0.0303 0.0303 0.2841 0.2841 5.3716 5.3716
5.7889 5.7889 5.8645 5.8645 7.0596 7.0596 7.0693 7.0693
7.3837 7.3837 8.2848 8.2848 8.3694 8.3694 8.4256 8.4256
9.0295 9.0295 9.1575 9.1575 9.1607 9.1607 10.4466 10.4466
10.4511 10.4511 15.5890 15.5890
k = 0.1522 0.1522 0.1522 ( 2298 PWs) bands (ev):
-15.2645 -15.2645 -8.0116 -8.0116 -7.0827 -7.0827 -7.0747 -7.0747
-1.7658 -1.7658 0.0267 0.0267 0.3020 0.3020 5.3143 5.3143
5.7627 5.7627 5.8345 5.8345 7.0100 7.0100 7.0246 7.0246
7.2966 7.2966 8.3027 8.3027 8.3537 8.3537 8.4110 8.4110
9.0538 9.0538 9.1919 9.1919 9.1941 9.1941 10.5158 10.5158
10.5201 10.5201 15.6747 15.6747
k = 0.1594 0.1594 0.1594 ( 2298 PWs) bands (ev):
-15.2579 -15.2579 -8.0067 -8.0067 -7.0886 -7.0886 -7.0801 -7.0801
-1.7631 -1.7631 0.0222 0.0222 0.3189 0.3189 5.2569 5.2569
5.7363 5.7363 5.8041 5.8041 6.9621 6.9621 6.9820 6.9820
7.2087 7.2087 8.3207 8.3207 8.3402 8.3402 8.3976 8.3976
9.0791 9.0791 9.2264 9.2264 9.2277 9.2277 10.5854 10.5854
10.5894 10.5894 15.7617 15.7617
k = 0.1667 0.1667 0.1667 ( 2298 PWs) bands (ev):
-15.2512 -15.2512 -8.0011 -8.0011 -7.0945 -7.0945 -7.0855 -7.0855
-1.7613 -1.7613 0.0166 0.0166 0.3344 0.3344 5.1997 5.1997
5.7096 5.7096 5.7732 5.7732 6.9161 6.9161 6.9417 6.9417
7.1205 7.1205 8.3251 8.3251 8.3428 8.3428 8.3855 8.3855
9.1054 9.1054 9.2610 9.2610 9.2616 9.2616 10.6554 10.6554
10.6592 10.6592 15.8497 15.8497
k = 0.1739 0.1739 0.1739 ( 2298 PWs) bands (ev):
-15.2443 -15.2443 -7.9947 -7.9947 -7.1004 -7.1004 -7.0909 -7.0909
-1.7606 -1.7606 0.0099 0.0099 0.3483 0.3483 5.1431 5.1431
5.6827 5.6827 5.7420 5.7420 6.8719 6.8719 6.9036 6.9036
7.0327 7.0327 8.3153 8.3153 8.3620 8.3620 8.3750 8.3750
9.1327 9.1327 9.2955 9.2955 9.2956 9.2956 10.7256 10.7256
10.7292 10.7292 15.9384 15.9384
k = 0.1812 0.1812 0.1812 ( 2298 PWs) bands (ev):
-15.2374 -15.2374 -7.9874 -7.9874 -7.1063 -7.1063 -7.0963 -7.0963
-1.7609 -1.7609 0.0021 0.0021 0.3604 0.3604 5.0873 5.0873
5.6556 5.6556 5.7107 5.7107 6.8293 6.8293 6.8678 6.8678
6.9458 6.9458 8.3067 8.3067 8.3660 8.3660 8.3823 8.3823
9.1609 9.1609 9.3294 9.3294 9.3301 9.3301 10.7960 10.7960
10.7995 10.7995 16.0277 16.0277
k = 0.1884 0.1884 0.1884 ( 2295 PWs) bands (ev):
-15.2304 -15.2304 -7.9793 -7.9793 -7.1121 -7.1121 -7.1017 -7.1017
-1.7625 -1.7625 -0.0069 -0.0069 0.3704 0.3704 5.0327 5.0327
5.6283 5.6283 5.6792 5.6792 6.7877 6.7877 6.8344 6.8344
6.8611 6.8611 8.2999 8.2999 8.3586 8.3586 8.4034 8.4034
9.1900 9.1900 9.3632 9.3632 9.3645 9.3645 10.8666 10.8666
10.8700 10.8700 16.1173 16.1173
k = 0.1957 0.1957 0.1957 ( 2301 PWs) bands (ev):
-15.2233 -15.2233 -7.9703 -7.9703 -7.1179 -7.1179 -7.1071 -7.1071
-1.7652 -1.7652 -0.0171 -0.0171 0.3780 0.3780 4.9794 4.9794
5.6009 5.6009 5.6477 5.6477 6.7428 6.7428 6.7832 6.7832
6.8033 6.8033 8.2951 8.2951 8.3529 8.3529 8.4249 8.4249
9.2200 9.2200 9.3968 9.3968 9.3986 9.3986 10.9373 10.9373
10.9406 10.9406 16.2070 16.2070
k = 0.2029 0.2029 0.2029 ( 2301 PWs) bands (ev):
-15.2162 -15.2162 -7.9603 -7.9603 -7.1236 -7.1236 -7.1124 -7.1124
-1.7692 -1.7692 -0.0285 -0.0285 0.3829 0.3829 4.9276 4.9276
5.5735 5.5735 5.6163 5.6163 6.6786 6.6786 6.7286 6.7286
6.7745 6.7745 8.2922 8.2922 8.3490 8.3490 8.4469 8.4469
9.2506 9.2506 9.4302 9.4302 9.4326 9.4326 11.0081 11.0081
11.0114 11.0114 16.2964 16.2964
k = 0.2101 0.2101 0.2101 ( 2301 PWs) bands (ev):
-15.2091 -15.2091 -7.9493 -7.9493 -7.1292 -7.1292 -7.1176 -7.1176
-1.7745 -1.7745 -0.0412 -0.0412 0.3850 0.3850 4.8774 4.8774
5.5461 5.5461 5.5850 5.5850 6.6018 6.6018 6.6911 6.6911
6.7481 6.7481 8.2913 8.2913 8.3468 8.3468 8.4693 8.4693
9.2819 9.2819 9.4634 9.4634 9.4664 9.4664 11.0789 11.0789
11.0821 11.0821 16.3852 16.3852
k = 0.2174 0.2174 0.2174 ( 2307 PWs) bands (ev):
-15.2020 -15.2020 -7.9374 -7.9374 -7.1347 -7.1347 -7.1228 -7.1228
-1.7812 -1.7812 -0.0552 -0.0552 0.3841 0.3841 4.8290 4.8290
5.5187 5.5187 5.5541 5.5541 6.5247 6.5247 6.6588 6.6588
6.7240 6.7240 8.2925 8.2925 8.3466 8.3466 8.4921 8.4921
9.3138 9.3138 9.4963 9.4963 9.4999 9.4999 11.1496 11.1496
11.1528 11.1528 16.4732 16.4732
k = 0.2246 0.2246 0.2246 ( 2301 PWs) bands (ev):
-15.1949 -15.1949 -7.9245 -7.9245 -7.1400 -7.1400 -7.1278 -7.1278
-1.7891 -1.7891 -0.0704 -0.0704 0.3799 0.3799 4.7822 4.7822
5.4914 5.4914 5.5234 5.5234 6.4502 6.4502 6.6293 6.6293
6.7021 6.7021 8.2958 8.2958 8.3482 8.3482 8.5152 8.5152
9.3462 9.3462 9.5290 9.5290 9.5330 9.5330 11.2203 11.2203
11.2235 11.2235 16.5599 16.5599
k = 0.2319 0.2319 0.2319 ( 2295 PWs) bands (ev):
-15.1878 -15.1878 -7.9105 -7.9105 -7.1452 -7.1452 -7.1327 -7.1327
-1.7984 -1.7984 -0.0868 -0.0868 0.3723 0.3723 4.7370 4.7370
5.4643 5.4643 5.4932 5.4932 6.3790 6.3790 6.6023 6.6023
6.6824 6.6824 8.3011 8.3011 8.3518 8.3518 8.5386 8.5386
9.3791 9.3791 9.5613 9.5613 9.5659 9.5659 11.2907 11.2907
11.2940 11.2940 16.6448 16.6448
k = 0.2391 0.2391 0.2391 ( 2298 PWs) bands (ev):
-15.1807 -15.1807 -7.8956 -7.8956 -7.1502 -7.1502 -7.1375 -7.1375
-1.8091 -1.8091 -0.1043 -0.1043 0.3613 0.3613 4.6933 4.6933
5.4374 5.4374 5.4634 5.4634 6.3117 6.3117 6.5775 6.5775
6.6648 6.6648 8.3085 8.3085 8.3573 8.3573 8.5623 8.5623
9.4122 9.4122 9.5932 9.5932 9.5984 9.5984 11.3610 11.3610
11.3643 11.3643 16.7275 16.7275
k = 0.2464 0.2464 0.2464 ( 2292 PWs) bands (ev):
-15.1738 -15.1738 -7.8797 -7.8797 -7.1551 -7.1551 -7.1422 -7.1422
-1.8210 -1.8210 -0.1230 -0.1230 0.3468 0.3468 4.6508 4.6508
5.4108 5.4108 5.4340 5.4340 6.2490 6.2490 6.5548 6.5548
6.6492 6.6492 8.3180 8.3180 8.3648 8.3648 8.5861 8.5861
9.4457 9.4457 9.6248 9.6248 9.6305 9.6305 11.4310 11.4310
11.4343 11.4343 16.8074 16.8074
k = 0.2536 0.2536 0.2536 ( 2292 PWs) bands (ev):
-15.1669 -15.1669 -7.8628 -7.8628 -7.1598 -7.1598 -7.1467 -7.1467
-1.8343 -1.8343 -0.1428 -0.1428 0.3288 0.3288 4.6093 4.6093
5.3844 5.3844 5.4052 5.4052 6.1912 6.1912 6.5341 6.5341
6.6356 6.6356 8.3296 8.3296 8.3742 8.3742 8.6101 8.6101
9.4793 9.4793 9.6560 9.6560 9.6622 9.6622 11.5007 11.5007
11.5040 11.5040 16.8836 16.8836
k = 0.2609 0.2609 0.2609 ( 2298 PWs) bands (ev):
-15.1601 -15.1601 -7.8449 -7.8449 -7.1642 -7.1642 -7.1511 -7.1511
-1.8488 -1.8488 -0.1636 -0.1636 0.3073 0.3073 4.5686 4.5686
5.3584 5.3584 5.3769 5.3769 6.1388 6.1388 6.5154 6.5154
6.6238 6.6238 8.3432 8.3432 8.3857 8.3857 8.6341 8.6341
9.5130 9.5130 9.6867 9.6867 9.6934 9.6934 11.5699 11.5699
11.5733 11.5733 16.9552 16.9552
k = 0.2681 0.2681 0.2681 ( 2292 PWs) bands (ev):
-15.1534 -15.1534 -7.8261 -7.8261 -7.1685 -7.1685 -7.1553 -7.1553
-1.8645 -1.8645 -0.1853 -0.1853 0.2825 0.2825 4.5282 4.5282
5.3328 5.3328 5.3493 5.3493 6.0923 6.0923 6.4987 6.4987
6.6138 6.6138 8.3588 8.3588 8.3991 8.3991 8.6582 8.6582
9.5469 9.5469 9.7169 9.7169 9.7242 9.7242 11.6387 11.6387
11.6422 11.6422 17.0214 17.0214
k = 0.2754 0.2754 0.2754 ( 2293 PWs) bands (ev):
-15.1468 -15.1468 -7.8064 -7.8064 -7.1726 -7.1726 -7.1593 -7.1593
-1.8813 -1.8813 -0.2078 -0.2078 0.2544 0.2544 4.4879 4.4879
5.3076 5.3076 5.3222 5.3222 6.0518 6.0518 6.4837 6.4837
6.6055 6.6055 8.3764 8.3764 8.4145 8.4145 8.6823 8.6823
9.5808 9.5808 9.7466 9.7466 9.7544 9.7544 11.7070 11.7070
11.7105 11.7105 17.0808 17.0808
k = 0.2826 0.2826 0.2826 ( 2302 PWs) bands (ev):
-15.1403 -15.1403 -7.7858 -7.7858 -7.1764 -7.1764 -7.1632 -7.1632
-1.8993 -1.8993 -0.2311 -0.2311 0.2233 0.2233 4.4474 4.4474
