Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
./ZrSe2.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 18 18 5 598 598 97
Max 19 19 6 605 605 102
Sum 649 649 199 21541 21541 3537
bravais-lattice index = 14
lattice parameter (alat) = 6.8597 a.u.
unit-cell volume = 450.5015 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.611570
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.611570 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.620513 )
PseudoPot. # 1 for Zr read from file:
/users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF
MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1225 points, 4 beta functions with:
l(1) = 1
l(2) = 1
l(3) = 2
l(4) = 2
PseudoPot. # 2 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1211 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Zr 4.00 91.22400 Zr( 1.00)
Se 6.00 78.96000 Se( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473
k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473
k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473
k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473
k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473
k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473
k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473
k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473
k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473
k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473
k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473
k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473
k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473
k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473
k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473
k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473
k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473
k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473
k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473
k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473
k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473
k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473
k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473
k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473
k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473
k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473
k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473
k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473
k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473
k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473
k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473
k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473
k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473
k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473
k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473
k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473
k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473
k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473
k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473
k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473
k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473
k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473
k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473
k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473
k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473
k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473
k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473
k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473
k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473
k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473
k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473
k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473
k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473
k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473
k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473
k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473
k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473
k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473
k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473
k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473
k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473
k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473
k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473
k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473
k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473
k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473
k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473
k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473
k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473
k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473
k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473
k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473
k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473
k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473
k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473
k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473
k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473
k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473
k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473
k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473
k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473
k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473
k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473
k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473
k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473
k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473
k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473
k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473
k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473
k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473
k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473
k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473
k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473
k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473
k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473
k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473
k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473
k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473
k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473
k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473
k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473
k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473
k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473
k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473
k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473
k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473
k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473
k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473
k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473
k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473
k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473
k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473
k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473
k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473
k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473
k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473
k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473
k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473
k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473
k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473
k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473
k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473
k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473
k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473
k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473
k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473
k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473
k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473
k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473
k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473
k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473
k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473
k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473
k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473
k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473
k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473
k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473
k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473
k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 142) = ( 0.0000000 0.0000000 0.0114910), wk = 0.0027473
k( 143) = ( 0.0000000 0.0000000 0.0229820), wk = 0.0027473
k( 144) = ( 0.0000000 0.0000000 0.0344729), wk = 0.0027473
k( 145) = ( 0.0000000 0.0000000 0.0459639), wk = 0.0027473
k( 146) = ( 0.0000000 0.0000000 0.0574549), wk = 0.0027473
k( 147) = ( 0.0000000 0.0000000 0.0689459), wk = 0.0027473
k( 148) = ( 0.0000000 0.0000000 0.0804368), wk = 0.0027473
k( 149) = ( 0.0000000 0.0000000 0.0919278), wk = 0.0027473
k( 150) = ( 0.0000000 0.0000000 0.1034188), wk = 0.0027473
k( 151) = ( 0.0000000 0.0000000 0.1149098), wk = 0.0027473
k( 152) = ( 0.0000000 0.0000000 0.1264008), wk = 0.0027473
k( 153) = ( 0.0000000 0.0000000 0.1378917), wk = 0.0027473
k( 154) = ( 0.0000000 0.0000000 0.1493827), wk = 0.0027473
k( 155) = ( 0.0000000 0.0000000 0.1608737), wk = 0.0027473
k( 156) = ( 0.0000000 0.0000000 0.1723647), wk = 0.0027473
k( 157) = ( 0.0000000 0.0000000 0.1838557), wk = 0.0027473
k( 158) = ( 0.0000000 0.0000000 0.1953466), wk = 0.0027473
k( 159) = ( 0.0000000 0.0000000 0.2068376), wk = 0.0027473
k( 160) = ( 0.0000000 0.0000000 0.2183286), wk = 0.0027473
k( 161) = ( 0.0000000 0.0000000 0.2298196), wk = 0.0027473
k( 162) = ( 0.0000000 0.0000000 0.2413105), wk = 0.0027473
k( 163) = ( 0.0000000 0.0000000 0.2528015), wk = 0.0027473
k( 164) = ( 0.0000000 0.0000000 0.2642925), wk = 0.0027473
k( 165) = ( 0.0000000 0.0000000 0.2757835), wk = 0.0027473
k( 166) = ( 0.0000000 0.0000000 0.2872745), wk = 0.0027473
k( 167) = ( 0.0000000 0.0000000 0.2987654), wk = 0.0027473
k( 168) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473
k( 169) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473
k( 170) = ( 0.0100000 0.0057735 0.3102564), wk = 0.0027473
k( 171) = ( 0.0200000 0.0115470 0.3102564), wk = 0.0027473
k( 172) = ( 0.0300000 0.0173205 0.3102564), wk = 0.0027473
k( 173) = ( 0.0400000 0.0230940 0.3102564), wk = 0.0027473
k( 174) = ( 0.0500000 0.0288675 0.3102564), wk = 0.0027473
k( 175) = ( 0.0600000 0.0346410 0.3102564), wk = 0.0027473
k( 176) = ( 0.0700000 0.0404145 0.3102564), wk = 0.0027473
k( 177) = ( 0.0800000 0.0461880 0.3102564), wk = 0.0027473
k( 178) = ( 0.0900000 0.0519615 0.3102564), wk = 0.0027473
k( 179) = ( 0.1000000 0.0577350 0.3102564), wk = 0.0027473
k( 180) = ( 0.1100000 0.0635085 0.3102564), wk = 0.0027473
k( 181) = ( 0.1200000 0.0692820 0.3102564), wk = 0.0027473
k( 182) = ( 0.1300000 0.0750555 0.3102564), wk = 0.0027473
k( 183) = ( 0.1400000 0.0808290 0.3102564), wk = 0.0027473
k( 184) = ( 0.1500000 0.0866025 0.3102564), wk = 0.0027473
k( 185) = ( 0.1600000 0.0923760 0.3102564), wk = 0.0027473
k( 186) = ( 0.1700000 0.0981495 0.3102564), wk = 0.0027473
k( 187) = ( 0.1800000 0.1039230 0.3102564), wk = 0.0027473
k( 188) = ( 0.1900000 0.1096966 0.3102564), wk = 0.0027473
k( 189) = ( 0.2000000 0.1154701 0.3102564), wk = 0.0027473
k( 190) = ( 0.2100000 0.1212436 0.3102564), wk = 0.0027473
k( 191) = ( 0.2200000 0.1270171 0.3102564), wk = 0.0027473
k( 192) = ( 0.2300000 0.1327906 0.3102564), wk = 0.0027473
k( 193) = ( 0.2400000 0.1385641 0.3102564), wk = 0.0027473
k( 194) = ( 0.2500000 0.1443376 0.3102564), wk = 0.0027473
k( 195) = ( 0.2600000 0.1501111 0.3102564), wk = 0.0027473
k( 196) = ( 0.2700000 0.1558846 0.3102564), wk = 0.0027473
k( 197) = ( 0.2800000 0.1616581 0.3102564), wk = 0.0027473
k( 198) = ( 0.2900000 0.1674316 0.3102564), wk = 0.0027473
k( 199) = ( 0.3000000 0.1732051 0.3102564), wk = 0.0027473
k( 200) = ( 0.3100000 0.1789786 0.3102564), wk = 0.0027473
k( 201) = ( 0.3200000 0.1847521 0.3102564), wk = 0.0027473
k( 202) = ( 0.3300000 0.1905256 0.3102564), wk = 0.0027473
k( 203) = ( 0.3400000 0.1962991 0.3102564), wk = 0.0027473
k( 204) = ( 0.3500000 0.2020726 0.3102564), wk = 0.0027473
k( 205) = ( 0.3600000 0.2078461 0.3102564), wk = 0.0027473
k( 206) = ( 0.3700000 0.2136196 0.3102564), wk = 0.0027473
k( 207) = ( 0.3800000 0.2193931 0.3102564), wk = 0.0027473
k( 208) = ( 0.3900000 0.2251666 0.3102564), wk = 0.0027473
k( 209) = ( 0.4000000 0.2309401 0.3102564), wk = 0.0027473
k( 210) = ( 0.4100000 0.2367136 0.3102564), wk = 0.0027473
k( 211) = ( 0.4200000 0.2424871 0.3102564), wk = 0.0027473
k( 212) = ( 0.4300000 0.2482606 0.3102564), wk = 0.0027473
k( 213) = ( 0.4400000 0.2540341 0.3102564), wk = 0.0027473
k( 214) = ( 0.4500000 0.2598076 0.3102564), wk = 0.0027473
k( 215) = ( 0.4600000 0.2655811 0.3102564), wk = 0.0027473
k( 216) = ( 0.4700000 0.2713546 0.3102564), wk = 0.0027473
k( 217) = ( 0.4800000 0.2771281 0.3102564), wk = 0.0027473
k( 218) = ( 0.4900000 0.2829016 0.3102564), wk = 0.0027473
k( 219) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473
k( 220) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473
k( 221) = ( 0.4942529 0.2986294 0.3102564), wk = 0.0027473
k( 222) = ( 0.4885058 0.3085838 0.3102564), wk = 0.0027473
k( 223) = ( 0.4827586 0.3185381 0.3102564), wk = 0.0027473
k( 224) = ( 0.4770115 0.3284924 0.3102564), wk = 0.0027473
k( 225) = ( 0.4712644 0.3384467 0.3102564), wk = 0.0027473
k( 226) = ( 0.4655172 0.3484010 0.3102564), wk = 0.0027473
k( 227) = ( 0.4597701 0.3583553 0.3102564), wk = 0.0027473
k( 228) = ( 0.4540230 0.3683097 0.3102564), wk = 0.0027473
k( 229) = ( 0.4482759 0.3782640 0.3102564), wk = 0.0027473
k( 230) = ( 0.4425287 0.3882183 0.3102564), wk = 0.0027473
k( 231) = ( 0.4367816 0.3981726 0.3102564), wk = 0.0027473
k( 232) = ( 0.4310345 0.4081269 0.3102564), wk = 0.0027473
k( 233) = ( 0.4252874 0.4180812 0.3102564), wk = 0.0027473
k( 234) = ( 0.4195402 0.4280355 0.3102564), wk = 0.0027473
k( 235) = ( 0.4137931 0.4379899 0.3102564), wk = 0.0027473
k( 236) = ( 0.4080460 0.4479442 0.3102564), wk = 0.0027473
k( 237) = ( 0.4022988 0.4578985 0.3102564), wk = 0.0027473
k( 238) = ( 0.3965517 0.4678528 0.3102564), wk = 0.0027473
k( 239) = ( 0.3908046 0.4778071 0.3102564), wk = 0.0027473
k( 240) = ( 0.3850575 0.4877614 0.3102564), wk = 0.0027473
k( 241) = ( 0.3793103 0.4977157 0.3102564), wk = 0.0027473
k( 242) = ( 0.3735632 0.5076701 0.3102564), wk = 0.0027473
