Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:33:11
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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:
./CsPbI3.save/
file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 48 48 13 2134 2134 309
Max 50 50 15 2137 2137 314
Sum 3489 3489 965 153699 153699 22335
bravais-lattice index = 14
lattice parameter (alat) = 11.6785 a.u.
unit-cell volume = 1592.8025 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 44.00
number of Kohn-Sham states= 52
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.678507 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 Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1281 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for I read from file:
/users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1247 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Cs read from file:
/users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF
MD5 check sum: b26d75608c6aa7e713949ad9f7a49707
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2414 points, 14 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
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
I 7.00 126.90450 I( 1.00)
Cs 9.00 132.90550 Cs( 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= 201 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 2) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0049751
k( 3) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0049751
k( 4) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0049751
k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0049751
k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0049751
k( 7) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0049751
k( 8) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0049751
k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0049751
k( 10) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0049751
k( 11) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0049751
k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0049751
k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0049751
k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0049751
k( 15) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0049751
k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0049751
k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0049751
k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0049751
k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0049751
k( 20) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0049751
k( 21) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0049751
k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0049751
k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0049751
k( 24) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0049751
k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0049751
k( 26) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0049751
k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049751
k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049751
k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0049751
k( 30) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0049751
k( 31) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0049751
k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0049751
k( 33) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0049751
k( 34) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0049751
k( 35) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0049751
k( 36) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0049751
k( 37) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0049751
k( 38) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0049751
k( 39) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0049751
k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0049751
k( 41) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0049751
k( 42) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0049751
k( 43) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0049751
k( 44) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0049751
k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0049751
k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0049751
k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0049751
k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0049751
k( 49) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0049751
k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0049751
k( 51) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0049751
k( 52) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0049751
k( 53) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0049751
k( 54) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049751
k( 55) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049751
k( 56) = ( 0.4861111 0.4861111 -0.0000000), wk = 0.0049751
k( 57) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0049751
k( 58) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0049751
k( 59) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0049751
k( 60) = ( 0.4305556 0.4305556 -0.0000000), wk = 0.0049751
k( 61) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0049751
k( 62) = ( 0.4027778 0.4027778 -0.0000000), wk = 0.0049751
k( 63) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0049751
k( 64) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0049751
k( 65) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0049751
k( 66) = ( 0.3472222 0.3472222 -0.0000000), wk = 0.0049751
k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049751
k( 68) = ( 0.3194444 0.3194444 -0.0000000), wk = 0.0049751
k( 69) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0049751
k( 70) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0049751
k( 71) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0049751
k( 72) = ( 0.2638889 0.2638889 -0.0000000), wk = 0.0049751
k( 73) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0049751
k( 74) = ( 0.2361111 0.2361111 -0.0000000), wk = 0.0049751
k( 75) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0049751
k( 76) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0049751
k( 77) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0049751
k( 78) = ( 0.1805556 0.1805556 -0.0000000), wk = 0.0049751
k( 79) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0049751
k( 80) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0049751
k( 81) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0049751
k( 82) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0049751
k( 83) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0049751
k( 84) = ( 0.0972222 0.0972222 -0.0000000), wk = 0.0049751
k( 85) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0049751
k( 86) = ( 0.0694444 0.0694444 -0.0000000), wk = 0.0049751
k( 87) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0049751
k( 88) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0049751
k( 89) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0049751
k( 90) = ( 0.0138889 0.0138889 -0.0000000), wk = 0.0049751
k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 93) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049751
k( 94) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049751
k( 95) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049751
k( 96) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049751
k( 97) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049751
k( 98) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049751
k( 99) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049751
k( 100) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049751
k( 101) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049751
k( 102) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049751
k( 103) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049751
k( 104) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049751
k( 105) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049751
k( 106) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049751
k( 107) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049751
k( 108) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049751
k( 109) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049751
k( 110) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049751
k( 111) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049751
k( 112) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049751
k( 113) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049751
k( 114) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049751
k( 115) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049751
k( 116) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049751
k( 117) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049751
k( 118) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049751
k( 119) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049751
k( 120) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049751
k( 121) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049751
k( 122) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049751
k( 123) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049751
k( 124) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049751
k( 125) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049751
k( 126) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049751
k( 127) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049751
k( 128) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049751
k( 129) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049751
k( 130) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049751
k( 131) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049751
k( 132) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049751
k( 133) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049751
k( 134) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049751
k( 135) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049751
k( 136) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049751
k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
k( 139) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0049751
k( 140) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0049751
k( 141) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0049751
k( 142) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0049751
k( 143) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0049751
k( 144) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0049751
k( 145) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0049751
k( 146) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0049751
k( 147) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0049751
k( 148) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0049751
k( 149) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0049751
k( 150) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0049751
k( 151) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0049751
k( 152) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0049751
k( 153) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0049751
k( 154) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0049751
k( 155) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0049751
k( 156) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0049751
k( 157) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0049751
k( 158) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0049751
k( 159) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0049751
k( 160) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0049751
k( 161) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0049751
k( 162) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0049751
k( 163) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0049751
k( 164) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0049751
k( 165) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0049751
k( 166) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0049751
k( 167) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0049751
k( 168) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0049751
k( 169) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0049751
k( 170) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0049751
k( 171) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0049751
k( 172) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0049751
k( 173) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0049751
k( 174) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0049751
k( 175) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0049751
k( 176) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049751
k( 177) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049751
k( 178) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049751
k( 179) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049751
k( 180) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049751
k( 181) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049751
k( 182) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049751
k( 183) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049751
k( 184) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049751
k( 185) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049751
k( 186) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049751
k( 187) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049751
k( 188) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049751
k( 189) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049751
k( 190) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049751
k( 191) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049751
k( 192) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049751
k( 193) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049751
k( 194) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049751
k( 195) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049751
k( 196) = ( 0.5000000 0.5000000 0.4038461), wk = 0.0049751
k( 197) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049751
k( 198) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049751
k( 199) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049751
k( 200) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049751
k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 2) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0049751
k( 3) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0049751
k( 4) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0049751
k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0049751
k( 6) = ( 0.0000000 0.0961538 0.0000000), wk = 0.0049751
k( 7) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0049751
k( 8) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0049751
k( 9) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0049751
k( 10) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0049751
k( 11) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0049751
k( 12) = ( 0.0000000 0.2115385 0.0000000), wk = 0.0049751
k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0049751
k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0049751
k( 15) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0049751
k( 16) = ( 0.0000000 0.2884615 0.0000000), wk = 0.0049751
k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0049751
k( 18) = ( 0.0000000 0.3269231 0.0000000), wk = 0.0049751
k( 19) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0049751
k( 20) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0049751
k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0049751
k( 22) = ( 0.0000000 0.4038462 0.0000000), wk = 0.0049751
k( 23) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0049751
k( 24) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0049751
k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0049751
k( 26) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0049751
k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049751
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049751
k( 29) = ( 0.0192308 0.5000000 0.0000000), wk = 0.0049751
k( 30) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0049751
k( 31) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0049751
k( 32) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0049751
k( 33) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0049751
k( 34) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0049751
k( 35) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0049751
k( 36) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0049751