5.2828 5.2828 5.2958 5.2958 6.0177 6.0177 6.4704 6.4704
6.5986 6.5986 8.3959 8.3959 8.4318 8.4318 8.7063 8.7063
9.6146 9.6146 9.7757 9.7757 9.7841 9.7841 11.7746 11.7746
11.7781 11.7781 17.1323 17.1323
k = 0.2899 0.2899 0.2899 ( 2302 PWs) bands (ev):
-15.1340 -15.1340 -7.7643 -7.7643 -7.1801 -7.1801 -7.1668 -7.1668
-1.9182 -1.9182 -0.2551 -0.2551 0.1893 0.1893 4.4064 4.4064
5.2585 5.2585 5.2700 5.2700 5.9901 5.9901 6.4589 6.4589
6.5931 6.5931 8.4173 8.4173 8.4511 8.4511 8.7302 8.7302
9.6483 9.6483 9.8043 9.8043 9.8132 9.8132 11.8417 11.8417
11.8452 11.8452 17.1746 17.1746
k = 0.2971 0.2971 0.2971 ( 2290 PWs) bands (ev):
-15.1279 -15.1279 -7.7421 -7.7421 -7.1835 -7.1835 -7.1703 -7.1703
-1.9381 -1.9381 -0.2796 -0.2796 0.1527 0.1527 4.3649 4.3649
5.2348 5.2348 5.2450 5.2450 5.9690 5.9690 6.4490 6.4490
6.5890 6.5890 8.4405 8.4405 8.4722 8.4722 8.7539 8.7539
9.6819 9.6819 9.8324 9.8324 9.8418 9.8418 11.9080 11.9080
11.9115 11.9115 17.2066 17.2066
k = 0.3043 0.3043 0.3043 ( 2293 PWs) bands (ev):
-15.1219 -15.1219 -7.7192 -7.7192 -7.1867 -7.1867 -7.1736 -7.1736
-1.9589 -1.9589 -0.3045 -0.3045 0.1138 0.1138 4.3226 4.3226
5.2116 5.2116 5.2206 5.2206 5.9543 5.9543 6.4406 6.4406
6.5860 6.5860 8.4653 8.4653 8.4950 8.4950 8.7775 8.7775
9.7152 9.7152 9.8598 9.8598 9.8697 9.8697 11.9734 11.9734
11.9769 11.9769 17.2273 17.2273
k = 0.3116 0.3116 0.3116 ( 2293 PWs) bands (ev):
-15.1161 -15.1161 -7.6956 -7.6956 -7.1897 -7.1897 -7.1767 -7.1767
-1.9804 -1.9804 -0.3298 -0.3298 0.0728 0.0728 4.2796 4.2796
5.1890 5.1890 5.1969 5.1969 5.9456 5.9456 6.4337 6.4337
6.5841 6.5841 8.4918 8.4918 8.5196 8.5196 8.8007 8.8007
9.7482 9.7482 9.8865 9.8865 9.8970 9.8970 12.0380 12.0380
12.0415 12.0415 17.2363 17.2363
k = 0.3188 0.3188 0.3188 ( 2302 PWs) bands (ev):
-15.1104 -15.1104 -7.6715 -7.6715 -7.1925 -7.1925 -7.1796 -7.1796
-2.0027 -2.0027 -0.3553 -0.3553 0.0301 0.0301 4.2360 4.2360
5.1670 5.1670 5.1739 5.1739 5.9428 5.9428 6.4283 6.4283
6.5830 6.5830 8.5197 8.5197 8.5457 8.5457 8.8236 8.8236
9.7808 9.7808 9.9125 9.9125 9.9235 9.9235 12.1016 12.1016
12.1050 12.1050 17.2337 17.2337
k = 0.3261 0.3261 0.3261 ( 2302 PWs) bands (ev):
-15.1050 -15.1050 -7.6469 -7.6469 -7.1950 -7.1950 -7.1824 -7.1824
-2.0255 -2.0255 -0.3809 -0.3809 -0.0141 -0.0141 4.1918 4.1918
5.1456 5.1456 5.1517 5.1517 5.9453 5.9453 6.4242 6.4242
6.5828 6.5828 8.5490 8.5490 8.5733 8.5733 8.8462 8.8462
9.8130 9.8130 9.9378 9.9378 9.9494 9.9494 12.1641 12.1641
12.1675 12.1675 17.2199 17.2199
k = 0.3333 0.3333 0.3333 ( 2311 PWs) bands (ev):
-15.0997 -15.0997 -7.6218 -7.6218 -7.1974 -7.1974 -7.1849 -7.1849
-2.0487 -2.0487 -0.4065 -0.4065 -0.0593 -0.0593 4.1473 4.1473
5.1249 5.1249 5.1302 5.1302 5.9525 5.9525 6.4215 6.4215
6.5833 6.5833 8.5795 8.5795 8.6023 8.6023 8.8684 8.8684
9.8448 9.8448 9.9624 9.9624 9.9745 9.9745 12.2255 12.2255
12.2288 12.2288 17.1959 17.1960
k = 0.3406 0.3406 0.3406 ( 2311 PWs) bands (ev):
-15.0947 -15.0947 -7.5965 -7.5965 -7.1995 -7.1995 -7.1873 -7.1873
-2.0724 -2.0724 -0.4320 -0.4320 -0.1052 -0.1052 4.1027 4.1027
5.1049 5.1049 5.1095 5.1095 5.9641 5.9641 6.4202 6.4202
6.5844 6.5844 8.6111 8.6111 8.6324 8.6324 8.8900 8.8900
9.8760 9.8760 9.9863 9.9863 9.9989 9.9989 12.2856 12.2856
12.2889 12.2889 17.1630 17.1630
k = 0.3478 0.3478 0.3478 ( 2317 PWs) bands (ev):
-15.0898 -15.0898 -7.5709 -7.5709 -7.2015 -7.2015 -7.1895 -7.1895
-2.0963 -2.0963 -0.4572 -0.4572 -0.1517 -0.1517 4.0581 4.0581
5.0856 5.0856 5.0896 5.0896 5.9791 5.9791 6.4203 6.4203
6.5861 6.5861 8.6436 8.6436 8.6636 8.6636 8.9112 8.9112
9.9065 9.9065 10.0094 10.0094 10.0225 10.0225 12.3444 12.3444
12.3476 12.3476 17.1223 17.1349
k = 0.3551 0.3551 0.3551 ( 2311 PWs) bands (ev):
-15.0852 -15.0852 -7.5452 -7.5452 -7.2033 -7.2033 -7.1916 -7.1916
-2.1203 -2.1203 -0.4821 -0.4821 -0.1982 -0.1982 4.0139 4.0139
5.0670 5.0670 5.0705 5.0705 5.9972 5.9972 6.4218 6.4218
6.5881 6.5881 8.6768 8.6768 8.6956 8.6956 8.9317 8.9317
9.9364 9.9364 10.0316 10.0316 10.0453 10.0453 12.4019 12.4019
12.4049 12.4049 17.0733 17.0733
k = 0.3623 0.3623 0.3623 ( 2311 PWs) bands (ev):
-15.0807 -15.0807 -7.5196 -7.5196 -7.2049 -7.2049 -7.1934 -7.1934
-2.1444 -2.1444 -0.5065 -0.5065 -0.2445 -0.2445 3.9704 3.9704
5.0492 5.0492 5.0523 5.0523 6.0175 6.0175 6.4247 6.4247
6.5905 6.5905 8.7105 8.7105 8.7283 8.7283 8.9516 8.9516
9.9656 9.9656 10.0531 10.0531 10.0673 10.0673 12.4578 12.4578
12.4607 12.4607 17.0104 17.0104
k = 0.3696 0.3696 0.3696 ( 2317 PWs) bands (ev):
-15.0765 -15.0765 -7.4941 -7.4941 -7.2063 -7.2063 -7.1952 -7.1952
-2.1684 -2.1684 -0.5304 -0.5304 -0.2904 -0.2904 3.9277 3.9277
5.0321 5.0321 5.0348 5.0348 6.0393 6.0393 6.4290 6.4290
6.5931 6.5931 8.7445 8.7445 8.7614 8.7614 8.9709 8.9709
9.9939 9.9939 10.0737 10.0737 10.0884 10.0884 12.5120 12.5120
12.5147 12.5147 16.9469 16.9469
k = 0.3768 0.3768 0.3768 ( 2314 PWs) bands (ev):
-15.0725 -15.0725 -7.4689 -7.4689 -7.2076 -7.2076 -7.1967 -7.1967
-2.1921 -2.1921 -0.5536 -0.5536 -0.3354 -0.3354 3.8861 3.8861
5.0159 5.0159 5.0182 5.0182 6.0619 6.0619 6.4350 6.4350
6.5958 6.5958 8.7786 8.7786 8.7947 8.7947 8.9894 8.9894
10.0214 10.0214 10.0934 10.0934 10.1086 10.1086 12.5645 12.5645
12.5671 12.5671 16.8832 16.8832
k = 0.3841 0.3841 0.3841 ( 2314 PWs) bands (ev):
-15.0687 -15.0687 -7.4441 -7.4441 -7.2087 -7.2087 -7.1982 -7.1982
-2.2155 -2.2155 -0.5761 -0.5761 -0.3793 -0.3793 3.8459 3.8459
5.0005 5.0005 5.0024 5.0024 6.0847 6.0847 6.4426 6.4426
6.5987 6.5987 8.8125 8.8125 8.8280 8.8280 9.0072 9.0072
10.0479 10.0479 10.1123 10.1123 10.1279 10.1279 12.6152 12.6152
12.6176 12.6176 16.8198 16.8198
k = 0.3913 0.3913 0.3913 ( 2314 PWs) bands (ev):
-15.0652 -15.0652 -7.4198 -7.4198 -7.2096 -7.2096 -7.1994 -7.1994
-2.2384 -2.2384 -0.5977 -0.5977 -0.4220 -0.4220 3.8072 3.8072
4.9859 4.9859 4.9875 4.9875 6.1070 6.1070 6.4519 6.4519
6.6017 6.6017 8.8461 8.8461 8.8611 8.8611 9.0241 9.0241
10.0732 10.0732 10.1302 10.1302 10.1463 10.1463 12.6639 12.6639
12.6661 12.6661 16.7572 16.7572
k = 0.3986 0.3986 0.3986 ( 2308 PWs) bands (ev):
-15.0619 -15.0619 -7.3962 -7.3962 -7.2105 -7.2105 -7.2006 -7.2006
-2.2606 -2.2606 -0.6183 -0.6183 -0.4630 -0.4630 3.7701 3.7701
4.9722 4.9722 4.9736 4.9736 6.1283 6.1283 6.4629 6.4629
6.6047 6.6047 8.8791 8.8791 8.8936 8.8936 9.0402 9.0402
10.0974 10.0974 10.1474 10.1474 10.1638 10.1638 12.7104 12.7104
12.7124 12.7124 16.6959 16.6959
k = 0.4058 0.4058 0.4058 ( 2314 PWs) bands (ev):
-15.0588 -15.0588 -7.3735 -7.3735 -7.2112 -7.2112 -7.2016 -7.2016
-2.2821 -2.2821 -0.6379 -0.6379 -0.5022 -0.5022 3.7350 3.7350
4.9593 4.9593 4.9604 4.9604 6.1481 6.1481 6.4756 6.4756
6.6076 6.6076 8.9111 8.9111 8.9253 8.9253 9.0554 9.0554
10.1203 10.1203 10.1636 10.1636 10.1802 10.1802 12.7547 12.7547
12.7565 12.7565 16.6363 16.6363
k = 0.4130 0.4130 0.4130 ( 2320 PWs) bands (ev):
-15.0559 -15.0559 -7.3516 -7.3516 -7.2118 -7.2118 -7.2026 -7.2026
-2.3028 -2.3028 -0.6564 -0.6564 -0.5393 -0.5393 3.7020 3.7020
4.9473 4.9473 4.9482 4.9482 6.1660 6.1660 6.4896 6.4896
6.6104 6.6104 8.9421 8.9421 8.9560 8.9560 9.0696 9.0696
10.1416 10.1416 10.1789 10.1789 10.1956 10.1956 12.7966 12.7966
12.7982 12.7982 16.5789 16.5789
k = 0.4203 0.4203 0.4203 ( 2314 PWs) bands (ev):
-15.0533 -15.0533 -7.3309 -7.3309 -7.2123 -7.2123 -7.2034 -7.2034
-2.3224 -2.3224 -0.6736 -0.6736 -0.5742 -0.5742 3.6711 3.6711