k( 243) = ( 0.3678161 0.5176244 0.3102564), wk = 0.0027473
k( 244) = ( 0.3620690 0.5275787 0.3102564), wk = 0.0027473
k( 245) = ( 0.3563218 0.5375330 0.3102564), wk = 0.0027473
k( 246) = ( 0.3505747 0.5474873 0.3102564), wk = 0.0027473
k( 247) = ( 0.3448276 0.5574416 0.3102564), wk = 0.0027473
k( 248) = ( 0.3390805 0.5673960 0.3102564), wk = 0.0027473
k( 249) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473
k( 250) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473
k( 251) = ( 0.3275862 0.5673960 0.3102564), wk = 0.0027473
k( 252) = ( 0.3218391 0.5574416 0.3102564), wk = 0.0027473
k( 253) = ( 0.3160920 0.5474873 0.3102564), wk = 0.0027473
k( 254) = ( 0.3103448 0.5375330 0.3102564), wk = 0.0027473
k( 255) = ( 0.3045977 0.5275787 0.3102564), wk = 0.0027473
k( 256) = ( 0.2988506 0.5176244 0.3102564), wk = 0.0027473
k( 257) = ( 0.2931034 0.5076701 0.3102564), wk = 0.0027473
k( 258) = ( 0.2873563 0.4977157 0.3102564), wk = 0.0027473
k( 259) = ( 0.2816092 0.4877614 0.3102564), wk = 0.0027473
k( 260) = ( 0.2758621 0.4778071 0.3102564), wk = 0.0027473
k( 261) = ( 0.2701149 0.4678528 0.3102564), wk = 0.0027473
k( 262) = ( 0.2643678 0.4578985 0.3102564), wk = 0.0027473
k( 263) = ( 0.2586207 0.4479442 0.3102564), wk = 0.0027473
k( 264) = ( 0.2528736 0.4379899 0.3102564), wk = 0.0027473
k( 265) = ( 0.2471264 0.4280355 0.3102564), wk = 0.0027473
k( 266) = ( 0.2413793 0.4180812 0.3102564), wk = 0.0027473
k( 267) = ( 0.2356322 0.4081269 0.3102564), wk = 0.0027473
k( 268) = ( 0.2298851 0.3981726 0.3102564), wk = 0.0027473
k( 269) = ( 0.2241379 0.3882183 0.3102564), wk = 0.0027473
k( 270) = ( 0.2183908 0.3782640 0.3102564), wk = 0.0027473
k( 271) = ( 0.2126437 0.3683097 0.3102564), wk = 0.0027473
k( 272) = ( 0.2068966 0.3583553 0.3102564), wk = 0.0027473
k( 273) = ( 0.2011494 0.3484010 0.3102564), wk = 0.0027473
k( 274) = ( 0.1954023 0.3384467 0.3102564), wk = 0.0027473
k( 275) = ( 0.1896552 0.3284924 0.3102564), wk = 0.0027473
k( 276) = ( 0.1839080 0.3185381 0.3102564), wk = 0.0027473
k( 277) = ( 0.1781609 0.3085838 0.3102564), wk = 0.0027473
k( 278) = ( 0.1724138 0.2986294 0.3102564), wk = 0.0027473
k( 279) = ( 0.1666667 0.2886751 0.3102564), wk = 0.0027473
k( 280) = ( 0.1609195 0.2787208 0.3102564), wk = 0.0027473
k( 281) = ( 0.1551724 0.2687665 0.3102564), wk = 0.0027473
k( 282) = ( 0.1494253 0.2588122 0.3102564), wk = 0.0027473
k( 283) = ( 0.1436782 0.2488579 0.3102564), wk = 0.0027473
k( 284) = ( 0.1379310 0.2389036 0.3102564), wk = 0.0027473
k( 285) = ( 0.1321839 0.2289492 0.3102564), wk = 0.0027473
k( 286) = ( 0.1264368 0.2189949 0.3102564), wk = 0.0027473
k( 287) = ( 0.1206897 0.2090406 0.3102564), wk = 0.0027473
k( 288) = ( 0.1149425 0.1990863 0.3102564), wk = 0.0027473
k( 289) = ( 0.1091954 0.1891320 0.3102564), wk = 0.0027473
k( 290) = ( 0.1034483 0.1791777 0.3102564), wk = 0.0027473
k( 291) = ( 0.0977012 0.1692234 0.3102564), wk = 0.0027473
k( 292) = ( 0.0919540 0.1592690 0.3102564), wk = 0.0027473
k( 293) = ( 0.0862069 0.1493147 0.3102564), wk = 0.0027473
k( 294) = ( 0.0804598 0.1393604 0.3102564), wk = 0.0027473
k( 295) = ( 0.0747126 0.1294061 0.3102564), wk = 0.0027473
k( 296) = ( 0.0689655 0.1194518 0.3102564), wk = 0.0027473
k( 297) = ( 0.0632184 0.1094975 0.3102564), wk = 0.0027473
k( 298) = ( 0.0574713 0.0995431 0.3102564), wk = 0.0027473
k( 299) = ( 0.0517241 0.0895888 0.3102564), wk = 0.0027473
k( 300) = ( 0.0459770 0.0796345 0.3102564), wk = 0.0027473
k( 301) = ( 0.0402299 0.0696802 0.3102564), wk = 0.0027473
k( 302) = ( 0.0344828 0.0597259 0.3102564), wk = 0.0027473
k( 303) = ( 0.0287356 0.0497716 0.3102564), wk = 0.0027473
k( 304) = ( 0.0229885 0.0398173 0.3102564), wk = 0.0027473
k( 305) = ( 0.0172414 0.0298629 0.3102564), wk = 0.0027473
k( 306) = ( 0.0114942 0.0199086 0.3102564), wk = 0.0027473
k( 307) = ( 0.0057471 0.0099543 0.3102564), wk = 0.0027473
k( 308) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473
k( 309) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473
k( 310) = ( 0.5000000 0.2886751 0.2987654), wk = 0.0027473
k( 311) = ( 0.5000000 0.2886751 0.2872745), wk = 0.0027473
k( 312) = ( 0.5000000 0.2886751 0.2757835), wk = 0.0027473
k( 313) = ( 0.5000000 0.2886751 0.2642925), wk = 0.0027473
k( 314) = ( 0.5000000 0.2886751 0.2528015), wk = 0.0027473
k( 315) = ( 0.5000000 0.2886751 0.2413105), wk = 0.0027473
k( 316) = ( 0.5000000 0.2886751 0.2298196), wk = 0.0027473
k( 317) = ( 0.5000000 0.2886751 0.2183286), wk = 0.0027473
k( 318) = ( 0.5000000 0.2886751 0.2068376), wk = 0.0027473
k( 319) = ( 0.5000000 0.2886751 0.1953466), wk = 0.0027473
k( 320) = ( 0.5000000 0.2886751 0.1838557), wk = 0.0027473
k( 321) = ( 0.5000000 0.2886751 0.1723647), wk = 0.0027473
k( 322) = ( 0.5000000 0.2886751 0.1608737), wk = 0.0027473
k( 323) = ( 0.5000000 0.2886751 0.1493827), wk = 0.0027473
k( 324) = ( 0.5000000 0.2886751 0.1378917), wk = 0.0027473
k( 325) = ( 0.5000000 0.2886751 0.1264008), wk = 0.0027473
k( 326) = ( 0.5000000 0.2886751 0.1149098), wk = 0.0027473
k( 327) = ( 0.5000000 0.2886751 0.1034188), wk = 0.0027473
k( 328) = ( 0.5000000 0.2886751 0.0919278), wk = 0.0027473
k( 329) = ( 0.5000000 0.2886751 0.0804368), wk = 0.0027473
k( 330) = ( 0.5000000 0.2886751 0.0689459), wk = 0.0027473
k( 331) = ( 0.5000000 0.2886751 0.0574549), wk = 0.0027473
k( 332) = ( 0.5000000 0.2886751 0.0459639), wk = 0.0027473
k( 333) = ( 0.5000000 0.2886751 0.0344729), wk = 0.0027473
k( 334) = ( 0.5000000 0.2886751 0.0229820), wk = 0.0027473
k( 335) = ( 0.5000000 0.2886751 0.0114910), wk = 0.0027473
k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473
k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473
k( 338) = ( 0.3333333 0.5773503 0.0114910), wk = 0.0027473
k( 339) = ( 0.3333333 0.5773503 0.0229820), wk = 0.0027473
k( 340) = ( 0.3333333 0.5773503 0.0344729), wk = 0.0027473
k( 341) = ( 0.3333333 0.5773503 0.0459639), wk = 0.0027473
k( 342) = ( 0.3333333 0.5773503 0.0574549), wk = 0.0027473
k( 343) = ( 0.3333333 0.5773503 0.0689459), wk = 0.0027473
k( 344) = ( 0.3333333 0.5773503 0.0804368), wk = 0.0027473
k( 345) = ( 0.3333333 0.5773503 0.0919278), wk = 0.0027473
k( 346) = ( 0.3333333 0.5773503 0.1034188), wk = 0.0027473
k( 347) = ( 0.3333333 0.5773503 0.1149098), wk = 0.0027473
k( 348) = ( 0.3333333 0.5773503 0.1264008), wk = 0.0027473
k( 349) = ( 0.3333333 0.5773503 0.1378917), wk = 0.0027473
k( 350) = ( 0.3333333 0.5773503 0.1493827), wk = 0.0027473
k( 351) = ( 0.3333333 0.5773503 0.1608737), wk = 0.0027473
k( 352) = ( 0.3333333 0.5773503 0.1723647), wk = 0.0027473
k( 353) = ( 0.3333333 0.5773503 0.1838557), wk = 0.0027473
k( 354) = ( 0.3333333 0.5773503 0.1953466), wk = 0.0027473
k( 355) = ( 0.3333333 0.5773503 0.2068376), wk = 0.0027473
k( 356) = ( 0.3333333 0.5773503 0.2183286), wk = 0.0027473
k( 357) = ( 0.3333333 0.5773503 0.2298196), wk = 0.0027473
k( 358) = ( 0.3333333 0.5773503 0.2413105), wk = 0.0027473
k( 359) = ( 0.3333333 0.5773503 0.2528015), wk = 0.0027473
k( 360) = ( 0.3333333 0.5773503 0.2642925), wk = 0.0027473
k( 361) = ( 0.3333333 0.5773503 0.2757835), wk = 0.0027473
k( 362) = ( 0.3333333 0.5773503 0.2872745), wk = 0.0027473
k( 363) = ( 0.3333333 0.5773503 0.2987654), wk = 0.0027473
k( 364) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0027473
k( 3) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0027473
k( 4) = ( 0.0300000 0.0000000 0.0000000), wk = 0.0027473
k( 5) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0027473
k( 6) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0027473
k( 7) = ( 0.0600000 0.0000000 0.0000000), wk = 0.0027473
k( 8) = ( 0.0700000 0.0000000 0.0000000), wk = 0.0027473
k( 9) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0027473
k( 10) = ( 0.0900000 0.0000000 -0.0000000), wk = 0.0027473
k( 11) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0027473
k( 12) = ( 0.1100000 0.0000000 0.0000000), wk = 0.0027473
k( 13) = ( 0.1200000 0.0000000 0.0000000), wk = 0.0027473
k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0027473
k( 15) = ( 0.1400000 0.0000000 0.0000000), wk = 0.0027473
k( 16) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0027473
k( 17) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0027473
k( 18) = ( 0.1700000 0.0000000 0.0000000), wk = 0.0027473
k( 19) = ( 0.1800000 0.0000000 -0.0000000), wk = 0.0027473
k( 20) = ( 0.1900000 0.0000000 -0.0000000), wk = 0.0027473
k( 21) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0027473
k( 22) = ( 0.2100000 0.0000000 -0.0000000), wk = 0.0027473
k( 23) = ( 0.2200000 0.0000000 0.0000000), wk = 0.0027473
k( 24) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0027473
k( 25) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0027473
k( 26) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0027473
k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0027473
k( 28) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0027473
k( 29) = ( 0.2800000 0.0000000 0.0000000), wk = 0.0027473
k( 30) = ( 0.2900000 0.0000000 -0.0000000), wk = 0.0027473
k( 31) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0027473
k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0027473
k( 33) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0027473
k( 34) = ( 0.3300000 -0.0000000 0.0000000), wk = 0.0027473
k( 35) = ( 0.3400000 0.0000000 0.0000000), wk = 0.0027473
k( 36) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0027473
k( 37) = ( 0.3600000 0.0000000 -0.0000000), wk = 0.0027473
k( 38) = ( 0.3700000 0.0000000 -0.0000000), wk = 0.0027473
k( 39) = ( 0.3800000 0.0000000 -0.0000000), wk = 0.0027473
k( 40) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0027473
k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0027473
k( 42) = ( 0.4100000 0.0000000 -0.0000000), wk = 0.0027473
k( 43) = ( 0.4200000 0.0000000 -0.0000000), wk = 0.0027473
k( 44) = ( 0.4300000 0.0000000 0.0000000), wk = 0.0027473
k( 45) = ( 0.4400000 0.0000000 0.0000000), wk = 0.0027473
k( 46) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0027473
k( 47) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0027473
k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0027473
k( 49) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0027473
k( 50) = ( 0.4900000 0.0000000 -0.0000000), wk = 0.0027473
k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473
k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473
k( 53) = ( 0.4942529 0.0114943 -0.0000000), wk = 0.0027473
k( 54) = ( 0.4885058 0.0229885 0.0000000), wk = 0.0027473
k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0027473
k( 56) = ( 0.4770115 0.0459770 0.0000000), wk = 0.0027473
k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0027473
k( 58) = ( 0.4655172 0.0689655 0.0000000), wk = 0.0027473
k( 59) = ( 0.4597701 0.0804598 -0.0000000), wk = 0.0027473
k( 60) = ( 0.4540230 0.0919540 0.0000000), wk = 0.0027473
k( 61) = ( 0.4482759 0.1034483 -0.0000000), wk = 0.0027473
k( 62) = ( 0.4425287 0.1149425 0.0000000), wk = 0.0027473
k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473
k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473
k( 65) = ( 0.4252874 0.1494253 -0.0000000), wk = 0.0027473
k( 66) = ( 0.4195402 0.1609195 0.0000000), wk = 0.0027473
k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0027473
k( 68) = ( 0.4080460 0.1839080 -0.0000000), wk = 0.0027473
k( 69) = ( 0.4022988 0.1954023 0.0000000), wk = 0.0027473
k( 70) = ( 0.3965517 0.2068965 -0.0000000), wk = 0.0027473
k( 71) = ( 0.3908046 0.2183908 0.0000000), wk = 0.0027473
k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0027473
k( 73) = ( 0.3793103 0.2413793 -0.0000000), wk = 0.0027473
k( 74) = ( 0.3735632 0.2528736 0.0000000), wk = 0.0027473
k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0027473
k( 76) = ( 0.3620690 0.2758621 -0.0000000), wk = 0.0027473
k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0027473
k( 78) = ( 0.3505747 0.2988506 -0.0000000), wk = 0.0027473
k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0027473
k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0027473
k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473
k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473
k( 83) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0027473
k( 84) = ( 0.3218391 0.3218391 -0.0000000), wk = 0.0027473
k( 85) = ( 0.3160920 0.3160920 0.0000000), wk = 0.0027473
k( 86) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0027473
k( 87) = ( 0.3045977 0.3045977 -0.0000000), wk = 0.0027473
k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473
k( 89) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0027473
k( 90) = ( 0.2873563 0.2873563 0.0000000), wk = 0.0027473
k( 91) = ( 0.2816092 0.2816092 0.0000000), wk = 0.0027473
k( 92) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0027473
k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0027473
k( 94) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0027473
k( 95) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0027473
k( 96) = ( 0.2528736 0.2528736 -0.0000000), wk = 0.0027473
k( 97) = ( 0.2471264 0.2471264 0.0000000), wk = 0.0027473
k( 98) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0027473
k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473
k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0027473
k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0027473
k( 102) = ( 0.2183908 0.2183908 -0.0000000), wk = 0.0027473
k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0027473
k( 104) = ( 0.2068966 0.2068966 -0.0000000), wk = 0.0027473
k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0027473
k( 106) = ( 0.1954023 0.1954023 -0.0000000), wk = 0.0027473
k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0027473
k( 108) = ( 0.1839080 0.1839080 -0.0000000), wk = 0.0027473
k( 109) = ( 0.1781609 0.1781609 -0.0000000), wk = 0.0027473
k( 110) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0027473
k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027473
k( 112) = ( 0.1609195 0.1609195 -0.0000000), wk = 0.0027473
k( 113) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0027473
k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0027473
k( 115) = ( 0.1436782 0.1436782 0.0000000), wk = 0.0027473
k( 116) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0027473
k( 117) = ( 0.1321839 0.1321839 -0.0000000), wk = 0.0027473
k( 118) = ( 0.1264368 0.1264368 -0.0000000), wk = 0.0027473
k( 119) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0027473
k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0027473
k( 121) = ( 0.1091954 0.1091954 -0.0000000), wk = 0.0027473
k( 122) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0027473
k( 123) = ( 0.0977012 0.0977011 -0.0000000), wk = 0.0027473
k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473
k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0027473
k( 126) = ( 0.0804598 0.0804598 -0.0000000), wk = 0.0027473
k( 127) = ( 0.0747126 0.0747126 -0.0000000), wk = 0.0027473
k( 128) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0027473