k( 37) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0049751
k( 38) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0049751
k( 39) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0049751
k( 40) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0049751
k( 41) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0049751
k( 42) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0049751
k( 43) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0049751
k( 44) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0049751
k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0049751
k( 46) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0049751
k( 47) = ( 0.3653846 0.5000000 0.0000000), wk = 0.0049751
k( 48) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0049751
k( 49) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0049751
k( 50) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0049751
k( 51) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0049751
k( 52) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0049751
k( 53) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0049751
k( 54) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049751
k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049751
k( 56) = ( 0.4861111 0.4861111 0.0000000), wk = 0.0049751
k( 57) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0049751
k( 58) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0049751
k( 59) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0049751
k( 60) = ( 0.4305556 0.4305556 0.0000000), wk = 0.0049751
k( 61) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0049751
k( 62) = ( 0.4027778 0.4027778 0.0000000), wk = 0.0049751
k( 63) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0049751
k( 64) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0049751
k( 65) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0049751
k( 66) = ( 0.3472222 0.3472222 0.0000000), wk = 0.0049751
k( 67) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049751
k( 68) = ( 0.3194444 0.3194444 0.0000000), wk = 0.0049751
k( 69) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0049751
k( 70) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0049751
k( 71) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0049751
k( 72) = ( 0.2638889 0.2638889 0.0000000), wk = 0.0049751
k( 73) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0049751
k( 74) = ( 0.2361111 0.2361111 0.0000000), wk = 0.0049751
k( 75) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0049751
k( 76) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0049751
k( 77) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0049751
k( 78) = ( 0.1805556 0.1805556 0.0000000), wk = 0.0049751
k( 79) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0049751
k( 80) = ( 0.1527778 0.1527778 -0.0000000), wk = 0.0049751
k( 81) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0049751
k( 82) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0049751
k( 83) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0049751
k( 84) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0049751
k( 85) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0049751
k( 86) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0049751
k( 87) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0049751
k( 88) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0049751
k( 89) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0049751
k( 90) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0049751
k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049751
k( 93) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0049751
k( 94) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0049751
k( 95) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0049751
k( 96) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0049751
k( 97) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0049751
k( 98) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0049751
k( 99) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0049751
k( 100) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0049751
k( 101) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0049751
k( 102) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0049751
k( 103) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0049751
k( 104) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0049751
k( 105) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0049751
k( 106) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0049751
k( 107) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0049751
k( 108) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0049751
k( 109) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0049751
k( 110) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0049751
k( 111) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0049751
k( 112) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0049751
k( 113) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0049751
k( 114) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0049751
k( 115) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0049751
k( 116) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0049751
k( 117) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0049751
k( 118) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0049751
k( 119) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0049751
k( 120) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0049751
k( 121) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0049751
k( 122) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0049751
k( 123) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0049751
k( 124) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0049751
k( 125) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0049751
k( 126) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0049751
k( 127) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0049751
k( 128) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0049751
k( 129) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0049751
k( 130) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0049751
k( 131) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0049751
k( 132) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0049751
k( 133) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0049751
k( 134) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0049751
k( 135) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0049751
k( 136) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0049751
k( 137) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
k( 139) = ( 0.4861111 0.5000000 0.4861111), wk = 0.0049751
k( 140) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0049751
k( 141) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0049751
k( 142) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0049751
k( 143) = ( 0.4305556 0.5000000 0.4305556), wk = 0.0049751
k( 144) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0049751
k( 145) = ( 0.4027778 0.5000000 0.4027778), wk = 0.0049751
k( 146) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0049751
k( 147) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0049751
k( 148) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0049751
k( 149) = ( 0.3472222 0.5000000 0.3472222), wk = 0.0049751
k( 150) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0049751
k( 151) = ( 0.3194444 0.5000000 0.3194444), wk = 0.0049751
k( 152) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0049751
k( 153) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0049751
k( 154) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0049751
k( 155) = ( 0.2638889 0.5000000 0.2638889), wk = 0.0049751
k( 156) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0049751
k( 157) = ( 0.2361111 0.5000000 0.2361111), wk = 0.0049751
k( 158) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0049751
k( 159) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0049751
k( 160) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0049751
k( 161) = ( 0.1805556 0.5000000 0.1805556), wk = 0.0049751
k( 162) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0049751
k( 163) = ( 0.1527778 0.5000000 0.1527778), wk = 0.0049751
k( 164) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0049751
k( 165) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0049751
k( 166) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0049751
k( 167) = ( 0.0972222 0.5000000 0.0972222), wk = 0.0049751
k( 168) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0049751
k( 169) = ( 0.0694444 0.5000000 0.0694444), wk = 0.0049751
k( 170) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0049751
k( 171) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0049751
k( 172) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0049751
k( 173) = ( 0.0138889 0.5000000 0.0138889), wk = 0.0049751
k( 174) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0049751
k( 175) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0049751
k( 176) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0049751
k( 177) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0049751
k( 178) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0049751
k( 179) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0049751
k( 180) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0049751
k( 181) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0049751
k( 182) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0049751
k( 183) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0049751
k( 184) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0049751
k( 185) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0049751
k( 186) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0049751
k( 187) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0049751
k( 188) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0049751
k( 189) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0049751
k( 190) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0049751
k( 191) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0049751
k( 192) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0049751
k( 193) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0049751
k( 194) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0049751
k( 195) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0049751
k( 196) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0049751
k( 197) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0049751
k( 198) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0049751
k( 199) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0049751
k( 200) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0049751
k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049751
Dense grid: 153699 G-vectors FFT dimensions: ( 72, 72, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.43 Mb ( 536, 52)
NL pseudopotentials 0.81 Mb ( 268, 198)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.02 Mb ( 2136)
G-vector shells 0.00 Mb ( 589)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.70 Mb ( 536, 208)
Each subspace H/S matrix 0.02 Mb ( 34, 34)
Each <psi_i|beta_j> matrix 0.31 Mb ( 198, 2, 52)
The potential is recalculated from file :
./CsPbI3.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 4.1 secs
Computing kpt #: 2
total cpu time spent up to now is 6.8 secs
Computing kpt #: 3
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 9.8 secs
Computing kpt #: 4
total cpu time spent up to now is 12.7 secs
Computing kpt #: 5
total cpu time spent up to now is 14.3 secs
Computing kpt #: 6
total cpu time spent up to now is 15.6 secs
Computing kpt #: 7
total cpu time spent up to now is 17.2 secs
Computing kpt #: 8
total cpu time spent up to now is 19.3 secs
Computing kpt #: 9
total cpu time spent up to now is 22.3 secs
Computing kpt #: 10
total cpu time spent up to now is 23.6 secs
Computing kpt #: 11
total cpu time spent up to now is 24.9 secs
Computing kpt #: 12
total cpu time spent up to now is 26.1 secs
Computing kpt #: 13
total cpu time spent up to now is 27.6 secs
Computing kpt #: 14
total cpu time spent up to now is 28.8 secs
Computing kpt #: 15
total cpu time spent up to now is 30.3 secs
Computing kpt #: 16
total cpu time spent up to now is 31.9 secs
Computing kpt #: 17
total cpu time spent up to now is 33.3 secs
Computing kpt #: 18
total cpu time spent up to now is 35.0 secs
Computing kpt #: 19
total cpu time spent up to now is 37.2 secs
Computing kpt #: 20
total cpu time spent up to now is 39.2 secs
Computing kpt #: 21
total cpu time spent up to now is 41.4 secs
Computing kpt #: 22
total cpu time spent up to now is 43.5 secs
Computing kpt #: 23
total cpu time spent up to now is 45.5 secs
Computing kpt #: 24
total cpu time spent up to now is 47.3 secs
Computing kpt #: 25
total cpu time spent up to now is 49.0 secs
Computing kpt #: 26
total cpu time spent up to now is 51.1 secs
Computing kpt #: 27
total cpu time spent up to now is 53.1 secs
Computing kpt #: 28
total cpu time spent up to now is 55.1 secs
Computing kpt #: 29
total cpu time spent up to now is 57.1 secs
Computing kpt #: 30
total cpu time spent up to now is 59.2 secs
Computing kpt #: 31
total cpu time spent up to now is 61.3 secs
Computing kpt #: 32
total cpu time spent up to now is 63.7 secs
Computing kpt #: 33
total cpu time spent up to now is 66.4 secs
Computing kpt #: 34
total cpu time spent up to now is 68.6 secs
Computing kpt #: 35
total cpu time spent up to now is 70.4 secs
Computing kpt #: 36
total cpu time spent up to now is 72.2 secs
Computing kpt #: 37
total cpu time spent up to now is 74.0 secs
Computing kpt #: 38
total cpu time spent up to now is 75.9 secs
Computing kpt #: 39
total cpu time spent up to now is 77.7 secs
Computing kpt #: 40
total cpu time spent up to now is 79.7 secs
Computing kpt #: 41
total cpu time spent up to now is 81.7 secs
Computing kpt #: 42
total cpu time spent up to now is 83.8 secs
Computing kpt #: 43
total cpu time spent up to now is 85.8 secs
Computing kpt #: 44
total cpu time spent up to now is 87.8 secs
Computing kpt #: 45
total cpu time spent up to now is 89.2 secs
Computing kpt #: 46
total cpu time spent up to now is 90.6 secs
Computing kpt #: 47
total cpu time spent up to now is 92.1 secs
Computing kpt #: 48
total cpu time spent up to now is 93.4 secs
Computing kpt #: 49
total cpu time spent up to now is 94.8 secs
Computing kpt #: 50
total cpu time spent up to now is 96.1 secs
Computing kpt #: 51
total cpu time spent up to now is 97.5 secs
Computing kpt #: 52
total cpu time spent up to now is 98.8 secs
Computing kpt #: 53
total cpu time spent up to now is 100.1 secs
Computing kpt #: 54
total cpu time spent up to now is 101.7 secs
Computing kpt #: 55
total cpu time spent up to now is 103.4 secs
Computing kpt #: 56
total cpu time spent up to now is 104.6 secs
Computing kpt #: 57
total cpu time spent up to now is 106.0 secs
Computing kpt #: 58
total cpu time spent up to now is 107.3 secs
Computing kpt #: 59
total cpu time spent up to now is 108.5 secs
Computing kpt #: 60
total cpu time spent up to now is 109.8 secs
Computing kpt #: 61
total cpu time spent up to now is 111.0 secs
Computing kpt #: 62
total cpu time spent up to now is 112.4 secs
Computing kpt #: 63
total cpu time spent up to now is 113.7 secs
Computing kpt #: 64
total cpu time spent up to now is 115.1 secs
Computing kpt #: 65
total cpu time spent up to now is 116.6 secs
Computing kpt #: 66
total cpu time spent up to now is 118.1 secs
Computing kpt #: 67
total cpu time spent up to now is 119.4 secs
Computing kpt #: 68
total cpu time spent up to now is 120.8 secs
Computing kpt #: 69
total cpu time spent up to now is 122.2 secs
Computing kpt #: 70
total cpu time spent up to now is 123.5 secs
Computing kpt #: 71
total cpu time spent up to now is 124.9 secs
Computing kpt #: 72
total cpu time spent up to now is 126.3 secs
Computing kpt #: 73
total cpu time spent up to now is 127.6 secs
Computing kpt #: 74
total cpu time spent up to now is 129.0 secs
Computing kpt #: 75
total cpu time spent up to now is 130.4 secs
Computing kpt #: 76
total cpu time spent up to now is 131.8 secs
Computing kpt #: 77
total cpu time spent up to now is 133.1 secs
Computing kpt #: 78
total cpu time spent up to now is 134.5 secs
Computing kpt #: 79
total cpu time spent up to now is 135.9 secs
Computing kpt #: 80
total cpu time spent up to now is 137.2 secs
Computing kpt #: 81
total cpu time spent up to now is 138.6 secs
Computing kpt #: 82
total cpu time spent up to now is 140.2 secs
Computing kpt #: 83
total cpu time spent up to now is 141.5 secs
Computing kpt #: 84
total cpu time spent up to now is 142.8 secs