4.9362 4.9362 4.9370 4.9370 6.1821 6.1821 6.5049 6.5049
6.6132 6.6132 8.9716 8.9716 8.9854 8.9854 9.0829 9.0829
10.1615 10.1615 10.1935 10.1935 10.2099 10.2099 12.8360 12.8360
12.8374 12.8374 16.5241 16.5241
k = 0.4275 0.4275 0.4275 ( 2308 PWs) bands (ev):
-15.0508 -15.0508 -7.3115 -7.3115 -7.2127 -7.2127 -7.2041 -7.2041
-2.3408 -2.3408 -0.6897 -0.6897 -0.6067 -0.6067 3.6425 3.6425
4.9261 4.9261 4.9268 4.9268 6.1960 6.1960 6.5210 6.5210
6.6158 6.6158 8.9996 8.9996 9.0133 9.0133 9.0952 9.0952
10.1796 10.1796 10.2073 10.2073 10.2231 10.2231 12.8727 12.8727
12.8739 12.8739 16.4723 16.4723
k = 0.4348 0.4348 0.4348 ( 2305 PWs) bands (ev):
-15.0487 -15.0487 -7.2934 -7.2934 -7.2131 -7.2131 -7.2047 -7.2047
-2.3579 -2.3579 -0.7044 -0.7044 -0.6366 -0.6366 3.6163 3.6163
4.9169 4.9169 4.9174 4.9174 6.2080 6.2080 6.5374 6.5374
6.6182 6.6182 9.0256 9.0256 9.0394 9.0394 9.1064 9.1064
10.1958 10.1958 10.2204 10.2204 10.2353 10.2353 12.9066 12.9066
12.9076 12.9076 16.4240 16.4240
k = 0.4420 0.4420 0.4420 ( 2299 PWs) bands (ev):
-15.0467 -15.0467 -7.2769 -7.2769 -7.2133 -7.2133 -7.2052 -7.2052
-2.3737 -2.3737 -0.7177 -0.7177 -0.6637 -0.6637 3.5927 3.5927
4.9086 4.9086 4.9090 4.9090 6.2182 6.2182 6.5537 6.5537
6.6204 6.6204 9.0495 9.0495 9.0634 9.0634 9.1167 9.1167
10.2099 10.2099 10.2330 10.2330 10.2462 10.2462 12.9375 12.9375
12.9383 12.9383 16.3795 16.3797
k = 0.4493 0.4493 0.4493 ( 2305 PWs) bands (ev):
-15.0450 -15.0450 -7.2621 -7.2621 -7.2134 -7.2134 -7.2057 -7.2057
-2.3879 -2.3879 -0.7295 -0.7295 -0.6879 -0.6879 3.5716 3.5716
4.9013 4.9013 4.9016 4.9016 6.2266 6.2266 6.5694 6.5694
6.6223 6.6223 9.0711 9.0711 9.0852 9.0852 9.1259 9.1259
10.2218 10.2218 10.2448 10.2448 10.2560 10.2560 12.9651 12.9651
12.9658 12.9658 16.3392 16.3392
k = 0.4565 0.4565 0.4565 ( 2305 PWs) bands (ev):
-15.0435 -15.0435 -7.2490 -7.2490 -7.2134 -7.2134 -7.2061 -7.2061
-2.4004 -2.4004 -0.7399 -0.7399 -0.7092 -0.7092 3.5532 3.5532
4.8949 4.8949 4.8951 4.8951 6.2336 6.2336 6.5839 6.5839
6.6240 6.6240 9.0901 9.0901 9.1045 9.1045 9.1340 9.1340
10.2317 10.2317 10.2557 10.2557 10.2645 10.2645 12.9895 12.9895
12.9900 12.9900 16.3035 16.3035
k = 0.4638 0.4638 0.4638 ( 2305 PWs) bands (ev):
-15.0422 -15.0422 -7.2380 -7.2380 -7.2132 -7.2132 -7.2064 -7.2064
-2.4112 -2.4112 -0.7487 -0.7487 -0.7273 -0.7273 3.5376 3.5376
4.8895 4.8895 4.8897 4.8897 6.2392 6.2392 6.5970 6.5970
6.6255 6.6255 9.1063 9.1063 9.1212 9.1212 9.1412 9.1412
10.2398 10.2398 10.2653 10.2653 10.2718 10.2718 13.0104 13.0104
13.0108 13.0108 16.2726 16.2729
k = 0.4710 0.4710 0.4710 ( 2305 PWs) bands (ev):
-15.0412 -15.0412 -7.2292 -7.2292 -7.2127 -7.2127 -7.2067 -7.2067
-2.4202 -2.4202 -0.7560 -0.7560 -0.7423 -0.7423 3.5247 3.5247
4.8851 4.8851 4.8852 4.8852 6.2436 6.2436 6.6081 6.6081
6.6268 6.6268 9.1194 9.1194 9.1351 9.1351 9.1474 9.1474
10.2463 10.2463 10.2735 10.2735 10.2778 10.2778 13.0278 13.0278
13.0280 13.0280 16.2469 16.2492
k = 0.4783 0.4783 0.4783 ( 2311 PWs) bands (ev):
-15.0404 -15.0404 -7.2230 -7.2230 -7.2116 -7.2116 -7.2069 -7.2069
-2.4272 -2.4272 -0.7617 -0.7617 -0.7540 -0.7540 3.5146 3.5146
4.8816 4.8816 4.8816 4.8816 6.2468 6.2468 6.6171 6.6171
6.6277 6.6277 9.1294 9.1294 9.1460 9.1460 9.1526 9.1526
10.2512 10.2512 10.2800 10.2800 10.2825 10.2825 13.0414 13.0414
13.0415 13.0415 16.2268 16.2287
k = 0.4855 0.4855 0.4855 ( 2314 PWs) bands (ev):
-15.0398 -15.0398 -7.2196 -7.2196 -7.2096 -7.2096 -7.2070 -7.2070
-2.4323 -2.4323 -0.7658 -0.7658 -0.7624 -0.7624 3.5074 3.5074
4.8791 4.8791 4.8791 4.8791 6.2491 6.2491 6.6236 6.6236
6.6284 6.6284 9.1363 9.1363 9.1539 9.1539 9.1566 9.1566
10.2547 10.2547 10.2848 10.2848 10.2859 10.2859 13.0512 13.0512
13.0512 13.0512 16.2126 16.2128
k = 0.4928 0.4928 0.4928 ( 2320 PWs) bands (ev):
-15.0395 -15.0395 -7.2183 -7.2183 -7.2078 -7.2078 -7.2071 -7.2071
-2.4354 -2.4354 -0.7683 -0.7683 -0.7674 -0.7674 3.5031 3.5031
4.8776 4.8776 4.8776 4.8776 6.2504 6.2504 6.6276 6.6276
6.6288 6.6288 9.1402 9.1402 9.1586 9.1586 9.1593 9.1593
10.2568 10.2568 10.2876 10.2876 10.2879 10.2879 13.0571 13.0571
13.0571 13.0571 16.2031 16.2032
k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev):
-15.0393 -15.0393 -7.2179 -7.2179 -7.2071 -7.2071 -7.2071 -7.2071
-2.4364 -2.4364 -0.7691 -0.7691 -0.7691 -0.7691 3.5016 3.5016
4.8771 4.8771 4.8771 4.8771 6.2509 6.2509 6.6289 6.6289
6.6289 6.6289 9.1415 9.1415 9.1602 9.1602 9.1602 9.1602
10.2575 10.2575 10.2886 10.2886 10.2886 10.2886 13.0590 13.0590
13.0590 13.0590 16.2001 16.2001
k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev):
-15.0393 -15.0393 -7.2179 -7.2179 -7.2071 -7.2071 -7.2071 -7.2071
-2.4364 -2.4364 -0.7691 -0.7691 -0.7691 -0.7691 3.5016 3.5016
4.8771 4.8771 4.8771 4.8771 6.2509 6.2509 6.6289 6.6289
6.6289 6.6289 9.1415 9.1415 9.1602 9.1602 9.1602 9.1602
10.2575 10.2575 10.2886 10.2886 10.2886 10.2886 13.0590 13.0590
13.0590 13.0590 16.2001 16.2001
k = 0.4911 0.5000 0.4911 ( 2320 PWs) bands (ev):
-15.0395 -15.0395 -7.2183 -7.2183 -7.2078 -7.2078 -7.2071 -7.2071
-2.4354 -2.4354 -0.7682 -0.7682 -0.7674 -0.7674 3.5031 3.5031
4.8774 4.8774 4.8779 4.8779 6.2504 6.2504 6.6276 6.6276
6.6288 6.6288 9.1402 9.1402 9.1585 9.1585 9.1594 9.1594
10.2568 10.2568 10.2876 10.2876 10.2879 10.2879 13.0561 13.0561
13.0580 13.0580 16.2029 16.2034
k = 0.4821 0.5000 0.4821 ( 2314 PWs) bands (ev):
-15.0398 -15.0398 -7.2195 -7.2195 -7.2097 -7.2097 -7.2071 -7.2071
-2.4323 -2.4323 -0.7656 -0.7656 -0.7625 -0.7625 3.5075 3.5075
4.8781 4.8781 4.8802 4.8802 6.2491 6.2491 6.6236 6.6236
6.6283 6.6283 9.1361 9.1361 9.1535 9.1535 9.1570 9.1570
10.2547 10.2547 10.2848 10.2848 10.2858 10.2858 13.0471 13.0471
13.0551 13.0551 16.2120 16.2133
k = 0.4732 0.5000 0.4732 ( 2308 PWs) bands (ev):
-15.0404 -15.0404 -7.2224 -7.2224 -7.2124 -7.2124 -7.2068 -7.2068
-2.4271 -2.4271 -0.7612 -0.7612 -0.7542 -0.7542 3.5148 3.5148
4.8794 4.8794 4.8840 4.8840 6.2468 6.2468 6.6170 6.6170
6.6276 6.6276 9.1289 9.1289 9.1454 9.1454 9.1534 9.1534
10.2512 10.2512 10.2801 10.2801 10.2823 10.2823 13.0324 13.0324
13.0501 13.0501 16.2254 16.2259
k = 0.4643 0.5000 0.4643 ( 2308 PWs) bands (ev):
-15.0412 -15.0412 -7.2274 -7.2274 -7.2152 -7.2152 -7.2062 -7.2062
-2.4200 -2.4200 -0.7551 -0.7551 -0.7427 -0.7427 3.5249 3.5249
4.8811 4.8811 4.8894 4.8894 6.2434 6.2434 6.6080 6.6080
6.6265 6.6265 9.1179 9.1179 9.1344 9.1344 9.1489 9.1489
10.2462 10.2462 10.2735 10.2735 10.2774 10.2774 13.0119 13.0119
13.0431 13.0431 16.2447 16.2448
k = 0.4554 0.5000 0.4554 ( 2308 PWs) bands (ev):
-15.0422 -15.0422 -7.2349 -7.2349 -7.2181 -7.2181 -7.2050 -7.2050
-2.4109 -2.4109 -0.7472 -0.7472 -0.7281 -0.7281 3.5378 3.5378
4.8834 4.8834 4.8962 4.8962 6.2389 6.2389 6.5966 6.5966
6.6252 6.6252 9.1032 9.1032 9.1208 9.1208 9.1436 9.1436
10.2398 10.2398 10.2653 10.2653 10.2713 10.2713 12.9859 12.9859
13.0342 13.0342 16.2693 16.2693
k = 0.4464 0.5000 0.4464 ( 2300 PWs) bands (ev):
-15.0435 -15.0435 -7.2444 -7.2444 -7.2212 -7.2212 -7.2034 -7.2034
-2.3999 -2.3999 -0.7377 -0.7377 -0.7103 -0.7103 3.5534 3.5534
4.8863 4.8863 4.9046 4.9046 6.2331 6.2331 6.5834 6.5834
6.6237 6.6237 9.0847 9.0847 9.1051 9.1051 9.1375 9.1375
10.2319 10.2319 10.2554 10.2554 10.2639 10.2639 12.9545 12.9545
13.0233 13.0233 16.2990 16.2990
k = 0.4375 0.5000 0.4375 ( 2300 PWs) bands (ev):