k( 129) = ( 0.0632184 0.0632184 -0.0000000), wk = 0.0027473
k( 130) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0027473
k( 131) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0027473
k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473
k( 133) = ( 0.0402299 0.0402299 0.0000000), wk = 0.0027473
k( 134) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0027473
k( 135) = ( 0.0287356 0.0287356 -0.0000000), wk = 0.0027473
k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0027473
k( 137) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0027473
k( 138) = ( 0.0114942 0.0114943 0.0000000), wk = 0.0027473
k( 139) = ( 0.0057471 0.0057471 -0.0000000), wk = 0.0027473
k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473
k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473
k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473
k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473
k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473
k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473
k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473
k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473
k( 149) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0027473
k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473
k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473
k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473
k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473
k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473
k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473
k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473
k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473
k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473
k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473
k( 160) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0027473
k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473
k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473
k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473
k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473
k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473
k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473
k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473
k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473
k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473
k( 170) = ( 0.0100000 0.0000000 0.5000000), wk = 0.0027473
k( 171) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0027473
k( 172) = ( 0.0300000 0.0000000 0.5000000), wk = 0.0027473
k( 173) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0027473
k( 174) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0027473
k( 175) = ( 0.0600000 0.0000000 0.5000000), wk = 0.0027473
k( 176) = ( 0.0700000 0.0000000 0.5000000), wk = 0.0027473
k( 177) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0027473
k( 178) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0027473
k( 179) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0027473
k( 180) = ( 0.1100000 0.0000000 0.5000000), wk = 0.0027473
k( 181) = ( 0.1200000 0.0000000 0.5000000), wk = 0.0027473
k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473
k( 183) = ( 0.1400000 0.0000000 0.5000000), wk = 0.0027473
k( 184) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0027473
k( 185) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0027473
k( 186) = ( 0.1700000 0.0000000 0.5000000), wk = 0.0027473
k( 187) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0027473
k( 188) = ( 0.1900000 0.0000000 0.5000000), wk = 0.0027473
k( 189) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0027473
k( 190) = ( 0.2100000 0.0000000 0.5000000), wk = 0.0027473
k( 191) = ( 0.2200000 0.0000000 0.5000000), wk = 0.0027473
k( 192) = ( 0.2300000 0.0000000 0.5000000), wk = 0.0027473
k( 193) = ( 0.2400000 0.0000000 0.5000000), wk = 0.0027473
k( 194) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027473
k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473
k( 196) = ( 0.2700000 0.0000000 0.5000000), wk = 0.0027473
k( 197) = ( 0.2800000 0.0000000 0.5000000), wk = 0.0027473
k( 198) = ( 0.2900000 0.0000000 0.5000000), wk = 0.0027473
k( 199) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0027473
k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473
k( 201) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0027473
k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473
k( 203) = ( 0.3400000 0.0000000 0.5000000), wk = 0.0027473
k( 204) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0027473
k( 205) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0027473
k( 206) = ( 0.3700000 0.0000000 0.5000000), wk = 0.0027473
k( 207) = ( 0.3800000 0.0000000 0.5000000), wk = 0.0027473
k( 208) = ( 0.3900000 0.0000000 0.5000000), wk = 0.0027473
k( 209) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0027473
k( 210) = ( 0.4100000 0.0000000 0.5000000), wk = 0.0027473
k( 211) = ( 0.4200000 0.0000000 0.5000000), wk = 0.0027473
k( 212) = ( 0.4300000 0.0000000 0.5000000), wk = 0.0027473
k( 213) = ( 0.4400000 0.0000000 0.5000000), wk = 0.0027473
k( 214) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0027473
k( 215) = ( 0.4600000 0.0000000 0.5000000), wk = 0.0027473
k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473
k( 217) = ( 0.4800000 0.0000000 0.5000000), wk = 0.0027473
k( 218) = ( 0.4900000 0.0000000 0.5000000), wk = 0.0027473
k( 219) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473
k( 220) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473
k( 221) = ( 0.4942529 0.0114943 0.5000000), wk = 0.0027473
k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473
k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473
k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473
k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473
k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473
k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473
k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473
k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473
k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473
k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473
k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473
k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473
k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473
k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473
k( 236) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0027473
k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473
k( 238) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0027473
k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473
k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473
k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473
k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473
k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473
k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473
k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473
k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473
k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473
k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473
k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473
k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473
k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473
k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473
k( 253) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0027473
k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473
k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473
k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473
k( 257) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0027473
k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473
k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473
k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473
k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473
k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473
k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473
k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473
k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473
k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473
k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473
k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473
k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473
k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473
k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473
k( 272) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0027473
k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473
k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473
k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473
k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473
k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473
k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473
k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473
k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473
k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473
k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473
k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473
k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473
k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473
k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473
k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473
k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473
k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473
k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473
k( 291) = ( 0.0977012 0.0977011 0.5000000), wk = 0.0027473
k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473
k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473
k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473
k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473
k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473
k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473
k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473
k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473
k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473
k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473
k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473
k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473
k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473
k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473
k( 306) = ( 0.0114942 0.0114943 0.5000000), wk = 0.0027473
k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473
k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473
k( 309) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473
k( 310) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0027473
k( 311) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0027473
k( 312) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0027473
k( 313) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0027473
k( 314) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0027473
k( 315) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0027473
k( 316) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0027473
k( 317) = ( 0.5000000 0.0000000 0.3518519), wk = 0.0027473
k( 318) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0027473
k( 319) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0027473
k( 320) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0027473
k( 321) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0027473
k( 322) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0027473
k( 323) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0027473
k( 324) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0027473
k( 325) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0027473
k( 326) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0027473
k( 327) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0027473
k( 328) = ( 0.5000000 0.0000000 0.1481481), wk = 0.0027473
k( 329) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0027473
k( 330) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0027473
k( 331) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0027473
k( 332) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0027473
k( 333) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0027473
k( 334) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0027473
k( 335) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0027473
k( 336) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473
k( 337) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473
k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473
k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473
k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473
k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473
k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473
k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473
k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473
k( 345) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0027473
k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473
k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473
k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473
k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473
k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473
k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473
k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473
k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473
k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473
k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473
k( 356) = ( 0.3333333 0.3333333 0.3518518), wk = 0.0027473
k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473
k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473
k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473
k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473
k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473
k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473
k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473
k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473
Dense grid: 21541 G-vectors FFT dimensions: ( 32, 32, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.06 Mb ( 152, 24)
NL pseudopotentials 0.05 Mb ( 76, 44)
Each V/rho on FFT grid 0.03 Mb ( 2048)
Each G-vector array 0.00 Mb ( 605)
G-vector shells 0.00 Mb ( 270)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.22 Mb ( 152, 96)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.03 Mb ( 44, 2, 24)
The potential is recalculated from file :
./ZrSe2.save/charge-density.dat
Starting wfc are 34 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 1.1 secs
Computing kpt #: 2
total cpu time spent up to now is 1.3 secs
Computing kpt #: 3