Computing kpt #: 85
total cpu time spent up to now is 144.1 secs
Computing kpt #: 86
total cpu time spent up to now is 145.5 secs
Computing kpt #: 87
total cpu time spent up to now is 148.0 secs
Computing kpt #: 88
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 151.1 secs
Computing kpt #: 89
total cpu time spent up to now is 153.4 secs
Computing kpt #: 90
total cpu time spent up to now is 154.7 secs
Computing kpt #: 91
total cpu time spent up to now is 156.0 secs
Computing kpt #: 92
total cpu time spent up to now is 157.2 secs
Computing kpt #: 93
total cpu time spent up to now is 158.5 secs
Computing kpt #: 94
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 161.6 secs
Computing kpt #: 95
total cpu time spent up to now is 163.6 secs
Computing kpt #: 96
total cpu time spent up to now is 164.9 secs
Computing kpt #: 97
total cpu time spent up to now is 166.2 secs
Computing kpt #: 98
total cpu time spent up to now is 167.5 secs
Computing kpt #: 99
total cpu time spent up to now is 168.8 secs
Computing kpt #: 100
total cpu time spent up to now is 170.1 secs
Computing kpt #: 101
total cpu time spent up to now is 171.4 secs
Computing kpt #: 102
total cpu time spent up to now is 172.6 secs
Computing kpt #: 103
total cpu time spent up to now is 173.9 secs
Computing kpt #: 104
total cpu time spent up to now is 175.2 secs
Computing kpt #: 105
total cpu time spent up to now is 176.5 secs
Computing kpt #: 106
total cpu time spent up to now is 177.8 secs
Computing kpt #: 107
total cpu time spent up to now is 179.1 secs
Computing kpt #: 108
total cpu time spent up to now is 180.5 secs
Computing kpt #: 109
total cpu time spent up to now is 181.8 secs
Computing kpt #: 110
total cpu time spent up to now is 183.1 secs
Computing kpt #: 111
total cpu time spent up to now is 184.5 secs
Computing kpt #: 112
total cpu time spent up to now is 185.8 secs
Computing kpt #: 113
total cpu time spent up to now is 187.0 secs
Computing kpt #: 114
total cpu time spent up to now is 188.2 secs
Computing kpt #: 115
total cpu time spent up to now is 189.4 secs
Computing kpt #: 116
total cpu time spent up to now is 190.6 secs
Computing kpt #: 117
total cpu time spent up to now is 191.6 secs
Computing kpt #: 118
total cpu time spent up to now is 193.0 secs
Computing kpt #: 119
total cpu time spent up to now is 194.2 secs
Computing kpt #: 120
total cpu time spent up to now is 195.4 secs
Computing kpt #: 121
total cpu time spent up to now is 196.4 secs
Computing kpt #: 122
total cpu time spent up to now is 197.4 secs
Computing kpt #: 123
total cpu time spent up to now is 198.4 secs
Computing kpt #: 124
total cpu time spent up to now is 199.4 secs
Computing kpt #: 125
total cpu time spent up to now is 200.4 secs
Computing kpt #: 126
total cpu time spent up to now is 201.4 secs
Computing kpt #: 127
total cpu time spent up to now is 202.4 secs
Computing kpt #: 128
total cpu time spent up to now is 203.4 secs
Computing kpt #: 129
total cpu time spent up to now is 204.4 secs
Computing kpt #: 130
total cpu time spent up to now is 205.4 secs
Computing kpt #: 131
total cpu time spent up to now is 206.3 secs
Computing kpt #: 132
total cpu time spent up to now is 207.2 secs
Computing kpt #: 133
total cpu time spent up to now is 208.1 secs
Computing kpt #: 134
total cpu time spent up to now is 209.0 secs
Computing kpt #: 135
total cpu time spent up to now is 209.8 secs
Computing kpt #: 136
total cpu time spent up to now is 210.7 secs
Computing kpt #: 137
total cpu time spent up to now is 211.6 secs
Computing kpt #: 138
total cpu time spent up to now is 212.4 secs
Computing kpt #: 139
total cpu time spent up to now is 213.3 secs
Computing kpt #: 140
total cpu time spent up to now is 214.2 secs
Computing kpt #: 141
total cpu time spent up to now is 215.0 secs
Computing kpt #: 142
total cpu time spent up to now is 216.1 secs
Computing kpt #: 143
total cpu time spent up to now is 217.0 secs
Computing kpt #: 144
total cpu time spent up to now is 217.9 secs
Computing kpt #: 145
total cpu time spent up to now is 218.9 secs
Computing kpt #: 146
total cpu time spent up to now is 219.8 secs
Computing kpt #: 147
total cpu time spent up to now is 220.8 secs
Computing kpt #: 148
total cpu time spent up to now is 221.8 secs
Computing kpt #: 149
total cpu time spent up to now is 222.8 secs
Computing kpt #: 150
total cpu time spent up to now is 223.8 secs
Computing kpt #: 151
total cpu time spent up to now is 224.8 secs
Computing kpt #: 152
total cpu time spent up to now is 225.8 secs
Computing kpt #: 153
total cpu time spent up to now is 226.8 secs
Computing kpt #: 154
total cpu time spent up to now is 228.0 secs
Computing kpt #: 155
total cpu time spent up to now is 229.0 secs
Computing kpt #: 156
total cpu time spent up to now is 230.1 secs
Computing kpt #: 157
total cpu time spent up to now is 231.4 secs
Computing kpt #: 158
total cpu time spent up to now is 232.5 secs
Computing kpt #: 159
total cpu time spent up to now is 233.5 secs
Computing kpt #: 160
total cpu time spent up to now is 234.6 secs
Computing kpt #: 161
total cpu time spent up to now is 235.6 secs
Computing kpt #: 162
total cpu time spent up to now is 236.9 secs
Computing kpt #: 163
total cpu time spent up to now is 238.1 secs
Computing kpt #: 164
total cpu time spent up to now is 239.3 secs
Computing kpt #: 165
total cpu time spent up to now is 240.6 secs
Computing kpt #: 166
total cpu time spent up to now is 241.9 secs
Computing kpt #: 167
total cpu time spent up to now is 243.3 secs
Computing kpt #: 168
total cpu time spent up to now is 244.6 secs
Computing kpt #: 169
total cpu time spent up to now is 246.0 secs
Computing kpt #: 170
total cpu time spent up to now is 247.7 secs
Computing kpt #: 171
total cpu time spent up to now is 249.3 secs
Computing kpt #: 172
total cpu time spent up to now is 251.0 secs
Computing kpt #: 173
total cpu time spent up to now is 252.6 secs
Computing kpt #: 174
total cpu time spent up to now is 254.7 secs
Computing kpt #: 175
total cpu time spent up to now is 256.3 secs
Computing kpt #: 176
total cpu time spent up to now is 257.6 secs
Computing kpt #: 177
total cpu time spent up to now is 258.8 secs
Computing kpt #: 178
total cpu time spent up to now is 260.0 secs
Computing kpt #: 179
total cpu time spent up to now is 261.2 secs
Computing kpt #: 180
total cpu time spent up to now is 263.0 secs
Computing kpt #: 181
total cpu time spent up to now is 264.2 secs
Computing kpt #: 182
total cpu time spent up to now is 265.4 secs
Computing kpt #: 183
total cpu time spent up to now is 266.5 secs
Computing kpt #: 184
total cpu time spent up to now is 267.5 secs
Computing kpt #: 185
total cpu time spent up to now is 268.6 secs
Computing kpt #: 186
total cpu time spent up to now is 269.6 secs
Computing kpt #: 187
total cpu time spent up to now is 270.6 secs
Computing kpt #: 188
total cpu time spent up to now is 271.6 secs
Computing kpt #: 189
total cpu time spent up to now is 272.5 secs
Computing kpt #: 190
total cpu time spent up to now is 273.5 secs
Computing kpt #: 191
total cpu time spent up to now is 274.5 secs
Computing kpt #: 192
total cpu time spent up to now is 275.4 secs
Computing kpt #: 193
total cpu time spent up to now is 276.3 secs
Computing kpt #: 194
total cpu time spent up to now is 277.3 secs
Computing kpt #: 195
total cpu time spent up to now is 278.2 secs
Computing kpt #: 196
total cpu time spent up to now is 279.1 secs
Computing kpt #: 197
total cpu time spent up to now is 280.0 secs
Computing kpt #: 198
total cpu time spent up to now is 280.9 secs
Computing kpt #: 199
total cpu time spent up to now is 281.8 secs
Computing kpt #: 200
total cpu time spent up to now is 282.7 secs
Computing kpt #: 201
total cpu time spent up to now is 283.5 secs
ethr = 2.27E-08, avg # of iterations = 33.5
total cpu time spent up to now is 283.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 19309 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1167 -14.1167 -11.6044 -11.6044
-11.6044 -11.6044 -11.5266 -11.5266 -8.7686 -8.7686 -7.8046 -7.8046
-7.8046 -7.8046 -5.1289 -5.1289 -3.6728 -3.6728 -3.6728 -3.6728
-2.8247 -2.8247 -0.2750 -0.2750 -0.1399 -0.1399 -0.1399 -0.1399
1.7725 1.7725 2.1538 2.1538 2.1538 2.1538 2.5906 2.5906
2.7995 2.7995 2.7995 2.7995 6.9023 6.9023 7.6357 7.6357
7.6357 7.6357 8.0867 8.0867
k = 0.0000 0.0192-0.0000 ( 19293 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1166 -14.1166 -11.6044 -11.6044
-11.6043 -11.6043 -11.5266 -11.5266 -8.7681 -8.7681 -7.8055 -7.8055
-7.8046 -7.8046 -5.1289 -5.1289 -3.6728 -3.6728 -3.6727 -3.6727
-2.8287 -2.8287 -0.2721 -0.2721 -0.1397 -0.1397 -0.1349 -0.1349
1.7720 1.7720 2.1532 2.1532 2.1535 2.1535 2.5899 2.5899
2.7987 2.7987 2.7987 2.7987 6.9064 6.9064 7.6380 7.6380
7.6390 7.6390 8.0895 8.0898
k = 0.0000 0.0385-0.0000 ( 19301 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1166 -14.1166 -11.6044 -11.6044
-11.6041 -11.6041 -11.5266 -11.5266 -8.7663 -8.7663 -7.8082 -7.8082
-7.8046 -7.8046 -5.1287 -5.1287 -3.6726 -3.6726 -3.6725 -3.6725
-2.8405 -2.8405 -0.2646 -0.2646 -0.1390 -0.1390 -0.1189 -0.1189
1.7704 1.7704 2.1512 2.1512 2.1525 2.1525 2.5878 2.5878
2.7962 2.7962 2.7962 2.7962 6.9185 6.9185 7.6447 7.6447
7.6488 7.6488 8.0938 8.0944
k = 0.0000 0.0577-0.0000 ( 19281 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1165 -14.1165 -11.6044 -11.6044
-11.6037 -11.6037 -11.5266 -11.5266 -8.7634 -8.7634 -7.8127 -7.8127
-7.8045 -7.8045 -5.1285 -5.1285 -3.6724 -3.6724 -3.6721 -3.6721
-2.8596 -2.8596 -0.2545 -0.2545 -0.1379 -0.1379 -0.0904 -0.0904
1.7678 1.7678 2.1481 2.1481 2.1509 2.1509 2.5843 2.5843
2.7921 2.7921 2.7922 2.7922 6.9386 6.9386 7.6559 7.6559
7.6650 7.6650 8.1020 8.1020
k = 0.0000 0.0769-0.0000 ( 19293 PWs) bands (ev):
-16.3918 -16.3918 -14.1167 -14.1167 -14.1164 -14.1164 -11.6044 -11.6044
-11.6032 -11.6032 -11.5267 -11.5267 -8.7594 -8.7594 -7.8188 -7.8188
-7.8045 -7.8045 -5.1283 -5.1283 -3.6721 -3.6721 -3.6715 -3.6715
-2.8851 -2.8851 -0.2442 -0.2442 -0.1363 -0.1363 -0.0481 -0.0481
1.7643 1.7643 2.1439 2.1439 2.1488 2.1488 2.5794 2.5794
2.7864 2.7864 2.7868 2.7868 6.9665 6.9665 7.6715 7.6715
7.6875 7.6875 8.1124 8.1124
k = 0.0000 0.0962-0.0000 ( 19305 PWs) bands (ev):
-16.3918 -16.3918 -14.1167 -14.1167 -14.1163 -14.1163 -11.6044 -11.6044
-11.6026 -11.6026 -11.5267 -11.5267 -8.7542 -8.7542 -7.8267 -7.8267
-7.8044 -7.8044 -5.1279 -5.1279 -3.6717 -3.6717 -3.6708 -3.6708
-2.9163 -2.9163 -0.2347 -0.2347 -0.1343 -0.1343 0.0078 0.0078
1.7597 1.7597 2.1388 2.1388 2.1460 2.1460 2.5733 2.5733
2.7794 2.7794 2.7802 2.7802 7.0020 7.0020 7.6914 7.6914
7.7162 7.7162 8.1247 8.1247
k = 0.0000 0.1154-0.0000 ( 19265 PWs) bands (ev):
-16.3918 -16.3918 -14.1167 -14.1167 -14.1162 -14.1162 -11.6044 -11.6044
-11.6019 -11.6019 -11.5267 -11.5267 -8.7479 -8.7479 -7.8362 -7.8362
-7.8042 -7.8042 -5.1275 -5.1275 -3.6712 -3.6712 -3.6699 -3.6699
-2.9519 -2.9519 -0.2258 -0.2258 -0.1319 -0.1319 0.0758 0.0758
1.7543 1.7543 2.1331 2.1331 2.1429 2.1429 2.5659 2.5659
2.7711 2.7711 2.7728 2.7728 7.0447 7.0447 7.7154 7.7154
7.7507 7.7507 8.1389 8.1389
k = 0.0000 0.1346-0.0000 ( 19257 PWs) bands (ev):
-16.3918 -16.3918 -14.1167 -14.1167 -14.1160 -14.1160 -11.6044 -11.6044
-11.6010 -11.6010 -11.5267 -11.5267 -8.7405 -8.7405 -7.8473 -7.8473
-7.8041 -7.8041 -5.1271 -5.1271 -3.6707 -3.6707 -3.6690 -3.6690
-2.9910 -2.9910 -0.2174 -0.2174 -0.1292 -0.1292 0.1541 0.1541
1.7480 1.7480 2.1270 2.1270 2.1393 2.1393 2.5574 2.5574
2.7617 2.7617 2.7648 2.7648 7.0944 7.0944 7.7432 7.7432
7.7909 7.7909 8.1551 8.1551
k = 0.0000 0.1538-0.0000 ( 19261 PWs) bands (ev):
-16.3917 -16.3917 -14.1167 -14.1167 -14.1158 -14.1158 -11.6044 -11.6044
-11.6001 -11.6001 -11.5268 -11.5268 -8.7320 -8.7320 -7.8599 -7.8599
-7.8039 -7.8039 -5.1266 -5.1266 -3.6700 -3.6700 -3.6680 -3.6680
-3.0324 -3.0324 -0.2091 -0.2091 -0.1261 -0.1261 0.2408 0.2408
1.7410 1.7410 2.1210 2.1210 2.1354 2.1354 2.5477 2.5477
2.7514 2.7514 2.7566 2.7566 7.1505 7.1505 7.7743 7.7743
7.8363 7.8363 8.1734 8.1735
k = 0.0000 0.1731-0.0000 ( 19257 PWs) bands (ev):
-16.3917 -16.3917 -14.1167 -14.1167 -14.1156 -14.1156 -11.6044 -11.6044
-11.5991 -11.5991 -11.5268 -11.5268 -8.7225 -8.7225 -7.8739 -7.8739
-7.8038 -7.8038 -5.1261 -5.1261 -3.6694 -3.6694 -3.6670 -3.6670
-3.0753 -3.0753 -0.2008 -0.2008 -0.1228 -0.1228 0.3340 0.3340
1.7332 1.7332 2.1155 2.1155 2.1313 2.1313 2.5371 2.5371
2.7403 2.7403 2.7487 2.7487 7.2126 7.2126 7.8070 7.8070
7.8866 7.8866 8.1104 8.1104
k = 0.0000 0.1923-0.0000 ( 19269 PWs) bands (ev):
-16.3917 -16.3917 -14.1167 -14.1167 -14.1153 -14.1153 -11.6044 -11.6044
-11.5980 -11.5980 -11.5269 -11.5269 -8.7120 -8.7120 -7.8891 -7.8891
-7.8036 -7.8036 -5.1255 -5.1255 -3.6687 -3.6687 -3.6659 -3.6659
-3.1188 -3.1188 -0.1924 -0.1924 -0.1192 -0.1192 0.4319 0.4319
1.7249 1.7249 2.1109 2.1109 2.1270 2.1270 2.5257 2.5257
2.7287 2.7287 2.7416 2.7416 7.2801 7.2801 7.8348 7.8348
7.9413 7.9413 8.0107 8.0107
k = 0.0000 0.2115-0.0000 ( 19269 PWs) bands (ev):
-16.3916 -16.3916 -14.1167 -14.1167 -14.1151 -14.1151 -11.6044 -11.6044
-11.5968 -11.5968 -11.5269 -11.5269 -8.7005 -8.7005 -7.9056 -7.9056
-7.8034 -7.8034 -5.1249 -5.1249 -3.6679 -3.6679 -3.6649 -3.6649
-3.1621 -3.1621 -0.1838 -0.1838 -0.1154 -0.1154 0.5326 0.5326
1.7160 1.7160 2.1079 2.1079 2.1227 2.1227 2.5134 2.5134
2.7168 2.7168 2.7357 2.7357 7.3518 7.3518 7.8111 7.8111
7.9467 7.9467 8.0000 8.0000
k = 0.0000 0.2308-0.0000 ( 19277 PWs) bands (ev):
-16.3916 -16.3916 -14.1167 -14.1167 -14.1149 -14.1149 -11.6044 -11.6044
-11.5957 -11.5957 -11.5269 -11.5269 -8.6882 -8.6882 -7.9232 -7.9232
-7.8032 -7.8032 -5.1244 -5.1244 -3.6672 -3.6672 -3.6639 -3.6639
-3.2045 -3.2045 -0.1750 -0.1750 -0.1116 -0.1116 0.6343 0.6343
1.7067 1.7067 2.1068 2.1068 2.1185 2.1185 2.5006 2.5006
2.7047 2.7047 2.7319 2.7319 7.4248 7.4248 7.6950 7.6950
7.9674 7.9674 8.0620 8.0620
k = 0.0000 0.2500-0.0000 ( 19277 PWs) bands (ev):
-16.3915 -16.3915 -14.1167 -14.1167 -14.1146 -14.1146 -11.6044 -11.6044
-11.5945 -11.5945 -11.5270 -11.5270 -8.6750 -8.6750 -7.9416 -7.9416
-7.8030 -7.8030 -5.1238 -5.1238 -3.6664 -3.6664 -3.6631 -3.6631
-3.2455 -3.2455 -0.1662 -0.1662 -0.1076 -0.1076 0.7349 0.7349
1.6972 1.6972 2.1084 2.1084 2.1144 2.1144 2.4873 2.4873
2.6926 2.6926 2.7308 2.7308 7.4699 7.4699 7.5801 7.5801
8.0110 8.0110 8.1266 8.1266
k = 0.0000 0.2692-0.0000 ( 19273 PWs) bands (ev):
-16.3915 -16.3915 -14.1167 -14.1167 -14.1144 -14.1144 -11.6044 -11.6044
-11.5933 -11.5933 -11.5270 -11.5270 -8.6611 -8.6611 -7.9608 -7.9608
-7.8028 -7.8028 -5.1232 -5.1232 -3.6656 -3.6656 -3.6624 -3.6624
-3.2845 -3.2845 -0.1573 -0.1573 -0.1036 -0.1036 0.8323 0.8323
1.6874 1.6874 2.1105 2.1105 2.1131 2.1131 2.4738 2.4738
2.6809 2.6809 2.7333 2.7333 7.3562 7.3562 7.6164 7.6164
8.0608 8.0608 8.1932 8.1932
k = 0.0000 0.2885-0.0000 ( 19269 PWs) bands (ev):
-16.3914 -16.3914 -14.1167 -14.1167 -14.1141 -14.1141 -11.6044 -11.6044
-11.5921 -11.5921 -11.5271 -11.5271 -8.6466 -8.6466 -7.9805 -7.9805
-7.8026 -7.8026 -5.1227 -5.1227 -3.6649 -3.6649 -3.6619 -3.6619
-3.3213 -3.3213 -0.1486 -0.1486 -0.0997 -0.0997 0.9244 0.9244
1.6777 1.6777 2.1069 2.1069 2.1213 2.1213 2.4601 2.4601
2.6695 2.6695 2.7405 2.7405 7.1936 7.1936 7.6986 7.6986
8.1139 8.1139 8.2608 8.2608
k = 0.0000 0.3077-0.0000 ( 19253 PWs) bands (ev):
-16.3914 -16.3914 -14.1167 -14.1167 -14.1139 -14.1139 -11.6045 -11.6045
-11.5909 -11.5909 -11.5271 -11.5271 -8.6317 -8.6317 -8.0006 -8.0006
-7.8024 -7.8024 -5.1222 -5.1222 -3.6641 -3.6641 -3.6618 -3.6618
-3.3553 -3.3553 -0.1400 -0.1400 -0.0958 -0.0958 1.0093 1.0093
1.6680 1.6680 2.1037 2.1037 2.1329 2.1329 2.4466 2.4466
2.6586 2.6586 2.7533 2.7533 7.0249 7.0249 7.7866 7.7866
8.1690 8.1690 8.3282 8.3282
k = 0.0000 0.3269-0.0000 ( 19253 PWs) bands (ev):
-16.3914 -16.3914 -14.1167 -14.1167 -14.1137 -14.1137 -11.6045 -11.6045
-11.5898 -11.5898 -11.5272 -11.5272 -8.6164 -8.6164 -8.0207 -8.0207
-7.8022 -7.8022 -5.1217 -5.1217 -3.6634 -3.6634 -3.6619 -3.6619
-3.3863 -3.3863 -0.1318 -0.1318 -0.0922 -0.0922 1.0853 1.0853
1.6585 1.6585 2.1008 2.1008 2.1475 2.1475 2.4333 2.4333
2.6484 2.6484 2.7729 2.7729 6.8561 6.8561 7.8764 7.8764
8.2251 8.2251 8.3934 8.3934
k = 0.0000 0.3462-0.0000 ( 19253 PWs) bands (ev):
-16.3913 -16.3913 -14.1167 -14.1167 -14.1135 -14.1135 -11.6045 -11.6045
-11.5888 -11.5888 -11.5272 -11.5272 -8.6011 -8.6011 -8.0406 -8.0406
-7.8020 -7.8020 -5.1213 -5.1213 -3.6628 -3.6628 -3.6624 -3.6624
-3.4141 -3.4141 -0.1240 -0.1240 -0.0887 -0.0887 1.1511 1.1511
1.6494 1.6494 2.0984 2.0984 2.1642 2.1642 2.4206 2.4206
2.6390 2.6390 2.7999 2.7999 6.6907 6.6907 7.9660 7.9660
8.2816 8.2816 8.4512 8.4512
k = 0.0000 0.3654-0.0000 ( 19249 PWs) bands (ev):
-16.3913 -16.3913 -14.1167 -14.1167 -14.1133 -14.1133 -11.6045 -11.6045