-15.0450 -15.0450 -7.2558 -7.2558 -7.2247 -7.2247 -7.2014 -7.2014
-2.3871 -2.3871 -0.7265 -0.7265 -0.6895 -0.6895 3.5717 3.5717
4.8898 4.8898 4.9144 4.9144 6.2257 6.2257 6.5685 6.5685
6.6220 6.6220 9.0625 9.0625 9.0874 9.0874 9.1305 9.1305
10.2224 10.2224 10.2440 10.2440 10.2553 10.2553 12.9181 12.9181
13.0106 13.0106 16.3335 16.3335
k = 0.4286 0.5000 0.4286 ( 2300 PWs) bands (ev):
-15.0467 -15.0467 -7.2690 -7.2690 -7.2284 -7.2284 -7.1989 -7.1989
-2.3727 -2.3727 -0.7137 -0.7137 -0.6658 -0.6658 3.5925 3.5925
4.8940 4.8940 4.9256 4.9256 6.2167 6.2167 6.5523 6.5523
6.6200 6.6200 9.0370 9.0370 9.0681 9.0681 9.1223 9.1223
10.2113 10.2113 10.2311 10.2311 10.2456 10.2456 12.8768 12.8768
12.9959 12.9959 16.3727 16.3727
k = 0.4196 0.5000 0.4196 ( 2308 PWs) bands (ev):
-15.0487 -15.0487 -7.2837 -7.2837 -7.2325 -7.2325 -7.1961 -7.1961
-2.3566 -2.3566 -0.6992 -0.6992 -0.6393 -0.6393 3.6156 3.6156
4.8990 4.8990 4.9383 4.9383 6.2055 6.2055 6.5355 6.5355
6.6179 6.6179 9.0083 9.0083 9.0473 9.0473 9.1131 9.1131
10.1986 10.1986 10.2170 10.2170 10.2350 10.2350 12.8310 12.8310
12.9794 12.9794 16.4164 16.4164
k = 0.4107 0.5000 0.4107 ( 2312 PWs) bands (ev):
-15.0508 -15.0508 -7.3000 -7.3000 -7.2368 -7.2368 -7.1930 -7.1930
-2.3391 -2.3391 -0.6833 -0.6833 -0.6101 -0.6101 3.6410 3.6410
4.9047 4.9047 4.9524 4.9524 6.1921 6.1921 6.5186 6.5186
6.6158 6.6158 8.9768 8.9768 9.0252 9.0252 9.1026 9.1026
10.1842 10.1842 10.2016 10.2016 10.2235 10.2235 12.7808 12.7808
12.9610 12.9610 16.4644 16.4644
k = 0.4018 0.5000 0.4018 ( 2316 PWs) bands (ev):
-15.0532 -15.0532 -7.3177 -7.3177 -7.2413 -7.2413 -7.1895 -7.1895
-2.3202 -2.3202 -0.6658 -0.6658 -0.5785 -0.5785 3.6684 3.6684
4.9114 4.9114 4.9678 4.9678 6.1759 6.1759 6.5022 6.5022
6.6137 6.6137 8.9426 8.9426 9.0021 9.0021 9.0908 9.0908
10.1682 10.1682 10.1849 10.1849 10.2114 10.2114 12.7267 12.7267
12.9409 12.9409 16.5165 16.5165
k = 0.3929 0.5000 0.3929 ( 2312 PWs) bands (ev):
-15.0558 -15.0558 -7.3368 -7.3368 -7.2458 -7.2458 -7.1857 -7.1857
-2.3000 -2.3000 -0.6468 -0.6468 -0.5446 -0.5446 3.6977 3.6977
4.9192 4.9192 4.9846 4.9846 6.1569 6.1569 6.4869 6.4869
6.6116 6.6116 8.9061 8.9061 8.9781 8.9781 9.0776 9.0776
10.1508 10.1508 10.1671 10.1671 10.1987 10.1987 12.6689 12.6689
12.9191 12.9191 16.5725 16.5725
k = 0.3839 0.5000 0.3839 ( 2312 PWs) bands (ev):
-15.0585 -15.0585 -7.3571 -7.3571 -7.2504 -7.2504 -7.1816 -7.1816
-2.2788 -2.2788 -0.6264 -0.6264 -0.5086 -0.5086 3.7287 3.7287
4.9280 4.9280 5.0026 5.0026 6.1349 6.1349 6.4732 6.4732
6.6096 6.6096 8.8674 8.8674 8.9536 8.9536 9.0630 9.0630
10.1322 10.1322 10.1480 10.1480 10.1856 10.1856 12.6076 12.6076
12.8955 12.8955 16.6323 16.6323
k = 0.3750 0.5000 0.3750 ( 2320 PWs) bands (ev):
-15.0615 -15.0615 -7.3785 -7.3785 -7.2549 -7.2549 -7.1772 -7.1772
-2.2566 -2.2566 -0.6047 -0.6047 -0.4708 -0.4708 3.7610 3.7610
4.9380 4.9380 5.0219 5.0219 6.1098 6.1098 6.4613 6.4613
6.6078 6.6078 8.8269 8.8269 8.9286 8.9286 9.0468 9.0468
10.1124 10.1124 10.1274 10.1274 10.1721 10.1721 12.5430 12.5430
12.8702 12.8702 16.6955 16.6955
k = 0.3661 0.5000 0.3661 ( 2316 PWs) bands (ev):
-15.0647 -15.0647 -7.4009 -7.4009 -7.2593 -7.2593 -7.1726 -7.1726
-2.2335 -2.2335 -0.5818 -0.5818 -0.4313 -0.4313 3.7945 3.7945
4.9494 4.9494 5.0424 5.0424 6.0821 6.0821 6.4516 6.4516
6.6063 6.6063 8.7848 8.7848 8.9033 8.9033 9.0291 9.0291
10.0919 10.0919 10.1054 10.1054 10.1584 10.1584 12.4755 12.4755
12.8433 12.8433 16.7619 16.7619
k = 0.3571 0.5000 0.3571 ( 2312 PWs) bands (ev):
-15.0680 -15.0680 -7.4244 -7.4244 -7.2634 -7.2634 -7.1677 -7.1677
-2.2097 -2.2097 -0.5576 -0.5576 -0.3903 -0.3903 3.8289 3.8289
4.9623 4.9623 5.0641 5.0641 6.0520 6.0520 6.4442 6.4442
6.6051 6.6051 8.7414 8.7414 8.8777 8.8777 9.0096 9.0096
10.0706 10.0706 10.0822 10.0822 10.1447 10.1447 12.4052 12.4052
12.8147 12.8147 16.8314 16.8314
k = 0.3482 0.5000 0.3482 ( 2312 PWs) bands (ev):
-15.0715 -15.0715 -7.4486 -7.4486 -7.2673 -7.2673 -7.1625 -7.1625
-2.1853 -2.1853 -0.5322 -0.5322 -0.3483 -0.3483 3.8640 3.8640
4.9767 4.9767 5.0868 5.0868 6.0202 6.0202 6.4388 6.4388
6.6045 6.6045 8.6968 8.6968 8.8521 8.8521 8.9883 8.9883
10.0484 10.0484 10.0579 10.0579 10.1309 10.1309 12.3324 12.3324
12.7846 12.7846 16.9034 16.9034
k = 0.3393 0.5000 0.3393 ( 2312 PWs) bands (ev):
-15.0752 -15.0752 -7.4736 -7.4736 -7.2709 -7.2709 -7.1572 -7.1572
-2.1604 -2.1604 -0.5059 -0.5059 -0.3054 -0.3054 3.8993 3.8993
4.9929 4.9929 5.1105 5.1105 5.9871 5.9871 6.4356 6.4356
6.6045 6.6045 8.6515 8.6515 8.8264 8.8264 8.9652 8.9652
10.0247 10.0247 10.0334 10.0334 10.1171 10.1171 12.2571 12.2571
12.7529 12.7529 16.9779 16.9779
k = 0.3304 0.5000 0.3304 ( 2312 PWs) bands (ev):
-15.0791 -15.0791 -7.4992 -7.4992 -7.2741 -7.2741 -7.1516 -7.1516
-2.1351 -2.1351 -0.4785 -0.4785 -0.2620 -0.2620 3.9347 3.9347
5.0108 5.0108 5.1352 5.1352 5.9535 5.9535 6.4342 6.4342
6.6053 6.6053 8.6056 8.6056 8.8005 8.8005 8.9401 8.9401
9.9983 9.9983 10.0100 10.0100 10.1036 10.1036 12.1797 12.1797
12.7196 12.7196 17.0542 17.0542
k = 0.3214 0.5000 0.3214 ( 2322 PWs) bands (ev):
-15.0831 -15.0831 -7.5254 -7.5254 -7.2768 -7.2768 -7.1458 -7.1458
-2.1096 -2.1096 -0.4503 -0.4503 -0.2182 -0.2182 3.9698 3.9698
5.0307 5.0307 5.1606 5.1606 5.9200 5.9200 6.4346 6.4346
6.6070 6.6070 8.5595 8.5595 8.7746 8.7746 8.9131 8.9131
9.9694 9.9694 9.9878 9.9878 10.0903 10.0903 12.1003 12.1003
12.6848 12.6848 17.1320 17.1320
k = 0.3125 0.5000 0.3125 ( 2314 PWs) bands (ev):
-15.0872 -15.0872 -7.5520 -7.5520 -7.2790 -7.2790 -7.1398 -7.1398
-2.0840 -2.0840 -0.4212 -0.4212 -0.1746 -0.1746 4.0043 4.0043
5.0525 5.0525 5.1869 5.1869 5.8872 5.8872 6.4367 6.4367
6.6100 6.6100 8.5134 8.5134 8.7485 8.7485 8.8841 8.8841
9.9387 9.9387 9.9664 9.9664 10.0775 10.0775 12.0191 12.0191
12.6487 12.6487 17.2100 17.2100
k = 0.3036 0.5000 0.3036 ( 2312 PWs) bands (ev):
-15.0915 -15.0915 -7.5790 -7.5790 -7.2807 -7.2807 -7.1337 -7.1337
-2.0584 -2.0584 -0.3914 -0.3914 -0.1313 -0.1313 4.0381 4.0381
5.0763 5.0763 5.2138 5.2138 5.8559 5.8559 6.4402 6.4402
6.6144 6.6144 8.4675 8.4675 8.7222 8.7222 8.8529 8.8529
9.9064 9.9064 9.9456 9.9456 10.0651 10.0651 11.9362 11.9362
12.6111 12.6111 17.2843 17.2845
k = 0.2946 0.5000 0.2946 ( 2312 PWs) bands (ev):
-15.0959 -15.0959 -7.6062 -7.6062 -7.2818 -7.2818 -7.1275 -7.1275
-2.0328 -2.0328 -0.3610 -0.3610 -0.0886 -0.0886 4.0708 4.0708
5.1020 5.1020 5.2413 5.2413 5.8264 5.8264 6.4450 6.4450
6.6206 6.6206 8.4223 8.4223 8.6955 8.6955 8.8198 8.8198
9.8726 9.8726 9.9257 9.9257 10.0533 10.0533 11.8519 11.8519
12.5721 12.5721 17.3493 17.3493
k = 0.2857 0.5000 0.2857 ( 2310 PWs) bands (ev):
-15.1004 -15.1004 -7.6336 -7.6336 -7.2823 -7.2823 -7.1211 -7.1211
-2.0075 -2.0075 -0.3301 -0.3301 -0.0469 -0.0469 4.1022 4.1022
5.1296 5.1296 5.2692 5.2692 5.7995 5.7995 6.4509 6.4509
6.6288 6.6288 8.3779 8.3779 8.6684 8.6684 8.7845 8.7845
9.8373 9.8373 9.9068 9.9068 10.0421 10.0421 11.7661 11.7661
12.5317 12.5317 17.4045 17.4045
k = 0.2768 0.5000 0.2768 ( 2302 PWs) bands (ev):
-15.1050 -15.1050 -7.6610 -7.6610 -7.2821 -7.2821 -7.1146 -7.1146
-1.9824 -1.9824 -0.2987 -0.2987 -0.0065 -0.0065 4.1323 4.1323
5.1589 5.1589 5.2975 5.2975 5.7757 5.7757 6.4576 6.4576
6.6396 6.6396 8.3346 8.3346 8.6407 8.6407 8.7472 8.7472
9.8007 9.8007 9.8889 9.8889 10.0316 10.0316 11.6793 11.6793