total cpu time spent up to now is 1.4 secs
Computing kpt #: 4
total cpu time spent up to now is 1.6 secs
Computing kpt #: 5
total cpu time spent up to now is 1.8 secs
Computing kpt #: 6
total cpu time spent up to now is 1.9 secs
Computing kpt #: 7
total cpu time spent up to now is 2.0 secs
Computing kpt #: 8
total cpu time spent up to now is 2.2 secs
Computing kpt #: 9
total cpu time spent up to now is 2.3 secs
Computing kpt #: 10
total cpu time spent up to now is 2.5 secs
Computing kpt #: 11
total cpu time spent up to now is 2.6 secs
Computing kpt #: 12
total cpu time spent up to now is 2.7 secs
Computing kpt #: 13
total cpu time spent up to now is 2.9 secs
Computing kpt #: 14
total cpu time spent up to now is 3.0 secs
Computing kpt #: 15
total cpu time spent up to now is 3.1 secs
Computing kpt #: 16
total cpu time spent up to now is 3.2 secs
Computing kpt #: 17
total cpu time spent up to now is 3.4 secs
Computing kpt #: 18
total cpu time spent up to now is 3.5 secs
Computing kpt #: 19
total cpu time spent up to now is 3.6 secs
Computing kpt #: 20
total cpu time spent up to now is 3.7 secs
Computing kpt #: 21
total cpu time spent up to now is 3.8 secs
Computing kpt #: 22
total cpu time spent up to now is 4.0 secs
Computing kpt #: 23
total cpu time spent up to now is 4.1 secs
Computing kpt #: 24
total cpu time spent up to now is 4.2 secs
Computing kpt #: 25
total cpu time spent up to now is 4.3 secs
Computing kpt #: 26
total cpu time spent up to now is 4.5 secs
Computing kpt #: 27
total cpu time spent up to now is 4.6 secs
Computing kpt #: 28
total cpu time spent up to now is 4.8 secs
Computing kpt #: 29
total cpu time spent up to now is 5.0 secs
Computing kpt #: 30
total cpu time spent up to now is 5.1 secs
Computing kpt #: 31
total cpu time spent up to now is 5.2 secs
Computing kpt #: 32
total cpu time spent up to now is 5.4 secs
Computing kpt #: 33
total cpu time spent up to now is 5.5 secs
Computing kpt #: 34
total cpu time spent up to now is 5.7 secs
Computing kpt #: 35
total cpu time spent up to now is 5.8 secs
Computing kpt #: 36
total cpu time spent up to now is 5.9 secs
Computing kpt #: 37
total cpu time spent up to now is 6.1 secs
Computing kpt #: 38
total cpu time spent up to now is 6.2 secs
Computing kpt #: 39
total cpu time spent up to now is 6.3 secs
Computing kpt #: 40
total cpu time spent up to now is 6.5 secs
Computing kpt #: 41
total cpu time spent up to now is 6.6 secs
Computing kpt #: 42
total cpu time spent up to now is 6.8 secs
Computing kpt #: 43
total cpu time spent up to now is 6.9 secs
Computing kpt #: 44
total cpu time spent up to now is 7.1 secs
Computing kpt #: 45
total cpu time spent up to now is 7.2 secs
Computing kpt #: 46
total cpu time spent up to now is 7.4 secs
Computing kpt #: 47
total cpu time spent up to now is 7.5 secs
Computing kpt #: 48
total cpu time spent up to now is 7.7 secs
Computing kpt #: 49
total cpu time spent up to now is 7.8 secs
Computing kpt #: 50
total cpu time spent up to now is 8.0 secs
Computing kpt #: 51
total cpu time spent up to now is 8.1 secs
Computing kpt #: 52
total cpu time spent up to now is 8.3 secs
Computing kpt #: 53
total cpu time spent up to now is 8.4 secs
Computing kpt #: 54
total cpu time spent up to now is 8.6 secs
Computing kpt #: 55
total cpu time spent up to now is 8.7 secs
Computing kpt #: 56
total cpu time spent up to now is 8.8 secs
Computing kpt #: 57
total cpu time spent up to now is 9.0 secs
Computing kpt #: 58
total cpu time spent up to now is 9.1 secs
Computing kpt #: 59
total cpu time spent up to now is 9.3 secs
Computing kpt #: 60
total cpu time spent up to now is 9.4 secs
Computing kpt #: 61
total cpu time spent up to now is 9.5 secs
Computing kpt #: 62
total cpu time spent up to now is 9.6 secs
Computing kpt #: 63
total cpu time spent up to now is 9.7 secs
Computing kpt #: 64
total cpu time spent up to now is 9.9 secs
Computing kpt #: 65
total cpu time spent up to now is 10.0 secs
Computing kpt #: 66
total cpu time spent up to now is 10.1 secs
Computing kpt #: 67
total cpu time spent up to now is 10.2 secs
Computing kpt #: 68
total cpu time spent up to now is 10.3 secs
Computing kpt #: 69
total cpu time spent up to now is 10.4 secs
Computing kpt #: 70
total cpu time spent up to now is 10.5 secs
Computing kpt #: 71
total cpu time spent up to now is 10.7 secs
Computing kpt #: 72
total cpu time spent up to now is 10.8 secs
Computing kpt #: 73
total cpu time spent up to now is 10.9 secs
Computing kpt #: 74
total cpu time spent up to now is 11.0 secs
Computing kpt #: 75
total cpu time spent up to now is 11.1 secs
Computing kpt #: 76
total cpu time spent up to now is 11.2 secs
Computing kpt #: 77
total cpu time spent up to now is 11.4 secs
Computing kpt #: 78
total cpu time spent up to now is 11.5 secs
Computing kpt #: 79
total cpu time spent up to now is 11.6 secs
Computing kpt #: 80
total cpu time spent up to now is 11.7 secs
Computing kpt #: 81
total cpu time spent up to now is 11.9 secs
Computing kpt #: 82
total cpu time spent up to now is 12.0 secs
Computing kpt #: 83
total cpu time spent up to now is 12.1 secs
Computing kpt #: 84
total cpu time spent up to now is 12.2 secs
Computing kpt #: 85
total cpu time spent up to now is 12.3 secs
Computing kpt #: 86
total cpu time spent up to now is 12.5 secs
Computing kpt #: 87
total cpu time spent up to now is 12.6 secs
Computing kpt #: 88
total cpu time spent up to now is 12.7 secs
Computing kpt #: 89
total cpu time spent up to now is 12.8 secs
Computing kpt #: 90
total cpu time spent up to now is 12.9 secs
Computing kpt #: 91
total cpu time spent up to now is 13.0 secs
Computing kpt #: 92
total cpu time spent up to now is 13.1 secs
Computing kpt #: 93
total cpu time spent up to now is 13.2 secs
Computing kpt #: 94
total cpu time spent up to now is 13.3 secs
Computing kpt #: 95
total cpu time spent up to now is 13.4 secs
Computing kpt #: 96
total cpu time spent up to now is 13.5 secs
Computing kpt #: 97
total cpu time spent up to now is 13.6 secs
Computing kpt #: 98
total cpu time spent up to now is 13.7 secs
Computing kpt #: 99
total cpu time spent up to now is 13.8 secs
Computing kpt #: 100
total cpu time spent up to now is 13.9 secs
Computing kpt #: 101
total cpu time spent up to now is 14.0 secs
Computing kpt #: 102
total cpu time spent up to now is 14.1 secs
Computing kpt #: 103
total cpu time spent up to now is 14.2 secs
Computing kpt #: 104
total cpu time spent up to now is 14.3 secs
Computing kpt #: 105
total cpu time spent up to now is 14.4 secs
Computing kpt #: 106
total cpu time spent up to now is 14.5 secs
Computing kpt #: 107
total cpu time spent up to now is 14.6 secs
Computing kpt #: 108
total cpu time spent up to now is 14.7 secs
Computing kpt #: 109
total cpu time spent up to now is 14.8 secs
Computing kpt #: 110
total cpu time spent up to now is 14.9 secs
Computing kpt #: 111
total cpu time spent up to now is 15.0 secs
Computing kpt #: 112
total cpu time spent up to now is 15.1 secs
Computing kpt #: 113
total cpu time spent up to now is 15.2 secs
Computing kpt #: 114
total cpu time spent up to now is 15.3 secs
Computing kpt #: 115
total cpu time spent up to now is 15.4 secs
Computing kpt #: 116
total cpu time spent up to now is 15.5 secs
Computing kpt #: 117
total cpu time spent up to now is 15.6 secs
Computing kpt #: 118
total cpu time spent up to now is 15.7 secs
Computing kpt #: 119
total cpu time spent up to now is 15.8 secs
Computing kpt #: 120
total cpu time spent up to now is 15.9 secs
Computing kpt #: 121
total cpu time spent up to now is 16.1 secs
Computing kpt #: 122
total cpu time spent up to now is 16.2 secs
Computing kpt #: 123
total cpu time spent up to now is 16.3 secs
Computing kpt #: 124
total cpu time spent up to now is 16.4 secs
Computing kpt #: 125
total cpu time spent up to now is 16.6 secs
Computing kpt #: 126
total cpu time spent up to now is 16.7 secs
Computing kpt #: 127
total cpu time spent up to now is 16.9 secs
Computing kpt #: 128
total cpu time spent up to now is 17.0 secs
Computing kpt #: 129
total cpu time spent up to now is 17.2 secs
Computing kpt #: 130
total cpu time spent up to now is 17.3 secs
Computing kpt #: 131
total cpu time spent up to now is 17.5 secs
Computing kpt #: 132
total cpu time spent up to now is 17.6 secs
Computing kpt #: 133
total cpu time spent up to now is 17.7 secs
Computing kpt #: 134
total cpu time spent up to now is 17.9 secs
Computing kpt #: 135
total cpu time spent up to now is 18.0 secs
Computing kpt #: 136
total cpu time spent up to now is 18.2 secs
Computing kpt #: 137
total cpu time spent up to now is 18.4 secs
Computing kpt #: 138
total cpu time spent up to now is 18.5 secs
Computing kpt #: 139
total cpu time spent up to now is 18.7 secs
Computing kpt #: 140
total cpu time spent up to now is 18.8 secs
Computing kpt #: 141
total cpu time spent up to now is 19.0 secs
Computing kpt #: 142
total cpu time spent up to now is 19.1 secs
Computing kpt #: 143
total cpu time spent up to now is 19.3 secs
Computing kpt #: 144
total cpu time spent up to now is 19.4 secs
Computing kpt #: 145
total cpu time spent up to now is 19.6 secs
Computing kpt #: 146
total cpu time spent up to now is 19.7 secs
Computing kpt #: 147
total cpu time spent up to now is 19.8 secs
Computing kpt #: 148
total cpu time spent up to now is 20.0 secs
Computing kpt #: 149
total cpu time spent up to now is 20.1 secs
Computing kpt #: 150
total cpu time spent up to now is 20.3 secs
Computing kpt #: 151
total cpu time spent up to now is 20.4 secs
Computing kpt #: 152
total cpu time spent up to now is 20.5 secs
Computing kpt #: 153
total cpu time spent up to now is 20.7 secs
Computing kpt #: 154
total cpu time spent up to now is 20.8 secs
Computing kpt #: 155
total cpu time spent up to now is 21.0 secs
Computing kpt #: 156
total cpu time spent up to now is 21.1 secs
Computing kpt #: 157
total cpu time spent up to now is 21.3 secs
Computing kpt #: 158
total cpu time spent up to now is 21.4 secs
Computing kpt #: 159
total cpu time spent up to now is 21.5 secs
Computing kpt #: 160
total cpu time spent up to now is 21.7 secs
Computing kpt #: 161
total cpu time spent up to now is 21.8 secs
Computing kpt #: 162
total cpu time spent up to now is 21.9 secs
Computing kpt #: 163
total cpu time spent up to now is 22.1 secs
Computing kpt #: 164
total cpu time spent up to now is 22.2 secs
Computing kpt #: 165
total cpu time spent up to now is 22.3 secs
Computing kpt #: 166
total cpu time spent up to now is 22.5 secs
Computing kpt #: 167
total cpu time spent up to now is 22.6 secs
Computing kpt #: 168
total cpu time spent up to now is 22.8 secs
Computing kpt #: 169
total cpu time spent up to now is 22.9 secs
Computing kpt #: 170
total cpu time spent up to now is 23.0 secs
Computing kpt #: 171
total cpu time spent up to now is 23.2 secs
Computing kpt #: 172
total cpu time spent up to now is 23.3 secs
Computing kpt #: 173
total cpu time spent up to now is 23.5 secs
Computing kpt #: 174
total cpu time spent up to now is 23.6 secs
Computing kpt #: 175
total cpu time spent up to now is 23.7 secs
Computing kpt #: 176
total cpu time spent up to now is 23.9 secs
Computing kpt #: 177
total cpu time spent up to now is 24.0 secs
Computing kpt #: 178
total cpu time spent up to now is 24.1 secs
Computing kpt #: 179
total cpu time spent up to now is 24.2 secs
Computing kpt #: 180
total cpu time spent up to now is 24.3 secs
Computing kpt #: 181
total cpu time spent up to now is 24.4 secs
Computing kpt #: 182
total cpu time spent up to now is 24.5 secs
Computing kpt #: 183
total cpu time spent up to now is 24.6 secs
Computing kpt #: 184
total cpu time spent up to now is 24.7 secs
Computing kpt #: 185
total cpu time spent up to now is 24.8 secs
Computing kpt #: 186
total cpu time spent up to now is 24.9 secs
Computing kpt #: 187
total cpu time spent up to now is 25.0 secs
Computing kpt #: 188
total cpu time spent up to now is 25.1 secs
Computing kpt #: 189
total cpu time spent up to now is 25.2 secs
Computing kpt #: 190
total cpu time spent up to now is 25.3 secs
Computing kpt #: 191
total cpu time spent up to now is 25.4 secs
Computing kpt #: 192
total cpu time spent up to now is 25.5 secs
Computing kpt #: 193
total cpu time spent up to now is 25.6 secs
Computing kpt #: 194
total cpu time spent up to now is 25.7 secs
Computing kpt #: 195
total cpu time spent up to now is 25.9 secs
Computing kpt #: 196
total cpu time spent up to now is 26.0 secs
Computing kpt #: 197
total cpu time spent up to now is 26.1 secs
Computing kpt #: 198
total cpu time spent up to now is 26.2 secs
Computing kpt #: 199
total cpu time spent up to now is 26.3 secs
Computing kpt #: 200
total cpu time spent up to now is 26.4 secs
Computing kpt #: 201
total cpu time spent up to now is 26.6 secs
Computing kpt #: 202
total cpu time spent up to now is 26.7 secs
Computing kpt #: 203
total cpu time spent up to now is 26.8 secs
Computing kpt #: 204
total cpu time spent up to now is 27.0 secs
Computing kpt #: 205
total cpu time spent up to now is 27.1 secs
Computing kpt #: 206
total cpu time spent up to now is 27.2 secs
Computing kpt #: 207
total cpu time spent up to now is 27.3 secs
Computing kpt #: 208
total cpu time spent up to now is 27.4 secs
Computing kpt #: 209
total cpu time spent up to now is 27.6 secs
Computing kpt #: 210
total cpu time spent up to now is 27.7 secs
Computing kpt #: 211
total cpu time spent up to now is 27.8 secs
Computing kpt #: 212
total cpu time spent up to now is 27.9 secs
Computing kpt #: 213
total cpu time spent up to now is 28.1 secs
Computing kpt #: 214
total cpu time spent up to now is 28.2 secs
Computing kpt #: 215
total cpu time spent up to now is 28.3 secs
Computing kpt #: 216
total cpu time spent up to now is 28.4 secs
Computing kpt #: 217
total cpu time spent up to now is 28.6 secs
Computing kpt #: 218
total cpu time spent up to now is 28.7 secs
Computing kpt #: 219
total cpu time spent up to now is 28.8 secs
Computing kpt #: 220
total cpu time spent up to now is 28.9 secs
Computing kpt #: 221
total cpu time spent up to now is 29.0 secs
Computing kpt #: 222
total cpu time spent up to now is 29.2 secs
Computing kpt #: 223
total cpu time spent up to now is 29.3 secs
Computing kpt #: 224
total cpu time spent up to now is 29.5 secs
Computing kpt #: 225
total cpu time spent up to now is 29.6 secs
Computing kpt #: 226
total cpu time spent up to now is 29.7 secs
Computing kpt #: 227
total cpu time spent up to now is 29.8 secs
Computing kpt #: 228
total cpu time spent up to now is 29.9 secs
Computing kpt #: 229
total cpu time spent up to now is 30.1 secs
Computing kpt #: 230
total cpu time spent up to now is 30.2 secs
Computing kpt #: 231
total cpu time spent up to now is 30.3 secs
Computing kpt #: 232
total cpu time spent up to now is 30.4 secs
Computing kpt #: 233
total cpu time spent up to now is 30.5 secs
Computing kpt #: 234
total cpu time spent up to now is 30.6 secs
Computing kpt #: 235