-11.5878 -11.5878 -11.5272 -11.5272 -8.5860 -8.5860 -8.0600 -8.0600
-7.8019 -7.8019 -5.1209 -5.1209 -3.6632 -3.6632 -3.6622 -3.6622
-3.4386 -3.4386 -0.1167 -0.1167 -0.0855 -0.0855 1.2064 1.2064
1.6409 1.6409 2.0963 2.0963 2.1815 2.1815 2.4087 2.4087
2.6305 2.6305 2.8344 2.8344 6.5319 6.5319 8.0537 8.0537
8.3375 8.3375 8.4967 8.4968
k = 0.0000 0.3846-0.0000 ( 19242 PWs) bands (ev):
-16.3913 -16.3913 -14.1167 -14.1167 -14.1131 -14.1131 -11.6045 -11.6045
-11.5870 -11.5870 -11.5273 -11.5273 -8.5713 -8.5713 -8.0785 -8.0785
-7.8017 -7.8017 -5.1205 -5.1205 -3.6644 -3.6644 -3.6616 -3.6616
-3.4595 -3.4595 -0.1102 -0.1102 -0.0826 -0.0826 1.2513 1.2513
1.6330 1.6330 2.0947 2.0947 2.1982 2.1982 2.3977 2.3977
2.6230 2.6230 2.8756 2.8756 6.3827 6.3827 8.1373 8.1373
8.3922 8.3922 8.5370 8.5370
k = 0.0000 0.4038-0.0000 ( 19242 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1130 -14.1130 -11.6045 -11.6045
-11.5862 -11.5862 -11.5273 -11.5273 -8.5576 -8.5576 -8.0955 -8.0955
-7.8016 -7.8016 -5.1202 -5.1202 -3.6658 -3.6658 -3.6611 -3.6611
-3.4769 -3.4769 -0.1044 -0.1044 -0.0801 -0.0801 1.2866 1.2866
1.6261 1.6261 2.0934 2.0934 2.2130 2.2130 2.3880 2.3880
2.6165 2.6165 2.9211 2.9211 6.2467 6.2467 8.2143 8.2143
8.4448 8.4448 8.5753 8.5753
k = 0.0000 0.4231-0.0000 ( 19246 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1128 -14.1128 -11.6045 -11.6045
-11.5856 -11.5856 -11.5273 -11.5273 -8.5452 -8.5452 -8.1107 -8.1107
-7.8015 -7.8015 -5.1200 -5.1200 -3.6674 -3.6674 -3.6607 -3.6607
-3.4908 -3.4908 -0.0995 -0.0995 -0.0780 -0.0780 1.3134 1.3134
1.6201 1.6201 2.0925 2.0925 2.2252 2.2252 2.3797 2.3797
2.6112 2.6112 2.9676 2.9676 6.1274 6.1274 8.2817 8.2817
8.4940 8.4940 8.6114 8.6114
k = 0.0000 0.4423-0.0000 ( 19246 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1127 -14.1127 -11.6045 -11.6045
-11.5851 -11.5851 -11.5273 -11.5273 -8.5347 -8.5347 -8.1234 -8.1234
-7.8014 -7.8014 -5.1198 -5.1198 -3.6690 -3.6690 -3.6604 -3.6604
-3.5013 -3.5013 -0.0956 -0.0956 -0.0763 -0.0763 1.3329 1.3329
1.6153 1.6153 2.0919 2.0919 2.2345 2.2345 2.3730 2.3730
2.6069 2.6069 3.0106 3.0106 6.0288 6.0288 8.3367 8.3367
8.5381 8.5381 8.6438 8.6438
k = 0.0000 0.4615-0.0000 ( 19254 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1127 -14.1127 -11.6045 -11.6045
-11.5847 -11.5847 -11.5273 -11.5273 -8.5267 -8.5267 -8.1331 -8.1331
-7.8014 -7.8014 -5.1197 -5.1197 -3.6703 -3.6703 -3.6602 -3.6602
-3.5087 -3.5087 -0.0928 -0.0928 -0.0750 -0.0750 1.3460 1.3460
1.6118 1.6118 2.0914 2.0914 2.2411 2.2411 2.3680 2.3680
2.6039 2.6039 3.0457 3.0457 5.9548 5.9548 8.3771 8.3771
8.5740 8.5740 8.6702 8.6702
k = 0.0000 0.4808-0.0000 ( 19218 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1126 -14.1126 -11.6045 -11.6045
-11.5845 -11.5845 -11.5273 -11.5273 -8.5216 -8.5216 -8.1391 -8.1391
-7.8013 -7.8013 -5.1196 -5.1196 -3.6711 -3.6711 -3.6600 -3.6600
-3.5131 -3.5131 -0.0910 -0.0910 -0.0743 -0.0743 1.3536 1.3536
1.6096 1.6096 2.0912 2.0912 2.2449 2.2449 2.3650 2.3650
2.6020 2.6020 3.0687 3.0687 5.9087 5.9087 8.4016 8.4016
8.5980 8.5980 8.6878 8.6878
k = 0.0000 0.5000-0.0000 ( 19242 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1126 -14.1126 -11.6045 -11.6045
-11.5844 -11.5844 -11.5273 -11.5273 -8.5199 -8.5199 -8.1411 -8.1411
-7.8013 -7.8013 -5.1195 -5.1195 -3.6714 -3.6714 -3.6600 -3.6600
-3.5145 -3.5145 -0.0905 -0.0905 -0.0741 -0.0741 1.3561 1.3561
1.6089 1.6089 2.0911 2.0911 2.2462 2.2462 2.3640 2.3640
2.6014 2.6014 3.0767 3.0767 5.8931 5.8931 8.4097 8.4097
8.6064 8.6064 8.6941 8.6941
k = 0.0000 0.5000-0.0000 ( 19242 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1126 -14.1126 -11.6045 -11.6045
-11.5844 -11.5844 -11.5273 -11.5273 -8.5199 -8.5199 -8.1411 -8.1411
-7.8013 -7.8013 -5.1195 -5.1195 -3.6714 -3.6714 -3.6600 -3.6600
-3.5145 -3.5145 -0.0905 -0.0905 -0.0741 -0.0741 1.3561 1.3561
1.6089 1.6089 2.0911 2.0911 2.2462 2.2462 2.3640 2.3640
2.6014 2.6014 3.0767 3.0767 5.8931 5.8931 8.4097 8.4097
8.6064 8.6064 8.6941 8.6941
k = 0.0192 0.5000-0.0000 ( 19224 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6044 -11.6044
-11.5844 -11.5844 -11.5273 -11.5273 -8.5193 -8.5193 -8.1412 -8.1412
-7.8020 -7.8020 -5.1196 -5.1196 -3.6719 -3.6719 -3.6600 -3.6600
-3.5174 -3.5174 -0.0872 -0.0872 -0.0700 -0.0700 1.3545 1.3545
1.6097 1.6097 2.0899 2.0899 2.2449 2.2449 2.3671 2.3671
2.6012 2.6012 3.0772 3.0772 5.8921 5.8921 8.4113 8.4113
8.6077 8.6077 8.6962 8.6962
k = 0.0385 0.5000-0.0000 ( 19250 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6043 -11.6043
-11.5844 -11.5844 -11.5274 -11.5274 -8.5176 -8.5176 -8.1412 -8.1412
-7.8039 -7.8039 -5.1196 -5.1196 -3.6733 -3.6733 -3.6600 -3.6600
-3.5260 -3.5260 -0.0823 -0.0823 -0.0535 -0.0535 1.3498 1.3498
1.6119 1.6119 2.0861 2.0861 2.2413 2.2413 2.3756 2.3756
2.6006 2.6006 3.0788 3.0788 5.8889 5.8889 8.4161 8.4161
8.6115 8.6115 8.7027 8.7027
k = 0.0577 0.5000-0.0000 ( 19252 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6040 -11.6040
-11.5843 -11.5843 -11.5274 -11.5274 -8.5147 -8.5147 -8.1412 -8.1412
-7.8072 -7.8072 -5.1197 -5.1197 -3.6760 -3.6760 -3.6600 -3.6600
-3.5396 -3.5396 -0.0784 -0.0784 -0.0219 -0.0219 1.3422 1.3422
1.6155 1.6155 2.0802 2.0802 2.2360 2.2360 2.3885 2.3885
2.5999 2.5999 3.0815 3.0815 5.8836 5.8836 8.4242 8.4242
8.6173 8.6173 8.7132 8.7132
k = 0.0769 0.5000-0.0000 ( 19240 PWs) bands (ev):
-16.3911 -16.3911 -14.1166 -14.1166 -14.1125 -14.1125 -11.6037 -11.6037
-11.5841 -11.5841 -11.5274 -11.5274 -8.5106 -8.5106 -8.1412 -8.1412
-7.8117 -7.8117 -5.1198 -5.1198 -3.6805 -3.6805 -3.6601 -3.6601
-3.5572 -3.5572 -0.0744 -0.0744 0.0227 0.0227 1.3322 1.3322
1.6203 1.6203 2.0727 2.0727 2.2297 2.2297 2.4043 2.4043
2.5993 2.5993 3.0852 3.0852 5.8760 5.8760 8.4356 8.4356
8.6239 8.6239 8.7275 8.7275
k = 0.0962 0.5000-0.0000 ( 19236 PWs) bands (ev):
-16.3911 -16.3911 -14.1165 -14.1165 -14.1125 -14.1125 -11.6032 -11.6032
-11.5839 -11.5839 -11.5274 -11.5274 -8.5054 -8.5054 -8.1413 -8.1413
-7.8176 -7.8176 -5.1199 -5.1199 -3.6877 -3.6877 -3.6601 -3.6601
-3.5773 -3.5773 -0.0698 -0.0698 0.0790 0.0790 1.3201 1.3201
1.6260 1.6260 2.0638 2.0638 2.2226 2.2226 2.4216 2.4216
2.5994 2.5994 3.0902 3.0902 5.8662 5.8662 8.4506 8.4506
8.6273 8.6273 8.7435 8.7435
k = 0.1154 0.5000-0.0000 ( 19226 PWs) bands (ev):
-16.3911 -16.3911 -14.1164 -14.1164 -14.1125 -14.1125 -11.6027 -11.6027
-11.5837 -11.5837 -11.5274 -11.5274 -8.4991 -8.4991 -8.1414 -8.1414
-7.8247 -7.8247 -5.1200 -5.1200 -3.6993 -3.6993 -3.6602 -3.6602
-3.5973 -3.5973 -0.0643 -0.0643 0.1458 0.1458 1.3063 1.3063
1.6326 1.6326 2.0542 2.0542 2.2149 2.2149 2.4391 2.4391
2.6010 2.6010 3.0964 3.0964 5.8540 5.8540 8.4691 8.4691
8.6104 8.6104 8.7293 8.7293
k = 0.1346 0.5000-0.0000 ( 19228 PWs) bands (ev):
-16.3911 -16.3911 -14.1163 -14.1163 -14.1124 -14.1124 -11.6021 -11.6021
-11.5834 -11.5834 -11.5275 -11.5275 -8.4916 -8.4916 -8.1414 -8.1414
-7.8330 -7.8330 -5.1202 -5.1202 -3.7173 -3.7173 -3.6602 -3.6602
-3.6146 -3.6146 -0.0581 -0.0581 0.2217 0.2217 1.2914 1.2914
1.6399 1.6399 2.0440 2.0440 2.2065 2.2065 2.4552 2.4552
2.6051 2.6051 3.1041 3.1041 5.8393 5.8393 8.4896 8.4896
8.5403 8.5403 8.7121 8.7121
k = 0.1538 0.5000-0.0000 ( 19228 PWs) bands (ev):
-16.3910 -16.3910 -14.1161 -14.1161 -14.1123 -14.1123 -11.6015 -11.6015
-11.5830 -11.5830 -11.5275 -11.5275 -8.4830 -8.4830 -8.1415 -8.1415
-7.8426 -7.8426 -5.1203 -5.1203 -3.7424 -3.7424 -3.6603 -3.6603
-3.6274 -3.6274 -0.0511 -0.0511 0.3056 0.3056 1.2760 1.2760
1.6479 1.6479 2.0337 2.0337 2.1976 2.1976 2.4686 2.4686
2.6128 2.6128 3.1132 3.1132 5.8220 5.8220 8.4200 8.4200
8.5215 8.5215 8.7195 8.7195
k = 0.1731 0.5000-0.0000 ( 19234 PWs) bands (ev):
-16.3910 -16.3910 -14.1160 -14.1160 -14.1123 -14.1123 -11.6009 -11.6009
-11.5826 -11.5826 -11.5275 -11.5275 -8.4734 -8.4734 -8.1416 -8.1416
-7.8534 -7.8534 -5.1205 -5.1205 -3.7735 -3.7735 -3.6604 -3.6604
-3.6362 -3.6362 -0.0435 -0.0435 0.3958 0.3958 1.2605 1.2605
1.6563 1.6563 2.0233 2.0233 2.1881 2.1881 2.4783 2.4783
2.6249 2.6249 3.1242 3.1242 5.8020 5.8020 8.2834 8.2834
8.5518 8.5518 8.7348 8.7348
k = 0.1923 0.5000-0.0000 ( 19238 PWs) bands (ev):
-16.3910 -16.3910 -14.1159 -14.1159 -14.1122 -14.1122 -11.6002 -11.6002
-11.5821 -11.5821 -11.5276 -11.5276 -8.4626 -8.4626 -8.1417 -8.1417
-7.8653 -7.8653 -5.1207 -5.1207 -3.8086 -3.8086 -3.6606 -3.6606
-3.6423 -3.6423 -0.0352 -0.0352 0.4906 0.4906 1.2457 1.2457
1.6652 1.6652 2.0130 2.0130 2.1781 2.1781 2.4842 2.4842
2.6411 2.6411 3.1370 3.1370 5.7792 5.7792 8.1317 8.1317
8.5871 8.5871 8.7529 8.7529
k = 0.2115 0.5000-0.0000 ( 19226 PWs) bands (ev):
-16.3909 -16.3909 -14.1157 -14.1157 -14.1121 -14.1121 -11.5996 -11.5996
-11.5815 -11.5815 -11.5276 -11.5276 -8.4508 -8.4508 -8.1418 -8.1418
-7.8784 -7.8784 -5.1209 -5.1209 -3.8458 -3.8458 -3.6609 -3.6609
-3.6466 -3.6466 -0.0265 -0.0265 0.5880 0.5880 1.2326 1.2326
1.6746 1.6746 2.0031 2.0031 2.1679 2.1679 2.4869 2.4869
2.6606 2.6606 3.1521 3.1521 5.7535 5.7535 7.9698 7.9698
8.6267 8.6267 8.7719 8.7719
k = 0.2308 0.5000-0.0000 ( 19218 PWs) bands (ev):
-16.3909 -16.3909 -14.1156 -14.1156 -14.1120 -14.1120 -11.5989 -11.5989
-11.5809 -11.5809 -11.5277 -11.5277 -8.4380 -8.4380 -8.1419 -8.1419
-7.8925 -7.8925 -5.1211 -5.1211 -3.8838 -3.8838 -3.6612 -3.6612
-3.6498 -3.6498 -0.0174 -0.0174 0.6852 0.6852 1.2226 1.2226
1.6844 1.6844 1.9936 1.9936 2.1575 2.1575 2.4874 2.4874
2.6823 2.6823 3.1696 3.1696 5.7248 5.7248 7.8014 7.8014
8.6699 8.6699 8.7910 8.7910
k = 0.2500 0.5000-0.0000 ( 19254 PWs) bands (ev):
-16.3909 -16.3909 -14.1155 -14.1155 -14.1119 -14.1119 -11.5984 -11.5984
-11.5803 -11.5803 -11.5277 -11.5277 -8.4242 -8.4242 -8.1421 -8.1421
-7.9077 -7.9077 -5.1212 -5.1212 -3.9218 -3.9218 -3.6618 -3.6618
-3.6522 -3.6522 -0.0081 -0.0081 0.7786 0.7786 1.2180 1.2180
1.6947 1.6947 1.9847 1.9847 2.1474 2.1474 2.4865 2.4865
2.7051 2.7051 3.1901 3.1901 5.6929 5.6929 7.6295 7.6295
8.7156 8.7156 8.8096 8.8096
k = 0.2692 0.5000-0.0000 ( 19216 PWs) bands (ev):
-16.3908 -16.3908 -14.1154 -14.1154 -14.1117 -14.1117 -11.5978 -11.5978
-11.5796 -11.5796 -11.5277 -11.5277 -8.4095 -8.4095 -8.1422 -8.1422
-7.9239 -7.9239 -5.1214 -5.1214 -3.9589 -3.9589 -3.6625 -3.6625
-3.6539 -3.6539 0.0014 0.0014 0.8624 0.8624 1.2229 1.2229
1.7054 1.7054 1.9765 1.9765 2.1378 2.1378 2.4851 2.4851
2.7282 2.7282 3.2138 3.2138 5.6575 5.6575 7.4569 7.4569
8.7606 8.7606 8.8281 8.8281
k = 0.2885 0.5000-0.0000 ( 19222 PWs) bands (ev):
-16.3908 -16.3908 -14.1153 -14.1153 -14.1116 -14.1116 -11.5973 -11.5973
-11.5788 -11.5788 -11.5278 -11.5278 -8.3938 -8.3938 -8.1423 -8.1423
-7.9410 -7.9410 -5.1215 -5.1215 -3.9947 -3.9947 -3.6634 -3.6634
-3.6552 -3.6552 0.0109 0.0109 0.9289 0.9289 1.2431 1.2431
1.7165 1.7165 1.9693 1.9693 2.1293 2.1293 2.4834 2.4834
2.7511 2.7511 3.2411 3.2411 5.6182 5.6182 7.2864 7.2864
8.7984 8.7984 8.8463 8.8463
k = 0.3077 0.5000-0.0000 ( 19234 PWs) bands (ev):
-16.3908 -16.3908 -14.1152 -14.1152 -14.1115 -14.1115 -11.5969 -11.5969
-11.5781 -11.5781 -11.5278 -11.5278 -8.3773 -8.3773 -8.1424 -8.1424
-7.9589 -7.9589 -5.1217 -5.1217 -4.0285 -4.0285 -3.6645 -3.6645
-3.6560 -3.6560 0.0202 0.0202 0.9720 0.9720 1.2825 1.2825
1.7279 1.7279 1.9633 1.9633 2.1226 2.1226 2.4818 2.4818
2.7733 2.7733 3.2724 3.2724 5.5746 5.5746 7.1206 7.1206
8.8230 8.8230 8.8612 8.8612
k = 0.3269 0.5000-0.0000 ( 19220 PWs) bands (ev):
-16.3907 -16.3907 -14.1151 -14.1151 -14.1113 -14.1113 -11.5965 -11.5965
-11.5773 -11.5773 -11.5279 -11.5279 -8.3600 -8.3600 -8.1425 -8.1425
-7.9776 -7.9776 -5.1218 -5.1218 -4.0601 -4.0601 -3.6657 -3.6657
-3.6566 -3.6566 0.0293 0.0293 0.9936 0.9936 1.3371 1.3371
1.7394 1.7394 1.9587 1.9587 2.1184 2.1184 2.4805 2.4805
2.7946 2.7946 3.3082 3.3082 5.5262 5.5262 6.9624 6.9624
8.8373 8.8373 8.8704 8.8704
k = 0.3462 0.5000-0.0000 ( 19224 PWs) bands (ev):
-16.3907 -16.3907 -14.1150 -14.1150 -14.1112 -14.1112 -11.5961 -11.5961
-11.5766 -11.5766 -11.5279 -11.5279 -8.3419 -8.3419 -8.1426 -8.1426
-7.9970 -7.9970 -5.1219 -5.1219 -4.0891 -4.0891 -3.6668 -3.6668
-3.6569 -3.6569 0.0379 0.0379 1.0013 1.0013 1.3970 1.3970
1.7506 1.7506 1.9557 1.9557 2.1175 2.1175 2.4797 2.4797
2.8146 2.8146 3.3487 3.3487 5.4725 5.4725 6.8147 6.8147
8.8460 8.8460 8.8759 8.8759
k = 0.3654 0.5000-0.0000 ( 19214 PWs) bands (ev):
-16.3907 -16.3907 -14.1150 -14.1150 -14.1110 -14.1110 -11.5959 -11.5959
-11.5759 -11.5759 -11.5279 -11.5279 -8.3233 -8.3233 -8.1428 -8.1428
-8.0169 -8.0169 -5.1220 -5.1220 -4.1153 -4.1153 -3.6679 -3.6679
-3.6572 -3.6572 0.0459 0.0459 1.0018 1.0018 1.4539 1.4539
1.7608 1.7608 1.9542 1.9542 2.1209 2.1209 2.4794 2.4794
2.8332 2.8332 3.3938 3.3938 5.4132 5.4132 6.6802 6.6802
8.8513 8.8513 8.8795 8.8795
k = 0.3846 0.5000-0.0000 ( 19220 PWs) bands (ev):
-16.3906 -16.3906 -14.1149 -14.1149 -14.1109 -14.1109 -11.5956 -11.5956
-11.5752 -11.5752 -11.5280 -11.5280 -8.3040 -8.3040 -8.1429 -8.1429
-8.0372 -8.0372 -5.1221 -5.1221 -4.1383 -4.1383 -3.6690 -3.6690
-3.6573 -3.6573 0.0533 0.0533 0.9989 0.9989 1.5031 1.5031
1.7693 1.7693 1.9539 1.9539 2.1288 2.1288 2.4797 2.4797
2.8501 2.8501 3.4430 3.4430 5.3487 5.3487 6.5616 6.5616
8.8547 8.8547 8.8819 8.8819
k = 0.4038 0.5000-0.0000 ( 19224 PWs) bands (ev):
-16.3906 -16.3906 -14.1149 -14.1149 -14.1108 -14.1108 -11.5954 -11.5954
-11.5747 -11.5747 -11.5280 -11.5280 -8.2843 -8.2843 -8.1430 -8.1430
-8.0578 -8.0578 -5.1221 -5.1221 -4.1582 -4.1582 -3.6698 -3.6698
-3.6574 -3.6574 0.0597 0.0597 0.9946 0.9946 1.5428 1.5428
1.7756 1.7756 1.9541 1.9541 2.1407 2.1407 2.4806 2.4806
2.8652 2.8652 3.4951 3.4951 5.2806 5.2806 6.4608 6.4608
8.8568 8.8568 8.8836 8.8836
k = 0.4231 0.5000-0.0000 ( 19224 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1107 -14.1107 -11.5952 -11.5952
-11.5742 -11.5742 -11.5280 -11.5280 -8.2644 -8.2644 -8.1433 -8.1433
-8.0784 -8.0784 -5.1222 -5.1222 -4.1746 -4.1746 -3.6706 -3.6706
-3.6575 -3.6575 0.0652 0.0652 0.9902 0.9902 1.5733 1.5733
1.7796 1.7796 1.9543 1.9543 2.1550 2.1550 2.4818 2.4818
2.8781 2.8781 3.5478 3.5478 5.2120 5.2120 6.3789 6.3789
8.8585 8.8585 8.8846 8.8846
k = 0.4423 0.5000-0.0000 ( 19226 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1107 -14.1107 -11.5951 -11.5951
-11.5738 -11.5738 -11.5280 -11.5280 -8.2446 -8.2446 -8.1437 -8.1437
-8.0985 -8.0985 -5.1222 -5.1222 -4.1874 -4.1874 -3.6712 -3.6712
-3.6576 -3.6576 0.0695 0.0695 0.9864 0.9864 1.5955 1.5955
1.7817 1.7817 1.9543 1.9543 2.1693 2.1693 2.4832 2.4832
2.8885 2.8885 3.5974 3.5974 5.1477 5.1477 6.3162 6.3162
8.8600 8.8600 8.8850 8.8850
k = 0.4615 0.5000-0.0000 ( 19216 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5735 -11.5735 -11.5281 -11.5281 -8.2256 -8.2256 -8.1446 -8.1446
-8.1171 -8.1171 -5.1222 -5.1222 -4.1967 -4.1967 -3.6716 -3.6716
-3.6576 -3.6576 0.0727 0.0727 0.9834 0.9834 1.6105 1.6105
1.7826 1.7826 1.9542 1.9542 2.1812 2.1812 2.4846 2.4846
2.8962 2.8962 3.6390 3.6390 5.0942 5.0942 6.2721 6.2721
8.8616 8.8616 8.8839 8.8839
k = 0.4808 0.5000-0.0000 ( 19228 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5733 -11.5733 -11.5281 -11.5281 -8.2094 -8.2094 -8.1475 -8.1475
-8.1307 -8.1307 -5.1222 -5.1222 -4.2023 -4.2023 -3.6719 -3.6719
-3.6576 -3.6576 0.0747 0.0747 0.9815 0.9815 1.6192 1.6192
1.7828 1.7828 1.9540 1.9540 2.1890 2.1890 2.4855 2.4855
2.9009 2.9009 3.6672 3.6672 5.0583 5.0583 6.2461 6.2461
8.8630 8.8630 8.8807 8.8807
k = 0.5000 0.5000-0.0000 ( 19152 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5732 -11.5732 -11.5281 -11.5281 -8.2020 -8.2020 -8.1509 -8.1509
-8.1349 -8.1349 -5.1222 -5.1222 -4.2041 -4.2041 -3.6720 -3.6720
-3.6576 -3.6576 0.0753 0.0753 0.9809 0.9809 1.6220 1.6220
1.7828 1.7828 1.9540 1.9540 2.1917 2.1917 2.4859 2.4859
2.9025 2.9025 3.6771 3.6771 5.0456 5.0456 6.2375 6.2375
8.8637 8.8637 8.8791 8.8791
k = 0.5000 0.5000-0.0000 ( 19152 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5732 -11.5732 -11.5281 -11.5281 -8.2020 -8.2020 -8.1509 -8.1509
-8.1349 -8.1349 -5.1222 -5.1222 -4.2041 -4.2041 -3.6720 -3.6720
-3.6576 -3.6576 0.0753 0.0753 0.9809 0.9809 1.6220 1.6220
1.7828 1.7828 1.9540 1.9540 2.1917 2.1917 2.4859 2.4859
2.9025 2.9025 3.6771 3.6771 5.0456 5.0456 6.2375 6.2375
8.8637 8.8637 8.8791 8.8791
k = 0.4861 0.4861-0.0000 ( 19236 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5733 -11.5733 -11.5281 -11.5281 -8.2098 -8.2098 -8.1472 -8.1472
-8.1307 -8.1307 -5.1222 -5.1222 -4.2022 -4.2022 -3.6719 -3.6719
-3.6576 -3.6576 0.0746 0.0746 0.9815 0.9815 1.6190 1.6190
1.7828 1.7828 1.9540 1.9540 2.1889 2.1889 2.4855 2.4855
2.9008 2.9008 3.6667 3.6667 5.0590 5.0590 6.2464 6.2464
8.8621 8.8621 8.8810 8.8810
k = 0.4722 0.4722-0.0000 ( 19240 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5735 -11.5735 -11.5281 -11.5281 -8.2270 -8.2270 -8.1425 -8.1425
-8.1178 -8.1178 -5.1222 -5.1222 -4.1964 -4.1964 -3.6716 -3.6716
-3.6576 -3.6576 0.0726 0.0726 0.9835 0.9835 1.6101 1.6101