12.4901 12.4901 17.4512 17.4512
k = 0.2679 0.5000 0.2679 ( 2314 PWs) bands (ev):
-15.1096 -15.1096 -7.6884 -7.6884 -7.2814 -7.2814 -7.1081 -7.1081
-1.9577 -1.9577 -0.2670 -0.2670 0.0325 0.0325 4.1610 4.1610
5.1896 5.1896 5.3259 5.3259 5.7553 5.7553 6.4649 6.4649
6.6533 6.6533 8.2927 8.2927 8.6123 8.6123 8.7078 8.7078
9.7626 9.7626 9.8723 9.8723 10.0216 10.0216 11.5913 11.5913
12.4472 12.4472 17.4899 17.4900
k = 0.2589 0.5000 0.2589 ( 2310 PWs) bands (ev):
-15.1144 -15.1144 -7.7157 -7.7157 -7.2799 -7.2799 -7.1014 -7.1014
-1.9335 -1.9335 -0.2351 -0.2351 0.0696 0.0696 4.1881 4.1881
5.2216 5.2216 5.3545 5.3545 5.7390 5.7390 6.4728 6.4728
6.6703 6.6703 8.2524 8.2524 8.5830 8.5830 8.6665 8.6665
9.7234 9.7234 9.8571 9.8571 10.0125 10.0125 11.5024 11.5024
12.4032 12.4032 17.5211 17.5211
k = 0.2500 0.5000 0.2500 ( 2314 PWs) bands (ev):
-15.1191 -15.1191 -7.7429 -7.7429 -7.2779 -7.2779 -7.0948 -7.0948
-1.9098 -1.9098 -0.2031 -0.2031 0.1047 0.1047 4.2136 4.2136
5.2544 5.2544 5.3829 5.3829 5.7270 5.7270 6.4809 6.4809
6.6909 6.6909 8.2142 8.2142 8.5528 8.5528 8.6232 8.6232
9.6829 9.6829 9.8434 9.8434 10.0041 10.0041 11.4128 11.4128
12.3580 12.3580 17.5441 17.5441
k = 0.2411 0.5000 0.2411 ( 2314 PWs) bands (ev):
-15.1239 -15.1239 -7.7697 -7.7697 -7.2751 -7.2751 -7.0881 -7.0881
-1.8868 -1.8868 -0.1710 -0.1710 0.1377 0.1377 4.2377 4.2377
5.2878 5.2878 5.4111 5.4111 5.7196 5.7196 6.4892 6.4892
6.7155 6.7155 8.1781 8.1781 8.5215 8.5215 8.5782 8.5782
9.6413 9.6413 9.8313 9.8313 9.9965 9.9965 11.3225 11.3225
12.3117 12.3117 17.5563 17.5563
k = 0.2321 0.5000 0.2321 ( 2308 PWs) bands (ev):
-15.1288 -15.1288 -7.7962 -7.7962 -7.2718 -7.2718 -7.0814 -7.0814
-1.8645 -1.8645 -0.1390 -0.1390 0.1683 0.1683 4.2604 4.2604
5.3214 5.3214 5.4390 5.4390 5.7172 5.7172 6.4978 6.4978
6.7443 6.7443 8.1445 8.1445 8.4890 8.4890 8.5315 8.5315
9.5986 9.5986 9.8210 9.8210 9.9897 9.9897 11.2317 11.2317
12.2645 12.2645 17.5470 17.5470
k = 0.2232 0.5000 0.2232 ( 2304 PWs) bands (ev):
-15.1336 -15.1336 -7.8223 -7.8223 -7.2678 -7.2678 -7.0747 -7.0747
-1.8430 -1.8430 -0.1073 -0.1073 0.1964 0.1964 4.2818 4.2818
5.3548 5.3548 5.4663 5.4663 5.7199 5.7199 6.5066 6.5066
6.7773 6.7773 8.1136 8.1136 8.4551 8.4551 8.4832 8.4832
9.5549 9.5549 9.8124 9.8124 9.9836 9.9836 11.1406 11.1406
12.2164 12.2164 17.5022 17.5022
k = 0.2143 0.5000 0.2143 ( 2302 PWs) bands (ev):
-15.1384 -15.1384 -7.8479 -7.8479 -7.2633 -7.2633 -7.0681 -7.0681
-1.8224 -1.8224 -0.0759 -0.0759 0.2220 0.2220 4.3019 4.3019
5.3877 5.3877 5.4929 5.4929 5.7280 5.7280 6.5157 6.5157
6.8147 6.8147 8.0857 8.0857 8.4197 8.4197 8.4336 8.4336
9.5103 9.5103 9.8057 9.8057 9.9782 9.9782 11.0492 11.0492
12.1674 12.1674 17.4379 17.4379
k = 0.2054 0.5000 0.2054 ( 2290 PWs) bands (ev):
-15.1432 -15.1432 -7.8730 -7.8730 -7.2582 -7.2582 -7.0615 -7.0615
-1.8027 -1.8027 -0.0449 -0.0449 0.2451 0.2451 4.3209 4.3209
5.4197 5.4197 5.5188 5.5188 5.7414 5.7414 6.5252 6.5252
6.8563 6.8563 8.0610 8.0610 8.3804 8.3804 8.3850 8.3850
9.4648 9.4648 9.8010 9.8010 9.9735 9.9735 10.9578 10.9578
12.1178 12.1178 17.3696 17.3696
k = 0.1964 0.5000 0.1964 ( 2290 PWs) bands (ev):
-15.1479 -15.1479 -7.8974 -7.8974 -7.2526 -7.2526 -7.0550 -7.0550
-1.7839 -1.7839 -0.0145 -0.0145 0.2656 0.2656 4.3389 4.3389
5.4505 5.4505 5.5436 5.5436 5.7602 5.7602 6.5352 6.5352
6.9019 6.9019 8.0398 8.0398 8.3294 8.3294 8.3455 8.3455
9.4186 9.4186 9.7980 9.7980 9.9695 9.9695 10.8663 10.8663
12.0675 12.0675 17.3018 17.3018
k = 0.1875 0.5000 0.1875 ( 2286 PWs) bands (ev):
-15.1526 -15.1526 -7.9212 -7.9212 -7.2466 -7.2466 -7.0486 -7.0486
-1.7662 -1.7662 0.0153 0.0153 0.2837 0.2837 4.3560 4.3560
5.4800 5.4800 5.5672 5.5672 5.7844 5.7844 6.5459 6.5459
6.9516 6.9516 8.0221 8.0221 8.2762 8.2762 8.3055 8.3055
9.3717 9.3717 9.7968 9.7968 9.9660 9.9660 10.7750 10.7750
12.0167 12.0167 17.2360 17.2360
k = 0.1786 0.5000 0.1786 ( 2290 PWs) bands (ev):
-15.1572 -15.1572 -7.9442 -7.9442 -7.2402 -7.2402 -7.0424 -7.0424
-1.7496 -1.7496 0.0441 0.0441 0.2996 0.2996 4.3722 4.3722
5.5079 5.5079 5.5896 5.5896 5.8138 5.8138 6.5573 6.5573
7.0049 7.0049 8.0082 8.0082 8.2220 8.2220 8.2641 8.2641
9.3242 9.3242 9.7974 9.7974 9.9632 9.9632 10.6841 10.6841
11.9655 11.9655 17.1727 17.1727
k = 0.1696 0.5000 0.1696 ( 2306 PWs) bands (ev):
-15.1616 -15.1616 -7.9664 -7.9664 -7.2334 -7.2334 -7.0363 -7.0363
-1.7340 -1.7340 0.0721 0.0721 0.3132 0.3132 4.3877 4.3877
5.5341 5.5341 5.6105 5.6105 5.8482 5.8482 6.5696 6.5696
7.0616 7.0616 7.9982 7.9982 8.1672 8.1672 8.2210 8.2210
9.2762 9.2762 9.7996 9.7996 9.9608 9.9608 10.5937 10.5937
11.9141 11.9141 17.1120 17.1120
k = 0.1607 0.5000 0.1607 ( 2292 PWs) bands (ev):
-15.1660 -15.1660 -7.9878 -7.9878 -7.2264 -7.2264 -7.0303 -7.0303
-1.7195 -1.7195 0.0988 0.0988 0.3249 0.3249 4.4025 4.4025
5.5587 5.5587 5.6300 5.6300 5.8875 5.8875 6.5830 6.5830
7.1215 7.1215 7.9921 7.9921 8.1118 8.1118 8.1764 8.1764
9.2279 9.2279 9.8034 9.8034 9.9590 9.9590 10.5040 10.5040
11.8628 11.8628 17.0543 17.0543
k = 0.1518 0.5000 0.1518 ( 2288 PWs) bands (ev):
-15.1703 -15.1703 -8.0083 -8.0083 -7.2191 -7.2191 -7.0246 -7.0246
-1.7062 -1.7062 0.1243 0.1243 0.3350 0.3350 4.4168 4.4168
5.5815 5.5815 5.6480 5.6480 5.9314 5.9314 6.5973 6.5973
7.1840 7.1840 7.9901 7.9901 8.0560 8.0560 8.1303 8.1303
9.1792 9.1792 9.8086 9.8086 9.9576 9.9576 10.4152 10.4152
11.8116 11.8116 16.9995 16.9995
k = 0.1429 0.5000 0.1429 ( 2288 PWs) bands (ev):
-15.1744 -15.1744 -8.0278 -8.0278 -7.2117 -7.2117 -7.0190 -7.0190
-1.6940 -1.6940 0.1484 0.1484 0.3436 0.3436 4.4304 4.4304
5.6026 5.6026 5.6643 5.6643 5.9795 5.9795 6.6128 6.6128
7.2490 7.2490 7.9917 7.9917 8.0002 8.0002 8.0827 8.0827
9.1303 9.1303 9.8150 9.8150 9.9565 9.9565 10.3275 10.3275
11.7608 11.7608 16.9478 16.9478
k = 0.1339 0.5000 0.1339 ( 2296 PWs) bands (ev):
-15.1783 -15.1783 -8.0464 -8.0464 -7.2043 -7.2043 -7.0137 -7.0137
-1.6829 -1.6829 0.1707 0.1707 0.3512 0.3512 4.4434 4.4434
5.6220 5.6220 5.6789 5.6789 6.0315 6.0315 6.6294 6.6294
7.3159 7.3159 7.9442 7.9442 7.9962 7.9962 8.0350 8.0350
9.0811 9.0811 9.8224 9.8224 9.9555 9.9555 10.2413 10.2413
11.7106 11.7106 16.8991 16.8991
k = 0.1250 0.5000 0.1250 ( 2300 PWs) bands (ev):
-15.1820 -15.1820 -8.0640 -8.0640 -7.1969 -7.1969 -7.0087 -7.0087
-1.6729 -1.6729 0.1912 0.1912 0.3581 0.3581 4.4559 4.4559
5.6398 5.6398 5.6920 5.6920 6.0870 6.0870 6.6473 6.6473
7.3843 7.3843 7.8886 7.8886 7.9773 7.9773 8.0129 8.0129
9.0319 9.0319 9.8306 9.8306 9.9545 9.9545 10.1570 10.1570
11.6613 11.6613 16.8536 16.8536
k = 0.1161 0.5000 0.1161 ( 2292 PWs) bands (ev):
-15.1856 -15.1856 -8.0805 -8.0805 -7.1895 -7.1895 -7.0039 -7.0039
-1.6640 -1.6640 0.2095 0.2095 0.3645 0.3645 4.4678 4.4678
5.6561 5.6561 5.7035 5.7035 6.1456 6.1456 6.6664 6.6664
7.4539 7.4539 7.8334 7.8334 7.9270 7.9270 8.0243 8.0243
8.9827 8.9827 9.8394 9.8394 9.9523 9.9523 10.0762 10.0762
11.6131 11.6131 16.8112 16.8112
k = 0.1071 0.5000 0.1071 ( 2292 PWs) bands (ev):
-15.1890 -15.1890 -8.0959 -8.0959 -7.1823 -7.1823 -6.9993 -6.9993
-1.6561 -1.6561 0.2256 0.2256 0.3709 0.3709 4.4790 4.4790
5.6708 5.6708 5.7135 5.7135 6.2069 6.2069 6.6868 6.6868
7.5242 7.5242 7.7788 7.7788 7.8734 7.8734 8.0411 8.0411
8.9334 8.9334 9.8482 9.8482 9.9426 9.9426 10.0055 10.0055
11.5664 11.5664 16.7719 16.7719
k = 0.0982 0.5000 0.0982 ( 2296 PWs) bands (ev):