total cpu time spent up to now is 30.7 secs
Computing kpt #: 236
total cpu time spent up to now is 30.8 secs
Computing kpt #: 237
total cpu time spent up to now is 30.9 secs
Computing kpt #: 238
total cpu time spent up to now is 31.0 secs
Computing kpt #: 239
total cpu time spent up to now is 31.1 secs
Computing kpt #: 240
total cpu time spent up to now is 31.2 secs
Computing kpt #: 241
total cpu time spent up to now is 31.3 secs
Computing kpt #: 242
total cpu time spent up to now is 31.5 secs
Computing kpt #: 243
total cpu time spent up to now is 31.6 secs
Computing kpt #: 244
total cpu time spent up to now is 31.7 secs
Computing kpt #: 245
total cpu time spent up to now is 31.8 secs
Computing kpt #: 246
total cpu time spent up to now is 31.9 secs
Computing kpt #: 247
total cpu time spent up to now is 32.0 secs
Computing kpt #: 248
total cpu time spent up to now is 32.2 secs
Computing kpt #: 249
total cpu time spent up to now is 32.3 secs
Computing kpt #: 250
total cpu time spent up to now is 32.5 secs
Computing kpt #: 251
total cpu time spent up to now is 32.6 secs
Computing kpt #: 252
total cpu time spent up to now is 32.7 secs
Computing kpt #: 253
total cpu time spent up to now is 32.8 secs
Computing kpt #: 254
total cpu time spent up to now is 33.0 secs
Computing kpt #: 255
total cpu time spent up to now is 33.1 secs
Computing kpt #: 256
total cpu time spent up to now is 33.2 secs
Computing kpt #: 257
total cpu time spent up to now is 33.3 secs
Computing kpt #: 258
total cpu time spent up to now is 33.4 secs
Computing kpt #: 259
total cpu time spent up to now is 33.5 secs
Computing kpt #: 260
total cpu time spent up to now is 33.6 secs
Computing kpt #: 261
total cpu time spent up to now is 33.7 secs
Computing kpt #: 262
total cpu time spent up to now is 33.9 secs
Computing kpt #: 263
total cpu time spent up to now is 34.0 secs
Computing kpt #: 264
total cpu time spent up to now is 34.1 secs
Computing kpt #: 265
total cpu time spent up to now is 34.2 secs
Computing kpt #: 266
total cpu time spent up to now is 34.3 secs
Computing kpt #: 267
total cpu time spent up to now is 34.4 secs
Computing kpt #: 268
total cpu time spent up to now is 34.5 secs
Computing kpt #: 269
total cpu time spent up to now is 34.6 secs
Computing kpt #: 270
total cpu time spent up to now is 34.8 secs
Computing kpt #: 271
total cpu time spent up to now is 34.9 secs
Computing kpt #: 272
total cpu time spent up to now is 35.2 secs
Computing kpt #: 273
total cpu time spent up to now is 35.3 secs
Computing kpt #: 274
total cpu time spent up to now is 35.4 secs
Computing kpt #: 275
total cpu time spent up to now is 35.6 secs
Computing kpt #: 276
total cpu time spent up to now is 35.7 secs
Computing kpt #: 277
total cpu time spent up to now is 35.8 secs
Computing kpt #: 278
total cpu time spent up to now is 36.0 secs
Computing kpt #: 279
total cpu time spent up to now is 36.1 secs
Computing kpt #: 280
total cpu time spent up to now is 36.2 secs
Computing kpt #: 281
total cpu time spent up to now is 36.4 secs
Computing kpt #: 282
total cpu time spent up to now is 36.5 secs
Computing kpt #: 283
total cpu time spent up to now is 36.6 secs
Computing kpt #: 284
total cpu time spent up to now is 36.7 secs
Computing kpt #: 285
total cpu time spent up to now is 36.8 secs
Computing kpt #: 286
total cpu time spent up to now is 36.9 secs
Computing kpt #: 287
total cpu time spent up to now is 37.0 secs
Computing kpt #: 288
total cpu time spent up to now is 37.1 secs
Computing kpt #: 289
total cpu time spent up to now is 37.2 secs
Computing kpt #: 290
total cpu time spent up to now is 37.3 secs
Computing kpt #: 291
total cpu time spent up to now is 37.4 secs
Computing kpt #: 292
total cpu time spent up to now is 37.5 secs
Computing kpt #: 293
total cpu time spent up to now is 37.6 secs
Computing kpt #: 294
total cpu time spent up to now is 37.7 secs
Computing kpt #: 295
total cpu time spent up to now is 37.8 secs
Computing kpt #: 296
total cpu time spent up to now is 37.9 secs
Computing kpt #: 297
total cpu time spent up to now is 38.0 secs
Computing kpt #: 298
total cpu time spent up to now is 38.1 secs
Computing kpt #: 299
total cpu time spent up to now is 38.2 secs
Computing kpt #: 300
total cpu time spent up to now is 38.3 secs
Computing kpt #: 301
total cpu time spent up to now is 38.5 secs
Computing kpt #: 302
total cpu time spent up to now is 38.6 secs
Computing kpt #: 303
total cpu time spent up to now is 38.7 secs
Computing kpt #: 304
total cpu time spent up to now is 38.9 secs
Computing kpt #: 305
total cpu time spent up to now is 39.0 secs
Computing kpt #: 306
total cpu time spent up to now is 39.2 secs
Computing kpt #: 307
total cpu time spent up to now is 39.3 secs
Computing kpt #: 308
total cpu time spent up to now is 39.5 secs
Computing kpt #: 309
total cpu time spent up to now is 39.6 secs
Computing kpt #: 310
total cpu time spent up to now is 39.7 secs
Computing kpt #: 311
total cpu time spent up to now is 39.8 secs
Computing kpt #: 312
total cpu time spent up to now is 39.9 secs
Computing kpt #: 313
total cpu time spent up to now is 40.1 secs
Computing kpt #: 314
total cpu time spent up to now is 40.2 secs
Computing kpt #: 315
total cpu time spent up to now is 40.4 secs
Computing kpt #: 316
total cpu time spent up to now is 40.6 secs
Computing kpt #: 317
total cpu time spent up to now is 40.7 secs
Computing kpt #: 318
total cpu time spent up to now is 40.9 secs
Computing kpt #: 319
total cpu time spent up to now is 41.0 secs
Computing kpt #: 320
total cpu time spent up to now is 41.2 secs
Computing kpt #: 321
total cpu time spent up to now is 41.3 secs
Computing kpt #: 322
total cpu time spent up to now is 41.4 secs
Computing kpt #: 323
total cpu time spent up to now is 41.6 secs
Computing kpt #: 324
total cpu time spent up to now is 41.7 secs
Computing kpt #: 325
total cpu time spent up to now is 41.9 secs
Computing kpt #: 326
total cpu time spent up to now is 42.0 secs
Computing kpt #: 327
total cpu time spent up to now is 42.1 secs
Computing kpt #: 328
total cpu time spent up to now is 42.3 secs
Computing kpt #: 329
total cpu time spent up to now is 42.4 secs
Computing kpt #: 330
total cpu time spent up to now is 42.6 secs
Computing kpt #: 331
total cpu time spent up to now is 42.7 secs
Computing kpt #: 332
total cpu time spent up to now is 42.9 secs
Computing kpt #: 333
total cpu time spent up to now is 43.0 secs
Computing kpt #: 334
total cpu time spent up to now is 43.2 secs
Computing kpt #: 335
total cpu time spent up to now is 43.3 secs
Computing kpt #: 336
total cpu time spent up to now is 43.5 secs
Computing kpt #: 337
total cpu time spent up to now is 43.6 secs
Computing kpt #: 338
total cpu time spent up to now is 43.7 secs
Computing kpt #: 339
total cpu time spent up to now is 43.9 secs
Computing kpt #: 340
total cpu time spent up to now is 44.0 secs
Computing kpt #: 341
total cpu time spent up to now is 44.1 secs
Computing kpt #: 342
total cpu time spent up to now is 44.2 secs
Computing kpt #: 343
total cpu time spent up to now is 44.4 secs
Computing kpt #: 344
total cpu time spent up to now is 44.5 secs
Computing kpt #: 345
total cpu time spent up to now is 44.6 secs
Computing kpt #: 346
total cpu time spent up to now is 44.8 secs
Computing kpt #: 347
total cpu time spent up to now is 44.9 secs
Computing kpt #: 348
total cpu time spent up to now is 45.0 secs
Computing kpt #: 349
total cpu time spent up to now is 45.2 secs
Computing kpt #: 350
total cpu time spent up to now is 45.3 secs
Computing kpt #: 351
total cpu time spent up to now is 45.4 secs
Computing kpt #: 352
total cpu time spent up to now is 45.6 secs
Computing kpt #: 353
total cpu time spent up to now is 45.7 secs
Computing kpt #: 354
total cpu time spent up to now is 45.8 secs
Computing kpt #: 355
total cpu time spent up to now is 46.0 secs
Computing kpt #: 356
total cpu time spent up to now is 46.1 secs
Computing kpt #: 357
total cpu time spent up to now is 46.2 secs
Computing kpt #: 358
total cpu time spent up to now is 46.4 secs
Computing kpt #: 359
total cpu time spent up to now is 46.5 secs
Computing kpt #: 360
total cpu time spent up to now is 46.6 secs
Computing kpt #: 361
total cpu time spent up to now is 46.8 secs
Computing kpt #: 362
total cpu time spent up to now is 46.9 secs
Computing kpt #: 363
total cpu time spent up to now is 47.1 secs
Computing kpt #: 364
total cpu time spent up to now is 47.2 secs
ethr = 6.25E-08, avg # of iterations = 18.5
total cpu time spent up to now is 47.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev):
-6.8178 -6.8178 -5.0851 -5.0851 1.7491 1.7491 3.9226 3.9226
4.0581 4.0581 7.1819 7.1819 7.6859 7.6859 7.7403 7.7403
8.2378 8.2378 8.2544 8.2544 8.9994 8.9994 12.1962 12.1962
k = 0.0100 0.0058-0.0000 ( 2719 PWs) bands (ev):
-6.8166 -6.8166 -5.0853 -5.0853 1.7507 1.7507 3.9221 3.9221
4.0576 4.0576 7.1738 7.1738 7.6676 7.6676 7.7355 7.7355
8.2511 8.2511 8.2634 8.2634 9.0015 9.0015 12.1854 12.1854
k = 0.0200 0.0115-0.0000 ( 2719 PWs) bands (ev):
-6.8132 -6.8132 -5.0857 -5.0857 1.7555 1.7555 3.9206 3.9206
4.0561 4.0561 7.1493 7.1493 7.6176 7.6176 7.7231 7.7231
8.2826 8.2826 8.2921 8.2921 9.0079 9.0079 12.1507 12.1507
k = 0.0300 0.0173-0.0000 ( 2721 PWs) bands (ev):
-6.8075 -6.8075 -5.0863 -5.0863 1.7635 1.7635 3.9175 3.9175
4.0542 4.0542 7.1082 7.1082 7.5460 7.5460 7.7068 7.7068
8.3164 8.3164 8.3427 8.3427 9.0188 9.0188 12.0961 12.0961
k = 0.0400 0.0231-0.0000 ( 2713 PWs) bands (ev):
-6.7995 -6.7995 -5.0873 -5.0873 1.7747 1.7747 3.9123 3.9123
4.0526 4.0526 7.0502 7.0502 7.4622 7.4622 7.6899 7.6899
8.3512 8.3512 8.4039 8.4039 9.0346 9.0346 12.0334 12.0334
k = 0.0500 0.0289-0.0000 ( 2709 PWs) bands (ev):
-6.7893 -6.7893 -5.0885 -5.0885 1.7890 1.7890 3.9044 3.9044
4.0521 4.0521 6.9756 6.9756 7.3727 7.3727 7.6739 7.6739
8.3834 8.3834 8.4711 8.4711 9.0553 9.0553 11.9706 11.9706
k = 0.0600 0.0346-0.0000 ( 2705 PWs) bands (ev):
-6.7769 -6.7769 -5.0900 -5.0900 1.8065 1.8065 3.8932 3.8932
4.0534 4.0534 6.8850 6.8850 7.2820 7.2820 7.6591 7.6591
8.4099 8.4099 8.5420 8.5420 9.0809 9.0809 11.9116 11.9116
k = 0.0700 0.0404-0.0000 ( 2709 PWs) bands (ev):
-6.7623 -6.7623 -5.0917 -5.0917 1.8271 1.8271 3.8786 3.8786
4.0570 4.0570 6.7800 6.7800 7.1927 7.1927 7.6448 7.6448
8.4296 8.4296 8.6152 8.6152 9.1110 9.1110 11.8584 11.8584
k = 0.0800 0.0462-0.0000 ( 2709 PWs) bands (ev):
-6.7455 -6.7455 -5.0937 -5.0937 1.8507 1.8507 3.8607 3.8607
4.0629 4.0629 6.6625 6.6625 7.1059 7.1059 7.6300 7.6300
8.4421 8.4421 8.6894 8.6894 9.1450 9.1450 11.8124 11.8124
k = 0.0900 0.0520-0.0000 ( 2709 PWs) bands (ev):
-6.7265 -6.7265 -5.0959 -5.0959 1.8774 1.8774 3.8399 3.8399
4.0711 4.0711 6.5349 6.5349 7.0221 7.0221 7.6135 7.6135
8.4480 8.4480 8.7639 8.7639 9.1823 9.1823 11.7745 11.7745
k = 0.1000 0.0577-0.0000 ( 2705 PWs) bands (ev):
-6.7055 -6.7055 -5.0983 -5.0983 1.9071 1.9071 3.8167 3.8167
4.0813 4.0813 6.3993 6.3993 6.9409 6.9409 7.5943 7.5943
8.4480 8.4480 8.8378 8.8378 9.2220 9.2220 11.7453 11.7453
k = 0.1100 0.0635-0.0000 ( 2697 PWs) bands (ev):
-6.6825 -6.6825 -5.1010 -5.1010 1.9396 1.9396 3.7916 3.7916
4.0932 4.0932 6.2577 6.2577 6.8623 6.8623 7.5713 7.5713
8.4430 8.4430 8.9107 8.9107 9.2635 9.2635 11.7254 11.7254
k = 0.1200 0.0693-0.0000 ( 2701 PWs) bands (ev):
-6.6574 -6.6574 -5.1039 -5.1039 1.9750 1.9750 3.7650 3.7650
4.1067 4.1067 6.1116 6.1116 6.7860 6.7860 7.5438 7.5438
8.4338 8.4338 8.9820 8.9820 9.3064 9.3064 11.7150 11.7150
k = 0.1300 0.0751-0.0000 ( 2697 PWs) bands (ev):
-6.6305 -6.6305 -5.1070 -5.1070 2.0132 2.0132 3.7375 3.7375
4.1213 4.1213 5.9624 5.9624 6.7119 6.7119 7.5110 7.5110
8.4211 8.4211 9.0512 9.0512 9.3503 9.3503 11.7142 11.7142
k = 0.1400 0.0808-0.0000 ( 2697 PWs) bands (ev):
-6.6016 -6.6016 -5.1103 -5.1103 2.0541 2.0541 3.7095 3.7095
4.1370 4.1370 5.8112 5.8112 6.6401 6.6401 7.4725 7.4725
8.4056 8.4056 9.1181 9.1181 9.3951 9.3951 11.7232 11.7232
k = 0.1500 0.0866-0.0000 ( 2699 PWs) bands (ev):
-6.5710 -6.5710 -5.1138 -5.1138 2.0976 2.0976 3.6812 3.6812
4.1534 4.1534 5.6587 5.6587 6.5705 6.5705 7.4280 7.4280
8.3878 8.3878 9.1824 9.1824 9.4404 9.4404 11.7417 11.7417
k = 0.1600 0.0924-0.0000 ( 2699 PWs) bands (ev):
-6.5387 -6.5387 -5.1175 -5.1175 2.1435 2.1435 3.6531 3.6531
4.1705 4.1705 5.5058 5.5058 6.5033 6.5033 7.3773 7.3773
8.3681 8.3681 9.2438 9.2438 9.4864 9.4864 11.7693 11.7693
k = 0.1700 0.0981-0.0000 ( 2699 PWs) bands (ev):
-6.5047 -6.5047 -5.1213 -5.1213 2.1918 2.1918 3.6253 3.6253
4.1879 4.1879 5.3531 5.3531 6.4385 6.4385 7.3205 7.3205
8.3471 8.3471 9.3022 9.3022 9.5329 9.5329 11.8057 11.8057
k = 0.1800 0.1039-0.0000 ( 2699 PWs) bands (ev):
-6.4691 -6.4691 -5.1253 -5.1253 2.2422 2.2422 3.5981 3.5981
4.2056 4.2056 5.2014 5.2014 6.3762 6.3762 7.2578 7.2578
8.3249 8.3249 9.3574 9.3574 9.5800 9.5800 11.8500 11.8500
k = 0.1900 0.1097-0.0000 ( 2707 PWs) bands (ev):
-6.4322 -6.4322 -5.1293 -5.1293 2.2946 2.2946 3.5717 3.5717
4.2232 4.2232 5.0512 5.0512 6.3166 6.3166 7.1895 7.1895
8.3020 8.3020 9.4096 9.4096 9.6275 9.6275 11.9016 11.9016
k = 0.2000 0.1155-0.0000 ( 2707 PWs) bands (ev):
-6.3938 -6.3938 -5.1335 -5.1335 2.3488 2.3488 3.5461 3.5461
4.2406 4.2406 4.9032 4.9032 6.2597 6.2597 7.1160 7.1160
8.2784 8.2784 9.4585 9.4585 9.6755 9.6755 11.9596 11.9596
k = 0.2100 0.1212-0.0000 ( 2705 PWs) bands (ev):
-6.3543 -6.3543 -5.1377 -5.1377 2.4046 2.4046 3.5214 3.5214
4.2576 4.2576 4.7580 4.7580 6.2057 6.2057 7.0378 7.0378
8.2545 8.2545 9.5044 9.5044 9.7240 9.7240 12.0230 12.0230
k = 0.2200 0.1270-0.0000 ( 2705 PWs) bands (ev):
-6.3136 -6.3136 -5.1420 -5.1420 2.4615 2.4615 3.4974 3.4974
4.2739 4.2739 4.6167 4.6167 6.1545 6.1545 6.9554 6.9554
8.2304 8.2304 9.5472 9.5472 9.7729 9.7729 12.0906 12.0906
k = 0.2300 0.1328-0.0000 ( 2713 PWs) bands (ev):
-6.2720 -6.2720 -5.1463 -5.1463 2.5193 2.5193 3.4741 3.4741
4.2890 4.2890 4.4802 4.4802 6.1064 6.1064 6.8694 6.8694
8.2063 8.2063 9.5872 9.5872 9.8223 9.8223 12.1613 12.1613
k = 0.2400 0.1386-0.0000 ( 2703 PWs) bands (ev):
-6.2295 -6.2295 -5.1506 -5.1506 2.5773 2.5773 3.4509 3.4509
4.3000 4.3000 4.3529 4.3529 6.0613 6.0613 6.7802 6.7802
8.1823 8.1823 9.6244 9.6244 9.8721 9.8721 12.2339 12.2339
k = 0.2500 0.1443-0.0000 ( 2699 PWs) bands (ev):
-6.1863 -6.1863 -5.1549 -5.1549 2.6349 2.6349 3.4272 3.4272
4.2216 4.2216 4.3211 4.3211 6.0192 6.0192 6.6887 6.6887
8.1584 8.1584 9.6591 9.6591 9.9221 9.9221 12.3069 12.3069
k = 0.2600 0.1501-0.0000 ( 2699 PWs) bands (ev):
-6.1426 -6.1426 -5.1591 -5.1591 2.6911 2.6911 3.4022 3.4022
4.1087 4.1087 4.3320 4.3320 5.9800 5.9800 6.5952 6.5952
8.1350 8.1350 9.6915 9.6915 9.9724 9.9724 12.3789 12.3789
k = 0.2700 0.1559-0.0000 ( 2695 PWs) bands (ev):
-6.0985 -6.0985 -5.1632 -5.1632 2.7443 2.7443 3.3749 3.3749
4.0069 4.0069 4.3426 4.3426 5.9437 5.9437 6.5006 6.5006
8.1119 8.1119 9.7218 9.7218 10.0226 10.0226 12.4485 12.4485
k = 0.2800 0.1617-0.0000 ( 2691 PWs) bands (ev):
-6.0543 -6.0543 -5.1671 -5.1671 2.7920 2.7920 3.3449 3.3449
3.9200 3.9200 4.3518 4.3518 5.9099 5.9099 6.4054 6.4054