1.7827 1.7827 1.9542 1.9542 2.1806 2.1806 2.4844 2.4844
2.8959 2.8959 3.6365 3.6365 5.0977 5.0977 6.2730 6.2730
8.8523 8.8523 8.8836 8.8836
k = 0.4583 0.4583-0.0000 ( 19240 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1107 -14.1107 -11.5951 -11.5951
-11.5738 -11.5738 -11.5280 -11.5280 -8.2476 -8.2476 -8.1385 -8.1385
-8.1006 -8.1006 -5.1222 -5.1222 -4.1867 -4.1867 -3.6712 -3.6712
-3.6576 -3.6576 0.0693 0.0693 0.9866 0.9866 1.5951 1.5951
1.7824 1.7824 1.9542 1.9542 2.1678 2.1678 2.4828 2.4828
2.8882 2.8882 3.5897 3.5897 5.1590 5.1590 6.3165 6.3165
8.8327 8.8327 8.8850 8.8850
k = 0.4444 0.4444-0.0000 ( 19234 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1107 -14.1107 -11.5953 -11.5953
-11.5742 -11.5742 -11.5280 -11.5280 -8.2697 -8.2697 -8.1340 -8.1340
-8.0822 -8.0822 -5.1222 -5.1222 -4.1732 -4.1732 -3.6706 -3.6706
-3.6575 -3.6575 0.0647 0.0647 0.9906 0.9906 1.5739 1.5739
1.7815 1.7815 1.9537 1.9537 2.1517 2.1517 2.4808 2.4808
2.8779 2.8779 3.5305 3.5305 5.2388 5.2388 6.3759 6.3759
8.8049 8.8049 8.8868 8.8868
k = 0.4306 0.4306-0.0000 ( 19220 PWs) bands (ev):
-16.3906 -16.3906 -14.1149 -14.1149 -14.1108 -14.1108 -11.5954 -11.5954
-11.5748 -11.5748 -11.5280 -11.5280 -8.2925 -8.2925 -8.1285 -8.1285
-8.0638 -8.0638 -5.1221 -5.1221 -4.1559 -4.1559 -3.6699 -3.6699
-3.6574 -3.6574 0.0589 0.0589 0.9952 0.9952 1.5463 1.5463
1.7796 1.7796 1.9521 1.9521 2.1342 2.1342 2.4786 2.4786
2.8655 2.8655 3.4628 3.4628 5.3336 5.3336 6.4499 6.4499
8.7700 8.7700 8.8889 8.8889
k = 0.4167 0.4167-0.0000 ( 19254 PWs) bands (ev):
-16.3906 -16.3906 -14.1149 -14.1149 -14.1110 -14.1110 -11.5956 -11.5956
-11.5754 -11.5754 -11.5280 -11.5280 -8.3158 -8.3158 -8.1220 -8.1220
-8.0457 -8.0457 -5.1221 -5.1221 -4.1350 -4.1350 -3.6691 -3.6691
-3.6573 -3.6573 0.0520 0.0520 0.9998 0.9998 1.5123 1.5123
1.7762 1.7762 1.9490 1.9490 2.1175 2.1175 2.4764 2.4764
2.8514 2.8514 3.3901 3.3901 5.4402 5.4402 6.5370 6.5370
8.7290 8.7290 8.8908 8.8908
k = 0.4028 0.4028-0.0000 ( 19230 PWs) bands (ev):
-16.3907 -16.3907 -14.1150 -14.1150 -14.1111 -14.1111 -11.5958 -11.5958
-11.5762 -11.5762 -11.5279 -11.5279 -8.3393 -8.3393 -8.1145 -8.1145
-8.0282 -8.0282 -5.1220 -5.1220 -4.1105 -4.1105 -3.6683 -3.6683
-3.6571 -3.6571 0.0441 0.0441 1.0038 1.0038 1.4720 1.4720
1.7704 1.7704 1.9441 1.9441 2.1036 2.1036 2.4741 2.4741
2.8359 2.8359 3.3156 3.3156 5.5562 5.5562 6.6358 6.6358
8.6826 8.6826 8.8915 8.8915
k = 0.3889 0.3889-0.0000 ( 19232 PWs) bands (ev):
-16.3907 -16.3907 -14.1150 -14.1150 -14.1113 -14.1113 -11.5960 -11.5960
-11.5771 -11.5771 -11.5279 -11.5279 -8.3629 -8.3629 -8.1060 -8.1060
-8.0112 -8.0112 -5.1220 -5.1220 -4.0824 -4.0824 -3.6676 -3.6676
-3.6568 -3.6568 0.0353 0.0353 1.0059 1.0059 1.4261 1.4261
1.7615 1.7615 1.9376 1.9376 2.0940 2.0940 2.4721 2.4721
2.8193 2.8193 3.2417 3.2417 5.6796 5.6796 6.7448 6.7448
8.6316 8.6316 8.8885 8.8885
k = 0.3750 0.3750-0.0000 ( 19236 PWs) bands (ev):
-16.3907 -16.3907 -14.1151 -14.1151 -14.1115 -14.1115 -11.5963 -11.5963
-11.5780 -11.5780 -11.5279 -11.5279 -8.3865 -8.3865 -8.0965 -8.0965
-7.9950 -7.9950 -5.1219 -5.1219 -4.0510 -4.0510 -3.6668 -3.6668
-3.6564 -3.6564 0.0258 0.0258 1.0048 1.0048 1.3758 1.3758
1.7488 1.7488 1.9308 1.9308 2.0888 2.0888 2.4703 2.4703
2.8016 2.8016 3.1706 3.1706 5.8088 5.8088 6.8626 6.8626
8.5764 8.5764 8.8740 8.8740
k = 0.3611 0.3611-0.0000 ( 19226 PWs) bands (ev):
-16.3908 -16.3908 -14.1151 -14.1151 -14.1116 -14.1116 -11.5966 -11.5966
-11.5790 -11.5790 -11.5278 -11.5278 -8.4099 -8.4099 -8.0862 -8.0862
-7.9795 -7.9795 -5.1219 -5.1219 -4.0163 -4.0163 -3.6662 -3.6662
-3.6558 -3.6558 0.0156 0.0156 0.9983 0.9983 1.3229 1.3229
1.7326 1.7326 1.9248 1.9248 2.0875 2.0875 2.4688 2.4688
2.7831 2.7831 3.1042 3.1042 5.9426 5.9426 6.9880 6.9880
8.5173 8.5173 8.8322 8.8322
k = 0.3472 0.3472-0.0000 ( 19234 PWs) bands (ev):
-16.3908 -16.3908 -14.1152 -14.1152 -14.1119 -14.1119 -11.5969 -11.5969
-11.5802 -11.5802 -11.5278 -11.5278 -8.4332 -8.4332 -8.0750 -8.0750
-7.9648 -7.9648 -5.1218 -5.1218 -3.9786 -3.9786 -3.6658 -3.6658
-3.6551 -3.6551 0.0049 0.0049 0.9836 0.9836 1.2697 1.2697
1.7134 1.7134 1.9207 1.9207 2.0891 2.0891 2.4677 2.4677
2.7638 2.7638 3.0440 3.0440 6.0799 6.0799 7.1197 7.1197
8.4547 8.4547 8.7672 8.7672
k = 0.3333 0.3333-0.0000 ( 19262 PWs) bands (ev):
-16.3909 -16.3909 -14.1153 -14.1153 -14.1121 -14.1121 -11.5973 -11.5973
-11.5813 -11.5813 -11.5277 -11.5277 -8.4561 -8.4561 -8.0630 -8.0630
-7.9508 -7.9508 -5.1218 -5.1218 -3.9379 -3.9379 -3.6655 -3.6655
-3.6543 -3.6543 -0.0062 -0.0062 0.9577 0.9577 1.2187 1.2187
1.6929 1.6929 1.9186 1.9186 2.0928 2.0928 2.4670 2.4670
2.7439 2.7439 2.9911 2.9911 6.2199 6.2199 7.2565 7.2565
8.3887 8.3887 8.6954 8.6954
k = 0.3194 0.3194-0.0000 ( 19262 PWs) bands (ev):
-16.3909 -16.3909 -14.1153 -14.1153 -14.1123 -14.1123 -11.5976 -11.5976
-11.5826 -11.5826 -11.5276 -11.5276 -8.4787 -8.4787 -8.0504 -8.0504
-7.9376 -7.9376 -5.1218 -5.1218 -3.8946 -3.8946 -3.6653 -3.6653
-3.6533 -3.6533 -0.0176 -0.0176 0.9187 0.9187 1.1710 1.1710
1.6730 1.6730 1.9185 1.9185 2.0978 2.0978 2.4669 2.4669
2.7240 2.7240 2.9460 2.9460 6.3618 6.3618 7.3972 7.3972
8.3194 8.3194 8.6236 8.6236
k = 0.3056 0.3056-0.0000 ( 19246 PWs) bands (ev):
-16.3910 -16.3910 -14.1154 -14.1154 -14.1126 -14.1126 -11.5980 -11.5980
-11.5838 -11.5838 -11.5276 -11.5276 -8.5008 -8.5008 -8.0372 -8.0372
-7.9251 -7.9251 -5.1218 -5.1218 -3.8489 -3.8489 -3.6653 -3.6653
-3.6520 -3.6520 -0.0292 -0.0292 0.8672 0.8672 1.1251 1.1251
1.6557 1.6557 1.9202 1.9202 2.1035 2.1035 2.4673 2.4673
2.7048 2.7048 2.9086 2.9086 6.5047 6.5047 7.5403 7.5403
8.2473 8.2473 8.5545 8.5545
k = 0.2917 0.2917-0.0000 ( 19234 PWs) bands (ev):
-16.3910 -16.3910 -14.1155 -14.1155 -14.1128 -14.1128 -11.5984 -11.5984
-11.5852 -11.5852 -11.5275 -11.5275 -8.5224 -8.5224 -8.0234 -8.0234
-7.9134 -7.9134 -5.1219 -5.1219 -3.8013 -3.8013 -3.6653 -3.6653
-3.6502 -3.6502 -0.0409 -0.0409 0.8060 0.8060 1.0779 1.0779
1.6428 1.6428 1.9235 1.9235 2.1097 2.1097 2.4684 2.4684
2.6871 2.6871 2.8782 2.8782 6.6481 6.6481 7.6835 7.6835
8.1733 8.1733 8.4896 8.4896
k = 0.2778 0.2778-0.0000 ( 19248 PWs) bands (ev):
-16.3911 -16.3911 -14.1156 -14.1156 -14.1131 -14.1131 -11.5988 -11.5988
-11.5865 -11.5865 -11.5275 -11.5275 -8.5434 -8.5434 -8.0093 -8.0093
-7.9023 -7.9023 -5.1220 -5.1220 -3.7531 -3.7531 -3.6654 -3.6654
-3.6469 -3.6469 -0.0526 -0.0526 0.7385 0.7385 1.0262 1.0262
1.6352 1.6352 1.9283 1.9283 2.1159 2.1159 2.4703 2.4703
2.6718 2.6718 2.8539 2.8539 6.7912 6.7912 7.8215 7.8215
8.1006 8.1006 8.4307 8.4307
k = 0.2639 0.2639-0.0000 ( 19260 PWs) bands (ev):
-16.3911 -16.3911 -14.1156 -14.1156 -14.1134 -14.1134 -11.5992 -11.5992
-11.5878 -11.5878 -11.5274 -11.5274 -8.5637 -8.5637 -7.9948 -7.9948
-7.8920 -7.8920 -5.1221 -5.1221 -3.7079 -3.7079 -3.6655 -3.6655
-3.6387 -3.6387 -0.0642 -0.0642 0.6675 0.6675 0.9682 0.9682
1.6330 1.6330 1.9348 1.9348 2.1220 2.1220 2.4731 2.4731
2.6596 2.6596 2.8347 2.8347 6.9333 6.9333 7.9260 7.9260
8.0519 8.0519 8.3818 8.3818
k = 0.2500 0.2500-0.0000 ( 19280 PWs) bands (ev):
-16.3912 -16.3912 -14.1157 -14.1157 -14.1136 -14.1136 -11.5996 -11.5996
-11.5892 -11.5892 -11.5273 -11.5273 -8.5834 -8.5834 -7.9802 -7.9802
-7.8824 -7.8824 -5.1223 -5.1223 -3.6782 -3.6782 -3.6654 -3.6654
-3.6138 -3.6138 -0.0756 -0.0756 0.5951 0.5951 0.9037 0.9037
1.6356 1.6356 1.9428 1.9428 2.1279 2.1279 2.4768 2.4768
2.6509 2.6509 2.8196 2.8196 7.0738 7.0738 7.9035 7.9035
8.1038 8.1038 8.3525 8.3525
k = 0.2361 0.2361-0.0000 ( 19273 PWs) bands (ev):
-16.3913 -16.3913 -14.1158 -14.1158 -14.1139 -14.1139 -11.6000 -11.6000
-11.5906 -11.5906 -11.5273 -11.5273 -8.6022 -8.6022 -7.9654 -7.9654
-7.8734 -7.8734 -5.1226 -5.1226 -3.6692 -3.6692 -3.6641 -3.6641
-3.5680 -3.5680 -0.0868 -0.0868 0.5226 0.5226 0.8334 0.8334
1.6420 1.6420 1.9525 1.9525 2.1333 2.1333 2.4815 2.4815
2.6457 2.6457 2.8079 2.8079 7.2119 7.2119 7.8295 7.8295
8.1429 8.1429 8.3247 8.3247
k = 0.2222 0.2222-0.0000 ( 19281 PWs) bands (ev):
-16.3913 -16.3913 -14.1159 -14.1159 -14.1141 -14.1141 -11.6004 -11.6004
-11.5919 -11.5919 -11.5272 -11.5272 -8.6203 -8.6203 -7.9507 -7.9507
-7.8651 -7.8651 -5.1229 -5.1229 -3.6680 -3.6680 -3.6623 -3.6623
-3.5138 -3.5138 -0.0978 -0.0978 0.4511 0.4511 0.7583 0.7583
1.6511 1.6511 1.9638 1.9638 2.1383 2.1383 2.4871 2.4871
2.6440 2.6440 2.7992 2.7992 7.3468 7.3468 7.7493 7.7493
8.1272 8.1272 8.2615 8.2615
k = 0.2083 0.2083-0.0000 ( 19277 PWs) bands (ev):
-16.3914 -16.3914 -14.1160 -14.1160 -14.1144 -14.1144 -11.6008 -11.6008
-11.5932 -11.5932 -11.5272 -11.5272 -8.6375 -8.6375 -7.9361 -7.9361
-7.8574 -7.8574 -5.1232 -5.1232 -3.6681 -3.6681 -3.6616 -3.6616
-3.4566 -3.4566 -0.1084 -0.1084 0.3815 0.3815 0.6797 0.6797
1.6620 1.6620 1.9767 1.9767 2.1427 2.1427 2.4935 2.4935
2.6455 2.6455 2.7928 2.7928 7.4770 7.4770 7.6688 7.6688
8.0909 8.0909 8.1933 8.1933
k = 0.1944 0.1944-0.0000 ( 19269 PWs) bands (ev):
-16.3914 -16.3914 -14.1160 -14.1160 -14.1147 -14.1147 -11.6012 -11.6012
-11.5945 -11.5945 -11.5271 -11.5271 -8.6538 -8.6538 -7.9217 -7.9217
-7.8503 -7.8503 -5.1236 -5.1236 -3.6684 -3.6684 -3.6615 -3.6615
-3.3981 -3.3981 -0.1188 -0.1188 0.3143 0.3143 0.5991 0.5991
1.6738 1.6738 1.9910 1.9910 2.1465 2.1465 2.5006 2.5006
2.6501 2.6501 2.7885 2.7885 7.5746 7.5746 7.6165 7.6165
8.0493 8.0493 8.1270 8.1270
k = 0.1806 0.1806-0.0000 ( 19265 PWs) bands (ev):
-16.3915 -16.3915 -14.1161 -14.1161 -14.1149 -14.1149 -11.6016 -11.6016
-11.5957 -11.5957 -11.5270 -11.5270 -8.6691 -8.6691 -7.9077 -7.9077
-7.8438 -7.8438 -5.1241 -5.1241 -3.6688 -3.6688 -3.6620 -3.6620
-3.3390 -3.3390 -0.1288 -0.1288 0.2502 0.2502 0.5176 0.5176
1.6858 1.6858 2.0065 2.0065 2.1495 2.1495 2.5083 2.5083
2.6574 2.6574 2.7859 2.7859 7.5048 7.5048 7.7266 7.7266
8.0069 8.0069 8.0643 8.0643
k = 0.1667 0.1667-0.0000 ( 19247 PWs) bands (ev):
-16.3915 -16.3915 -14.1162 -14.1162 -14.1151 -14.1151 -11.6020 -11.6020
-11.5969 -11.5969 -11.5270 -11.5270 -8.6834 -8.6834 -7.8942 -7.8942
-7.8378 -7.8378 -5.1246 -5.1246 -3.6693 -3.6693 -3.6627 -3.6627
-3.2801 -3.2801 -0.1387 -0.1387 0.1895 0.1895 0.4363 0.4363
1.6976 1.6976 2.0228 2.0228 2.1520 2.1520 2.5164 2.5164
2.6672 2.6672 2.7846 2.7846 7.4283 7.4283 7.8358 7.8358
7.9659 7.9659 8.0074 8.0074
k = 0.1528 0.1528-0.0000 ( 19273 PWs) bands (ev):
-16.3916 -16.3916 -14.1163 -14.1163 -14.1154 -14.1154 -11.6023 -11.6023
-11.5980 -11.5980 -11.5269 -11.5269 -8.6967 -8.6967 -7.8812 -7.8812
-7.8324 -7.8324 -5.1251 -5.1251 -3.6697 -3.6697 -3.6637 -3.6637
-3.2218 -3.2218 -0.1483 -0.1483 0.1328 0.1328 0.3565 0.3565
1.7090 1.7090 2.0396 2.0396 2.1537 2.1537 2.5249 2.5249
2.6790 2.6790 2.7845 2.7845 7.3542 7.3542 7.9034 7.9034
7.9315 7.9315 7.9824 7.9824
k = 0.1389 0.1389-0.0000 ( 19283 PWs) bands (ev):
-16.3916 -16.3916 -14.1163 -14.1163 -14.1156 -14.1156 -11.6027 -11.6027
-11.5990 -11.5990 -11.5269 -11.5269 -8.7090 -8.7090 -7.8690 -7.8690
-7.8274 -7.8274 -5.1256 -5.1256 -3.6702 -3.6702 -3.6647 -3.6647
-3.1648 -3.1648 -0.1579 -0.1579 0.0804 0.0804 0.2791 0.2791
1.7196 1.7196 2.0564 2.0564 2.1549 2.1549 2.5335 2.5335
2.6923 2.6923 2.7852 2.7852 7.2835 7.2835 7.8763 7.8763
7.8900 7.8900 8.0535 8.0535
k = 0.1250 0.1250-0.0000 ( 19289 PWs) bands (ev):
-16.3917 -16.3917 -14.1164 -14.1164 -14.1158 -14.1158 -11.6030 -11.6030
-11.6000 -11.6000 -11.5268 -11.5268 -8.7202 -8.7202 -7.8575 -7.8575
-7.8230 -7.8230 -5.1261 -5.1261 -3.6706 -3.6706 -3.6659 -3.6659
-3.1096 -3.1096 -0.1678 -0.1678 0.0327 0.0327 0.2054 0.2054
1.7294 1.7294 2.0727 2.0727 2.1556 2.1556 2.5422 2.5422
2.7068 2.7068 2.7865 2.7865 7.2170 7.2170 7.8375 7.8375
7.8461 7.8461 8.1266 8.1266
k = 0.1111 0.1111-0.0000 ( 19275 PWs) bands (ev):
-16.3917 -16.3917 -14.1164 -14.1164 -14.1160 -14.1160 -11.6032 -11.6032
-11.6009 -11.6009 -11.5268 -11.5268 -8.7302 -8.7302 -7.8470 -7.8470
-7.8191 -7.8191 -5.1266 -5.1266 -3.6710 -3.6710 -3.6671 -3.6671
-3.0572 -3.0572 -0.1783 -0.1783 -0.0096 -0.0096 0.1364 0.1364
1.7383 1.7383 2.0883 2.0883 2.1559 2.1559 2.5507 2.5507
2.7218 2.7218 2.7883 2.7883 7.1553 7.1553 7.7981 7.7981
7.8067 7.8067 8.1693 8.1693
k = 0.0972 0.0972-0.0000 ( 19259 PWs) bands (ev):
-16.3918 -16.3918 -14.1165 -14.1165 -14.1161 -14.1161 -11.6035 -11.6035
-11.6017 -11.6017 -11.5268 -11.5268 -8.7391 -8.7391 -7.8375 -7.8375
-7.8157 -7.8157 -5.1271 -5.1271 -3.6714 -3.6714 -3.6682 -3.6682
-3.0080 -3.0080 -0.1899 -0.1899 -0.0460 -0.0460 0.0732 0.0732
1.7462 1.7462 2.1027 2.1027 2.1559 2.1559 2.5589 2.5589
2.7369 2.7369 2.7902 2.7902 7.0990 7.0990 7.7613 7.7613
7.7710 7.7710 8.1727 8.1727
k = 0.0833 0.0833-0.0000 ( 19283 PWs) bands (ev):
-16.3918 -16.3918 -14.1165 -14.1165 -14.1163 -14.1163 -11.6037 -11.6037
-11.6024 -11.6024 -11.5267 -11.5267 -8.7469 -8.7469 -7.8290 -7.8290
-7.8127 -7.8127 -5.1275 -5.1275 -3.6718 -3.6718 -3.6693 -3.6693
-2.9631 -2.9631 -0.2032 -0.2032 -0.0760 -0.0760 0.0169 0.0169
1.7531 1.7531 2.1157 2.1157 2.1556 2.1556 2.5665 2.5665
2.7514 2.7514 2.7923 2.7923 7.0488 7.0488 7.7285 7.7285
7.7384 7.7384 8.1572 8.1572
k = 0.0694 0.0694-0.0000 ( 19287 PWs) bands (ev):
-16.3918 -16.3918 -14.1166 -14.1166 -14.1164 -14.1164 -11.6039 -11.6039
-11.6030 -11.6030 -11.5267 -11.5267 -8.7535 -8.7535 -7.8217 -7.8217
-7.8103 -7.8103 -5.1279 -5.1279 -3.6721 -3.6721 -3.6703 -3.6703
-2.9231 -2.9231 -0.2183 -0.2183 -0.0991 -0.0991 -0.0314 -0.0314
1.7590 1.7590 2.1270 2.1270 2.1552 2.1552 2.5734 2.5734
2.7648 2.7648 2.7942 2.7942 7.0053 7.0053 7.7004 7.7004
7.7092 7.7092 8.1382 8.1382
k = 0.0556 0.0556-0.0000 ( 19291 PWs) bands (ev):
-16.3918 -16.3918 -14.1166 -14.1166 -14.1165 -14.1165 -11.6041 -11.6041
-11.6035 -11.6035 -11.5267 -11.5267 -8.7589 -8.7589 -7.8156 -7.8156
-7.8082 -7.8082 -5.1283 -5.1283 -3.6723 -3.6723 -3.6712 -3.6712
-2.8890 -2.8890 -0.2345 -0.2345 -0.1159 -0.1159 -0.0711 -0.0711
1.7638 1.7638 2.1365 2.1365 2.1548 2.1548 2.5793 2.5793
2.7766 2.7766 2.7960 2.7960 6.9689 6.9689 7.6773 7.6773
7.6839 7.6839 8.1207 8.1207
k = 0.0417 0.0417-0.0000 ( 19297 PWs) bands (ev):
-16.3919 -16.3919 -14.1166 -14.1166 -14.1166 -14.1166 -11.6042 -11.6042
-11.6039 -11.6039 -11.5267 -11.5267 -8.7632 -8.7632 -7.8109 -7.8109
-7.8067 -7.8067 -5.1285 -5.1285 -3.6725 -3.6725 -3.6719 -3.6719
-2.8615 -2.8615 -0.2502 -0.2502 -0.1274 -0.1274 -0.1016 -0.1016
1.7676 1.7676 2.1440 2.1440 2.1544 2.1544 2.5841 2.5841
2.7863 2.7863 2.7975 2.7975 6.9400 6.9400 7.6591 7.6591
7.6634 7.6634 8.1061 8.1062
k = 0.0278 0.0278-0.0000 ( 19291 PWs) bands (ev):
-16.3919 -16.3919 -14.1166 -14.1166 -14.1166 -14.1166 -11.6043 -11.6043
-11.6042 -11.6042 -11.5266 -11.5266 -8.7662 -8.7662 -7.8074 -7.8074
-7.8055 -7.8055 -5.1287 -5.1287 -3.6727 -3.6727 -3.6724 -3.6724
-2.8413 -2.8413 -0.2633 -0.2633 -0.1346 -0.1346 -0.1231 -0.1231
1.7703 1.7703 2.1494 2.1494 2.1541 2.1541 2.5877 2.5877
2.7935 2.7935 2.7986 2.7986 6.9192 6.9192 7.6461 7.6461
7.6482 7.6482 8.0955 8.0955
k = 0.0139 0.0139-0.0000 ( 19291 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1167 -14.1167 -11.6044 -11.6044
-11.6043 -11.6043 -11.5266 -11.5266 -8.7680 -8.7680 -7.8053 -7.8053
-7.8049 -7.8049 -5.1289 -5.1289 -3.6728 -3.6728 -3.6727 -3.6727
-2.8289 -2.8289 -0.2720 -0.2720 -0.1387 -0.1387 -0.1357 -0.1357
1.7719 1.7719 2.1527 2.1527 2.1539 2.1539 2.5898 2.5898
2.7980 2.7980 2.7993 2.7993 6.9065 6.9065 7.6383 7.6383
7.6388 7.6388 8.0890 8.0892
k = 0.0000 0.0000 0.0000 ( 19309 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1167 -14.1167 -11.6044 -11.6044
-11.6044 -11.6044 -11.5266 -11.5266 -8.7686 -8.7686 -7.8046 -7.8046
-7.8046 -7.8046 -5.1289 -5.1289 -3.6728 -3.6728 -3.6728 -3.6728
-2.8247 -2.8247 -0.2750 -0.2750 -0.1399 -0.1399 -0.1399 -0.1399
1.7725 1.7725 2.1538 2.1538 2.1538 2.1538 2.5906 2.5906
2.7995 2.7995 2.7995 2.7995 6.9023 6.9023 7.6357 7.6357
7.6357 7.6357 8.0867 8.0867
k = 0.0000 0.0000 0.0000 ( 19309 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1167 -14.1167 -11.6044 -11.6044
-11.6044 -11.6044 -11.5266 -11.5266 -8.7686 -8.7686 -7.8046 -7.8046
-7.8046 -7.8046 -5.1289 -5.1289 -3.6728 -3.6728 -3.6728 -3.6728
-2.8247 -2.8247 -0.2750 -0.2750 -0.1399 -0.1399 -0.1399 -0.1399
1.7725 1.7725 2.1538 2.1538 2.1538 2.1538 2.5906 2.5906
2.7995 2.7995 2.7995 2.7995 6.9023 6.9023 7.6357 7.6357
7.6357 7.6357 8.0867 8.0867
k = 0.0111 0.0111 0.0111 ( 19285 PWs) bands (ev):
-16.3919 -16.3919 -14.1167 -14.1167 -14.1167 -14.1167 -11.6043 -11.6043
-11.6043 -11.6043 -11.5266 -11.5266 -8.7681 -8.7681 -7.8051 -7.8051
-7.8051 -7.8051 -5.1289 -5.1289 -3.6728 -3.6728 -3.6727 -3.6727
-2.8287 -2.8287 -0.2721 -0.2721 -0.1382 -0.1382 -0.1365 -0.1365
1.7720 1.7720 2.1527 2.1527 2.1540 2.1540 2.5899 2.5899
2.7979 2.7979 2.7994 2.7994 6.9064 6.9064 7.6384 7.6384
7.6385 7.6385 8.0889 8.0890
k = 0.0222 0.0222 0.0222 ( 19285 PWs) bands (ev):
-16.3919 -16.3919 -14.1166 -14.1166 -14.1166 -14.1166 -11.6042 -11.6042
-11.6042 -11.6042 -11.5266 -11.5266 -8.7663 -8.7663 -7.8065 -7.8065