-15.1921 -15.1921 -8.1102 -8.1102 -7.1754 -7.1754 -6.9951 -6.9951
-1.6492 -1.6492 0.2392 0.2392 0.3775 0.3775 4.4897 4.4897
5.6841 5.6841 5.7222 5.7222 6.2705 6.2705 6.7084 6.7084
7.5946 7.5946 7.7251 7.7251 7.8182 7.8182 8.0612 8.0612
8.8841 8.8841 9.8550 9.8550 9.8988 9.8988 9.9738 9.9738
11.5215 11.5215 16.7358 16.7358
k = 0.0893 0.5000 0.0893 ( 2300 PWs) bands (ev):
-15.1950 -15.1950 -8.1233 -8.1233 -7.1687 -7.1687 -6.9912 -6.9912
-1.6432 -1.6432 0.2504 0.2504 0.3844 0.3844 4.4996 4.4996
5.6959 5.6959 5.7295 5.7295 6.3358 6.3358 6.7312 6.7312
7.6629 7.6629 7.6742 7.6742 7.7621 7.7621 8.0842 8.0842
8.8348 8.8348 9.8208 9.8208 9.8718 9.8718 9.9691 9.9691
11.4786 11.4786 16.7028 16.7028
k = 0.0804 0.5000 0.0804 ( 2304 PWs) bands (ev):
-15.1977 -15.1977 -8.1353 -8.1353 -7.1625 -7.1625 -6.9877 -6.9877
-1.6380 -1.6380 0.2592 0.2592 0.3917 0.3917 4.5088 4.5088
5.7065 5.7065 5.7358 5.7358 6.4025 6.4025 6.7552 6.7552
7.6208 7.6208 7.6997 7.6997 7.7397 7.7397 8.1095 8.1095
8.7853 8.7853 9.7513 9.7513 9.8785 9.8785 9.9692 9.9692
11.4382 11.4382 16.6729 16.6729
k = 0.0714 0.5000 0.0714 ( 2304 PWs) bands (ev):
-15.2001 -15.2001 -8.1460 -8.1460 -7.1567 -7.1567 -6.9844 -6.9844
-1.6336 -1.6336 0.2659 0.2659 0.3992 0.3992 4.5172 4.5172
5.7157 5.7157 5.7410 5.7410 6.4700 6.4700 6.7802 6.7802
7.5712 7.5712 7.6431 7.6431 7.8068 7.8068 8.1363 8.1363
8.7357 8.7357 9.6829 9.6829 9.8862 9.8862 9.9708 9.9708
11.4008 11.4008 16.6463 16.6463
k = 0.0625 0.5000 0.0625 ( 2308 PWs) bands (ev):
-15.2023 -15.2023 -8.1556 -8.1556 -7.1514 -7.1514 -6.9815 -6.9815
-1.6300 -1.6300 0.2708 0.2708 0.4066 0.4066 4.5248 4.5248
5.7236 5.7236 5.7454 5.7454 6.5376 6.5376 6.8062 6.8062
7.5237 7.5237 7.5834 7.5834 7.8751 7.8751 8.1640 8.1640
8.6859 8.6859 9.6181 9.6181 9.8933 9.8933 9.9731 9.9731
11.3665 11.3665 16.6227 16.6227
k = 0.0536 0.5000 0.0536 ( 2304 PWs) bands (ev):
-15.2042 -15.2042 -8.1639 -8.1639 -7.1467 -7.1467 -6.9790 -6.9790
-1.6270 -1.6270 0.2743 0.2743 0.4137 0.4137 4.5316 4.5316
5.7302 5.7302 5.7491 5.7491 6.6045 6.6045 6.8331 6.8331
7.4786 7.4786 7.5232 7.5232 7.9424 7.9424 8.1918 8.1918
8.6357 8.6357 9.5583 9.5583 9.8995 9.8995 9.9758 9.9758
11.3359 11.3359 16.6023 16.6023
k = 0.0446 0.5000 0.0446 ( 2308 PWs) bands (ev):
-15.2058 -15.2058 -8.1710 -8.1710 -7.1426 -7.1426 -6.9769 -6.9769
-1.6245 -1.6245 0.2766 0.2766 0.4201 0.4201 4.5374 4.5374
5.7355 5.7355 5.7522 5.7522 6.6695 6.6695 6.8606 6.8606
7.4361 7.4361 7.4634 7.4634 8.0083 8.0083 8.2184 8.2184
8.5849 8.5849 9.5045 9.5045 9.9046 9.9046 9.9787 9.9787
11.3093 11.3093 16.5851 16.5851
k = 0.0357 0.5000 0.0357 ( 2308 PWs) bands (ev):
-15.2071 -15.2071 -8.1768 -8.1768 -7.1393 -7.1393 -6.9751 -6.9751
-1.6226 -1.6226 0.2782 0.2782 0.4257 0.4257 4.5422 4.5422
5.7396 5.7396 5.7548 5.7548 6.7307 6.7307 6.8890 6.8890
7.3934 7.3934 7.4088 7.4088 8.0726 8.0726 8.2429 8.2429
8.5336 8.5336 9.4580 9.4580 9.9087 9.9087 9.9816 9.9816
11.2869 11.2869 16.5710 16.5710
k = 0.0268 0.5000 0.0268 ( 2304 PWs) bands (ev):
-15.2082 -15.2082 -8.1813 -8.1813 -7.1366 -7.1366 -6.9737 -6.9737
-1.6212 -1.6212 0.2792 0.2792 0.4303 0.4303 4.5460 4.5460
5.7426 5.7426 5.7569 5.7569 6.7849 6.7849 6.9187 6.9187
7.3408 7.3408 7.3717 7.3717 8.1350 8.1350 8.2640 8.2640
8.4815 8.4815 9.4199 9.4199 9.9118 9.9118 9.9841 9.9841
11.2693 11.2693 16.5600 16.5600
k = 0.0179 0.5000 0.0179 ( 2296 PWs) bands (ev):
-15.2089 -15.2089 -8.1845 -8.1845 -7.1346 -7.1346 -6.9727 -6.9727
-1.6202 -1.6202 0.2799 0.2799 0.4336 0.4336 4.5487 4.5487
5.7446 5.7446 5.7585 5.7585 6.8273 6.8273 6.9495 6.9495
7.2891 7.2891 7.3460 7.3460 8.1951 8.1951 8.2805 8.2805
8.4286 8.4286 9.3915 9.3915 9.9140 9.9140 9.9861 9.9861
11.2564 11.2564 16.5522 16.5522
k = 0.0089 0.5000 0.0089 ( 2272 PWs) bands (ev):
-15.2094 -15.2094 -8.1865 -8.1865 -7.1334 -7.1334 -6.9721 -6.9721
-1.6197 -1.6197 0.2802 0.2802 0.4357 0.4357 4.5504 4.5504
5.7457 5.7457 5.7596 5.7596 6.8538 6.8538 6.9773 6.9773
7.2487 7.2487 7.3299 7.3299 8.2509 8.2509 8.2927 8.2927
8.3756 8.3756 9.3742 9.3742 9.9153 9.9153 9.9875 9.9875
11.2487 11.2487 16.5475 16.5475
k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev):
-15.2095 -15.2095 -8.1871 -8.1871 -7.1331 -7.1331 -6.9719 -6.9719
-1.6195 -1.6195 0.2803 0.2803 0.4364 0.4364 4.5510 4.5510
5.7461 5.7461 5.7599 5.7599 6.8625 6.8625 6.9896 6.9896
7.2324 7.2324 7.3243 7.3243 8.2801 8.2801 8.3103 8.3103
8.3340 8.3340 9.3683 9.3683 9.9157 9.9157 9.9879 9.9879
11.2461 11.2461 16.5460 16.5460
k = 0.5000 0.5000-0.0000 ( 2296 PWs) bands (ev):
-15.1120 -15.1120 -7.4849 -7.4849 -7.4010 -7.4010 -7.3756 -7.3756
-1.7436 -1.7436 -0.0090 -0.0090 0.3735 0.3735 4.0223 4.0223
4.8642 4.8642 5.0589 5.0589 6.2289 6.2289 6.2428 6.2428
6.5727 6.5727 8.2638 8.2638 8.4104 8.4104 9.0824 9.0824
9.7465 9.7465 9.7815 9.7815 9.8703 9.8703 10.1477 10.1477
13.0539 13.0539 17.3682 17.3682
k = 0.5000 0.5000 0.0125 ( 2296 PWs) bands (ev):
-15.1119 -15.1119 -7.4845 -7.4845 -7.4007 -7.4007 -7.3753 -7.3753
-1.7447 -1.7447 -0.0103 -0.0103 0.3712 0.3712 4.0220 4.0220
4.8642 4.8642 5.0618 5.0618 6.2300 6.2300 6.2433 6.2433
6.5673 6.5673 8.2647 8.2647 8.4109 8.4109 9.0825 9.0825
9.7476 9.7476 9.7823 9.7823 9.8708 9.8708 10.1541 10.1541
13.0539 13.0539 17.3663 17.3663
k = 0.5000 0.5000 0.0250 ( 2296 PWs) bands (ev):
-15.1115 -15.1115 -7.4833 -7.4833 -7.3999 -7.3999 -7.3746 -7.3746
-1.7481 -1.7481 -0.0141 -0.0141 0.3642 0.3642 4.0211 4.0211
4.8643 4.8643 5.0704 5.0704 6.2333 6.2333 6.2449 6.2449
6.5511 6.5511 8.2675 8.2675 8.4121 8.4121 9.0829 9.0829
9.7509 9.7509 9.7845 9.7845 9.8723 9.8723 10.1734 10.1734
13.0540 13.0540 17.3608 17.3608
k = 0.5000 0.5000 0.0375 ( 2296 PWs) bands (ev):
-15.1110 -15.1110 -7.4814 -7.4814 -7.3985 -7.3985 -7.3735 -7.3735
-1.7537 -1.7537 -0.0206 -0.0206 0.3528 0.3528 4.0197 4.0197
4.8644 4.8644 5.0846 5.0846 6.2389 6.2389 6.2474 6.2474
6.5248 6.5248 8.2721 8.2721 8.4143 8.4143 9.0834 9.0834
9.7561 9.7561 9.7882 9.7882 9.8748 9.8748 10.2051 10.2051
13.0540 13.0540 17.3516 17.3516
k = 0.5000 0.5000 0.0500 ( 2304 PWs) bands (ev):
-15.1102 -15.1102 -7.4786 -7.4786 -7.3966 -7.3966 -7.3718 -7.3718
-1.7614 -1.7614 -0.0296 -0.0296 0.3370 0.3370 4.0176 4.0176
4.8646 4.8646 5.1042 5.1042 6.2465 6.2465 6.2509 6.2509
6.4889 6.4889 8.2785 8.2785 8.4173 8.4173 9.0841 9.0841
9.7632 9.7632 9.7934 9.7934 9.8783 9.8783 10.2485 10.2485
13.0541 13.0541 17.3387 17.3387
k = 0.5000 0.5000 0.0625 ( 2304 PWs) bands (ev):
-15.1093 -15.1093 -7.4751 -7.4751 -7.3941 -7.3941 -7.3697 -7.3697
-1.7714 -1.7714 -0.0410 -0.0410 0.3170 0.3170 4.0148 4.0148
4.8648 4.8648 5.1291 5.1291 6.2554 6.2554 6.2560 6.2560
6.4444 6.4444 8.2869 8.2869 8.4214 8.4214 9.0851 9.0851
9.7721 9.7721 9.8000 9.8000 9.8828 9.8828 10.3030 10.3030
13.0541 13.0541 17.3225 17.3225
k = 0.5000 0.5000 0.0750 ( 2296 PWs) bands (ev):
-15.1081 -15.1081 -7.4708 -7.4708 -7.3911 -7.3911 -7.3672 -7.3672
-1.7833 -1.7833 -0.0547 -0.0547 0.2932 0.2932 4.0114 4.0114
4.8650 4.8650 5.1588 5.1588 6.2606 6.2606 6.2673 6.2673
6.3925 6.3925 8.2971 8.2971 8.4266 8.4266 9.0863 9.0863
9.7827 9.7827 9.8081 9.8081 9.8883 9.8883 10.3674 10.3674
13.0542 13.0542 17.3029 17.3029
k = 0.5000 0.5000 0.0875 ( 2304 PWs) bands (ev):
-15.1067 -15.1067 -7.4658 -7.4658 -7.3876 -7.3876 -7.3643 -7.3643