8.0893 8.0893 9.7502 9.7502 10.0727 10.0727 12.5140 12.5140
k = 0.2900 0.1674-0.0000 ( 2693 PWs) bands (ev):
-6.0100 -6.0100 -5.1709 -5.1709 2.8302 2.8302 3.3137 3.3137
3.8508 3.8508 4.3596 4.3596 5.8782 5.8782 6.3108 6.3108
8.0673 8.0673 9.7771 9.7771 10.1223 10.1223 12.5742 12.5742
k = 0.3000 0.1732-0.0000 ( 2689 PWs) bands (ev):
-5.9659 -5.9659 -5.1744 -5.1744 2.8523 2.8523 3.2865 3.2865
3.8007 3.8007 4.3657 4.3657 5.8477 5.8477 6.2177 6.2177
8.0460 8.0460 9.8026 9.8026 10.1712 10.1712 12.6279 12.6279
k = 0.3100 0.1790-0.0000 ( 2689 PWs) bands (ev):
-5.9223 -5.9223 -5.1776 -5.1776 2.8504 2.8504 3.2718 3.2718
3.7692 3.7692 4.3703 4.3703 5.8167 5.8167 6.1281 6.1281
8.0253 8.0253 9.8269 9.8269 10.2190 10.2190 12.6738 12.6738
k = 0.3200 0.1848-0.0000 ( 2684 PWs) bands (ev):
-5.8793 -5.8793 -5.1805 -5.1805 2.8208 2.8208 3.2754 3.2754
3.7540 3.7540 4.3734 4.3734 5.7826 5.7826 6.0451 6.0451
8.0054 8.0054 9.8502 9.8502 10.2654 10.2654 12.7109 12.7109
k = 0.3300 0.1905-0.0000 ( 2680 PWs) bands (ev):
-5.8372 -5.8372 -5.1830 -5.1830 2.7677 2.7677 3.2957 3.2957
3.7524 3.7524 4.3750 4.3750 5.7408 5.7408 5.9733 5.9733
7.9863 7.9863 9.8726 9.8726 10.3099 10.3099 12.7384 12.7384
k = 0.3400 0.1963-0.0000 ( 2674 PWs) bands (ev):
-5.7963 -5.7963 -5.1851 -5.1851 2.6997 2.6997 3.3264 3.3264
3.7620 3.7620 4.3753 4.3753 5.6864 5.6864 5.9178 5.9178
7.9680 7.9680 9.8942 9.8942 10.3522 10.3522 12.7562 12.7562
k = 0.3500 0.2021-0.0000 ( 2674 PWs) bands (ev):
-5.7567 -5.7567 -5.1866 -5.1866 2.6239 2.6239 3.3625 3.3625
3.7806 3.7806 4.3745 4.3745 5.6186 5.6186 5.8795 5.8795
7.9506 7.9506 9.9152 9.9152 10.3917 10.3917 12.7652 12.7652
k = 0.3600 0.2078-0.0000 ( 2670 PWs) bands (ev):
-5.7188 -5.7188 -5.1876 -5.1876 2.5451 2.5451 3.4008 3.4008
3.8062 3.8062 4.3726 4.3726 5.5416 5.5416 5.8543 5.8543
7.9341 7.9341 9.9354 9.9354 10.4281 10.4281 12.7668 12.7668
k = 0.3700 0.2136-0.0000 ( 2670 PWs) bands (ev):
-5.6829 -5.6829 -5.1879 -5.1879 2.4663 2.4663 3.4398 3.4398
3.8370 3.8370 4.3699 4.3699 5.4602 5.4602 5.8377 5.8377
7.9186 7.9186 9.9550 9.9550 10.4608 10.4608 12.7632 12.7632
k = 0.3800 0.2194-0.0000 ( 2666 PWs) bands (ev):
-5.6491 -5.6491 -5.1875 -5.1875 2.3894 2.3894 3.4790 3.4790
3.8712 3.8712 4.3666 4.3666 5.3776 5.3776 5.8265 5.8265
7.9041 7.9041 9.9738 9.9738 10.4896 10.4896 12.7566 12.7566
k = 0.3900 0.2252-0.0000 ( 2672 PWs) bands (ev):
-5.6178 -5.6178 -5.1864 -5.1864 2.3157 2.3157 3.5182 3.5182
3.9070 3.9070 4.3629 4.3629 5.2957 5.2957 5.8190 5.8190
7.8906 7.8906 9.9918 9.9918 10.5141 10.5141 12.7493 12.7493
k = 0.4000 0.2309-0.0000 ( 2672 PWs) bands (ev):
-5.5892 -5.5892 -5.1845 -5.1845 2.2463 2.2463 3.5576 3.5576
3.9428 3.9428 4.3590 4.3590 5.2161 5.2161 5.8140 5.8140
7.8781 7.8781 10.0089 10.0089 10.5343 10.5343 12.7430 12.7430
k = 0.4100 0.2367-0.0000 ( 2684 PWs) bands (ev):
-5.5634 -5.5634 -5.1819 -5.1819 2.1819 2.1819 3.5973 3.5973
3.9769 3.9769 4.3552 4.3552 5.1397 5.1397 5.8108 5.8108
7.8668 7.8668 10.0249 10.0249 10.5501 10.5501 12.7393 12.7393
k = 0.4200 0.2425-0.0000 ( 2688 PWs) bands (ev):
-5.5406 -5.5406 -5.1787 -5.1787 2.1230 2.1230 3.6374 3.6374
4.0078 4.0078 4.3516 4.3516 5.0676 5.0676 5.8089 5.8089
7.8565 7.8565 10.0398 10.0398 10.5618 10.5618 12.7391 12.7391
k = 0.4300 0.2483-0.0000 ( 2688 PWs) bands (ev):
-5.5209 -5.5209 -5.1750 -5.1750 2.0700 2.0700 3.6778 3.6778
4.0342 4.0342 4.3485 4.3485 5.0007 5.0007 5.8079 5.8079
7.8474 7.8474 10.0534 10.0534 10.5698 10.5698 12.7428 12.7428
k = 0.4400 0.2540-0.0000 ( 2696 PWs) bands (ev):
-5.5041 -5.5041 -5.1710 -5.1710 2.0234 2.0234 3.7182 3.7182
4.0548 4.0548 4.3460 4.3460 4.9401 4.9401 5.8075 5.8075
7.8394 7.8394 10.0656 10.0656 10.5746 10.5746 12.7504 12.7504
k = 0.4500 0.2598-0.0000 ( 2688 PWs) bands (ev):
-5.4903 -5.4903 -5.1670 -5.1670 1.9835 1.9835 3.7581 3.7581
4.0688 4.0688 4.3441 4.3441 4.8868 4.8868 5.8076 5.8076
7.8326 7.8326 10.0761 10.0761 10.5771 10.5771 12.7609 12.7609
k = 0.4600 0.2656-0.0000 ( 2690 PWs) bands (ev):
-5.4792 -5.4792 -5.1632 -5.1632 1.9505 1.9505 3.7966 3.7966
4.0758 4.0758 4.3429 4.3429 4.8420 4.8420 5.8079 5.8079
7.8270 7.8270 10.0850 10.0850 10.5777 10.5777 12.7733 12.7733
k = 0.4700 0.2714-0.0000 ( 2690 PWs) bands (ev):
-5.4709 -5.4709 -5.1599 -5.1599 1.9246 1.9246 3.8323 3.8323
4.0763 4.0763 4.3422 4.3422 4.8065 4.8065 5.8083 5.8083
7.8226 7.8226 10.0920 10.0920 10.5774 10.5774 12.7858 12.7858
k = 0.4800 0.2771-0.0000 ( 2688 PWs) bands (ev):
-5.4650 -5.4650 -5.1573 -5.1573 1.9060 1.9060 3.8628 3.8628
4.0719 4.0719 4.3417 4.3417 4.7808 4.7808 5.8086 5.8086
7.8195 7.8195 10.0970 10.0970 10.5767 10.5767 12.7966 12.7966
k = 0.4900 0.2829-0.0000 ( 2686 PWs) bands (ev):
-5.4616 -5.4616 -5.1557 -5.1557 1.8947 1.8947 3.8844 3.8844
4.0660 4.0660 4.3415 4.3415 4.7654 4.7654 5.8088 5.8088
7.8176 7.8176 10.1001 10.1001 10.5760 10.5760 12.8040 12.8040
k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev):
-5.4605 -5.4605 -5.1551 -5.1551 1.8910 1.8910 3.8924 3.8924
4.0633 4.0633 4.3414 4.3414 4.7603 4.7603 5.8089 5.8089
7.8169 7.8169 10.1011 10.1011 10.5758 10.5758 12.8067 12.8067
k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev):
-5.4605 -5.4605 -5.1551 -5.1551 1.8910 1.8910 3.8924 3.8924
4.0633 4.0633 4.3414 4.3414 4.7603 4.7603 5.8089 5.8089
7.8169 7.8169 10.1011 10.1011 10.5758 10.5758 12.8067 12.8067
k = 0.4943 0.2986-0.0000 ( 2686 PWs) bands (ev):
-5.4599 -5.4599 -5.1552 -5.1552 1.8925 1.8925 3.8854 3.8854
4.0651 4.0651 4.3440 4.3440 4.7638 4.7638 5.7982 5.7982
7.8263 7.8263 10.1008 10.1008 10.5742 10.5742 12.8063 12.8063
k = 0.4885 0.3086-0.0000 ( 2682 PWs) bands (ev):
-5.4581 -5.4581 -5.1554 -5.1554 1.8970 1.8970 3.8658 3.8658
4.0701 4.0701 4.3513 4.3513 4.7743 4.7743 5.7669 5.7669
7.8538 7.8538 10.0999 10.0999 10.5697 10.5697 12.8053 12.8053
k = 0.4828 0.3185-0.0000 ( 2694 PWs) bands (ev):
-5.4551 -5.4551 -5.1558 -5.1558 1.9046 1.9046 3.8362 3.8362
4.0773 4.0773 4.3617 4.3617 4.7913 4.7913 5.7170 5.7170
7.8975 7.8975 10.0985 10.0985 10.5623 10.5623 12.8034 12.8034
k = 0.4770 0.3285-0.0000 ( 2694 PWs) bands (ev):
-5.4510 -5.4510 -5.1563 -5.1563 1.9151 1.9151 3.7994 3.7994
4.0861 4.0861 4.3736 4.3736 4.8140 4.8140 5.6513 5.6513
7.9546 7.9546 10.0967 10.0967 10.5520 10.5520 12.8007 12.8007
k = 0.4713 0.3384-0.0000 ( 2698 PWs) bands (ev):
-5.4458 -5.4458 -5.1569 -5.1569 1.9286 1.9286 3.7578 3.7578
4.0963 4.0963 4.3857 4.3857 4.8411 4.8411 5.5729 5.5729
8.0223 8.0223 10.0947 10.0947 10.5391 10.5391 12.7970 12.7970
k = 0.4655 0.3484-0.0000 ( 2706 PWs) bands (ev):
-5.4395 -5.4395 -5.1577 -5.1577 1.9450 1.9450 3.7130 3.7130
4.1076 4.1076 4.3974 4.3974 4.8709 4.8709 5.4854 5.4854
8.0978 8.0978 10.0926 10.0926 10.5237 10.5237 12.7919 12.7919
k = 0.4598 0.3584-0.0000 ( 2704 PWs) bands (ev):
-5.4322 -5.4322 -5.1586 -5.1586 1.9643 1.9643 3.6663 3.6663
4.1199 4.1199 4.4081 4.4081 4.9011 4.9011 5.3926 5.3926
8.1783 8.1783 10.0907 10.0907 10.5062 10.5062 12.7810 12.7810
k = 0.4540 0.3683-0.0000 ( 2696 PWs) bands (ev):
-5.4239 -5.4239 -5.1597 -5.1597 1.9865 1.9865 3.6188 3.6188
4.1332 4.1332 4.4180 4.4180 4.9274 4.9274 5.2999 5.2999
8.2618 8.2618 10.0893 10.0893 10.4870 10.4870 12.6966 12.6966
k = 0.4483 0.3783-0.0000 ( 2698 PWs) bands (ev):
-5.4147 -5.4147 -5.1608 -5.1608 2.0115 2.0115 3.5711 3.5711
4.1470 4.1470 4.4270 4.4270 4.9404 4.9404 5.2176 5.2176
8.3463 8.3463 10.0886 10.0886 10.4663 10.4663 12.6080 12.6080
k = 0.4425 0.3882-0.0000 ( 2698 PWs) bands (ev):
-5.4046 -5.4046 -5.1622 -5.1622 2.0393 2.0393 3.5238 3.5238
4.1607 4.1607 4.4352 4.4352 4.9211 4.9211 5.1658 5.1658
8.4302 8.4302 10.0889 10.0889 10.4447 10.4447 12.5229 12.5229
k = 0.4368 0.3982-0.0000 ( 2696 PWs) bands (ev):
-5.3938 -5.3938 -5.1636 -5.1636 2.0698 2.0698 3.4775 3.4775
4.1735 4.1735 4.4428 4.4428 4.8588 4.8588 5.1564 5.1564
8.5121 8.5121 10.0905 10.0905 10.4228 10.4228 12.4417 12.4417
k = 0.4310 0.4081-0.0000 ( 2696 PWs) bands (ev):
-5.3823 -5.3823 -5.1651 -5.1651 2.1029 2.1029 3.4324 3.4324
4.1836 4.1836 4.4498 4.4498 4.7728 4.7728 5.1722 5.1722
8.5906 8.5906 10.0935 10.0935 10.4012 10.4012 12.3648 12.3648
k = 0.4253 0.4181-0.0000 ( 2696 PWs) bands (ev):
-5.3702 -5.3702 -5.1668 -5.1668 2.1386 2.1386 3.3889 3.3889
4.1883 4.1883 4.4559 4.4559 4.6825 4.6825 5.1970 5.1970
8.6649 8.6649 10.0981 10.0981 10.3805 10.3805 12.2923 12.2923
k = 0.4195 0.4280-0.0000 ( 2696 PWs) bands (ev):
-5.3577 -5.3577 -5.1686 -5.1686 2.1768 2.1768 3.3473 3.3473
4.1819 4.1819 4.4605 4.4605 4.6011 4.6011 5.2241 5.2241
8.7337 8.7337 10.1046 10.1046 10.3614 10.3614 12.2245 12.2245
k = 0.4138 0.4380-0.0000 ( 2688 PWs) bands (ev):
-5.3448 -5.3448 -5.1704 -5.1704 2.2175 2.2175 3.3077 3.3077
4.1566 4.1566 4.4614 4.4614 4.5416 4.5416 5.2506 5.2506
8.7964 8.7964 10.1129 10.1129 10.3447 10.3447 12.1617 12.1617
k = 0.4080 0.4479-0.0000 ( 2684 PWs) bands (ev):
-5.3317 -5.3317 -5.1724 -5.1724 2.2604 2.2604 3.2704 3.2704
4.1056 4.1056 4.4568 4.4568 4.5138 4.5138 5.2753 5.2753
8.8522 8.8522 10.1230 10.1230 10.3311 10.3311 12.1040 12.1040
k = 0.4023 0.4579-0.0000 ( 2686 PWs) bands (ev):
-5.3185 -5.3185 -5.1744 -5.1744 2.3056 2.3056 3.2354 3.2354
4.0318 4.0318 4.4537 4.4537 4.5087 4.5087 5.2973 5.2973
8.9006 8.9006 10.1348 10.1348 10.3212 10.3212 12.0518 12.0518
k = 0.3966 0.4679-0.0000 ( 2690 PWs) bands (ev):
-5.3053 -5.3053 -5.1765 -5.1765 2.3529 2.3529 3.2030 3.2030
3.9436 3.9436 4.4585 4.4585 4.5120 4.5120 5.3165 5.3165
8.9413 8.9413 10.1482 10.1482 10.3153 10.3153 12.0055 12.0055
k = 0.3908 0.4778-0.0000 ( 2690 PWs) bands (ev):
-5.2924 -5.2924 -5.1786 -5.1786 2.4023 2.4023 3.1731 3.1731
3.8486 3.8486 4.4695 4.4695 4.5180 4.5180 5.3326 5.3326
8.9742 8.9742 10.1629 10.1629 10.3136 10.3136 11.9653 11.9653
k = 0.3851 0.4878-0.0000 ( 2698 PWs) bands (ev):
-5.2797 -5.2797 -5.1807 -5.1807 2.4535 2.4535 3.1459 3.1459
3.7513 3.7513 4.4836 4.4836 4.5254 4.5254 5.3455 5.3455
8.9997 8.9997 10.1785 10.1785 10.3160 10.3160 11.9316 11.9316
k = 0.3793 0.4977-0.0000 ( 2700 PWs) bands (ev):
-5.2676 -5.2676 -5.1828 -5.1828 2.5066 2.5066 3.1214 3.1214
3.6543 3.6543 4.4987 4.4987 4.5337 4.5337 5.3555 5.3555
9.0183 9.0183 10.1947 10.1947 10.3219 10.3219 11.9049 11.9049
k = 0.3736 0.5077-0.0000 ( 2700 PWs) bands (ev):
-5.2562 -5.2562 -5.1849 -5.1849 2.5612 2.5612 3.0995 3.0995
3.5592 3.5592 4.5134 4.5134 4.5429 4.5429 5.3627 5.3627
9.0309 9.0309 10.2110 10.2110 10.3306 10.3306 11.8856 11.8856
k = 0.3678 0.5176-0.0000 ( 2692 PWs) bands (ev):
-5.2457 -5.2457 -5.1869 -5.1869 2.6173 2.6173 3.0804 3.0804
3.4672 3.4672 4.5265 4.5265 4.5529 4.5529 5.3674 5.3674
9.0385 9.0385 10.2269 10.2269 10.3410 10.3410 11.8742 11.8742
k = 0.3621 0.5276-0.0000 ( 2688 PWs) bands (ev):
-5.2363 -5.2363 -5.1886 -5.1886 2.6747 2.6747 3.0638 3.0638
3.3791 3.3791 4.5375 4.5375 4.5633 4.5633 5.3700 5.3700
9.0422 9.0422 10.2419 10.2419 10.3521 10.3521 11.8710 11.8710
k = 0.3563 0.5375-0.0000 ( 2692 PWs) bands (ev):
-5.2283 -5.2283 -5.1901 -5.1901 2.7330 2.7330 3.0494 3.0494
3.2960 3.2960 4.5464 4.5464 4.5732 4.5732 5.3709 5.3709
9.0432 9.0432 10.2554 10.2554 10.3628 10.3628 11.8763 11.8763
k = 0.3506 0.5475-0.0000 ( 2698 PWs) bands (ev):
-5.2219 -5.2219 -5.1911 -5.1911 2.7919 2.7919 3.0364 3.0364
3.2194 3.2194 4.5537 4.5537 4.5816 4.5816 5.3706 5.3706
9.0426 9.0426 10.2667 10.2667 10.3722 10.3722 11.8905 11.8905
k = 0.3448 0.5574-0.0000 ( 2702 PWs) bands (ev):
-5.2175 -5.2175 -5.1915 -5.1915 2.8506 2.8506 3.0224 3.0224
3.1528 3.1528 4.5594 4.5594 4.5878 4.5878 5.3696 5.3696
9.0412 9.0412 10.2753 10.2753 10.3795 10.3795 11.9137 11.9137
k = 0.3391 0.5674-0.0000 ( 2702 PWs) bands (ev):
-5.2151 -5.2151 -5.1914 -5.1914 2.9074 2.9074 3.0001 3.0001
3.1050 3.1050 4.5633 4.5633 4.5914 4.5914 5.3686 5.3686
9.0400 9.0400 10.2807 10.2807 10.3840 10.3840 11.9455 11.9455
k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev):
-5.2144 -5.2144 -5.1913 -5.1913 2.9506 2.9506 2.9691 2.9691
3.0883 3.0883 4.5648 4.5648 4.5924 4.5924 5.3682 5.3682
9.0395 9.0395 10.2825 10.2825 10.3856 10.3856 11.9781 11.9781
k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev):
-5.2144 -5.2144 -5.1913 -5.1913 2.9506 2.9506 2.9691 2.9691
3.0883 3.0883 4.5648 4.5648 4.5924 4.5924 5.3682 5.3682
9.0395 9.0395 10.2825 10.2825 10.3856 10.3856 11.9781 11.9781
k = 0.3276 0.5674-0.0000 ( 2704 PWs) bands (ev):
-5.2150 -5.2150 -5.1916 -5.1916 2.9100 2.9100 2.9983 2.9983
3.1042 3.1042 4.5629 4.5629 4.5917 4.5917 5.3688 5.3688
9.0401 9.0401 10.2806 10.2806 10.3841 10.3841 11.9430 11.9430
k = 0.3218 0.5574-0.0000 ( 2692 PWs) bands (ev):
-5.2164 -5.2164 -5.1930 -5.1930 2.8613 2.8613 3.0179 3.0179
3.1465 3.1465 4.5561 4.5561 4.5901 4.5901 5.3712 5.3712
9.0420 9.0420 10.2750 10.2750 10.3795 10.3795 11.9035 11.9035
k = 0.3161 0.5475-0.0000 ( 2690 PWs) bands (ev):
-5.2186 -5.2186 -5.1955 -5.1955 2.8161 2.8161 3.0295 3.0295
3.2018 3.2018 4.5439 4.5439 4.5882 4.5882 5.3757 5.3757
9.0449 9.0449 10.2659 10.2659 10.3723 10.3723 11.8673 11.8673
k = 0.3103 0.5375-0.0000 ( 2690 PWs) bands (ev):
-5.2218 -5.2218 -5.1990 -5.1990 2.7760 2.7760 3.0396 3.0396
3.2620 3.2620 4.5262 4.5262 4.5860 4.5860 5.3829 5.3829
9.0487 9.0487 10.2539 10.2539 10.3628 10.3628 11.8345 11.8345
k = 0.3046 0.5276-0.0000 ( 2692 PWs) bands (ev):
-5.2266 -5.2266 -5.2031 -5.2031 2.7416 2.7416 3.0504 3.0504
3.3240 3.3240 4.5033 4.5033 4.5833 4.5833 5.3931 5.3931
9.0528 9.0528 10.2399 10.2399 10.3514 10.3514 11.8047 11.8047
k = 0.2989 0.5176-0.0000 ( 2692 PWs) bands (ev):
-5.2339 -5.2339 -5.2069 -5.2069 2.7134 2.7134 3.0623 3.0623
3.3865 3.3865 4.4757 4.4757 4.5801 4.5801 5.4065 5.4065
9.0562 9.0562 10.2249 10.2249 10.3385 10.3385 11.7776 11.7776
k = 0.2931 0.5077-0.0000 ( 2688 PWs) bands (ev):
-5.2442 -5.2442 -5.2098 -5.2098 2.6916 2.6916 3.0756 3.0756
3.4486 3.4486 4.4436 4.4436 4.5766 4.5766 5.4235 5.4235
9.0582 9.0582 10.2104 10.2104 10.3244 10.3244 11.7524 11.7524
k = 0.2874 0.4977-0.0000 ( 2684 PWs) bands (ev):
-5.2576 -5.2576 -5.2118 -5.2118 2.6764 2.6764 3.0901 3.0901
3.5098 3.5098 4.4075 4.4075 4.5731 4.5731 5.4440 5.4440
9.0575 9.0575 10.1973 10.1973 10.3098 10.3098 11.7287 11.7287
k = 0.2816 0.4878-0.0000 ( 2692 PWs) bands (ev):
-5.2740 -5.2740 -5.2132 -5.2132 2.6677 2.6677 3.1057 3.1057
3.5694 3.5694 4.3680 4.3680 4.5700 4.5700 5.4681 5.4681
9.0533 9.0533 10.1866 10.1866 10.2953 10.2953 11.7057 11.7057
k = 0.2759 0.4778-0.0000 ( 2692 PWs) bands (ev):
-5.2931 -5.2931 -5.2140 -5.2140 2.6657 2.6657 3.1221 3.1221
3.6268 3.6268 4.3259 4.3259 4.5679 4.5679 5.4958 5.4958
9.0446 9.0446 10.1783 10.1783 10.2822 10.2822 11.6830 11.6830
k = 0.2701 0.4679-0.0000 ( 2684 PWs) bands (ev):
-5.3148 -5.3148 -5.2144 -5.2144 2.6704 2.6704 3.1391 3.1391
3.6807 3.6807 4.2822 4.2822 4.5671 4.5671 5.5270 5.5270
9.0310 9.0310 10.1712 10.1712 10.2725 10.2725 11.6600 11.6600
k = 0.2644 0.4579-0.0000 ( 2684 PWs) bands (ev):
-5.3390 -5.3390 -5.2144 -5.2144 2.6817 2.6817 3.1565 3.1565
3.7296 3.7296 4.2388 4.2388 4.5683 4.5683 5.5616 5.5616
9.0121 9.0121 10.1626 10.1626 10.2690 10.2690 11.6365 11.6365
k = 0.2586 0.4479-0.0000 ( 2682 PWs) bands (ev):
-5.3656 -5.3656 -5.2141 -5.2141 2.6995 2.6995 3.1739 3.1739