-7.8064 -7.8064 -5.1287 -5.1287 -3.6727 -3.6727 -3.6724 -3.6724
-2.8406 -2.8406 -0.2634 -0.2634 -0.1328 -0.1328 -0.1260 -0.1260
1.7704 1.7704 2.1493 2.1493 2.1544 2.1544 2.5878 2.5878
2.7934 2.7934 2.7990 2.7990 6.9185 6.9185 7.6464 7.6464
7.6470 7.6470 8.0955 8.0959
k = 0.0333 0.0333 0.0333 ( 19279 PWs) bands (ev):
-16.3919 -16.3919 -14.1166 -14.1166 -14.1166 -14.1166 -11.6041 -11.6041
-11.6041 -11.6041 -11.5266 -11.5266 -8.7634 -8.7634 -7.8087 -7.8087
-7.8085 -7.8085 -5.1285 -5.1285 -3.6726 -3.6726 -3.6719 -3.6719
-2.8602 -2.8602 -0.2495 -0.2495 -0.1240 -0.1240 -0.1084 -0.1084
1.7678 1.7678 2.1437 2.1437 2.1551 2.1551 2.5844 2.5844
2.7859 2.7859 2.7984 2.7984 6.9385 6.9385 7.6595 7.6595
7.6608 7.6608 8.1063 8.1064
k = 0.0444 0.0444 0.0444 ( 19297 PWs) bands (ev):
-16.3918 -16.3918 -14.1165 -14.1165 -14.1165 -14.1165 -11.6038 -11.6038
-11.6038 -11.6038 -11.5267 -11.5267 -8.7593 -8.7593 -7.8119 -7.8119
-7.8114 -7.8114 -5.1283 -5.1283 -3.6724 -3.6724 -3.6712 -3.6712
-2.8870 -2.8870 -0.2310 -0.2310 -0.1117 -0.1117 -0.0835 -0.0835
1.7641 1.7641 2.1359 2.1359 2.1559 2.1559 2.5798 2.5798
2.7760 2.7760 2.7977 2.7977 6.9661 6.9661 7.6774 7.6774
7.6798 7.6798 8.1207 8.1208
k = 0.0556 0.0556 0.0556 ( 19279 PWs) bands (ev):
-16.3918 -16.3918 -14.1165 -14.1165 -14.1165 -14.1165 -11.6035 -11.6035
-11.6035 -11.6035 -11.5267 -11.5267 -8.7541 -8.7541 -7.8159 -7.8159
-7.8152 -7.8152 -5.1280 -5.1280 -3.6722 -3.6722 -3.6703 -3.6703
-2.9205 -2.9205 -0.2084 -0.2084 -0.0958 -0.0958 -0.0513 -0.0513
1.7595 1.7595 2.1259 2.1259 2.1567 2.1567 2.5742 2.5742
2.7638 2.7638 2.7970 2.7970 7.0009 7.0009 7.6996 7.6996
7.7033 7.7033 8.1378 8.1378
k = 0.0667 0.0667 0.0667 ( 19291 PWs) bands (ev):
-16.3918 -16.3918 -14.1164 -14.1164 -14.1164 -14.1164 -11.6031 -11.6031
-11.6031 -11.6031 -11.5267 -11.5267 -8.7478 -8.7478 -7.8207 -7.8207
-7.8198 -7.8198 -5.1276 -5.1276 -3.6720 -3.6720 -3.6693 -3.6693
-2.9600 -2.9600 -0.1822 -0.1822 -0.0766 -0.0766 -0.0119 -0.0119
1.7538 1.7538 2.1140 2.1140 2.1575 2.1575 2.5678 2.5678
2.7500 2.7500 2.7963 2.7963 7.0424 7.0424 7.7256 7.7256
7.7310 7.7310 8.1552 8.1552
k = 0.0778 0.0778 0.0778 ( 19267 PWs) bands (ev):
-16.3918 -16.3918 -14.1163 -14.1163 -14.1163 -14.1163 -11.6027 -11.6027
-11.6026 -11.6026 -11.5268 -11.5268 -8.7403 -8.7403 -7.8263 -7.8263
-7.8251 -7.8251 -5.1271 -5.1271 -3.6718 -3.6718 -3.6681 -3.6681
-3.0051 -3.0051 -0.1528 -0.1528 -0.0540 -0.0540 0.0342 0.0342
1.7472 1.7472 2.1002 2.1002 2.1579 2.1579 2.5609 2.5609
2.7351 2.7351 2.7958 2.7958 7.0901 7.0901 7.7549 7.7549
7.7621 7.7621 8.1679 8.1679
k = 0.0889 0.0889 0.0889 ( 19255 PWs) bands (ev):
-16.3917 -16.3917 -14.1162 -14.1162 -14.1162 -14.1162 -11.6021 -11.6021
-11.6021 -11.6021 -11.5268 -11.5268 -8.7317 -8.7317 -7.8328 -7.8328
-7.8311 -7.8311 -5.1267 -5.1267 -3.6716 -3.6716 -3.6669 -3.6669
-3.0549 -3.0549 -0.1203 -0.1203 -0.0280 -0.0280 0.0863 0.0863
1.7397 1.7397 2.0846 2.0846 2.1577 2.1577 2.5535 2.5535
2.7198 2.7198 2.7956 2.7956 7.1431 7.1431 7.7870 7.7870
7.7963 7.7963 8.1648 8.1648
k = 0.1000 0.1000 0.1000 ( 19255 PWs) bands (ev):
-16.3917 -16.3917 -14.1161 -14.1161 -14.1161 -14.1161 -11.6016 -11.6016
-11.6015 -11.6015 -11.5268 -11.5268 -8.7220 -8.7220 -7.8399 -7.8399
-7.8379 -7.8379 -5.1262 -5.1262 -3.6713 -3.6713 -3.6656 -3.6656
-3.1088 -3.1088 -0.0846 -0.0846 0.0011 0.0011 0.1437 0.1437
1.7315 1.7315 2.0675 2.0675 2.1566 2.1566 2.5461 2.5461
2.7048 2.7048 2.7957 2.7957 7.2008 7.2008 7.8213 7.8213
7.8328 7.8328 8.1331 8.1331
k = 0.1111 0.1111 0.1111 ( 19273 PWs) bands (ev):
-16.3916 -16.3916 -14.1160 -14.1160 -14.1160 -14.1160 -11.6009 -11.6009
-11.6009 -11.6009 -11.5269 -11.5269 -8.7112 -8.7112 -7.8477 -7.8477
-7.8453 -7.8453 -5.1258 -5.1258 -3.6712 -3.6712 -3.6643 -3.6643
-3.1663 -3.1663 -0.0458 -0.0458 0.0334 0.0334 0.2055 0.2055
1.7226 1.7226 2.0490 2.0490 2.1544 2.1544 2.5389 2.5389
2.6908 2.6908 2.7963 2.7963 7.2622 7.2622 7.8573 7.8573
7.8712 7.8712 8.0738 8.0738
k = 0.1222 0.1222 0.1222 ( 19261 PWs) bands (ev):
-16.3916 -16.3916 -14.1158 -14.1158 -14.1158 -14.1158 -11.6002 -11.6002
-11.6002 -11.6002 -11.5269 -11.5269 -8.6994 -8.6994 -7.8562 -7.8562
-7.8533 -7.8533 -5.1253 -5.1253 -3.6710 -3.6710 -3.6631 -3.6631
-3.2267 -3.2267 -0.0039 -0.0039 0.0688 0.0688 0.2710 0.2710
1.7134 1.7134 2.0293 2.0293 2.1505 2.1505 2.5323 2.5323
2.6785 2.6785 2.7974 2.7974 7.3264 7.3264 7.8948 7.8948
7.9111 7.9111 7.9967 7.9967
k = 0.1333 0.1333 0.1333 ( 19252 PWs) bands (ev):
-16.3915 -16.3915 -14.1157 -14.1157 -14.1157 -14.1157 -11.5995 -11.5995
-11.5994 -11.5994 -11.5270 -11.5270 -8.6865 -8.6865 -7.8653 -7.8653
-7.8618 -7.8618 -5.1249 -5.1249 -3.6710 -3.6710 -3.6620 -3.6620
-3.2895 -3.2895 0.0412 0.0412 0.1071 0.1071 0.3393 0.3393
1.7040 1.7040 2.0087 2.0087 2.1446 2.1446 2.5267 2.5267
2.6684 2.6684 2.7992 2.7992 7.3920 7.3920 7.9089 7.9089
7.9333 7.9333 7.9523 7.9523
k = 0.1444 0.1444 0.1444 ( 19276 PWs) bands (ev):
-16.3915 -16.3915 -14.1155 -14.1155 -14.1155 -14.1155 -11.5987 -11.5987
-11.5986 -11.5986 -11.5270 -11.5270 -8.6727 -8.6727 -7.8748 -7.8748
-7.8709 -7.8709 -5.1245 -5.1245 -3.6710 -3.6710 -3.6611 -3.6611
-3.3542 -3.3542 0.0894 0.0894 0.1481 0.1481 0.4096 0.4096
1.6948 1.6948 1.9874 1.9874 2.1364 2.1364 2.5227 2.5227
2.6610 2.6610 2.8016 2.8016 7.4574 7.4574 7.8144 7.8144
7.9727 7.9727 7.9945 7.9945
k = 0.1556 0.1556 0.1556 ( 19258 PWs) bands (ev):
-16.3914 -16.3914 -14.1153 -14.1153 -14.1153 -14.1153 -11.5978 -11.5978
-11.5978 -11.5978 -11.5271 -11.5271 -8.6578 -8.6578 -7.8849 -7.8849
-7.8804 -7.8804 -5.1241 -5.1241 -3.6710 -3.6710 -3.6605 -3.6605
-3.4202 -3.4202 0.1407 0.1407 0.1918 0.1918 0.4812 0.4812
1.6863 1.6863 1.9658 1.9658 2.1258 2.1258 2.5207 2.5207
2.6564 2.6564 2.8048 2.8048 7.5189 7.5189 7.7174 7.7174
8.0126 8.0126 8.0374 8.0374
k = 0.1667 0.1667 0.1667 ( 19273 PWs) bands (ev):
-16.3914 -16.3914 -14.1152 -14.1152 -14.1152 -14.1152 -11.5969 -11.5969
-11.5969 -11.5969 -11.5272 -11.5272 -8.6420 -8.6420 -7.8954 -7.8954
-7.8903 -7.8903 -5.1239 -5.1239 -3.6712 -3.6712 -3.6605 -3.6605
-3.4870 -3.4870 0.1950 0.1950 0.2379 0.2379 0.5532 0.5532
1.6788 1.6788 1.9440 1.9440 2.1126 2.1126 2.5212 2.5212
2.6547 2.6547 2.8088 2.8088 7.5512 7.5512 7.6430 7.6430
8.0524 8.0524 8.0809 8.0809
k = 0.1778 0.1778 0.1778 ( 19261 PWs) bands (ev):
-16.3913 -16.3913 -14.1150 -14.1150 -14.1150 -14.1150 -11.5960 -11.5960
-11.5960 -11.5960 -11.5272 -11.5272 -8.6254 -8.6254 -7.9062 -7.9062
-7.9006 -7.9006 -5.1237 -5.1237 -3.6715 -3.6715 -3.6620 -3.6620
-3.5533 -3.5533 0.2522 0.2522 0.2863 0.2863 0.6249 0.6249
1.6730 1.6730 1.9225 1.9225 2.0971 2.0971 2.5248 2.5248
2.6558 2.6558 2.8135 2.8135 7.4770 7.4770 7.6677 7.6677
8.0913 8.0913 8.1246 8.1246
k = 0.1889 0.1889 0.1889 ( 19261 PWs) bands (ev):
-16.3912 -16.3912 -14.1148 -14.1148 -14.1148 -14.1148 -11.5950 -11.5950
-11.5950 -11.5950 -11.5273 -11.5273 -8.6078 -8.6078 -7.9174 -7.9174
-7.9111 -7.9111 -5.1236 -5.1236 -3.6719 -3.6719 -3.6701 -3.6701
-3.6137 -3.6137 0.3122 0.3122 0.3366 0.3366 0.6952 0.6952
1.6694 1.6694 1.9015 1.9015 2.0795 2.0795 2.5315 2.5315
2.6597 2.6597 2.8191 2.8191 7.3687 7.3687 7.7176 7.7176
8.1275 8.1275 8.1677 8.1677
k = 0.2000 0.2000 0.2000 ( 19249 PWs) bands (ev):
-16.3912 -16.3912 -14.1146 -14.1146 -14.1146 -14.1146 -11.5940 -11.5940
-11.5940 -11.5940 -11.5274 -11.5274 -8.5895 -8.5895 -7.9288 -7.9288
-7.9219 -7.9219 -5.1236 -5.1236 -3.7090 -3.7090 -3.6724 -3.6724
-3.6438 -3.6438 0.3748 0.3748 0.3887 0.3887 0.7633 0.7633
1.6687 1.6687 1.8813 1.8813 2.0606 2.0606 2.5417 2.5417
2.6660 2.6660 2.8255 2.8255 7.2539 7.2539 7.7629 7.7629
8.1563 8.1563 8.2083 8.2083
k = 0.2111 0.2111 0.2111 ( 19255 PWs) bands (ev):
-16.3911 -16.3911 -14.1144 -14.1144 -14.1144 -14.1144 -11.5930 -11.5930
-11.5930 -11.5930 -11.5274 -11.5274 -8.5704 -8.5704 -7.9404 -7.9404
-7.9329 -7.9329 -5.1237 -5.1237 -3.7722 -3.7722 -3.6731 -3.6731
-3.6499 -3.6499 0.4397 0.4397 0.4422 0.4422 0.8282 0.8282
1.6714 1.6714 1.8624 1.8624 2.0409 2.0409 2.5554 2.5554
2.6746 2.6746 2.8327 2.8327 7.1358 7.1358 7.7976 7.7976
8.1662 8.1662 8.2402 8.2402
k = 0.2222 0.2222 0.2222 ( 19249 PWs) bands (ev):
-16.3911 -16.3911 -14.1142 -14.1142 -14.1142 -14.1142 -11.5920 -11.5920
-11.5919 -11.5919 -11.5275 -11.5275 -8.5507 -8.5507 -7.9521 -7.9521
-7.9440 -7.9440 -5.1240 -5.1240 -3.8393 -3.8393 -3.6739 -3.6739
-3.6520 -3.6520 0.4967 0.4967 0.5066 0.5066 0.8890 0.8890
1.6780 1.6780 1.8451 1.8451 2.0213 2.0213 2.5728 2.5728
2.6852 2.6852 2.8407 2.8407 7.0153 7.0153 7.8157 7.8157
8.1340 8.1340 8.2452 8.2452
k = 0.2333 0.2333 0.2333 ( 19249 PWs) bands (ev):
-16.3910 -16.3910 -14.1140 -14.1140 -14.1140 -14.1140 -11.5909 -11.5909
-11.5909 -11.5909 -11.5276 -11.5276 -8.5303 -8.5303 -7.9638 -7.9638
-7.9552 -7.9552 -5.1243 -5.1243 -3.9070 -3.9070 -3.6748 -3.6748
-3.6533 -3.6533 0.5519 0.5519 0.5752 0.5752 0.9451 0.9451
1.6886 1.6886 1.8298 1.8298 2.0029 2.0029 2.5939 2.5939
2.6977 2.6977 2.8495 2.8495 6.8929 6.8929 7.8096 7.8096
8.0511 8.0511 8.2166 8.2166
k = 0.2444 0.2444 0.2444 ( 19243 PWs) bands (ev):
-16.3909 -16.3909 -14.1138 -14.1138 -14.1138 -14.1138 -11.5898 -11.5898
-11.5898 -11.5898 -11.5277 -11.5277 -8.5093 -8.5093 -7.9756 -7.9756
-7.9664 -7.9664 -5.1248 -5.1248 -3.9743 -3.9743 -3.6758 -3.6758
-3.6547 -3.6547 0.6071 0.6071 0.6447 0.6447 0.9960 0.9960
1.7024 1.7024 1.8170 1.8170 1.9870 1.9870 2.6190 2.6190
2.7119 2.7119 2.8591 2.8591 6.7689 6.7689 7.7727 7.7727
7.9386 7.9386 8.1861 8.1861
k = 0.2556 0.2556 0.2556 ( 19249 PWs) bands (ev):
-16.3909 -16.3909 -14.1136 -14.1136 -14.1136 -14.1136 -11.5888 -11.5888
-11.5887 -11.5887 -11.5277 -11.5277 -8.4879 -8.4879 -7.9873 -7.9873
-7.9775 -7.9775 -5.1253 -5.1253 -4.0408 -4.0408 -3.6770 -3.6770
-3.6561 -3.6561 0.6619 0.6619 0.7143 0.7143 1.0424 1.0424
1.7180 1.7180 1.8073 1.8073 1.9756 1.9756 2.6483 2.6483
2.7275 2.7275 2.8695 2.8695 6.6437 6.6437 7.7062 7.7062
7.8134 7.8134 8.1685 8.1685
k = 0.2667 0.2667 0.2667 ( 19252 PWs) bands (ev):
-16.3908 -16.3908 -14.1134 -14.1134 -14.1134 -14.1134 -11.5877 -11.5877
-11.5876 -11.5876 -11.5278 -11.5278 -8.4661 -8.4661 -7.9989 -7.9989
-7.9886 -7.9886 -5.1260 -5.1260 -4.1064 -4.1064 -3.6783 -3.6783
-3.6578 -3.6578 0.7156 0.7156 0.7825 0.7825 1.0854 1.0854
1.7323 1.7323 1.8010 1.8010 1.9714 1.9714 2.6821 2.6821
2.7443 2.7443 2.8806 2.8806 6.5176 6.5176 7.6182 7.6182
7.6828 7.6828 8.1609 8.1609
k = 0.2778 0.2778 0.2778 ( 19249 PWs) bands (ev):
-16.3907 -16.3907 -14.1131 -14.1131 -14.1131 -14.1131 -11.5866 -11.5866
-11.5865 -11.5865 -11.5279 -11.5279 -8.4440 -8.4440 -8.0104 -8.0104
-7.9995 -7.9995 -5.1268 -5.1268 -4.1707 -4.1707 -3.6796 -3.6796
-3.6597 -3.6597 0.7674 0.7674 0.8472 0.8472 1.1276 1.1276
1.7421 1.7421 1.7989 1.7989 1.9768 1.9768 2.7206 2.7206
2.7623 2.7623 2.8925 2.8925 6.3906 6.3906 7.5170 7.5170
7.5499 7.5499 8.1575 8.1575
k = 0.2889 0.2889 0.2889 ( 19240 PWs) bands (ev):
-16.3907 -16.3907 -14.1129 -14.1129 -14.1129 -14.1129 -11.5855 -11.5855
-11.5855 -11.5855 -11.5280 -11.5280 -8.4217 -8.4217 -8.0216 -8.0216
-8.0102 -8.0102 -5.1277 -5.1277 -4.2336 -4.2336 -3.6811 -3.6811
-3.6618 -3.6618 0.8166 0.8166 0.9054 0.9054 1.1726 1.1726
1.7451 1.7451 1.8016 1.8016 1.9929 1.9929 2.7640 2.7640
2.7814 2.7814 2.9049 2.9049 6.2632 6.2632 7.4081 7.4081
7.4162 7.4162 8.1541 8.1541
k = 0.3000 0.3000 0.3000 ( 19258 PWs) bands (ev):
-16.3906 -16.3906 -14.1127 -14.1127 -14.1127 -14.1127 -11.5845 -11.5845
-11.5844 -11.5844 -11.5280 -11.5280 -8.3993 -8.3993 -8.0325 -8.0325
-8.0206 -8.0206 -5.1287 -5.1287 -4.2948 -4.2948 -3.6827 -3.6827
-3.6642 -3.6642 0.8625 0.8625 0.9541 0.9541 1.2240 1.2240
1.7415 1.7415 1.8095 1.8095 2.0184 2.0184 2.7999 2.7999
2.8141 2.8141 2.9181 2.9181 6.1355 6.1355 7.2827 7.2827
7.2949 7.2949 8.1483 8.1483
k = 0.3111 0.3111 0.3111 ( 19246 PWs) bands (ev):
-16.3905 -16.3905 -14.1125 -14.1125 -14.1125 -14.1125 -11.5834 -11.5834
-11.5834 -11.5834 -11.5281 -11.5281 -8.3770 -8.3770 -8.0432 -8.0432
-8.0308 -8.0308 -5.1298 -5.1298 -4.3542 -4.3542 -3.6843 -3.6843
-3.6668 -3.6668 0.9043 0.9043 0.9916 0.9916 1.2842 1.2842
1.7332 1.7332 1.8232 1.8232 2.0501 2.0501 2.8205 2.8205
2.8683 2.8683 2.9318 2.9318 6.0078 6.0078 7.1503 7.1503
7.1793 7.1793 8.1391 8.1391
k = 0.3222 0.3222 0.3222 ( 19255 PWs) bands (ev):
-16.3905 -16.3905 -14.1124 -14.1124 -14.1123 -14.1123 -11.5824 -11.5824
-11.5824 -11.5824 -11.5282 -11.5282 -8.3548 -8.3548 -8.0535 -8.0535
-8.0406 -8.0406 -5.1310 -5.1310 -4.4116 -4.4116 -3.6859 -3.6859
-3.6695 -3.6695 0.9414 0.9414 1.0189 1.0189 1.3527 1.3527
1.7223 1.7223 1.8430 1.8430 2.0848 2.0848 2.8413 2.8413
2.9284 2.9284 2.9461 2.9461 5.8802 5.8802 7.0194 7.0194
7.0625 7.0625 8.1257 8.1257
k = 0.3333 0.3333 0.3333 ( 19255 PWs) bands (ev):
-16.3904 -16.3904 -14.1122 -14.1122 -14.1122 -14.1122 -11.5814 -11.5814
-11.5814 -11.5814 -11.5283 -11.5283 -8.3328 -8.3328 -8.0633 -8.0633
-8.0501 -8.0501 -5.1322 -5.1322 -4.4668 -4.4668 -3.6876 -3.6876
-3.6724 -3.6724 0.9735 0.9735 1.0381 1.0381 1.4275 1.4275
1.7105 1.7105 1.8688 1.8688 2.1204 2.1204 2.8624 2.8624
2.9608 2.9608 2.9939 2.9939 5.7531 5.7531 6.8907 6.8907
6.9456 6.9456 8.1080 8.1080
k = 0.3444 0.3444 0.3444 ( 19255 PWs) bands (ev):
-16.3904 -16.3904 -14.1120 -14.1120 -14.1120 -14.1120 -11.5805 -11.5805
-11.5805 -11.5805 -11.5283 -11.5283 -8.3113 -8.3113 -8.0727 -8.0727
-8.0591 -8.0591 -5.1334 -5.1334 -4.5196 -4.5196 -3.6893 -3.6893
-3.6754 -3.6754 1.0005 1.0005 1.0517 1.0517 1.5057 1.5057
1.6995 1.6995 1.9003 1.9003 2.1552 2.1552 2.8838 2.8838
2.9761 2.9761 3.0646 3.0646 5.6268 5.6268 6.7647 6.7647
6.8291 6.8291 8.0859 8.0859
k = 0.3556 0.3556 0.3556 ( 19240 PWs) bands (ev):
-16.3903 -16.3903 -14.1118 -14.1118 -14.1118 -14.1118 -11.5796 -11.5796
-11.5796 -11.5796 -11.5284 -11.5284 -8.2904 -8.2904 -8.0817 -8.0817
-8.0677 -8.0677 -5.1346 -5.1346 -4.5699 -4.5699 -3.6910 -3.6910
-3.6784 -3.6784 1.0226 1.0226 1.0613 1.0613 1.5823 1.5823
1.6931 1.6931 1.9370 1.9370 2.1883 2.1883 2.9055 2.9055
2.9917 2.9917 3.1398 3.1398 5.5015 5.5015 6.6420 6.6420
6.7136 6.7136 8.0596 8.0596
k = 0.3667 0.3667 0.3667 ( 19240 PWs) bands (ev):
-16.3903 -16.3903 -14.1117 -14.1117 -14.1117 -14.1117 -11.5787 -11.5787
-11.5787 -11.5787 -11.5284 -11.5284 -8.2702 -8.2702 -8.0900 -8.0900
-8.0758 -8.0758 -5.1359 -5.1359 -4.6174 -4.6174 -3.6927 -3.6927
-3.6815 -3.6815 1.0402 1.0402 1.0682 1.0682 1.6361 1.6361
1.7115 1.7115 1.9778 1.9778 2.2192 2.2192 2.9274 2.9274
3.0076 3.0076 3.2189 3.2189 5.3775 5.3775 6.5232 6.5232
6.5996 6.5996 8.0296 8.0296
k = 0.3778 0.3778 0.3778 ( 19234 PWs) bands (ev):
-16.3902 -16.3902 -14.1115 -14.1115 -14.1115 -14.1115 -11.5779 -11.5779
-11.5779 -11.5779 -11.5285 -11.5285 -8.2508 -8.2508 -8.0978 -8.0978
-8.0833 -8.0833 -5.1371 -5.1371 -4.6620 -4.6620 -3.6943 -3.6943
-3.6845 -3.6845 1.0538 1.0538 1.0733 1.0733 1.6435 1.6435
1.7773 1.7773 2.0216 2.0216 2.2476 2.2476 2.9495 2.9495
3.0238 3.0238 3.3012 3.3012 5.2554 5.2554 6.4088 6.4088
6.4877 6.4877 7.9964 7.9964
k = 0.3889 0.3889 0.3889 ( 19225 PWs) bands (ev):
-16.3902 -16.3902 -14.1114 -14.1114 -14.1114 -14.1114 -11.5772 -11.5772
-11.5772 -11.5772 -11.5285 -11.5285 -8.2326 -8.2326 -8.1050 -8.1050
-8.0903 -8.0903 -5.1384 -5.1384 -4.7035 -4.7035 -3.6959 -3.6959
-3.6875 -3.6875 1.0640 1.0640 1.0770 1.0770 1.6375 1.6375
1.8567 1.8567 2.0672 2.0672 2.2734 2.2734 2.9719 2.9719
3.0402 3.0402 3.3857 3.3857 5.1355 5.1355 6.2997 6.2997
6.3786 6.3786 7.9611 7.9611
k = 0.4000 0.4000 0.4000 ( 19258 PWs) bands (ev):
-16.3902 -16.3902 -14.1112 -14.1112 -14.1112 -14.1112 -11.5765 -11.5765
-11.5765 -11.5765 -11.5286 -11.5286 -8.2155 -8.2155 -8.1114 -8.1114
-8.0967 -8.0967 -5.1395 -5.1395 -4.7417 -4.7417 -3.6973 -3.6973
-3.6903 -3.6903 1.0716 1.0716 1.0798 1.0798 1.6297 1.6297
1.9368 1.9368 2.1133 2.1133 2.2965 2.2965 2.9944 2.9944
3.0566 3.0566 3.4717 3.4717 5.0184 5.0184 6.1965 6.1965
6.2728 6.2728 7.9246 7.9246
k = 0.4111 0.4111 0.4111 ( 19268 PWs) bands (ev):
-16.3901 -16.3901 -14.1111 -14.1111 -14.1111 -14.1111 -11.5759 -11.5759
-11.5758 -11.5758 -11.5286 -11.5286 -8.1999 -8.1999 -8.1172 -8.1172
-8.1026 -8.1026 -5.1407 -5.1407 -4.7764 -4.7764 -3.6987 -3.6987
-3.6930 -3.6930 1.0770 1.0770 1.0818 1.0818 1.6222 1.6222
2.0146 2.0146 2.1586 2.1586 2.3171 2.3171 3.0172 3.0172
3.0729 3.0729 3.5581 3.5581 4.9047 4.9047 6.1002 6.1002
6.1713 6.1713 7.8883 7.8883
k = 0.4222 0.4222 0.4222 ( 19262 PWs) bands (ev):
-16.3901 -16.3901 -14.1110 -14.1110 -14.1110 -14.1110 -11.5753 -11.5753
-11.5753 -11.5753 -11.5287 -11.5287 -8.1859 -8.1859 -8.1220 -8.1220
-8.1077 -8.1077 -5.1417 -5.1417 -4.8075 -4.8075 -3.7000 -3.7000
-3.6955 -3.6955 1.0807 1.0807 1.0833 1.0833 1.6153 1.6153
2.0882 2.0882 2.2017 2.2017 2.3352 2.3352 3.0402 3.0402
3.0887 3.0887 3.6439 3.6439 4.7950 4.7950 6.0117 6.0117
6.0752 6.0752 7.8531 7.8531
k = 0.4333 0.4333 0.4333 ( 19292 PWs) bands (ev):