-1.7972 -1.7972 -0.0706 -0.0706 0.2657 0.2657 4.0072 4.0072
4.8652 4.8652 5.1930 5.1930 6.2666 6.2666 6.2794 6.2794
6.3349 6.3349 8.3093 8.3093 8.4329 8.4329 9.0876 9.0876
9.7948 9.7948 9.8175 9.8175 9.8947 9.8947 10.4407 10.4407
13.0542 13.0542 17.2801 17.2801
k = 0.5000 0.5000 0.1000 ( 2308 PWs) bands (ev):
-15.1052 -15.1052 -7.4601 -7.4601 -7.3837 -7.3837 -7.3609 -7.3609
-1.8130 -1.8130 -0.0887 -0.0887 0.2349 0.2349 4.0023 4.0023
4.8655 4.8655 5.2314 5.2314 6.2655 6.2655 6.2733 6.2733
6.2992 6.2992 8.3234 8.3234 8.4405 8.4405 9.0892 9.0892
9.8082 9.8082 9.8281 9.8281 9.9021 9.9021 10.5219 10.5219
13.0544 13.0544 17.2544 17.2544
k = 0.5000 0.5000 0.1125 ( 2308 PWs) bands (ev):
-15.1034 -15.1034 -7.4537 -7.4537 -7.3792 -7.3792 -7.3571 -7.3571
-1.8306 -1.8306 -0.1086 -0.1086 0.2012 0.2012 3.9965 3.9965
4.8659 4.8659 5.2734 5.2734 6.1996 6.1996 6.2806 6.2806
6.3128 6.3128 8.3396 8.3396 8.4496 8.4496 9.0909 9.0909
9.8229 9.8229 9.8399 9.8399 9.9104 9.9104 10.6099 10.6099
13.0545 13.0545 17.2260 17.2260
k = 0.5000 0.5000 0.1250 ( 2324 PWs) bands (ev):
-15.1015 -15.1015 -7.4467 -7.4467 -7.3743 -7.3743 -7.3530 -7.3530
-1.8498 -1.8498 -0.1304 -0.1304 0.1648 0.1648 3.9899 3.9899
4.8662 4.8662 5.3187 5.3187 6.1283 6.1283 6.2882 6.2882
6.3292 6.3292 8.3577 8.3577 8.4601 8.4601 9.0928 9.0928
9.8386 9.8386 9.8528 9.8528 9.9195 9.9195 10.7035 10.7035
13.0546 13.0546 17.1950 17.1950
k = 0.5000 0.5000 0.1375 ( 2308 PWs) bands (ev):
-15.0994 -15.0994 -7.4391 -7.4391 -7.3690 -7.3690 -7.3485 -7.3485
-1.8705 -1.8705 -0.1538 -0.1538 0.1262 0.1262 3.9824 3.9824
4.8666 4.8666 5.3668 5.3668 6.0545 6.0545 6.2963 6.2963
6.3469 6.3469 8.3778 8.3778 8.4723 8.4723 9.0948 9.0948
9.8555 9.8555 9.8669 9.8669 9.9296 9.9296 10.8020 10.8020
13.0548 13.0548 17.1617 17.1617
k = 0.5000 0.5000 0.1500 ( 2308 PWs) bands (ev):
-15.0972 -15.0972 -7.4310 -7.4310 -7.3633 -7.3633 -7.3437 -7.3437
-1.8925 -1.8925 -0.1787 -0.1787 0.0857 0.0857 3.9738 3.9738
4.8671 4.8671 5.4172 5.4172 5.9792 5.9792 6.3048 6.3048
6.3652 6.3652 8.3998 8.3998 8.4862 8.4862 9.0970 9.0970
9.8734 9.8734 9.8819 9.8819 9.9405 9.9405 10.9043 10.9043
13.0550 13.0550 17.1263 17.1263
k = 0.5000 0.5000 0.1625 ( 2300 PWs) bands (ev):
-15.0949 -15.0949 -7.4223 -7.4223 -7.3572 -7.3572 -7.3386 -7.3386
-1.9158 -1.9158 -0.2048 -0.2048 0.0437 0.0437 3.9641 3.9641
4.8675 4.8675 5.4693 5.4693 5.9034 5.9034 6.3135 6.3135
6.3838 6.3838 8.4238 8.4238 8.5020 8.5020 9.0993 9.0993
9.8920 9.8920 9.8978 9.8978 9.9521 9.9521 11.0097 11.0097
13.0551 13.0551 17.0890 17.0890
k = 0.5000 0.5000 0.1750 ( 2300 PWs) bands (ev):
-15.0924 -15.0924 -7.4132 -7.4132 -7.3508 -7.3508 -7.3332 -7.3332
-1.9401 -1.9401 -0.2320 -0.2320 0.0005 0.0005 3.9533 3.9533
4.8679 4.8679 5.5228 5.5228 5.8277 5.8277 6.3223 6.3223
6.4026 6.4026 8.4497 8.4497 8.5195 8.5195 9.1018 9.1018
9.9113 9.9113 9.9145 9.9145 9.9644 9.9644 11.1172 11.1172
13.0553 13.0553 17.0501 17.0501
k = 0.5000 0.5000 0.1875 ( 2308 PWs) bands (ev):
-15.0898 -15.0898 -7.4037 -7.4037 -7.3441 -7.3441 -7.3275 -7.3275
-1.9653 -1.9653 -0.2601 -0.2601 -0.0437 -0.0437 3.9413 3.9413
4.8684 4.8684 5.5771 5.5771 5.7528 5.7528 6.3313 6.3313
6.4212 6.4212 8.4774 8.4774 8.5390 8.5390 9.1043 9.1043
9.9311 9.9311 9.9319 9.9319 9.9773 9.9773 11.2263 11.2263
13.0555 13.0555 17.0099 17.0099
k = 0.5000 0.5000 0.2000 ( 2308 PWs) bands (ev):
-15.0872 -15.0872 -7.3938 -7.3938 -7.3371 -7.3371 -7.3217 -7.3217
-1.9912 -1.9912 -0.2889 -0.2889 -0.0883 -0.0883 3.9280 3.9280
4.8688 4.8688 5.6317 5.6317 5.6793 5.6793 6.3404 6.3404
6.4396 6.4396 8.5068 8.5068 8.5604 8.5604 9.1069 9.1069
9.9499 9.9499 9.9514 9.9514 9.9908 9.9908 11.3363 11.3363
13.0557 13.0557 16.9685 16.9685
k = 0.5000 0.5000 0.2125 ( 2308 PWs) bands (ev):
-15.0844 -15.0844 -7.3836 -7.3836 -7.3300 -7.3300 -7.3157 -7.3157
-2.0177 -2.0177 -0.3182 -0.3182 -0.1332 -0.1332 3.9134 3.9134
4.8693 4.8693 5.6079 5.6079 5.6862 5.6862 6.3495 6.3495
6.4574 6.4574 8.5379 8.5379 8.5837 8.5837 9.1096 9.1096
9.9684 9.9684 9.9720 9.9720 10.0049 10.0049 11.4465 11.4465
13.0558 13.0558 16.9263 16.9263
k = 0.5000 0.5000 0.2250 ( 2316 PWs) bands (ev):
-15.0816 -15.0816 -7.3732 -7.3732 -7.3226 -7.3226 -7.3095 -7.3095
-2.0446 -2.0446 -0.3479 -0.3479 -0.1781 -0.1781 3.8973 3.8973
4.8698 4.8698 5.5389 5.5389 5.7401 5.7401 6.3589 6.3589
6.4746 6.4746 8.5703 8.5703 8.6088 8.6088 9.1124 9.1124
9.9873 9.9873 9.9928 9.9928 10.0194 10.0194 11.5564 11.5564
13.0560 13.0560 16.8833 16.8833
k = 0.5000 0.5000 0.2375 ( 2316 PWs) bands (ev):
-15.0788 -15.0788 -7.3626 -7.3626 -7.3151 -7.3151 -7.3033 -7.3033
-2.0717 -2.0717 -0.3776 -0.3776 -0.2226 -0.2226 3.8800 3.8800
4.8703 4.8703 5.4728 5.4728 5.7929 5.7929 6.3684 6.3684
6.4910 6.4910 8.6041 8.6041 8.6356 8.6356 9.1152 9.1152
10.0065 10.0065 10.0136 10.0136 10.0343 10.0343 11.6656 11.6656
13.0562 13.0562 16.8399 16.8399
k = 0.5000 0.5000 0.2500 ( 2300 PWs) bands (ev):
-15.0760 -15.0760 -7.3519 -7.3519 -7.3076 -7.3076 -7.2969 -7.2969
-2.0989 -2.0989 -0.4074 -0.4074 -0.2666 -0.2666 3.8612 3.8612
4.8709 4.8709 5.4100 5.4100 5.8442 5.8442 6.3783 6.3783
6.5066 6.5066 8.6390 8.6390 8.6640 8.6640 9.1180 9.1180
10.0260 10.0260 10.0345 10.0345 10.0494 10.0494 11.7736 11.7736
13.0565 13.0565 16.7963 16.7963
k = 0.5000 0.5000 0.2625 ( 2308 PWs) bands (ev):
-15.0731 -15.0731 -7.3412 -7.3412 -7.3000 -7.3000 -7.2905 -7.2905
-2.1259 -2.1259 -0.4369 -0.4369 -0.3098 -0.3098 3.8412 3.8412
4.8713 4.8713 5.3507 5.3507 5.8936 5.8936 6.3885 6.3885
6.5211 6.5211 8.6748 8.6748 8.6938 8.6938 9.1208 9.1208
10.0456 10.0456 10.0550 10.0550 10.0647 10.0647 11.8799 11.8799
13.0567 13.0567 16.7527 16.7527
k = 0.5000 0.5000 0.2750 ( 2308 PWs) bands (ev):
-15.0703 -15.0703 -7.3305 -7.3305 -7.2923 -7.2923 -7.2842 -7.2842
-2.1527 -2.1527 -0.4660 -0.4660 -0.3520 -0.3520 3.8199 3.8199
4.8718 4.8718 5.2951 5.2951 5.9405 5.9405 6.3994 6.3994
6.5346 6.5346 8.7112 8.7112 8.7249 8.7249 9.1236 9.1236
10.0652 10.0652 10.0754 10.0754 10.0801 10.0801 11.9839 11.9839
13.0569 13.0569 16.7093 16.7093
k = 0.5000 0.5000 0.2875 ( 2308 PWs) bands (ev):
-15.0675 -15.0675 -7.3199 -7.3199 -7.2848 -7.2848 -7.2779 -7.2779
-2.1791 -2.1791 -0.4946 -0.4946 -0.3929 -0.3929 3.7975 3.7975
4.8723 4.8723 5.2433 5.2433 5.9845 5.9845 6.4109 6.4109
6.5471 6.5471 8.7480 8.7480 8.7569 8.7569 9.1264 9.1264
10.0846 10.0846 10.0954 10.0954 10.0954 10.0954 12.0854 12.0854
13.0571 13.0571 16.6663 16.6663
k = 0.5000 0.5000 0.3000 ( 2308 PWs) bands (ev):
-15.0647 -15.0647 -7.3095 -7.3095 -7.2773 -7.2773 -7.2716 -7.2716
-2.2049 -2.2049 -0.5224 -0.5224 -0.4325 -0.4325 3.7743 3.7743
4.8728 4.8728 5.1954 5.1954 6.0252 6.0252 6.4234 6.4234
6.5585 6.5585 8.7850 8.7850 8.7896 8.7896 9.1292 9.1292
10.1039 10.1039 10.1107 10.1107 10.1148 10.1148 12.1839 12.1839
13.0573 13.0573 16.6240 16.6240
k = 0.5000 0.5000 0.3125 ( 2300 PWs) bands (ev):
-15.0620 -15.0620 -7.2993 -7.2993 -7.2700 -7.2700 -7.2655 -7.2655
-2.2299 -2.2299 -0.5494 -0.5494 -0.4705 -0.4705 3.7503 3.7503
4.8733 4.8733 5.1515 5.1515 6.0623 6.0623 6.4369 6.4369
6.5688 6.5688 8.8218 8.8218 8.8227 8.8227 9.1318 9.1318
10.1229 10.1229 10.1257 10.1257 10.1338 10.1338 12.2790 12.2790
13.0575 13.0575 16.5824 16.5824
k = 0.5000 0.5000 0.3250 ( 2300 PWs) bands (ev):
-15.0594 -15.0594 -7.2894 -7.2894 -7.2629 -7.2629 -7.2595 -7.2595