3.7705 3.7705 4.1986 4.1986 4.5719 4.5719 5.5995 5.5995
8.9884 8.9884 10.1502 10.1502 10.2740 10.2740 11.6122 11.6122
k = 0.2529 0.4380-0.0000 ( 2680 PWs) bands (ev):
-5.3945 -5.3945 -5.2134 -5.2134 2.7238 2.7238 3.1912 3.1912
3.7990 3.7990 4.1662 4.1662 4.5786 4.5786 5.6406 5.6406
8.9602 8.9602 10.1332 10.1332 10.2875 10.2875 11.5871 11.5871
k = 0.2471 0.4280-0.0000 ( 2684 PWs) bands (ev):
-5.4256 -5.4256 -5.2125 -5.2125 2.7545 2.7545 3.2081 3.2081
3.8087 3.8087 4.1480 4.1480 4.5886 4.5886 5.6847 5.6847
8.9285 8.9285 10.1124 10.1124 10.3074 10.3074 11.5612 11.5612
k = 0.2414 0.4181-0.0000 ( 2688 PWs) bands (ev):
-5.4587 -5.4587 -5.2112 -5.2112 2.7913 2.7913 3.2243 3.2243
3.7958 3.7958 4.1482 4.1482 4.6025 4.6025 5.7318 5.7318
8.8941 8.8941 10.0889 10.0889 10.3314 10.3314 11.5350 11.5350
k = 0.2356 0.4081-0.0000 ( 2688 PWs) bands (ev):
-5.4938 -5.4938 -5.2097 -5.2097 2.8341 2.8341 3.2398 3.2398
3.7625 3.7625 4.1647 4.1647 4.6205 4.6205 5.7817 5.7817
8.8581 8.8581 10.0632 10.0632 10.3573 10.3573 11.5089 11.5089
k = 0.2299 0.3982-0.0000 ( 2684 PWs) bands (ev):
-5.5306 -5.5306 -5.2079 -5.2079 2.8826 2.8826 3.2543 3.2543
3.7150 3.7150 4.1913 4.1913 4.6430 4.6430 5.8343 5.8343
8.8213 8.8213 10.0359 10.0359 10.3830 10.3830 11.4837 11.4837
k = 0.2241 0.3882-0.0000 ( 2680 PWs) bands (ev):
-5.5691 -5.5691 -5.2057 -5.2057 2.9365 2.9365 3.2679 3.2679
3.6590 3.6590 4.2229 4.2229 4.6701 4.6701 5.8895 5.8895
8.7847 8.7847 10.0072 10.0072 10.4065 10.4065 11.4602 11.4602
k = 0.2184 0.3783-0.0000 ( 2684 PWs) bands (ev):
-5.6091 -5.6091 -5.2034 -5.2034 2.9952 2.9952 3.2804 3.2804
3.5983 3.5983 4.2562 4.2562 4.7019 4.7019 5.9470 5.9470
8.7491 8.7491 9.9772 9.9772 10.4261 10.4261 11.4395 11.4395
k = 0.2126 0.3683-0.0000 ( 2684 PWs) bands (ev):
-5.6504 -5.6504 -5.2007 -5.2007 3.0576 3.0576 3.2919 3.2919
3.5357 3.5357 4.2892 4.2892 4.7384 4.7384 6.0069 6.0069
8.7149 8.7149 9.9460 9.9460 10.4401 10.4401 11.4227 11.4227
k = 0.2069 0.3584-0.0000 ( 2690 PWs) bands (ev):
-5.6928 -5.6928 -5.1979 -5.1979 3.1215 3.1215 3.3027 3.3027
3.4744 3.4744 4.3209 4.3209 4.7797 4.7797 6.0689 6.0689
8.6829 8.6829 9.9138 9.9138 10.4470 10.4470 11.4108 11.4108
k = 0.2011 0.3484-0.0000 ( 2694 PWs) bands (ev):
-5.7362 -5.7362 -5.1948 -5.1948 3.1790 3.1790 3.3156 3.3156
3.4201 3.4201 4.3508 4.3508 4.8255 4.8255 6.1330 6.1330
8.6535 8.6535 9.8806 9.8806 10.4459 10.4459 11.4046 11.4046
k = 0.1954 0.3384-0.0000 ( 2692 PWs) bands (ev):
-5.7804 -5.7804 -5.1914 -5.1914 3.2046 3.2046 3.3447 3.3447
3.3844 3.3844 4.3786 4.3786 4.8759 4.8759 6.1989 6.1989
8.6269 8.6269 9.8463 9.8463 10.4364 10.4364 11.4046 11.4046
k = 0.1897 0.3285-0.0000 ( 2692 PWs) bands (ev):
-5.8253 -5.8253 -5.1879 -5.1879 3.1788 3.1788 3.3672 3.3672
3.4102 3.4102 4.4043 4.4043 4.9305 4.9305 6.2664 6.2664
8.6035 8.6035 9.8112 9.8112 10.4184 10.4184 11.4108 11.4108
k = 0.1839 0.3185-0.0000 ( 2688 PWs) bands (ev):
-5.8706 -5.8706 -5.1842 -5.1842 3.1250 3.1250 3.3696 3.3696
3.4872 3.4872 4.4281 4.4281 4.9892 4.9892 6.3354 6.3354
8.5833 8.5833 9.7751 9.7751 10.3924 10.3924 11.4228 11.4228
k = 0.1782 0.3086-0.0000 ( 2686 PWs) bands (ev):
-5.9163 -5.9163 -5.1804 -5.1804 3.0614 3.0614 3.3767 3.3767
3.5723 3.5723 4.4506 4.4506 5.0518 5.0518 6.4057 6.4057
8.5664 8.5664 9.7382 9.7382 10.3593 10.3593 11.4400 11.4400
k = 0.1724 0.2986-0.0000 ( 2690 PWs) bands (ev):
-5.9621 -5.9621 -5.1764 -5.1764 2.9942 2.9942 3.3862 3.3862
3.6609 3.6609 4.4725 4.4725 5.1180 5.1180 6.4771 6.4771
8.5528 8.5528 9.7004 9.7004 10.3201 10.3201 11.4617 11.4617
k = 0.1667 0.2887-0.0000 ( 2686 PWs) bands (ev):
-6.0080 -6.0080 -5.1722 -5.1722 2.9258 2.9258 3.3974 3.3974
3.7504 3.7504 4.4951 4.4951 5.1876 5.1876 6.5492 6.5492
8.5424 8.5424 9.6617 9.6617 10.2759 10.2759 11.4872 11.4872
k = 0.1609 0.2787-0.0000 ( 2690 PWs) bands (ev):
-6.0536 -6.0536 -5.1680 -5.1680 2.8573 2.8573 3.4100 3.4100
3.8385 3.8385 4.5204 4.5204 5.2605 5.2605 6.6219 6.6219
8.5350 8.5350 9.6222 9.6222 10.2276 10.2276 11.5157 11.5157
k = 0.1552 0.2688-0.0000 ( 2690 PWs) bands (ev):
-6.0990 -6.0990 -5.1637 -5.1637 2.7893 2.7893 3.4239 3.4239
3.9221 3.9221 4.5511 4.5511 5.3363 5.3363 6.6948 6.6948
8.5304 8.5304 9.5819 9.5819 10.1761 10.1761 11.5466 11.5466
k = 0.1494 0.2588-0.0000 ( 2684 PWs) bands (ev):
-6.1439 -6.1439 -5.1594 -5.1594 2.7221 2.7221 3.4390 3.4390
3.9977 3.9977 4.5908 4.5908 5.4148 5.4148 6.7676 6.7676
8.5284 8.5284 9.5407 9.5407 10.1223 10.1223 11.5795 11.5795
k = 0.1437 0.2489-0.0000 ( 2692 PWs) bands (ev):
-6.1882 -6.1882 -5.1550 -5.1550 2.6560 2.6560 3.4555 3.4555
4.0614 4.0614 4.6431 4.6431 5.4959 5.4959 6.8399 6.8399
8.5286 8.5286 9.4986 9.4986 10.0666 10.0666 11.6141 11.6141
k = 0.1379 0.2389-0.0000 ( 2695 PWs) bands (ev):
-6.2318 -6.2318 -5.1506 -5.1506 2.5913 2.5913 3.4734 3.4734
4.1106 4.1106 4.7108 4.7108 5.5793 5.5793 6.9113 6.9113
8.5307 8.5307 9.4556 9.4556 10.0098 10.0098 11.6499 11.6499
k = 0.1322 0.2289-0.0000 ( 2695 PWs) bands (ev):
-6.2746 -6.2746 -5.1462 -5.1462 2.5282 2.5282 3.4926 3.4926
4.1449 4.1449 4.7942 4.7942 5.6648 5.6648 6.9815 6.9815
8.5344 8.5344 9.4116 9.4116 9.9521 9.9521 11.6867 11.6867
k = 0.1264 0.2190-0.0000 ( 2691 PWs) bands (ev):
-6.3164 -6.3164 -5.1418 -5.1418 2.4668 2.4668 3.5131 3.5131
4.1661 4.1661 4.8915 4.8915 5.7523 5.7523 7.0499 7.0499
8.5393 8.5393 9.3667 9.3667 9.8940 9.8940 11.7242 11.7242
k = 0.1207 0.2090-0.0000 ( 2691 PWs) bands (ev):
-6.3571 -6.3571 -5.1375 -5.1375 2.4072 2.4072 3.5350 3.5350
4.1770 4.1770 5.0001 5.0001 5.8415 5.8415 7.1162 7.1162
8.5451 8.5451 9.3208 9.3208 9.8357 9.8357 11.7623 11.7623
k = 0.1149 0.1991-0.0000 ( 2691 PWs) bands (ev):
-6.3966 -6.3966 -5.1332 -5.1332 2.3496 2.3496 3.5581 3.5581
4.1801 4.1801 5.1173 5.1173 5.9323 5.9323 7.1799 7.1799
8.5514 8.5514 9.2738 9.2738 9.7775 9.7775 11.8007 11.8007
k = 0.1092 0.1891-0.0000 ( 2691 PWs) bands (ev):
-6.4349 -6.4349 -5.1290 -5.1290 2.2941 2.2941 3.5823 3.5823
4.1777 4.1777 5.2408 5.2408 6.0245 6.0245 7.2404 7.2404
8.5579 8.5579 9.2256 9.2256 9.7196 9.7196 11.8390 11.8390
k = 0.1034 0.1792-0.0000 ( 2687 PWs) bands (ev):
-6.4717 -6.4717 -5.1250 -5.1250 2.2409 2.2409 3.6075 3.6075
4.1714 4.1714 5.3691 5.3691 6.1178 6.1178 7.2974 7.2974
8.5642 8.5642 9.1762 9.1762 9.6620 9.6620 11.8770 11.8770
k = 0.0977 0.1692-0.0000 ( 2683 PWs) bands (ev):
-6.5071 -6.5071 -5.1210 -5.1210 2.1899 2.1899 3.6336 3.6336
4.1623 4.1623 5.5009 5.5009 6.2122 6.2122 7.3505 7.3505
8.5699 8.5699 9.1255 9.1255 9.6050 9.6050 11.9130 11.9130
k = 0.0920 0.1593-0.0000 ( 2685 PWs) bands (ev):
-6.5409 -6.5409 -5.1172 -5.1172 2.1414 2.1414 3.6603 3.6603
4.1514 4.1514 5.6351 5.6351 6.3074 6.3074 7.3992 7.3992
8.5747 8.5747 9.0736 9.0736 9.5487 9.5487 11.9035 11.9035
k = 0.0862 0.1493-0.0000 ( 2681 PWs) bands (ev):
-6.5730 -6.5730 -5.1136 -5.1136 2.0954 2.0954 3.6875 3.6875
4.1393 4.1393 5.7708 5.7708 6.4033 6.4033 7.4433 7.4433
8.5782 8.5782 9.0203 9.0203 9.4932 9.4932 11.8564 11.8564
k = 0.0805 0.1394-0.0000 ( 2689 PWs) bands (ev):
-6.6034 -6.6034 -5.1101 -5.1101 2.0520 2.0520 3.7148 3.7148
4.1266 4.1266 5.9072 5.9072 6.4997 6.4997 7.4826 7.4826
8.5799 8.5799 8.9656 8.9656 9.4387 9.4387 11.8188 11.8188
k = 0.0747 0.1294-0.0000 ( 2699 PWs) bands (ev):
-6.6321 -6.6321 -5.1068 -5.1068 2.0113 2.0113 3.7420 3.7420
4.1138 4.1138 6.0433 6.0433 6.5965 6.5965 7.5172 7.5172
8.5794 8.5794 8.9097 8.9097 9.3853 9.3853 11.7924 11.7924
k = 0.0690 0.1195-0.0000 ( 2699 PWs) bands (ev):
-6.6588 -6.6588 -5.1038 -5.1038 1.9733 1.9733 3.7687 3.7687
4.1014 4.1014 6.1782 6.1782 6.6936 6.6936 7.5471 7.5471
8.5760 8.5760 8.8525 8.8525 9.3334 9.3334 11.7776 11.7776
k = 0.0632 0.1095-0.0000 ( 2703 PWs) bands (ev):
-6.6837 -6.6837 -5.1009 -5.1009 1.9381 1.9381 3.7945 3.7945
4.0896 4.0896 6.3110 6.3110 6.7907 6.7907 7.5726 7.5726
8.5692 8.5692 8.7942 8.7942 9.2834 9.2834 11.7744 11.7744
k = 0.0575 0.0995-0.0000 ( 2703 PWs) bands (ev):
-6.7065 -6.7065 -5.0982 -5.0982 1.9057 1.9057 3.8189 3.8189
4.0789 4.0789 6.4405 6.4405 6.8880 6.8880 7.5943 7.5943
8.5580 8.5580 8.7351 8.7351 9.2356 9.2356 11.7828 11.7828
k = 0.0517 0.0896-0.0000 ( 2707 PWs) bands (ev):
-6.7274 -6.7274 -5.0958 -5.0958 1.8763 1.8763 3.8416 3.8416
4.0696 4.0696 6.5651 6.5651 6.9854 6.9854 7.6127 7.6127
8.5418 8.5418 8.6753 8.6753 9.1909 9.1909 11.8022 11.8022
k = 0.0460 0.0796-0.0000 ( 2707 PWs) bands (ev):
-6.7461 -6.7461 -5.0936 -5.0936 1.8498 1.8498 3.8619 3.8619
4.0620 4.0620 6.6833 6.6833 7.0827 7.0827 7.6288 7.6288
8.5196 8.5196 8.6154 8.6154 9.1499 9.1499 11.8322 11.8322
k = 0.0402 0.0697-0.0000 ( 2701 PWs) bands (ev):
-6.7628 -6.7628 -5.0916 -5.0916 1.8264 1.8264 3.8794 3.8794
4.0565 4.0565 6.7931 6.7931 7.1800 7.1800 7.6436 7.6436
8.4907 8.4907 8.5559 8.5559 9.1132 9.1132 11.8718 11.8718
k = 0.0345 0.0597-0.0000 ( 2709 PWs) bands (ev):
-6.7773 -6.7773 -5.0899 -5.0899 1.8060 1.8060 3.8937 3.8937
4.0532 4.0532 6.8925 6.8925 7.2766 7.2766 7.6581 7.6581
8.4548 8.4548 8.4977 8.4977 9.0816 9.0816 11.9202 11.9202
k = 0.0287 0.0498-0.0000 ( 2709 PWs) bands (ev):
-6.7896 -6.7896 -5.0885 -5.0885 1.7887 1.7887 3.9046 3.9046
4.0521 4.0521 6.9794 6.9794 7.3715 7.3715 7.6733 7.6733
8.4127 8.4127 8.4413 8.4413 9.0553 9.0553 11.9758 11.9758
k = 0.0230 0.0398-0.0000 ( 2713 PWs) bands (ev):
-6.7997 -6.7997 -5.0873 -5.0873 1.7745 1.7745 3.9124 3.9124
4.0526 4.0526 7.0520 7.0520 7.4629 7.4629 7.6896 7.6896
8.3673 8.3673 8.3868 8.3868 9.0344 9.0344 12.0363 12.0363
k = 0.0172 0.0299-0.0000 ( 2723 PWs) bands (ev):
-6.8076 -6.8076 -5.0863 -5.0863 1.7634 1.7634 3.9175 3.9175
4.0543 4.0543 7.1090 7.1090 7.5470 7.5470 7.7068 7.7068
8.3235 8.3235 8.3345 8.3345 9.0187 9.0187 12.0975 12.0975
k = 0.0115 0.0199-0.0000 ( 2719 PWs) bands (ev):
-6.8132 -6.8132 -5.0857 -5.0857 1.7555 1.7555 3.9206 3.9206
4.0562 4.0562 7.1496 7.1496 7.6182 7.6182 7.7232 7.7232
8.2846 8.2846 8.2896 8.2896 9.0078 9.0078 12.1512 12.1512
k = 0.0057 0.0100-0.0000 ( 2719 PWs) bands (ev):
-6.8166 -6.8166 -5.0853 -5.0853 1.7507 1.7507 3.9222 3.9222
4.0576 4.0576 7.1739 7.1739 7.6678 7.6678 7.7355 7.7355
8.2510 8.2510 8.2633 8.2633 9.0015 9.0015 12.1855 12.1855
k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev):
-6.8178 -6.8178 -5.0851 -5.0851 1.7491 1.7491 3.9226 3.9226
4.0581 4.0581 7.1819 7.1819 7.6859 7.6859 7.7403 7.7403
8.2378 8.2378 8.2544 8.2544 8.9994 8.9994 12.1962 12.1962
k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev):
-6.8178 -6.8178 -5.0851 -5.0851 1.7491 1.7491 3.9226 3.9226
4.0581 4.0581 7.1819 7.1819 7.6859 7.6859 7.7403 7.7403
8.2378 8.2378 8.2544 8.2544 8.9994 8.9994 12.1962 12.1962
k = 0.0000 0.0000 0.0115 ( 2713 PWs) bands (ev):
-6.8169 -6.8169 -5.0867 -5.0867 1.7525 1.7525 3.9228 3.9228
4.0583 4.0583 7.1786 7.1786 7.6850 7.6850 7.7302 7.7302
8.2378 8.2378 8.2542 8.2542 9.0066 9.0066 12.1981 12.1981
k = 0.0000 0.0000 0.0230 ( 2719 PWs) bands (ev):
-6.8144 -6.8144 -5.0916 -5.0916 1.7626 1.7626 3.9234 3.9234
4.0588 4.0588 7.1683 7.1683 7.6823 7.6823 7.7012 7.7012
8.2376 8.2376 8.2538 8.2538 9.0275 9.0275 12.2039 12.2039
k = 0.0000 0.0000 0.0345 ( 2719 PWs) bands (ev):
-6.8102 -6.8102 -5.0996 -5.0996 1.7793 1.7793 3.9243 3.9243
4.0597 4.0597 7.1500 7.1500 7.6571 7.6571 7.6779 7.6779
8.2373 8.2373 8.2532 8.2532 9.0596 9.0596 12.2135 12.2135
k = 0.0000 0.0000 0.0460 ( 2707 PWs) bands (ev):
-6.8043 -6.8043 -5.1106 -5.1106 1.8026 1.8026 3.9256 3.9256
4.0609 4.0609 7.1220 7.1220 7.6030 7.6030 7.6719 7.6719
8.2366 8.2366 8.2522 8.2522 9.0998 9.0998 12.2267 12.2267
k = 0.0000 0.0000 0.0575 ( 2707 PWs) bands (ev):
-6.7968 -6.7968 -5.1247 -5.1247 1.8323 1.8323 3.9272 3.9272
4.0624 4.0624 7.0819 7.0819 7.5448 7.5448 7.6642 7.6642
8.2357 8.2357 8.2510 8.2510 9.1450 9.1450 12.2435 12.2435
k = 0.0000 0.0000 0.0689 ( 2707 PWs) bands (ev):
-6.7877 -6.7877 -5.1416 -5.1416 1.8684 1.8684 3.9292 3.9292
4.0642 4.0642 7.0270 7.0270 7.4884 7.4884 7.6552 7.6552
8.2345 8.2345 8.2495 8.2495 9.1926 9.1926 12.2637 12.2637
k = 0.0000 0.0000 0.0804 ( 2719 PWs) bands (ev):
-6.7771 -6.7771 -5.1611 -5.1611 1.9104 1.9104 3.9314 3.9314
4.0663 4.0663 6.9558 6.9558 7.4377 7.4377 7.6449 7.6449
8.2330 8.2330 8.2478 8.2478 9.2406 9.2406 12.2869 12.2869
k = 0.0000 0.0000 0.0919 ( 2719 PWs) bands (ev):
-6.7649 -6.7649 -5.1832 -5.1832 1.9584 1.9584 3.9340 3.9340
4.0687 4.0687 6.8688 6.8688 7.3947 7.3947 7.6334 7.6334
8.2312 8.2312 8.2458 8.2458 9.2875 9.2875 12.3131 12.3131
k = 0.0000 0.0000 0.1034 ( 2707 PWs) bands (ev):
-6.7513 -6.7513 -5.2075 -5.2075 2.0119 2.0119 3.9367 3.9367
4.0712 4.0712 6.7684 6.7684 7.3587 7.3587 7.6210 7.6210
8.2292 8.2292 8.2437 8.2437 9.3322 9.3322 12.3418 12.3418
k = 0.0000 0.0000 0.1149 ( 2713 PWs) bands (ev):
-6.7364 -6.7364 -5.2338 -5.2338 2.0707 2.0707 3.9397 3.9397
4.0740 4.0740 6.6574 6.6574 7.3283 7.3283 7.6079 7.6079
8.2270 8.2270 8.2413 8.2413 9.3742 9.3742 12.3728 12.3728
k = 0.0000 0.0000 0.1264 ( 2713 PWs) bands (ev):
-6.7202 -6.7202 -5.2619 -5.2619 2.1345 2.1345 3.9429 3.9429
4.0769 4.0769 6.5388 6.5388 7.3021 7.3021 7.5942 7.5942
8.2246 8.2246 8.2388 8.2388 9.4129 9.4129 12.4057 12.4057
k = 0.0000 0.0000 0.1379 ( 2713 PWs) bands (ev):
-6.7027 -6.7027 -5.2914 -5.2914 2.2028 2.2028 3.9462 3.9462
4.0799 4.0799 6.4148 6.4148 7.2788 7.2788 7.5801 7.5801
8.2221 8.2221 8.2362 8.2362 9.4483 9.4483 12.4401 12.4401
k = 0.0000 0.0000 0.1494 ( 2713 PWs) bands (ev):
-6.6843 -6.6843 -5.3222 -5.3222 2.2754 2.2754 3.9496 3.9496
4.0830 4.0830 6.2872 6.2872 7.2577 7.2577 7.5659 7.5659
8.2196 8.2196 8.2335 8.2335 9.4804 9.4804 12.4756 12.4756
k = 0.0000 0.0000 0.1609 ( 2707 PWs) bands (ev):
-6.6649 -6.6649 -5.3538 -5.3538 2.3517 2.3517 3.9530 3.9530
4.0861 4.0861 6.1577 6.1577 7.2383 7.2383 7.5517 7.5517
8.2169 8.2169 8.2307 8.2307 9.5090 9.5090 12.5117 12.5117
k = 0.0000 0.0000 0.1724 ( 2707 PWs) bands (ev):
-6.6449 -6.6449 -5.3860 -5.3860 2.4312 2.4312 3.9565 3.9565
4.0892 4.0892 6.0273 6.0273 7.2204 7.2204 7.5377 7.5377
8.2143 8.2143 8.2279 8.2279 9.5345 9.5345 12.5481 12.5481
k = 0.0000 0.0000 0.1839 ( 2707 PWs) bands (ev):
-6.6242 -6.6242 -5.4184 -5.4184 2.5133 2.5133 3.9600 3.9600
4.0923 4.0923 5.8974 5.8974 7.2037 7.2037 7.5241 7.5241
8.2116 8.2116 8.2251 8.2251 9.5570 9.5570 12.5841 12.5841
k = 0.0000 0.0000 0.1953 ( 2701 PWs) bands (ev):
-6.6033 -6.6033 -5.4506 -5.4506 2.5972 2.5972 3.9634 3.9634
4.0953 4.0953 5.7689 5.7689 7.1883 7.1883 7.5110 7.5110
8.2091 8.2091 8.2224 8.2224 9.5767 9.5767 12.6194 12.6194
k = 0.0000 0.0000 0.2068 ( 2701 PWs) bands (ev):
-6.5824 -6.5824 -5.4822 -5.4822 2.6822 2.6822 3.9667 3.9667
4.0981 4.0981 5.6430 5.6430 7.1742 7.1742 7.4987 7.4987
8.2066 8.2066 8.2198 8.2198 9.5938 9.5938 12.6534 12.6534
k = 0.0000 0.0000 0.2183 ( 2701 PWs) bands (ev):
-6.5618 -6.5618 -5.5127 -5.5127 2.7672 2.7672 3.9699 3.9699
4.1008 4.1008 5.5209 5.5209 7.1613 7.1613 7.4872 7.4872
8.2043 8.2043 8.2174 8.2174 9.6085 9.6085 12.6855 12.6855
k = 0.0000 0.0000 0.2298 ( 2707 PWs) bands (ev):
-6.5419 -6.5419 -5.5416 -5.5416 2.8509 2.8509 3.9730 3.9730
4.1032 4.1032 5.4041 5.4041 7.1497 7.1497 7.4768 7.4768
8.2022 8.2022 8.2152 8.2152 9.6209 9.6209 12.7153 12.7153