-16.3901 -16.3901 -14.1109 -14.1109 -14.1109 -14.1109 -11.5748 -11.5748
-11.5748 -11.5748 -11.5287 -11.5287 -8.1739 -8.1739 -8.1259 -8.1259
-8.1123 -8.1123 -5.1426 -5.1426 -4.8348 -4.8348 -3.7011 -3.7011
-3.6977 -3.6977 1.0832 1.0832 1.0845 1.0845 1.6094 1.6094
2.1561 2.1561 2.2416 2.2416 2.3508 2.3508 3.0631 3.0631
3.1039 3.1039 3.7281 3.7281 4.6902 4.6902 5.9319 5.9319
5.9856 5.9856 7.8204 7.8204
k = 0.4444 0.4444 0.4444 ( 19280 PWs) bands (ev):
-16.3901 -16.3901 -14.1108 -14.1108 -14.1108 -14.1108 -11.5744 -11.5744
-11.5744 -11.5744 -11.5287 -11.5287 -8.1641 -8.1641 -8.1285 -8.1285
-8.1161 -8.1161 -5.1434 -5.1434 -4.8581 -4.8581 -3.7020 -3.7020
-3.6997 -3.6997 1.0848 1.0848 1.0853 1.0853 1.6044 1.6044
2.2168 2.2168 2.2772 2.2772 2.3640 2.3640 3.0857 3.0857
3.1180 3.1180 3.8097 3.8097 4.5912 4.5912 5.8620 5.8620
5.9043 5.9043 7.7911 7.7911
k = 0.4556 0.4556 0.4556 ( 19274 PWs) bands (ev):
-16.3900 -16.3900 -14.1108 -14.1108 -14.1108 -14.1108 -11.5740 -11.5740
-11.5740 -11.5740 -11.5288 -11.5288 -8.1571 -8.1571 -8.1296 -8.1296
-8.1193 -8.1193 -5.1441 -5.1441 -4.8774 -4.8774 -3.7028 -3.7028
-3.7013 -3.7013 1.0858 1.0858 1.0859 1.0859 1.6004 1.6004
2.2686 2.2686 2.3076 2.3076 2.3749 2.3749 3.1072 3.1072
3.1306 3.1306 3.8877 3.8877 4.4987 4.4987 5.8029 5.8029
5.8331 5.8331 7.7660 7.7660
k = 0.4667 0.4667 0.4667 ( 19277 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5737 -11.5737
-11.5737 -11.5737 -11.5288 -11.5288 -8.1531 -8.1531 -8.1289 -8.1289
-8.1218 -8.1218 -5.1447 -5.1447 -4.8925 -4.8925 -3.7035 -3.7035
-3.7026 -3.7026 1.0863 1.0863 1.0863 1.0863 1.5973 1.5973
2.3102 2.3102 2.3320 2.3320 2.3835 2.3835 3.1265 3.1265
3.1411 3.1411 3.9612 3.9612 4.4136 4.4136 5.7557 5.7557
5.7743 5.7743 7.7458 7.7458
k = 0.4778 0.4778 0.4778 ( 19277 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5735 -11.5735
-11.5735 -11.5735 -11.5288 -11.5288 -8.1513 -8.1513 -8.1272 -8.1272
-8.1236 -8.1236 -5.1451 -5.1451 -4.9034 -4.9034 -3.7040 -3.7040
-3.7036 -3.7036 1.0866 1.0866 1.0866 1.0866 1.5951 1.5951
2.3404 2.3404 2.3498 2.3498 2.3900 2.3900 3.1420 3.1420
3.1490 3.1490 4.0295 4.0295 4.3369 4.3369 5.7212 5.7212
5.7301 5.7301 7.7310 7.7310
k = 0.4889 0.4889 0.4889 ( 19241 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5734 -11.5734
-11.5734 -11.5734 -11.5288 -11.5288 -8.1508 -8.1508 -8.1256 -8.1256
-8.1247 -8.1247 -5.1454 -5.1454 -4.9099 -4.9099 -3.7042 -3.7042
-3.7041 -3.7041 1.0867 1.0867 1.0867 1.0867 1.5938 1.5938
2.3585 2.3585 2.3607 2.3607 2.3943 2.3943 3.1522 3.1522
3.1540 3.1540 4.0895 4.0895 4.2717 4.2717 5.7002 5.7002
5.7026 5.7026 7.7219 7.7219
k = 0.5000 0.5000 0.5000 ( 19208 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5734 -11.5734
-11.5734 -11.5734 -11.5288 -11.5288 -8.1507 -8.1507 -8.1250 -8.1250
-8.1250 -8.1250 -5.1455 -5.1455 -4.9121 -4.9121 -3.7043 -3.7043
-3.7043 -3.7043 1.0868 1.0868 1.0868 1.0868 1.5934 1.5934
2.3643 2.3643 2.3643 2.3643 2.3959 2.3959 3.1557 3.1557
3.1557 3.1557 4.1212 4.1212 4.2382 4.2382 5.6932 5.6932
5.6932 5.6932 7.7189 7.7189
k = 0.5000 0.5000 0.5000 ( 19208 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5734 -11.5734
-11.5734 -11.5734 -11.5288 -11.5288 -8.1507 -8.1507 -8.1250 -8.1250
-8.1250 -8.1250 -5.1455 -5.1455 -4.9121 -4.9121 -3.7043 -3.7043
-3.7043 -3.7043 1.0868 1.0868 1.0868 1.0868 1.5934 1.5934
2.3643 2.3643 2.3643 2.3643 2.3959 2.3959 3.1557 3.1557
3.1557 3.1557 4.1212 4.1212 4.2382 4.2382 5.6932 5.6932
5.6932 5.6932 7.7189 7.7189
k = 0.4861 0.5000 0.4861 ( 19254 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5734 -11.5734
-11.5734 -11.5734 -11.5288 -11.5288 -8.1508 -8.1508 -8.1256 -8.1256
-8.1247 -8.1247 -5.1454 -5.1454 -4.9098 -4.9098 -3.7042 -3.7042
-3.7041 -3.7041 1.0866 1.0866 1.0868 1.0868 1.5939 1.5939
2.3568 2.3568 2.3619 2.3619 2.3943 2.3943 3.1521 3.1521
3.1538 3.1538 4.0885 4.0885 4.2727 4.2727 5.6986 5.6986
5.7049 5.7049 7.7221 7.7221
k = 0.4722 0.5000 0.4722 ( 19274 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5736 -11.5736
-11.5735 -11.5735 -11.5288 -11.5288 -8.1513 -8.1513 -8.1272 -8.1272
-8.1237 -8.1237 -5.1451 -5.1451 -4.9030 -4.9030 -3.7039 -3.7039
-3.7036 -3.7036 1.0862 1.0862 1.0870 1.0870 1.5952 1.5952
2.3341 2.3341 2.3544 2.3544 2.3899 2.3899 3.1420 3.1420
3.1482 3.1482 4.0285 4.0285 4.3381 4.3381 5.7147 5.7147
5.7394 5.7394 7.7315 7.7315
k = 0.4583 0.5000 0.4583 ( 19266 PWs) bands (ev):
-16.3900 -16.3900 -14.1108 -14.1108 -14.1107 -14.1107 -11.5739 -11.5739
-11.5736 -11.5736 -11.5288 -11.5288 -8.1527 -8.1527 -8.1293 -8.1293
-8.1219 -8.1219 -5.1447 -5.1447 -4.8917 -4.8917 -3.7034 -3.7034
-3.7026 -3.7026 1.0854 1.0854 1.0871 1.0871 1.5975 1.5975
2.2969 2.2969 2.3409 2.3409 2.3839 2.3839 3.1266 3.1266
3.1389 3.1389 3.9626 3.9626 4.4127 4.4127 5.7415 5.7415
5.7947 5.7947 7.7470 7.7470
k = 0.4444 0.5000 0.4444 ( 19258 PWs) bands (ev):
-16.3900 -16.3900 -14.1108 -14.1108 -14.1107 -14.1107 -11.5744 -11.5744
-11.5737 -11.5737 -11.5288 -11.5288 -8.1558 -8.1558 -8.1315 -8.1315
-8.1190 -8.1190 -5.1441 -5.1441 -4.8760 -4.8760 -3.7027 -3.7027
-3.7013 -3.7013 1.0844 1.0844 1.0870 1.0870 1.6008 1.6008
2.2465 2.2465 2.3209 2.3209 2.3768 2.3768 3.1076 3.1076
3.1261 3.1261 3.8949 3.8949 4.4923 4.4923 5.7792 5.7792
5.8680 5.8680 7.7682 7.7682
k = 0.4306 0.5000 0.4306 ( 19284 PWs) bands (ev):
-16.3901 -16.3901 -14.1109 -14.1109 -14.1107 -14.1107 -11.5749 -11.5749
-11.5739 -11.5739 -11.5287 -11.5287 -8.1612 -8.1612 -8.1332 -8.1332
-8.1149 -8.1149 -5.1434 -5.1434 -4.8560 -4.8560 -3.7018 -3.7018
-3.6996 -3.6996 1.0830 1.0830 1.0866 1.0866 1.6050 1.6050
2.1846 2.1846 2.2946 2.2946 2.3686 2.3686 3.0865 3.0865
3.1101 3.1101 3.8268 3.8268 4.5748 4.5748 5.8278 5.8278
5.9566 5.9566 7.7948 7.7948
k = 0.4167 0.5000 0.4167 ( 19284 PWs) bands (ev):
-16.3901 -16.3901 -14.1111 -14.1111 -14.1108 -14.1108 -11.5756 -11.5756
-11.5741 -11.5741 -11.5287 -11.5287 -8.1688 -8.1688 -8.1343 -8.1343
-8.1095 -8.1095 -5.1425 -5.1425 -4.8318 -4.8318 -3.7007 -3.7007
-3.6977 -3.6977 1.0812 1.0812 1.0855 1.0855 1.6103 1.6103
2.1132 2.1132 2.2621 2.2621 2.3593 2.3593 3.0643 3.0643
3.0912 3.0912 3.7598 3.7598 4.6587 4.6587 5.8872 5.8872
6.0576 6.0576 7.8263 7.8263
k = 0.4028 0.5000 0.4028 ( 19260 PWs) bands (ev):
-16.3901 -16.3901 -14.1112 -14.1112 -14.1108 -14.1108 -11.5763 -11.5763
-11.5744 -11.5744 -11.5287 -11.5287 -8.1785 -8.1785 -8.1351 -8.1351
-8.1028 -8.1028 -5.1415 -5.1415 -4.8036 -4.8036 -3.6995 -3.6995
-3.6955 -3.6955 1.0786 1.0786 1.0835 1.0835 1.6165 1.6165
2.0346 2.0346 2.2241 2.2241 2.3489 2.3489 3.0417 3.0417
3.0698 3.0698 3.6950 3.6950 4.7426 4.7426 5.9572 5.9572
6.1686 6.1686 7.8620 7.8620
k = 0.3889 0.5000 0.3889 ( 19264 PWs) bands (ev):
-16.3901 -16.3901 -14.1114 -14.1114 -14.1109 -14.1109 -11.5772 -11.5772
-11.5746 -11.5746 -11.5286 -11.5286 -8.1899 -8.1899 -8.1357 -8.1357
-8.0950 -8.0950 -5.1404 -5.1404 -4.7716 -4.7716 -3.6980 -3.6980
-3.6930 -3.6930 1.0744 1.0744 1.0808 1.0808 1.6236 1.6236
1.9508 1.9508 2.1812 2.1812 2.3373 2.3373 3.0188 3.0188
3.0461 3.0461 3.6335 3.6335 4.8250 4.8250 6.0375 6.0375
6.2877 6.2877 7.9012 7.9012
k = 0.3750 0.5000 0.3750 ( 19258 PWs) bands (ev):
-16.3902 -16.3902 -14.1116 -14.1116 -14.1109 -14.1109 -11.5781 -11.5781
-11.5750 -11.5750 -11.5286 -11.5286 -8.2026 -8.2026 -8.1362 -8.1362
-8.0861 -8.0861 -5.1393 -5.1393 -4.7359 -4.7359 -3.6964 -3.6964
-3.6904 -3.6904 1.0674 1.0674 1.0780 1.0780 1.6315 1.6315
1.8639 1.8639 2.1346 2.1346 2.3246 2.3246 2.9957 2.9957
3.0207 3.0207 3.5759 3.5759 4.9051 4.9051 6.1277 6.1277
6.4132 6.4132 7.9433 7.9433
k = 0.3611 0.5000 0.3611 ( 19238 PWs) bands (ev):
-16.3902 -16.3902 -14.1117 -14.1117 -14.1110 -14.1110 -11.5792 -11.5792
-11.5753 -11.5753 -11.5285 -11.5285 -8.2164 -8.2164 -8.1367 -8.1367
-8.0763 -8.0763 -5.1380 -5.1380 -4.6969 -4.6969 -3.6947 -3.6947
-3.6877 -3.6877 1.0562 1.0562 1.0751 1.0751 1.6397 1.6397
1.7757 1.7757 2.0859 2.0859 2.3108 2.3108 2.9722 2.9722
2.9941 2.9941 3.5228 3.5228 4.9821 4.9821 6.2269 6.2269
6.5439 6.5439 7.9872 7.9872
k = 0.3472 0.5000 0.3472 ( 19232 PWs) bands (ev):
-16.3902 -16.3902 -14.1120 -14.1120 -14.1111 -14.1111 -11.5803 -11.5803
-11.5757 -11.5757 -11.5285 -11.5285 -8.2312 -8.2312 -8.1372 -8.1372
-8.0655 -8.0655 -5.1368 -5.1368 -4.6547 -4.6547 -3.6929 -3.6929
-3.6848 -3.6848 1.0398 1.0398 1.0720 1.0720 1.6477 1.6477
1.6879 1.6879 2.0372 2.0372 2.2961 2.2961 2.9480 2.9480
2.9669 2.9669 3.4744 3.4744 5.0558 5.0558 6.3342 6.3342
6.6785 6.6785 8.0323 8.0323
k = 0.3333 0.5000 0.3333 ( 19236 PWs) bands (ev):
-16.3903 -16.3903 -14.1122 -14.1122 -14.1111 -14.1111 -11.5815 -11.5815
-11.5761 -11.5761 -11.5284 -11.5284 -8.2467 -8.2467 -8.1377 -8.1377
-8.0540 -8.0540 -5.1354 -5.1354 -4.6095 -4.6095 -3.6909 -3.6909
-3.6819 -3.6819 1.0169 1.0169 1.0681 1.0681 1.6020 1.6020
1.6546 1.6546 1.9914 1.9914 2.2807 2.2807 2.9224 2.9224
2.9402 2.9402 3.4305 3.4305 5.1258 5.1258 6.4487 6.4487
6.8163 6.8163 8.0776 8.0776
k = 0.3194 0.5000 0.3194 ( 19220 PWs) bands (ev):
-16.3903 -16.3903 -14.1124 -14.1124 -14.1112 -14.1112 -11.5827 -11.5827
-11.5765 -11.5765 -11.5284 -11.5284 -8.2628 -8.2628 -8.1382 -8.1382
-8.0417 -8.0417 -5.1341 -5.1341 -4.5617 -4.5617 -3.6888 -3.6888
-3.6790 -3.6790 0.9863 0.9863 1.0629 1.0629 1.5195 1.5195
1.6590 1.6590 1.9517 1.9517 2.2647 2.2647 2.8948 2.8948
2.9148 2.9148 3.3910 3.3910 5.1923 5.1923 6.5691 6.5691
6.9564 6.9564 8.1223 8.1223
k = 0.3056 0.5000 0.3056 ( 19222 PWs) bands (ev):
-16.3904 -16.3904 -14.1127 -14.1127 -14.1113 -14.1113 -11.5840 -11.5840
-11.5769 -11.5769 -11.5283 -11.5283 -8.2793 -8.2793 -8.1387 -8.1387
-8.0288 -8.0288 -5.1328 -5.1328 -4.5115 -4.5115 -3.6866 -3.6866
-3.6761 -3.6761 0.9472 0.9472 1.0553 1.0553 1.4417 1.4417
1.6597 1.6597 1.9217 1.9217 2.2483 2.2483 2.8657 2.8657
2.8906 2.8906 3.3555 3.3555 5.2554 5.2554 6.6944 6.6944
7.0982 7.0982 8.1655 8.1655
k = 0.2917 0.5000 0.2917 ( 19216 PWs) bands (ev):
-16.3904 -16.3904 -14.1129 -14.1129 -14.1114 -14.1114 -11.5853 -11.5853
-11.5774 -11.5774 -11.5283 -11.5283 -8.2961 -8.2961 -8.1391 -8.1391
-8.0154 -8.0154 -5.1315 -5.1315 -4.4592 -4.4592 -3.6844 -3.6844
-3.6734 -3.6734 0.8995 0.8995 1.0432 1.0432 1.3705 1.3705
1.6560 1.6560 1.9037 1.9037 2.2317 2.2317 2.8358 2.8358
2.8671 2.8671 3.3237 3.3237 5.3151 5.3151 6.8235 6.8235
7.2410 7.2410 8.2065 8.2065
k = 0.2778 0.5000 0.2778 ( 19208 PWs) bands (ev):
-16.3905 -16.3905 -14.1132 -14.1132 -14.1114 -14.1114 -11.5866 -11.5866
-11.5779 -11.5779 -11.5282 -11.5282 -8.3129 -8.3129 -8.1395 -8.1395
-8.0016 -8.0016 -5.1303 -5.1303 -4.4051 -4.4051 -3.6821 -3.6821
-3.6707 -3.6707 0.8438 0.8438 1.0230 1.0230 1.3087 1.3087
1.6489 1.6489 1.8978 1.8978 2.2153 2.2153 2.8056 2.8056
2.8440 2.8440 3.2952 3.2952 5.3717 5.3717 6.9553 6.9553
7.3843 7.3843 8.2448 8.2448
k = 0.2639 0.5000 0.2639 ( 19224 PWs) bands (ev):
-16.3905 -16.3905 -14.1134 -14.1134 -14.1115 -14.1115 -11.5880 -11.5880
-11.5783 -11.5783 -11.5281 -11.5281 -8.3297 -8.3297 -8.1399 -8.1399
-7.9874 -7.9874 -5.1291 -5.1291 -4.3495 -4.3495 -3.6798 -3.6798
-3.6681 -3.6681 0.7819 0.7819 0.9901 0.9901 1.2605 1.2605
1.6405 1.6405 1.9019 1.9019 2.1993 2.1993 2.7756 2.7756
2.8212 2.8212 3.2696 3.2696 5.4252 5.4252 7.0889 7.0889
7.5275 7.5275 8.2797 8.2797
k = 0.2500 0.5000 0.2500 ( 19238 PWs) bands (ev):
-16.3906 -16.3906 -14.1137 -14.1137 -14.1116 -14.1116 -11.5893 -11.5893
-11.5788 -11.5788 -11.5281 -11.5281 -8.3464 -8.3464 -8.1402 -8.1402
-7.9731 -7.9731 -5.1279 -5.1279 -4.2927 -4.2927 -3.6775 -3.6775
-3.6657 -3.6657 0.7154 0.7154 0.9413 0.9413 1.2285 1.2285
1.6330 1.6330 1.9131 1.9131 2.1841 2.1841 2.7460 2.7460
2.7984 2.7984 3.2465 3.2465 5.4756 5.4756 7.2234 7.2234
7.6699 7.6699 8.3111 8.3111
k = 0.2361 0.5000 0.2361 ( 19228 PWs) bands (ev):
-16.3906 -16.3906 -14.1140 -14.1140 -14.1117 -14.1117 -11.5907 -11.5907
-11.5793 -11.5793 -11.5280 -11.5280 -8.3628 -8.3628 -8.1405 -8.1405
-7.9587 -7.9587 -5.1268 -5.1268 -4.2351 -4.2351 -3.6752 -3.6752
-3.6635 -3.6635 0.6463 0.6463 0.8783 0.8783 1.2111 1.2111
1.6277 1.6277 1.9289 1.9289 2.1701 2.1701 2.7170 2.7170
2.7759 2.7759 3.2257 3.2257 5.5231 5.5231 7.3580 7.3580
7.8107 7.8107 8.3389 8.3389
k = 0.2222 0.5000 0.2222 ( 19244 PWs) bands (ev):
-16.3907 -16.3907 -14.1142 -14.1142 -14.1118 -14.1118 -11.5920 -11.5920
-11.5798 -11.5798 -11.5279 -11.5279 -8.3788 -8.3788 -8.1408 -8.1408
-7.9442 -7.9442 -5.1258 -5.1258 -4.1770 -4.1770 -3.6729 -3.6729
-3.6613 -3.6613 0.5763 0.5763 0.8056 0.8056 1.2041 1.2041
1.6247 1.6247 1.9471 1.9471 2.1579 2.1579 2.6888 2.6888
2.7536 2.7536 3.2070 3.2070 5.5677 5.5677 7.4918 7.4918
7.9491 7.9491 8.3630 8.3630
k = 0.2083 0.5000 0.2083 ( 19232 PWs) bands (ev):
-16.3907 -16.3907 -14.1145 -14.1145 -14.1119 -14.1119 -11.5933 -11.5933
-11.5803 -11.5803 -11.5279 -11.5279 -8.3943 -8.3943 -8.1410 -8.1410
-7.9299 -7.9299 -5.1249 -5.1249 -4.1190 -4.1190 -3.6707 -3.6707
-3.6592 -3.6592 0.5067 0.5067 0.7273 0.7273 1.2040 1.2040
1.6239 1.6239 1.9662 1.9662 2.1482 2.1482 2.6615 2.6615
2.7317 2.7317 3.1901 3.1901 5.6094 5.6094 7.6242 7.6242
8.0839 8.0839 8.3838 8.3838
k = 0.1944 0.5000 0.1944 ( 19224 PWs) bands (ev):
-16.3908 -16.3908 -14.1148 -14.1148 -14.1120 -14.1120 -11.5946 -11.5946
-11.5807 -11.5807 -11.5278 -11.5278 -8.4092 -8.4092 -8.1411 -8.1411
-7.9159 -7.9159 -5.1240 -5.1240 -4.0613 -4.0613 -3.6686 -3.6686
-3.6572 -3.6572 0.4386 0.4386 0.6465 0.6465 1.2084 1.2084
1.6247 1.6247 1.9847 1.9847 2.1417 2.1417 2.6350 2.6350
2.7104 2.7104 3.1748 3.1748 5.6481 5.6481 7.7543 7.7543
8.2135 8.2135 8.4016 8.4016
k = 0.1806 0.5000 0.1806 ( 19224 PWs) bands (ev):
-16.3908 -16.3908 -14.1150 -14.1150 -14.1120 -14.1120 -11.5958 -11.5958
-11.5812 -11.5812 -11.5278 -11.5278 -8.4234 -8.4234 -8.1413 -8.1413
-7.9022 -7.9022 -5.1233 -5.1233 -4.0044 -4.0044 -3.6667 -3.6667
-3.6550 -3.6550 0.3728 0.3728 0.5651 0.5651 1.2160 1.2160
1.6264 1.6264 2.0010 2.0010 2.1395 2.1395 2.6095 2.6095
2.6900 2.6900 3.1609 3.1609 5.6839 5.6839 7.8816 7.8816
8.3353 8.3353 8.4170 8.4170
k = 0.1667 0.5000 0.1667 ( 19258 PWs) bands (ev):
-16.3909 -16.3909 -14.1152 -14.1152 -14.1121 -14.1121 -11.5970 -11.5970
-11.5816 -11.5816 -11.5277 -11.5277 -8.4369 -8.4369 -8.1414 -8.1414
-7.8889 -7.8889 -5.1226 -5.1226 -3.9491 -3.9491 -3.6650 -3.6650
-3.6525 -3.6525 0.3100 0.3100 0.4845 0.4845 1.2260 1.2260
1.6286 1.6286 2.0142 2.0142 2.1421 2.1421 2.5847 2.5847
2.6709 2.6709 3.1484 3.1484 5.7167 5.7167 8.0051 8.0051
8.4234 8.4234 8.4531 8.4531
k = 0.1528 0.5000 0.1528 ( 19234 PWs) bands (ev):
-16.3909 -16.3909 -14.1155 -14.1155 -14.1122 -14.1122 -11.5981 -11.5981
-11.5820 -11.5820 -11.5277 -11.5277 -8.4496 -8.4496 -8.1414 -8.1414
-7.8762 -7.8762 -5.1220 -5.1220 -3.8958 -3.8958 -3.6636 -3.6636
-3.6495 -3.6495 0.2508 0.2508 0.4061 0.4061 1.2376 1.2376
1.6306 1.6306 2.0240 2.0240 2.1495 2.1495 2.5605 2.5605
2.6535 2.6535 3.1370 3.1370 5.7466 5.7466 8.1240 8.1240
8.4364 8.4364 8.5472 8.5472
k = 0.1389 0.5000 0.1389 ( 19228 PWs) bands (ev):
-16.3910 -16.3910 -14.1157 -14.1157 -14.1122 -14.1122 -11.5992 -11.5992
-11.5824 -11.5824 -11.5276 -11.5276 -8.4613 -8.4613 -8.1414 -8.1414
-7.8643 -7.8643 -5.1215 -5.1215 -3.8456 -3.8456 -3.6624 -3.6624
-3.6455 -3.6455 0.1955 0.1955 0.3308 0.3308 1.2505 1.2505
1.6320 1.6320 2.0314 2.0314 2.1604 2.1604 2.5369 2.5369
2.6382 2.6382 3.1268 3.1268 5.7734 5.7734 8.2370 8.2370
8.4443 8.4443 8.6240 8.6240
k = 0.1250 0.5000 0.1250 ( 19264 PWs) bands (ev):
-16.3910 -16.3910 -14.1159 -14.1159 -14.1123 -14.1123 -11.6001 -11.6001
-11.5828 -11.5828 -11.5276 -11.5276 -8.4721 -8.4721 -8.1414 -8.1414
-7.8531 -7.8531 -5.1211 -5.1211 -3.7994 -3.7994 -3.6616 -3.6616
-3.6401 -3.6401 0.1446 0.1446 0.2595 0.2595 1.2643 1.2643
1.6325 1.6325 2.0375 2.0375 2.1732 2.1732 2.5136 2.5136
2.6254 2.6254 3.1175 3.1175 5.7973 5.7973 8.3417 8.3417
8.4505 8.4505 8.6780 8.6780
k = 0.1111 0.5000 0.1111 ( 19250 PWs) bands (ev):
-16.3910 -16.3910 -14.1160 -14.1160 -14.1124 -14.1124 -11.6010 -11.6010
-11.5831 -11.5831 -11.5275 -11.5275 -8.4819 -8.4819 -8.1414 -8.1414
-7.8427 -7.8427 -5.1207 -5.1207 -3.7590 -3.7590 -3.6610 -3.6610
-3.6320 -3.6320 0.0982 0.0982 0.1931 0.1931 1.2785 1.2785
1.6318 1.6318 2.0435 2.0435 2.1863 2.1863 2.4907 2.4907
2.6153 2.6153 3.1092 3.1092 5.8184 5.8184 8.4263 8.4263
8.4644 8.4644 8.7126 8.7126
k = 0.0972 0.5000 0.0972 ( 19252 PWs) bands (ev):
-16.3911 -16.3911 -14.1162 -14.1162 -14.1124 -14.1124 -11.6018 -11.6018
-11.5834 -11.5834 -11.5275 -11.5275 -8.4907 -8.4907 -8.1414 -8.1414
-7.8334 -7.8334 -5.1204 -5.1204 -3.7266 -3.7266 -3.6606 -3.6606
-3.6197 -3.6197 0.0568 0.0568 0.1323 0.1323 1.2928 1.2928
1.6299 1.6299 2.0501 2.0501 2.1988 2.1988 2.4683 2.4683
2.6080 2.6080 3.1019 3.1019 5.8366 5.8366 8.4441 8.4441
8.5274 8.5274 8.7381 8.7381
k = 0.0833 0.5000 0.0833 ( 19230 PWs) bands (ev):
-16.3911 -16.3911 -14.1164 -14.1164 -14.1125 -14.1125 -11.6025 -11.6025