-2.2540 -2.2540 -0.5753 -0.5753 -0.5067 -0.5067 3.7259 3.7259
4.8737 4.8737 5.1115 5.1115 6.0956 6.0956 6.4515 6.4515
6.5781 6.5781 8.8559 8.8559 8.8582 8.8582 9.1344 9.1344
10.1404 10.1404 10.1414 10.1414 10.1519 10.1519 12.3703 12.3703
13.0577 13.0577 16.5419 16.5419
k = 0.5000 0.5000 0.3375 ( 2308 PWs) bands (ev):
-15.0569 -15.0569 -7.2798 -7.2798 -7.2560 -7.2560 -7.2537 -7.2537
-2.2772 -2.2772 -0.6001 -0.6001 -0.5411 -0.5411 3.7013 3.7013
4.8742 4.8742 5.0752 5.0752 6.1247 6.1247 6.4673 6.4673
6.5864 6.5864 8.8888 8.8888 8.8937 8.8937 9.1369 9.1369
10.1545 10.1545 10.1592 10.1592 10.1692 10.1692 12.4575 12.4575
13.0579 13.0579 16.5027 16.5027
k = 0.5000 0.5000 0.3500 ( 2316 PWs) bands (ev):
-15.0545 -15.0545 -7.2708 -7.2708 -7.2494 -7.2494 -7.2481 -7.2481
-2.2991 -2.2991 -0.6236 -0.6236 -0.5734 -0.5734 3.6769 3.6769
4.8746 4.8746 5.0426 5.0426 6.1499 6.1499 6.4841 6.4841
6.5937 6.5937 8.9212 8.9212 8.9283 8.9283 9.1393 9.1393
10.1682 10.1682 10.1764 10.1764 10.1857 10.1857 12.5401 12.5401
13.0580 13.0580 16.4649 16.4649
k = 0.5000 0.5000 0.3625 ( 2316 PWs) bands (ev):
-15.0523 -15.0523 -7.2623 -7.2623 -7.2432 -7.2432 -7.2427 -7.2427
-2.3198 -2.3198 -0.6456 -0.6456 -0.6036 -0.6036 3.6529 3.6529
4.8750 4.8750 5.0136 5.0136 6.1712 6.1712 6.5016 6.5016
6.6002 6.6002 8.9526 8.9526 8.9614 8.9614 9.1416 9.1416
10.1812 10.1812 10.1928 10.1928 10.2012 10.2012 12.6179 12.6179
13.0582 13.0582 16.4288 16.4288
k = 0.5000 0.5000 0.3750 ( 2308 PWs) bands (ev):
-15.0501 -15.0501 -7.2543 -7.2543 -7.2376 -7.2376 -7.2373 -7.2373
-2.3391 -2.3391 -0.6662 -0.6662 -0.6315 -0.6315 3.6298 3.6298
4.8753 4.8753 4.9879 4.9879 6.1891 6.1891 6.5195 6.5195
6.6059 6.6059 8.9827 8.9827 8.9929 8.9929 9.1438 9.1438
10.1936 10.1936 10.2082 10.2082 10.2157 10.2157 12.6905 12.6905
13.0583 13.0583 16.3945 16.3945
k = 0.5000 0.5000 0.3875 ( 2296 PWs) bands (ev):
-15.0482 -15.0482 -7.2471 -7.2471 -7.2328 -7.2328 -7.2319 -7.2319
-2.3569 -2.3569 -0.6851 -0.6851 -0.6570 -0.6570 3.6078 3.6078
4.8757 4.8757 4.9654 4.9654 6.2037 6.2037 6.5372 6.5372
6.6108 6.6108 9.0112 9.0112 9.0225 9.0225 9.1458 9.1458
10.2050 10.2050 10.2226 10.2226 10.2291 10.2291 12.7576 12.7576
13.0585 13.0585 16.3622 16.3622
k = 0.5000 0.5000 0.4000 ( 2296 PWs) bands (ev):
-15.0464 -15.0464 -7.2406 -7.2406 -7.2282 -7.2282 -7.2269 -7.2269
-2.3731 -2.3731 -0.7022 -0.7022 -0.6801 -0.6801 3.5871 3.5871
4.8760 4.8760 4.9458 4.9458 6.2157 6.2157 6.5544 6.5544
6.6150 6.6150 9.0376 9.0376 9.0498 9.0498 9.1477 9.1477
10.2155 10.2155 10.2358 10.2358 10.2412 10.2412 12.8187 12.8187
13.0586 13.0586 16.3321 16.3321
k = 0.5000 0.5000 0.4125 ( 2296 PWs) bands (ev):
-15.0448 -15.0448 -7.2350 -7.2350 -7.2239 -7.2239 -7.2224 -7.2224
-2.3876 -2.3876 -0.7176 -0.7176 -0.7007 -0.7007 3.5682 3.5682
4.8763 4.8763 4.9290 4.9290 6.2253 6.2253 6.5705 6.5705
6.6185 6.6185 9.0617 9.0617 9.0746 9.0746 9.1495 9.1495
10.2250 10.2250 10.2478 10.2478 10.2521 10.2521 12.8735 12.8735
13.0587 13.0587 16.3045 16.3045
k = 0.5000 0.5000 0.4250 ( 2296 PWs) bands (ev):
-15.0434 -15.0434 -7.2302 -7.2302 -7.2199 -7.2199 -7.2184 -7.2184
-2.4003 -2.4003 -0.7311 -0.7311 -0.7187 -0.7187 3.5513 3.5513
4.8765 4.8765 4.9148 4.9148 6.2329 6.2329 6.5852 6.5852
6.6215 6.6215 9.0832 9.0832 9.0966 9.0966 9.1512 9.1512
10.2334 10.2334 10.2583 10.2583 10.2616 10.2616 12.9217 12.9217
13.0588 13.0588 16.2793 16.2793
k = 0.5000 0.5000 0.4375 ( 2296 PWs) bands (ev):
-15.0422 -15.0422 -7.2263 -7.2263 -7.2162 -7.2162 -7.2150 -7.2150
-2.4112 -2.4112 -0.7426 -0.7426 -0.7340 -0.7340 3.5365 3.5365
4.8767 4.8767 4.9030 4.9030 6.2389 6.2389 6.5981 6.5981
6.6239 6.6239 9.1016 9.1016 9.1156 9.1156 9.1528 9.1528
10.2407 10.2407 10.2674 10.2674 10.2698 10.2698 12.9631 12.9631
13.0589 13.0589 16.2570 16.2570
k = 0.5000 0.5000 0.4500 ( 2300 PWs) bands (ev):
-15.0412 -15.0412 -7.2232 -7.2232 -7.2131 -7.2131 -7.2122 -7.2122
-2.4202 -2.4202 -0.7521 -0.7521 -0.7466 -0.7466 3.5242 3.5242
4.8769 4.8769 4.8936 4.8936 6.2435 6.2435 6.6090 6.6090
6.6258 6.6258 9.1168 9.1168 9.1314 9.1314 9.1544 9.1544
10.2467 10.2467 10.2749 10.2749 10.2765 10.2765 12.9973 12.9973
13.0590 13.0590 16.2377 16.2377
k = 0.5000 0.5000 0.4625 ( 2308 PWs) bands (ev):
-15.0404 -15.0404 -7.2209 -7.2209 -7.2105 -7.2105 -7.2100 -7.2100
-2.4273 -2.4273 -0.7595 -0.7595 -0.7564 -0.7564 3.5144 3.5144
4.8770 4.8770 4.8863 4.8863 6.2468 6.2468 6.6176 6.6176
6.6272 6.6272 9.1283 9.1283 9.1439 9.1439 9.1561 9.1561
10.2514 10.2514 10.2809 10.2809 10.2818 10.2818 13.0242 13.0242
13.0590 13.0590 16.2218 16.2218
k = 0.5000 0.5000 0.4750 ( 2316 PWs) bands (ev):
-15.0398 -15.0398 -7.2192 -7.2192 -7.2086 -7.2086 -7.2084 -7.2084
-2.4323 -2.4323 -0.7648 -0.7648 -0.7634 -0.7634 3.5074 3.5074
4.8771 4.8771 4.8812 4.8812 6.2491 6.2491 6.6239 6.6239
6.6282 6.6282 9.1360 9.1360 9.1530 9.1530 9.1580 9.1580
10.2548 10.2548 10.2851 10.2851 10.2855 10.2855 13.0435 13.0435
13.0590 13.0590 16.2103 16.2135
k = 0.5000 0.5000 0.4875 ( 2320 PWs) bands (ev):
-15.0395 -15.0395 -7.2183 -7.2183 -7.2075 -7.2075 -7.2074 -7.2074
-2.4354 -2.4354 -0.7680 -0.7680 -0.7677 -0.7677 3.5031 3.5031
4.8771 4.8771 4.8781 4.8781 6.2504 6.2504 6.6277 6.6277
6.6287 6.6287 9.1402 9.1402 9.1584 9.1584 9.1596 9.1596
10.2568 10.2568 10.2877 10.2877 10.2878 10.2878 13.0551 13.0551
13.0590 13.0590 16.2032 16.2035
k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev):
-15.0393 -15.0393 -7.2179 -7.2179 -7.2071 -7.2071 -7.2071 -7.2071
-2.4364 -2.4364 -0.7691 -0.7691 -0.7691 -0.7691 3.5016 3.5016
4.8771 4.8771 4.8771 4.8771 6.2509 6.2509 6.6289 6.6289
6.6289 6.6289 9.1415 9.1415 9.1602 9.1602 9.1602 9.1602
10.2575 10.2575 10.2886 10.2886 10.2886 10.2886 13.0590 13.0590
13.0590 13.0590 16.2001 16.2001
Writing output data file BaFeO3.save
init_run : 0.21s CPU 0.36s WALL ( 1 calls)
electrons : 88.90s CPU 90.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 88.90s CPU 90.79s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.04s CPU 0.06s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 307 calls)
cegterg : 83.52s CPU 84.99s WALL ( 427 calls)
Called by sum_band:
Called by *egterg:
h_psi : 33.75s CPU 34.76s WALL ( 7233 calls)
s_psi : 2.55s CPU 2.61s WALL ( 7233 calls)
g_psi : 0.10s CPU 0.10s WALL ( 6499 calls)
cdiaghg : 43.82s CPU 44.38s WALL ( 6806 calls)
cegterg:over : 2.73s CPU 2.88s WALL ( 6499 calls)
cegterg:upda : 2.03s CPU 2.03s WALL ( 6499 calls)
cegterg:last : 1.16s CPU 1.10s WALL ( 1052 calls)
cdiaghg:chol : 2.42s CPU 2.32s WALL ( 6806 calls)
cdiaghg:inve : 1.53s CPU 1.52s WALL ( 6806 calls)
cdiaghg:para : 2.66s CPU 2.60s WALL ( 13612 calls)
Called by h_psi:
h_psi:vloc : 28.34s CPU 29.20s WALL ( 7233 calls)
h_psi:vnl : 5.33s CPU 5.47s WALL ( 7233 calls)
add_vuspsi : 2.66s CPU 2.76s WALL ( 7233 calls)
General routines
calbec : 2.64s CPU 2.69s WALL ( 7233 calls)
fft : 0.01s CPU 0.01s WALL ( 19 calls)
ffts : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 26.18s CPU 27.08s WALL ( 628364 calls)
interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
davcio : 0.14s CPU 0.11s WALL ( 614 calls)
Parallel routines
fft_scatter : 12.95s CPU 13.56s WALL ( 628387 calls)
PWSCF : 1m39.30s CPU 1m50.38s WALL
This run was terminated on: 13:53:10 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=