-11.5837 -11.5837 -11.5274 -11.5274 -8.4983 -8.4983 -8.1413 -8.1413
-7.8251 -7.8251 -5.1201 -5.1201 -3.7038 -3.7038 -3.6603 -3.6603
-3.6022 -3.6022 0.0203 0.0203 0.0780 0.0780 1.3068 1.3068
1.6270 1.6270 2.0574 2.0574 2.2101 2.2101 2.4465 2.4465
2.6033 2.6033 3.0954 3.0954 5.8521 5.8521 8.4426 8.4426
8.5829 8.5829 8.7687 8.7687
k = 0.0694 0.5000 0.0694 ( 19234 PWs) bands (ev):
-16.3911 -16.3911 -14.1165 -14.1165 -14.1125 -14.1125 -11.6031 -11.6031
-11.5839 -11.5839 -11.5274 -11.5274 -8.5049 -8.5049 -8.1413 -8.1413
-7.8180 -7.8180 -5.1199 -5.1199 -3.6896 -3.6896 -3.6602 -3.6602
-3.5811 -3.5811 -0.0110 -0.0110 0.0309 0.0309 1.3200 1.3200
1.6233 1.6233 2.0651 2.0651 2.2199 2.2199 2.4257 2.4257
2.6008 2.6008 3.0898 3.0898 5.8649 5.8649 8.4374 8.4374
8.6104 8.6104 8.7585 8.7585
k = 0.0556 0.5000 0.0556 ( 19230 PWs) bands (ev):
-16.3911 -16.3911 -14.1166 -14.1166 -14.1125 -14.1125 -11.6036 -11.6036
-11.5841 -11.5841 -11.5274 -11.5274 -8.5103 -8.5103 -8.1412 -8.1412
-7.8121 -7.8121 -5.1198 -5.1198 -3.6813 -3.6813 -3.6601 -3.6601
-3.5597 -3.5597 -0.0373 -0.0373 -0.0082 -0.0082 1.3318 1.3318
1.6192 1.6192 2.0729 2.0729 2.2283 2.2283 2.4065 2.4065
2.5999 2.5999 3.0852 3.0852 5.8752 5.8752 8.4303 8.4303
8.6176 8.6176 8.7343 8.7343
k = 0.0417 0.5000 0.0417 ( 19250 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6040 -11.6040
-11.5843 -11.5843 -11.5274 -11.5274 -8.5145 -8.5145 -8.1412 -8.1412
-7.8074 -7.8074 -5.1197 -5.1197 -3.6763 -3.6763 -3.6600 -3.6600
-3.5409 -3.5409 -0.0587 -0.0587 -0.0384 -0.0384 1.3419 1.3419
1.6153 1.6153 2.0801 2.0801 2.2354 2.2354 2.3896 2.3896
2.6001 2.6001 3.0815 3.0815 5.8831 5.8831 8.4227 8.4227
8.6157 8.6157 8.7158 8.7158
k = 0.0278 0.5000 0.0278 ( 19238 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6043 -11.6043
-11.5844 -11.5844 -11.5274 -11.5274 -8.5175 -8.5175 -8.1412 -8.1412
-7.8040 -7.8040 -5.1196 -5.1196 -3.6734 -3.6734 -3.6600 -3.6600
-3.5265 -3.5265 -0.0755 -0.0755 -0.0590 -0.0590 1.3496 1.3496
1.6119 1.6119 2.0860 2.0860 2.2410 2.2410 2.3761 2.3761
2.6007 2.6007 3.0789 3.0789 5.8887 5.8887 8.4160 8.4160
8.6113 8.6113 8.7034 8.7034
k = 0.0139 0.5000 0.0139 ( 19214 PWs) bands (ev):
-16.3912 -16.3912 -14.1167 -14.1167 -14.1126 -14.1126 -11.6044 -11.6044
-11.5844 -11.5844 -11.5273 -11.5273 -8.5193 -8.5193 -8.1412 -8.1412
-7.8020 -7.8020 -5.1196 -5.1196 -3.6719 -3.6719 -3.6600 -3.6600
-3.5176 -3.5176 -0.0865 -0.0865 -0.0704 -0.0704 1.3544 1.3544
1.6097 1.6097 2.0898 2.0898 2.2448 2.2448 2.3672 2.3672
2.6012 2.6012 3.0773 3.0773 5.8920 5.8920 8.4114 8.4114
8.6078 8.6078 8.6964 8.6964
k = 0.0000 0.5000-0.0000 ( 19242 PWs) bands (ev):
-16.3912 -16.3912 -14.1168 -14.1168 -14.1126 -14.1126 -11.6045 -11.6045
-11.5844 -11.5844 -11.5273 -11.5273 -8.5199 -8.5199 -8.1411 -8.1411
-7.8013 -7.8013 -5.1195 -5.1195 -3.6714 -3.6714 -3.6600 -3.6600
-3.5145 -3.5145 -0.0905 -0.0905 -0.0741 -0.0741 1.3561 1.3561
1.6089 1.6089 2.0911 2.0911 2.2462 2.2462 2.3640 2.3640
2.6014 2.6014 3.0767 3.0767 5.8931 5.8931 8.4097 8.4097
8.6064 8.6064 8.6941 8.6941
k = 0.5000 0.5000-0.0000 ( 19152 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5950 -11.5950
-11.5732 -11.5732 -11.5281 -11.5281 -8.2020 -8.2020 -8.1509 -8.1509
-8.1349 -8.1349 -5.1222 -5.1222 -4.2041 -4.2041 -3.6720 -3.6720
-3.6576 -3.6576 0.0753 0.0753 0.9809 0.9809 1.6220 1.6220
1.7828 1.7828 1.9540 1.9540 2.1917 2.1917 2.4859 2.4859
2.9025 2.9025 3.6771 3.6771 5.0456 5.0456 6.2375 6.2375
8.8637 8.8637 8.8791 8.8791
k = 0.5000 0.5000 0.0192 ( 19232 PWs) bands (ev):
-16.3906 -16.3906 -14.1148 -14.1148 -14.1106 -14.1106 -11.5949 -11.5949
-11.5732 -11.5732 -11.5281 -11.5281 -8.2018 -8.2018 -8.1508 -8.1508
-8.1348 -8.1348 -5.1223 -5.1223 -4.2073 -4.2073 -3.6721 -3.6721
-3.6578 -3.6578 0.0818 0.0818 0.9814 0.9814 1.6159 1.6159
1.7900 1.7900 1.9492 1.9492 2.1959 2.1959 2.4878 2.4878
2.9028 2.9028 3.6774 3.6774 5.0443 5.0443 6.2358 6.2358
8.8176 8.8176 8.8597 8.8597
k = 0.5000 0.5000 0.0385 ( 19240 PWs) bands (ev):
-16.3905 -16.3905 -14.1147 -14.1147 -14.1106 -14.1106 -11.5947 -11.5947
-11.5732 -11.5732 -11.5281 -11.5281 -8.2011 -8.2011 -8.1507 -8.1507
-8.1347 -8.1347 -5.1226 -5.1226 -4.2168 -4.2168 -3.6724 -3.6724
-3.6583 -3.6583 0.1009 0.1009 0.9828 0.9828 1.6002 1.6002
1.8091 1.8091 1.9360 1.9360 2.2073 2.2073 2.4938 2.4938
2.9040 2.9040 3.6783 3.6783 5.0402 5.0402 6.2309 6.2309
8.7414 8.7414 8.8471 8.8471
k = 0.5000 0.5000 0.0577 ( 19240 PWs) bands (ev):
-16.3905 -16.3905 -14.1147 -14.1147 -14.1106 -14.1106 -11.5943 -11.5943
-11.5732 -11.5732 -11.5281 -11.5281 -8.2001 -8.2001 -8.1505 -8.1505
-8.1345 -8.1345 -5.1230 -5.1230 -4.2322 -4.2322 -3.6730 -3.6730
-3.6592 -3.6592 0.1325 0.1325 0.9852 0.9852 1.5795 1.5795
1.8355 1.8355 1.9168 1.9168 2.2232 2.2232 2.5041 2.5041
2.9059 2.9059 3.6797 3.6797 5.0335 5.0335 6.2228 6.2228
8.6548 8.6548 8.8248 8.8248
k = 0.5000 0.5000 0.0769 ( 19232 PWs) bands (ev):
-16.3905 -16.3905 -14.1146 -14.1146 -14.1106 -14.1106 -11.5938 -11.5938
-11.5732 -11.5732 -11.5281 -11.5281 -8.1986 -8.1986 -8.1502 -8.1502
-8.1343 -8.1343 -5.1236 -5.1236 -4.2533 -4.2533 -3.6738 -3.6738
-3.6603 -3.6603 0.1760 0.1760 0.9884 0.9884 1.5570 1.5570
1.8661 1.8661 1.8940 1.8940 2.2408 2.2408 2.5189 2.5189
2.9086 2.9086 3.6817 3.6817 5.0241 5.0241 6.2115 6.2115
8.5580 8.5580 8.7914 8.7914
k = 0.5000 0.5000 0.0962 ( 19224 PWs) bands (ev):
-16.3905 -16.3905 -14.1144 -14.1144 -14.1106 -14.1106 -11.5931 -11.5931
-11.5733 -11.5733 -11.5281 -11.5281 -8.1967 -8.1967 -8.1499 -8.1499
-8.1340 -8.1340 -5.1243 -5.1243 -4.2795 -4.2795 -3.6748 -3.6748
-3.6618 -3.6618 0.2306 0.2306 0.9925 0.9925 1.5345 1.5345
1.8693 1.8693 1.8990 1.8990 2.2583 2.2583 2.5385 2.5385
2.9120 2.9120 3.6843 3.6843 5.0121 5.0121 6.1970 6.1970
8.4514 8.4514 8.7463 8.7463
k = 0.5000 0.5000 0.1154 ( 19248 PWs) bands (ev):
-16.3905 -16.3905 -14.1143 -14.1143 -14.1106 -14.1106 -11.5923 -11.5923
-11.5733 -11.5733 -11.5282 -11.5282 -8.1945 -8.1945 -8.1494 -8.1494
-8.1336 -8.1336 -5.1251 -5.1251 -4.3102 -4.3102 -3.6760 -3.6760
-3.6636 -3.6636 0.2953 0.2953 0.9974 0.9974 1.5131 1.5131
1.8439 1.8439 1.9334 1.9334 2.2742 2.2742 2.5628 2.5628
2.9164 2.9164 3.6875 3.6875 4.9975 4.9975 6.1796 6.1796
8.3351 8.3351 8.6906 8.6906
k = 0.5000 0.5000 0.1346 ( 19244 PWs) bands (ev):
-16.3905 -16.3905 -14.1141 -14.1141 -14.1106 -14.1106 -11.5914 -11.5914
-11.5733 -11.5733 -11.5282 -11.5282 -8.1919 -8.1919 -8.1489 -8.1489
-8.1332 -8.1332 -5.1261 -5.1261 -4.3446 -4.3446 -3.6774 -3.6774
-3.6656 -3.6656 0.3691 0.3691 1.0028 1.0028 1.4937 1.4937
1.8186 1.8186 1.9685 1.9685 2.2881 2.2881 2.5915 2.5915
2.9215 2.9215 3.6913 3.6913 4.9805 4.9805 6.1593 6.1593
8.2095 8.2095 8.6265 8.6265
k = 0.5000 0.5000 0.1538 ( 19240 PWs) bands (ev):
-16.3904 -16.3904 -14.1139 -14.1139 -14.1106 -14.1106 -11.5904 -11.5904
-11.5733 -11.5733 -11.5282 -11.5282 -8.1890 -8.1890 -8.1483 -8.1483
-8.1327 -8.1327 -5.1272 -5.1272 -4.3822 -4.3822 -3.6790 -3.6790
-3.6678 -3.6678 0.4504 0.4504 1.0088 1.0088 1.4771 1.4771
1.7940 1.7940 2.0040 2.0040 2.2999 2.2999 2.6239 2.6239
2.9276 2.9276 3.6958 3.6958 4.9610 4.9610 6.1364 6.1364
8.0747 8.0747 8.5567 8.5567
k = 0.5000 0.5000 0.1731 ( 19232 PWs) bands (ev):
-16.3904 -16.3904 -14.1137 -14.1137 -14.1106 -14.1106 -11.5892 -11.5892
-11.5733 -11.5733 -11.5283 -11.5283 -8.1859 -8.1859 -8.1476 -8.1476
-8.1322 -8.1322 -5.1284 -5.1284 -4.4220 -4.4220 -3.6806 -3.6806
-3.6703 -3.6703 0.5376 0.5376 1.0152 1.0152 1.4643 1.4643
1.7703 1.7703 2.0394 2.0394 2.3098 2.3098 2.6595 2.6595
2.9346 2.9346 3.7010 3.7010 4.9392 4.9392 6.1109 6.1109
7.9315 7.9315 8.4839 8.4839
k = 0.5000 0.5000 0.1923 ( 19232 PWs) bands (ev):
-16.3904 -16.3904 -14.1135 -14.1135 -14.1106 -14.1106 -11.5881 -11.5881
-11.5733 -11.5733 -11.5283 -11.5283 -8.1826 -8.1826 -8.1468 -8.1468
-8.1317 -8.1317 -5.1297 -5.1297 -4.4635 -4.4635 -3.6824 -3.6824
-3.6729 -3.6729 0.6284 0.6284 1.0218 1.0218 1.4567 1.4567
1.7479 1.7479 2.0744 2.0744 2.3181 2.3181 2.6974 2.6974
2.9427 2.9427 3.7070 3.7070 4.9151 4.9151 6.0833 6.0833
7.7804 7.7804 8.4101 8.4101
k = 0.5000 0.5000 0.2115 ( 19240 PWs) bands (ev):
-16.3903 -16.3903 -14.1132 -14.1132 -14.1106 -14.1106 -11.5868 -11.5868
-11.5733 -11.5733 -11.5283 -11.5283 -8.1791 -8.1791 -8.1460 -8.1460
-8.1311 -8.1311 -5.1311 -5.1311 -4.5060 -4.5060 -3.6843 -3.6843
-3.6756 -3.6756 0.7199 0.7199 1.0287 1.0287 1.4561 1.4561
1.7268 1.7268 2.1088 2.1088 2.3251 2.3251 2.7369 2.7369
2.9517 2.9517 3.7139 3.7139 4.8889 4.8889 6.0538 6.0538
7.6226 7.6226 8.3368 8.3368
k = 0.5000 0.5000 0.2308 ( 19248 PWs) bands (ev):
-16.3903 -16.3903 -14.1130 -14.1130 -14.1106 -14.1106 -11.5855 -11.5855
-11.5733 -11.5733 -11.5284 -11.5284 -8.1756 -8.1756 -8.1450 -8.1450
-8.1306 -8.1306 -5.1324 -5.1324 -4.5487 -4.5487 -3.6862 -3.6862
-3.6784 -3.6784 0.8084 0.8084 1.0355 1.0355 1.4655 1.4655
1.7073 1.7073 2.1423 2.1423 2.3310 2.3310 2.7773 2.7773
2.9619 2.9619 3.7218 3.7218 4.8606 4.8606 6.0227 6.0227
7.4591 7.4591 8.2651 8.2651
k = 0.5000 0.5000 0.2500 ( 19244 PWs) bands (ev):
-16.3903 -16.3903 -14.1127 -14.1127 -14.1106 -14.1106 -11.5842 -11.5842
-11.5733 -11.5733 -11.5284 -11.5284 -8.1721 -8.1721 -8.1439 -8.1439
-8.1300 -8.1300 -5.1338 -5.1338 -4.5910 -4.5910 -3.6881 -3.6881
-3.6812 -3.6812 0.8890 0.8890 1.0422 1.0422 1.4885 1.4885
1.6895 1.6895 2.1745 2.1745 2.3361 2.3361 2.8181 2.8181
2.9731 2.9731 3.7309 3.7309 4.8304 4.8304 5.9905 5.9905
7.2913 7.2913 8.1960 8.1960
k = 0.5000 0.5000 0.2692 ( 19260 PWs) bands (ev):
-16.3903 -16.3903 -14.1125 -14.1125 -14.1106 -14.1106 -11.5829 -11.5829
-11.5733 -11.5733 -11.5285 -11.5285 -8.1687 -8.1687 -8.1426 -8.1426
-8.1294 -8.1294 -5.1352 -5.1352 -4.6324 -4.6324 -3.6901 -3.6901
-3.6840 -3.6840 0.9564 0.9564 1.0486 1.0486 1.5291 1.5291
1.6733 1.6733 2.2052 2.2052 2.3406 2.3406 2.8586 2.8586
2.9855 2.9855 3.7413 3.7413 4.7982 4.7982 5.9576 5.9576
7.1208 7.1208 8.1301 8.1301
k = 0.5000 0.5000 0.2885 ( 19252 PWs) bands (ev):
-16.3902 -16.3902 -14.1122 -14.1122 -14.1106 -14.1106 -11.5817 -11.5817
-11.5733 -11.5733 -11.5285 -11.5285 -8.1655 -8.1655 -8.1412 -8.1412
-8.1288 -8.1288 -5.1366 -5.1366 -4.6724 -4.6724 -3.6920 -3.6920
-3.6868 -3.6868 1.0075 1.0075 1.0547 1.0547 1.5892 1.5892
1.6588 1.6588 2.2342 2.2342 2.3446 2.3446 2.8985 2.8985
2.9991 2.9991 3.7534 3.7534 4.7641 4.7641 5.9244 5.9244
6.9492 6.9492 8.0680 8.0680
k = 0.5000 0.5000 0.3077 ( 19248 PWs) bands (ev):
-16.3902 -16.3902 -14.1120 -14.1120 -14.1106 -14.1106 -11.5804 -11.5804
-11.5733 -11.5733 -11.5286 -11.5286 -8.1625 -8.1625 -8.1396 -8.1396
-8.1282 -8.1282 -5.1380 -5.1380 -4.7105 -4.7105 -3.6939 -3.6939
-3.6894 -3.6894 1.0424 1.0424 1.0604 1.0604 1.6460 1.6460
1.6672 1.6672 2.2612 2.2612 2.3481 2.3481 2.9371 2.9371
3.0139 3.0139 3.7676 3.7676 4.7279 4.7279 5.8916 5.8916
6.7785 6.7785 8.0100 8.0100
k = 0.5000 0.5000 0.3269 ( 19280 PWs) bands (ev):
-16.3902 -16.3902 -14.1118 -14.1118 -14.1106 -14.1106 -11.5792 -11.5792
-11.5733 -11.5733 -11.5286 -11.5286 -8.1599 -8.1599 -8.1378 -8.1378
-8.1277 -8.1277 -5.1392 -5.1392 -4.7463 -4.7463 -3.6957 -3.6957
-3.6920 -3.6920 1.0642 1.0642 1.0656 1.0656 1.6348 1.6348
1.7581 1.7581 2.2861 2.2861 2.3512 2.3512 2.9739 2.9739
3.0297 3.0297 3.7844 3.7844 4.6897 4.6897 5.8595 5.8595
6.6108 6.6108 7.9566 7.9566
k = 0.5000 0.5000 0.3462 ( 19288 PWs) bands (ev):
-16.3901 -16.3901 -14.1115 -14.1115 -14.1106 -14.1106 -11.5781 -11.5781
-11.5734 -11.5734 -11.5286 -11.5286 -8.1576 -8.1576 -8.1359 -8.1359
-8.1272 -8.1272 -5.1404 -5.1404 -4.7792 -4.7792 -3.6973 -3.6973
-3.6944 -3.6944 1.0702 1.0702 1.0770 1.0770 1.6252 1.6252
1.8560 1.8560 2.3086 2.3086 2.3540 2.3540 3.0086 3.0086
3.0466 3.0466 3.8044 3.8044 4.6490 4.6490 5.8288 5.8288
6.4483 6.4483 7.9080 7.9080
k = 0.5000 0.5000 0.3654 ( 19292 PWs) bands (ev):
-16.3901 -16.3901 -14.1114 -14.1114 -14.1106 -14.1106 -11.5771 -11.5771
-11.5734 -11.5734 -11.5287 -11.5287 -8.1558 -8.1558 -8.1339 -8.1339
-8.1267 -8.1267 -5.1415 -5.1415 -4.8092 -4.8092 -3.6989 -3.6989
-3.6966 -3.6966 1.0742 1.0742 1.0838 1.0838 1.6171 1.6171
1.9554 1.9554 2.3287 2.3287 2.3564 2.3564 3.0406 3.0406
3.0642 3.0642 3.8285 3.8285 4.6054 4.6054 5.7999 5.7999
6.2937 6.2937 7.8646 7.8646
k = 0.5000 0.5000 0.3846 ( 19300 PWs) bands (ev):
-16.3901 -16.3901 -14.1112 -14.1112 -14.1106 -14.1106 -11.5761 -11.5761
-11.5734 -11.5734 -11.5287 -11.5287 -8.1543 -8.1543 -8.1319 -8.1319
-8.1263 -8.1263 -5.1425 -5.1425 -4.8357 -4.8357 -3.7003 -3.7003
-3.6985 -3.6985 1.0777 1.0777 1.0871 1.0871 1.6103 1.6103
2.0514 2.0514 2.3462 2.3462 2.3585 2.3585 3.0695 3.0695
3.0824 3.0824 3.8574 3.8574 4.5584 4.5584 5.7736 5.7736
6.1499 6.1499 7.8265 7.8265
k = 0.5000 0.5000 0.4038 ( 19288 PWs) bands (ev):
-16.3901 -16.3901 -14.1110 -14.1110 -14.1106 -14.1106 -11.5753 -11.5753
-11.5734 -11.5734 -11.5287 -11.5287 -8.1531 -8.1531 -8.1300 -8.1300
-8.1259 -8.1259 -5.1434 -5.1434 -4.8586 -4.8586 -3.7015 -3.7015
-3.7003 -3.7003 1.0805 1.0805 1.0883 1.0883 1.6049 1.6049
2.1399 2.1399 2.3603 2.3603 2.3611 2.3611 3.0949 3.0949
3.1004 3.1004 3.8923 3.8923 4.5075 4.5075 5.7502 5.7502
6.0202 6.0202 7.7940 7.7940
k = 0.5000 0.5000 0.4231 ( 19280 PWs) bands (ev):
-16.3900 -16.3900 -14.1109 -14.1109 -14.1106 -14.1106 -11.5746 -11.5746
-11.5734 -11.5734 -11.5288 -11.5288 -8.1522 -8.1522 -8.1283 -8.1283
-8.1256 -8.1256 -5.1441 -5.1441 -4.8776 -4.8776 -3.7025 -3.7025
-3.7017 -3.7017 1.0828 1.0828 1.0883 1.0883 1.6006 1.6006
2.2172 2.2172 2.3617 2.3617 2.3733 2.3733 3.1162 3.1162
3.1176 3.1176 3.9337 3.9337 4.4522 4.4522 5.7303 5.7303
5.9079 5.9079 7.7671 7.7671
k = 0.5000 0.5000 0.4423 ( 19280 PWs) bands (ev):
-16.3900 -16.3900 -14.1108 -14.1108 -14.1107 -14.1107 -11.5741 -11.5741
-11.5734 -11.5734 -11.5288 -11.5288 -8.1515 -8.1515 -8.1269 -8.1269
-8.1254 -8.1254 -5.1447 -5.1447 -4.8926 -4.8926 -3.7033 -3.7033
-3.7028 -3.7028 1.0846 1.0846 1.0879 1.0879 1.5974 1.5974
2.2803 2.2803 2.3629 2.3629 2.3829 2.3829 3.1329 3.1329
3.1332 3.1332 3.9819 3.9819 4.3927 4.3927 5.7144 5.7144
5.8164 5.8164 7.7461 7.7461
k = 0.5000 0.5000 0.4615 ( 19284 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5737 -11.5737
-11.5734 -11.5734 -11.5288 -11.5288 -8.1510 -8.1510 -8.1259 -8.1259
-8.1252 -8.1252 -5.1451 -5.1451 -4.9034 -4.9034 -3.7039 -3.7039
-3.7037 -3.7037 1.0858 1.0858 1.0874 1.0874 1.5952 1.5952
2.3268 2.3268 2.3637 2.3637 2.3899 2.3899 3.1451 3.1451
3.1456 3.1456 4.0358 4.0358 4.3306 4.3306 5.7027 5.7027
5.7488 5.7488 7.7310 7.7310
k = 0.5000 0.5000 0.4808 ( 19248 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5735 -11.5735
-11.5734 -11.5734 -11.5288 -11.5288 -8.1508 -8.1508 -8.1252 -8.1252
-8.1251 -8.1251 -5.1454 -5.1454 -4.9099 -4.9099 -3.7042 -3.7042
-3.7042 -3.7042 1.0865 1.0865 1.0869 1.0869 1.5938 1.5938
2.3550 2.3550 2.3642 2.3642 2.3943 2.3943 3.1530 3.1530
3.1532 3.1532 4.0902 4.0902 4.2710 4.2710 5.6956 5.6956
5.7072 5.7072 7.7219 7.7219
k = 0.5000 0.5000 0.5000 ( 19208 PWs) bands (ev):
-16.3900 -16.3900 -14.1107 -14.1107 -14.1107 -14.1107 -11.5734 -11.5734
-11.5734 -11.5734 -11.5288 -11.5288 -8.1507 -8.1507 -8.1250 -8.1250
-8.1250 -8.1250 -5.1455 -5.1455 -4.9121 -4.9121 -3.7043 -3.7043
-3.7043 -3.7043 1.0868 1.0868 1.0868 1.0868 1.5934 1.5934
2.3643 2.3643 2.3643 2.3643 2.3959 2.3959 3.1557 3.1557
3.1557 3.1557 4.1212 4.1212 4.2382 4.2382 5.6932 5.6932
5.6932 5.6932 7.7189 7.7189
Writing output data file CsPbI3.save
init_run : 0.56s CPU 0.68s WALL ( 1 calls)
electrons : 277.92s CPU 280.67s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 277.92s CPU 280.66s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.01s WALL ( 1 calls)
newd : 0.16s CPU 0.19s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.12s WALL ( 201 calls)
cegterg : 257.62s CPU 259.85s WALL ( 428 calls)
Called by sum_band:
Called by *egterg:
h_psi : 146.41s CPU 148.38s WALL ( 7372 calls)
s_psi : 6.89s CPU 6.90s WALL ( 7372 calls)
g_psi : 0.29s CPU 0.37s WALL ( 6743 calls)
cdiaghg : 83.85s CPU 84.00s WALL ( 6944 calls)
cegterg:over : 12.52s CPU 12.43s WALL ( 6743 calls)
cegterg:upda : 11.40s CPU 11.46s WALL ( 6743 calls)
cegterg:last : 4.50s CPU 4.54s WALL ( 859 calls)
cdiaghg:chol : 3.57s CPU 3.51s WALL ( 6944 calls)
cdiaghg:inve : 1.62s CPU 1.74s WALL ( 6944 calls)
cdiaghg:para : 4.64s CPU 4.74s WALL ( 13888 calls)
Called by h_psi:
h_psi:vloc : 126.44s CPU 128.23s WALL ( 7372 calls)
h_psi:vnl : 19.59s CPU 19.75s WALL ( 7372 calls)
add_vuspsi : 10.59s CPU 10.67s WALL ( 7372 calls)
General routines
calbec : 8.97s CPU 9.06s WALL ( 7372 calls)
fft : 0.01s CPU 0.01s WALL ( 15 calls)
fftw : 122.12s CPU 123.91s WALL ( 561728 calls)
davcio : 0.19s CPU 0.25s WALL ( 402 calls)
Parallel routines
fft_scatter : 75.78s CPU 76.33s WALL ( 561743 calls)
PWSCF : 5m16.96s CPU 5m33.69s WALL
This run was terminated on: 14:38:45 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=