k = 0.0000 0.0000 0.2413 ( 2707 PWs) bands (ev):
-6.5231 -6.5231 -5.5684 -5.5684 2.9317 2.9317 3.9759 3.9759
4.1054 4.1054 5.2943 5.2943 7.1395 7.1395 7.4675 7.4675
8.2003 8.2003 8.2131 8.2131 9.6314 9.6314 12.7424 12.7424
k = 0.0000 0.0000 0.2528 ( 2719 PWs) bands (ev):
-6.5059 -6.5059 -5.5926 -5.5926 3.0076 3.0076 3.9785 3.9785
4.1074 4.1074 5.1936 5.1936 7.1308 7.1308 7.4594 7.4594
8.1986 8.1986 8.2114 8.2114 9.6400 9.6400 12.7661 12.7661
k = 0.0000 0.0000 0.2643 ( 2695 PWs) bands (ev):
-6.4908 -6.4908 -5.6134 -5.6134 3.0761 3.0761 3.9810 3.9810
4.1090 4.1090 5.1045 5.1045 7.1235 7.1235 7.4527 7.4527
8.1972 8.1972 8.2099 8.2099 9.6468 9.6468 12.7862 12.7862
k = 0.0000 0.0000 0.2758 ( 2670 PWs) bands (ev):
-6.4784 -6.4784 -5.6305 -5.6305 3.1344 3.1344 3.9831 3.9831
4.1103 4.1103 5.0299 5.0299 7.1178 7.1178 7.4473 7.4473
8.1961 8.1961 8.2087 8.2087 9.6520 9.6520 12.8022 12.8022
k = 0.0000 0.0000 0.2873 ( 2670 PWs) bands (ev):
-6.4691 -6.4691 -5.6431 -5.6431 3.1793 3.1793 3.9848 3.9848
4.1112 4.1112 4.9733 4.9733 7.1137 7.1137 7.4435 7.4435
8.1953 8.1953 8.2079 8.2079 9.6556 9.6556 12.8139 12.8139
k = 0.0000 0.0000 0.2988 ( 2658 PWs) bands (ev):
-6.4633 -6.4633 -5.6509 -5.6509 3.2077 3.2077 3.9859 3.9859
4.1117 4.1117 4.9376 4.9376 7.1113 7.1113 7.4412 7.4412
8.1948 8.1948 8.2073 8.2073 9.6578 9.6578 12.8210 12.8210
k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev):
-6.4613 -6.4613 -5.6535 -5.6535 3.2175 3.2175 3.9862 3.9862
4.1119 4.1119 4.9255 4.9255 7.1104 7.1104 7.4404 7.4404
8.1946 8.1946 8.2072 8.2072 9.6585 9.6585 12.8234 12.8234
k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev):
-6.4613 -6.4613 -5.6535 -5.6535 3.2175 3.2175 3.9862 3.9862
4.1119 4.1119 4.9255 4.9255 7.1104 7.1104 7.4404 7.4404
8.1946 8.1946 8.2072 8.2072 9.6585 9.6585 12.8234 12.8234
k = 0.0100 0.0058 0.3103 ( 2662 PWs) bands (ev):
-6.4602 -6.4602 -5.6533 -5.6533 3.2187 3.2187 3.9820 3.9820
4.1072 4.1072 4.9358 4.9358 7.0996 7.0996 7.4258 7.4258
8.2048 8.2048 8.2144 8.2144 9.6635 9.6635 12.8111 12.8111
k = 0.0200 0.0115 0.3103 ( 2674 PWs) bands (ev):
-6.4569 -6.4569 -5.6527 -5.6527 3.2222 3.2222 3.9673 3.9673
4.0961 4.0961 4.9655 4.9655 7.0679 7.0679 7.3850 7.3850
8.2287 8.2287 8.2391 8.2391 9.6785 9.6785 12.7723 12.7723
k = 0.0300 0.0173 0.3103 ( 2686 PWs) bands (ev):
-6.4514 -6.4514 -5.6518 -5.6518 3.2282 3.2282 3.9388 3.9388
4.0856 4.0856 5.0110 5.0110 7.0166 7.0166 7.3249 7.3249
8.2563 8.2563 8.2835 8.2835 9.7031 9.7031 12.7082 12.7082
k = 0.0400 0.0231 0.3103 ( 2686 PWs) bands (ev):
-6.4436 -6.4436 -5.6505 -5.6505 3.2364 3.2364 3.8957 3.8957
4.0803 4.0803 5.0683 5.0683 6.9476 6.9476 7.2532 7.2532
8.2863 8.2863 8.3399 8.3399 9.7368 9.7368 12.6270 12.6270
k = 0.0500 0.0289 0.3103 ( 2686 PWs) bands (ev):
-6.4338 -6.4338 -5.6489 -5.6489 3.2468 3.2468 3.8415 3.8415
4.0802 4.0802 5.1338 5.1338 6.8627 6.8627 7.1759 7.1759
8.3158 8.3158 8.4044 8.4044 9.7788 9.7788 12.5361 12.5361
k = 0.0600 0.0346 0.3103 ( 2690 PWs) bands (ev):
-6.4217 -6.4217 -5.6469 -5.6469 3.2593 3.2593 3.7802 3.7802
4.0839 4.0839 5.2046 5.2046 6.7642 6.7642 7.0971 7.0971
8.3418 8.3418 8.4749 8.4749 9.8280 9.8280 12.4396 12.4396
k = 0.0700 0.0404 0.3103 ( 2690 PWs) bands (ev):
-6.4076 -6.4076 -5.6445 -5.6445 3.2737 3.2737 3.7149 3.7149
4.0903 4.0903 5.2785 5.2785 6.6546 6.6546 7.0190 7.0190
8.3630 8.3630 8.5496 8.5496 9.8831 9.8831 12.3400 12.3400
k = 0.0800 0.0462 0.3103 ( 2694 PWs) bands (ev):
-6.3914 -6.3914 -5.6418 -5.6418 3.2895 3.2895 3.6480 3.6480
4.0986 4.0986 5.3535 5.3535 6.5364 6.5364 6.9426 6.9426
8.3786 8.3786 8.6272 8.6272 9.9427 9.9427 12.2388 12.2388
k = 0.0900 0.0520 0.3103 ( 2690 PWs) bands (ev):
-6.3731 -6.3731 -5.6388 -5.6388 3.3062 3.3062 3.5813 3.5813
4.1085 4.1085 5.4281 5.4281 6.4125 6.4125 6.8684 6.8684
8.3887 8.3887 8.7068 8.7068 10.0053 10.0053 12.1374 12.1374
k = 0.1000 0.0577 0.3103 ( 2694 PWs) bands (ev):
-6.3529 -6.3529 -5.6354 -5.6354 3.3220 3.3220 3.5172 3.5172
4.1196 4.1196 5.5005 5.5005 6.2853 6.2853 6.7965 6.7965
8.3935 8.3935 8.7875 8.7875 10.0694 10.0694 12.0371 12.0371
k = 0.1100 0.0635 0.3103 ( 2702 PWs) bands (ev):
-6.3307 -6.3307 -5.6317 -5.6317 3.3316 3.3316 3.4618 3.4618
4.1318 4.1318 5.5681 5.5681 6.1583 6.1583 6.7272 6.7272
8.3934 8.3934 8.8687 8.8687 10.1336 10.1336 11.9392 11.9392
k = 0.1200 0.0693 0.3103 ( 2704 PWs) bands (ev):
-6.3068 -6.3068 -5.6276 -5.6276 3.3187 3.3187 3.4313 3.4313
4.1446 4.1446 5.6254 5.6254 6.0374 6.0374 6.6605 6.6605
8.3890 8.3890 8.9496 8.9496 10.1965 10.1965 11.8453 11.8453
k = 0.1300 0.0751 0.3103 ( 2700 PWs) bands (ev):
-6.2810 -6.2810 -5.6232 -5.6232 3.2753 3.2753 3.4340 3.4340
4.1580 4.1580 5.6564 5.6564 5.9391 5.9391 6.5969 6.5969
8.3806 8.3806 9.0299 9.0299 10.2569 10.2569 11.7568 11.7568
k = 0.1400 0.0808 0.3103 ( 2696 PWs) bands (ev):
-6.2536 -6.2536 -5.6185 -5.6185 3.2195 3.2195 3.4518 3.4518
4.1718 4.1718 5.6251 5.6251 5.8996 5.8996 6.5366 6.5366
8.3687 8.3687 9.1090 9.1090 10.3133 10.3133 11.6756 11.6756
k = 0.1500 0.0866 0.3103 ( 2696 PWs) bands (ev):
-6.2245 -6.2245 -5.6134 -5.6134 3.1614 3.1614 3.4742 3.4742
4.1856 4.1856 5.5319 5.5319 5.9187 5.9187 6.4801 6.4801
8.3536 8.3536 9.1865 9.1865 10.3643 10.3643 11.6036 11.6036
k = 0.1600 0.0924 0.3103 ( 2692 PWs) bands (ev):
-6.1940 -6.1940 -5.6080 -5.6080 3.1039 3.1039 3.4979 3.4979
4.1993 4.1993 5.4158 5.4158 5.9574 5.9574 6.4281 6.4281
8.3355 8.3355 9.2620 9.2620 10.4085 10.4085 11.5429 11.5429
k = 0.1700 0.0981 0.3103 ( 2688 PWs) bands (ev):
-6.1621 -6.1621 -5.6022 -5.6022 3.0480 3.0480 3.5213 3.5213
4.2125 4.2125 5.2949 5.2949 5.9977 5.9977 6.3815 6.3815
8.3147 8.3147 9.3352 9.3352 10.4445 10.4445 11.4956 11.4956
k = 0.1800 0.1039 0.3103 ( 2684 PWs) bands (ev):
-6.1290 -6.1290 -5.5960 -5.5960 2.9943 2.9943 3.5431 3.5431
4.2251 4.2251 5.1755 5.1755 6.0328 6.0328 6.3417 6.3417
8.2913 8.2913 9.4056 9.4056 10.4712 10.4712 11.4635 11.4635
k = 0.1900 0.1097 0.3103 ( 2680 PWs) bands (ev):
-6.0949 -6.0949 -5.5893 -5.5893 2.9429 2.9429 3.5617 3.5617
4.2367 4.2367 5.0608 5.0608 6.0587 6.0587 6.3109 6.3109
8.2654 8.2654 9.4730 9.4730 10.4880 10.4880 11.4479 11.4479
k = 0.2000 0.1155 0.3103 ( 2676 PWs) bands (ev):
-6.0598 -6.0598 -5.5821 -5.5821 2.8941 2.8941 3.5757 3.5757
4.2470 4.2470 4.9536 4.9536 6.0724 6.0724 6.2912 6.2912
8.2372 8.2372 9.5372 9.5372 10.4955 10.4955 11.4490 11.4490
k = 0.2100 0.1212 0.3103 ( 2664 PWs) bands (ev):
-6.0241 -6.0241 -5.5744 -5.5744 2.8477 2.8477 3.5830 3.5830
4.2558 4.2558 4.8562 4.8562 6.0729 6.0729 6.2832 6.2832
8.2070 8.2070 9.5978 9.5978 10.4951 10.4951 11.4660 11.4660
k = 0.2200 0.1270 0.3103 ( 2664 PWs) bands (ev):
-5.9879 -5.9879 -5.5659 -5.5659 2.8040 2.8040 3.5815 3.5815
4.2626 4.2626 4.7712 4.7712 6.0632 6.0632 6.2835 6.2835
8.1749 8.1749 9.6546 9.6546 10.4889 10.4889 11.4971 11.4971
k = 0.2300 0.1328 0.3103 ( 2664 PWs) bands (ev):
-5.9516 -5.9516 -5.5566 -5.5566 2.7626 2.7626 3.5693 3.5693
4.2674 4.2674 4.7009 4.7009 6.0482 6.0482 6.2875 6.2875
8.1414 8.1414 9.7075 9.7075 10.4790 10.4790 11.5405 11.5405
k = 0.2400 0.1386 0.3103 ( 2666 PWs) bands (ev):
-5.9155 -5.9155 -5.5463 -5.5463 2.7236 2.7236 3.5449 3.5449
4.2699 4.2699 4.6468 4.6468 6.0315 6.0315 6.2914 6.2914
8.1067 8.1067 9.7563 9.7563 10.4675 10.4675 11.5942 11.5942
k = 0.2500 0.1443 0.3103 ( 2670 PWs) bands (ev):
-5.8800 -5.8800 -5.5347 -5.5347 2.6866 2.6866 3.5079 3.5079
4.2703 4.2703 4.6093 4.6093 6.0155 6.0155 6.2931 6.2931
8.0712 8.0712 9.8010 9.8010 10.4559 10.4559 11.6567 11.6567
k = 0.2600 0.1501 0.3103 ( 2674 PWs) bands (ev):
-5.8456 -5.8456 -5.5216 -5.5216 2.6514 2.6514 3.4594 3.4594
4.2691 4.2691 4.5869 4.5869 6.0012 6.0012 6.2919 6.2919
8.0353 8.0353 9.8416 9.8416 10.4453 10.4453 11.7266 11.7266
k = 0.2700 0.1559 0.3103 ( 2674 PWs) bands (ev):
-5.8126 -5.8126 -5.5065 -5.5065 2.6175 2.6175 3.4018 3.4018
4.2664 4.2664 4.5773 4.5773 5.9892 5.9892 6.2878 6.2878
7.9995 7.9995 9.8781 9.8781 10.4363 10.4363 11.8030 11.8030
k = 0.2800 0.1617 0.3103 ( 2678 PWs) bands (ev):
-5.7818 -5.7818 -5.4892 -5.4892 2.5844 2.5844 3.3381 3.3381
4.2626 4.2626 4.5773 4.5773 5.9795 5.9795 6.2810 6.2810
7.9641 7.9641 9.9107 9.9107 10.4293 10.4293 11.8850 11.8850
k = 0.2900 0.1674 0.3103 ( 2682 PWs) bands (ev):
-5.7536 -5.7536 -5.4692 -5.4692 2.5512 2.5512 3.2716 3.2716
4.2576 4.2576 4.5840 4.5840 5.9719 5.9719 6.2725 6.2725
7.9293 7.9293 9.9394 9.9394 10.4245 10.4245 11.9718 11.9718
k = 0.3000 0.1732 0.3103 ( 2684 PWs) bands (ev):
-5.7283 -5.7283 -5.4466 -5.4466 2.5172 2.5172 3.2055 3.2055
4.2514 4.2514 4.5949 4.5949 5.9664 5.9664 6.2632 6.2632
7.8955 7.8955 9.9647 9.9647 10.4217 10.4217 12.0627 12.0627
k = 0.3100 0.1790 0.3103 ( 2676 PWs) bands (ev):
-5.7061 -5.7061 -5.4212 -5.4212 2.4813 2.4813 3.1425 3.1425
4.2441 4.2441 4.6075 4.6075 5.9624 5.9624 6.2544 6.2544
7.8627 7.8627 9.9865 9.9865 10.4208 10.4208 12.1565 12.1565
k = 0.3200 0.1848 0.3103 ( 2672 PWs) bands (ev):
-5.6871 -5.6871 -5.3933 -5.3933 2.4426 2.4426 3.0852 3.0852
4.2356 4.2356 4.6200 4.6200 5.9598 5.9598 6.2472 6.2472
7.8311 7.8311 10.0054 10.0054 10.4218 10.4218 12.2494 12.2494
k = 0.3300 0.1905 0.3103 ( 2676 PWs) bands (ev):
-5.6708 -5.6708 -5.3634 -5.3634 2.4003 2.4003 3.0355 3.0355
4.2260 4.2260 4.6305 4.6305 5.9584 5.9584 6.2426 6.2426
7.8006 7.8006 10.0214 10.0214 10.4244 10.4244 12.2988 12.2988
k = 0.3400 0.1963 0.3103 ( 2678 PWs) bands (ev):
-5.6570 -5.6570 -5.3320 -5.3320 2.3541 2.3541 2.9945 2.9945
4.2157 4.2157 4.6376 4.6376 5.9583 5.9583 6.2414 6.2414
7.7712 7.7712 10.0350 10.0350 10.4285 10.4285 12.3122 12.3122
k = 0.3500 0.2021 0.3103 ( 2678 PWs) bands (ev):
-5.6454 -5.6454 -5.2997 -5.2997 2.3042 2.3042 2.9626 2.9626
4.2047 4.2047 4.6402 4.6402 5.9598 5.9598 6.2440 6.2440
7.7429 7.7429 10.0463 10.0463 10.4340 10.4340 12.3240 12.3240
k = 0.3600 0.2078 0.3103 ( 2682 PWs) bands (ev):
-5.6356 -5.6356 -5.2670 -5.2670 2.2513 2.2513 2.9395 2.9395
4.1932 4.1932 4.6377 4.6377 5.9632 5.9632 6.2505 6.2505
7.7155 7.7155 10.0557 10.0557 10.4407 10.4407 12.3360 12.3360
k = 0.3700 0.2136 0.3103 ( 2684 PWs) bands (ev):
-5.6272 -5.6272 -5.2346 -5.2346 2.1966 2.1966 2.9245 2.9245
4.1815 4.1815 4.6295 4.6295 5.9690 5.9690 6.2605 6.2605
7.6889 7.6889 10.0635 10.0635 10.4484 10.4484 12.3482 12.3482
k = 0.3800 0.2194 0.3103 ( 2684 PWs) bands (ev):
-5.6200 -5.6200 -5.2028 -5.2028 2.1413 2.1413 2.9166 2.9166
4.1697 4.1697 4.6159 4.6159 5.9772 5.9772 6.2738 6.2738
7.6632 7.6632 10.0697 10.0697 10.4572 10.4572 12.3605 12.3605
k = 0.3900 0.2252 0.3103 ( 2688 PWs) bands (ev):
-5.6139 -5.6139 -5.1721 -5.1721 2.0867 2.0867 2.9145 2.9145
4.1580 4.1580 4.5973 4.5973 5.9877 5.9877 6.2897 6.2897
7.6382 7.6382 10.0748 10.0748 10.4667 10.4667 12.3726 12.3726
k = 0.4000 0.2309 0.3103 ( 2688 PWs) bands (ev):
-5.6087 -5.6087 -5.1428 -5.1428 2.0339 2.0339 2.9172 2.9172
4.1466 4.1466 4.5745 4.5745 6.0002 6.0002 6.3078 6.3078
7.6139 7.6139 10.0788 10.0788 10.4769 10.4770 12.3844 12.3844
k = 0.4100 0.2367 0.3103 ( 2688 PWs) bands (ev):
-5.6042 -5.6042 -5.1153 -5.1153 1.9837 1.9837 2.9236 2.9236
4.1356 4.1356 4.5485 4.5485 6.0142 6.0142 6.3275 6.3275
7.5905 7.5905 10.0819 10.0819 10.4876 10.4876 12.3956 12.3956
k = 0.4200 0.2425 0.3103 ( 2688 PWs) bands (ev):
-5.6003 -5.6003 -5.0899 -5.0899 1.9371 1.9371 2.9328 2.9328
4.1252 4.1252 4.5205 4.5205 6.0288 6.0288 6.3481 6.3481
7.5680 7.5680 10.0843 10.0843 10.4985 10.4985 12.4060 12.4060
k = 0.4300 0.2483 0.3103 ( 2696 PWs) bands (ev):
-5.5971 -5.5971 -5.0668 -5.0668 1.8946 1.8946 2.9438 2.9438
4.1155 4.1155 4.4918 4.4918 6.0435 6.0435 6.3691 6.3691
7.5468 7.5468 10.0861 10.0861 10.5093 10.5093 12.4156 12.4156
k = 0.4400 0.2540 0.3103 ( 2688 PWs) bands (ev):
-5.5944 -5.5944 -5.0463 -5.0463 1.8569 1.8569 2.9558 2.9558
4.1066 4.1066 4.4638 4.4638 6.0575 6.0575 6.3896 6.3896
7.5271 7.5271 10.0874 10.0874 10.5197 10.5197 12.4242 12.4242
k = 0.4500 0.2598 0.3103 ( 2690 PWs) bands (ev):
-5.5921 -5.5921 -5.0286 -5.0286 1.8242 1.8242 2.9678 2.9678
4.0987 4.0987 4.4376 4.4376 6.0703 6.0703 6.4089 6.4089
7.5092 7.5092 10.0884 10.0884 10.5294 10.5294 12.4317 12.4317
k = 0.4600 0.2656 0.3103 ( 2688 PWs) bands (ev):
-5.5903 -5.5903 -5.0139 -5.0139 1.7971 1.7971 2.9790 2.9790
4.0918 4.0918 4.4145 4.4145 6.0813 6.0813 6.4262 6.4262
7.4937 7.4937 10.0891 10.0891 10.5380 10.5380 12.4379 12.4379
k = 0.4700 0.2714 0.3103 ( 2688 PWs) bands (ev):
-5.5890 -5.5890 -5.0023 -5.0023 1.7757 1.7757 2.9887 2.9887
4.0862 4.0862 4.3953 4.3953 6.0902 6.0902 6.4408 6.4408
7.4810 7.4810 10.0895 10.0895 10.5451 10.5451 12.4429 12.4429
k = 0.4800 0.2771 0.3103 ( 2696 PWs) bands (ev):
-5.5880 -5.5880 -4.9939 -4.9939 1.7602 1.7602 2.9962 2.9962
4.0820 4.0820 4.3811 4.3811 6.0967 6.0967 6.4517 6.4517
7.4716 7.4716 10.0898 10.0898 10.5504 10.5504 12.4465 12.4465
k = 0.4900 0.2829 0.3103 ( 2700 PWs) bands (ev):
-5.5874 -5.5874 -4.9888 -4.9888 1.7509 1.7509 3.0009 3.0009
4.0795 4.0795 4.3723 4.3723 6.1007 6.1007 6.4586 6.4586
7.4657 7.4657 10.0900 10.0900 10.5538 10.5538 12.4487 12.4487
k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev):
-5.5872 -5.5872 -4.9871 -4.9871 1.7478 1.7478 3.0026 3.0026
4.0786 4.0786 4.3693 4.3693 6.1021 6.1021 6.4609 6.4609
7.4637 7.4637 10.0900 10.0900 10.5549 10.5549 12.4494 12.4494
k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev):
-5.5872 -5.5872 -4.9871 -4.9871 1.7478 1.7478 3.0026 3.0026
4.0786 4.0786 4.3693 4.3693 6.1021 6.1021 6.4609 6.4609
7.4637 7.4637 10.0900 10.0900 10.5549 10.5549 12.4494 12.4494
k = 0.4943 0.2986 0.3103 ( 2700 PWs) bands (ev):
-5.5865 -5.5865 -4.9875 -4.9875 1.7496 1.7496 3.0021 3.0021
4.0790 4.0790 4.3697 4.3697 6.0946 6.0946 6.4551 6.4551
7.4721 7.4721 10.0902 10.0902 10.5532 10.5532 12.4234 12.4234
k = 0.4885 0.3086 0.3103 ( 2702 PWs) bands (ev):
-5.5844 -5.5844 -4.9884 -4.9884 1.7549 1.7549 3.0006 3.0006
4.0802 4.0802 4.3708 4.3708 6.0722 6.0722 6.4385 6.4385
7.4965 7.4965 10.0905 10.0905 10.5480 10.5480 12.3844 12.3844
k = 0.4828 0.3185 0.3103 ( 2698 PWs) bands (ev):
-5.5809 -5.5809 -4.9899 -4.9899 1.7637 1.7637 2.9981 2.9981
4.0823 4.0823 4.3725 4.3725 6.0352 6.0352 6.4134 6.4134
7.5346 7.5346 10.0912 10.0912 10.5393 10.5393 12.3432 12.3432
k = 0.4770 0.3285 0.3103 ( 2690 PWs) bands (ev):
-5.5760 -5.5760 -4.9920 -4.9920 1.7761 1.7761 2.9948 2.9948
4.0853 4.0853 4.3749 4.3749 5.9844 5.9844 6.3822 6.3822
7.5833 7.5833 10.0922 10.0922 10.5271 10.5271 12.3007 12.3007
k = 0.4713 0.3384 0.3103 ( 2692 PWs) bands (ev):
-5.5698 -5.5698 -4.9948 -4.9948 1.7919 1.7919 2.9905 2.9905
4.0892 4.0892 4.3777 4.3777 5.9213 5.9213 6.3468 6.3468
7.6401 7.6401 10.0936 10.0936 10.5115 10.5115 12.2574 12.2574
k = 0.4655 0.3484 0.3103 ( 2688 PWs) bands (ev):
-5.5623 -5.5623 -4.9981 -4.9981 1.8111 1.8111 2.9853 2.9853
4.0941 4.0941 4.3807 4.3807 5.8479 5.8479 6.3080 6.3080
7.7025 7.7025 10.0953 10.0953 10.4924 10.4924 12.2142 12.2142
k = 0.4598 0.3584 0.3103 ( 2694 PWs) bands (ev):
-5.5534 -5.5534 -5.0021 -5.0021 1.8338 1.8338 2.9793 2.9793
4.0999 4.0999 4.3837 4.3837 5.7664 5.7664 6.2663 6.2663
7.7689 7.7689 10.0973 10.0973 10.4699 10.4699 12.1723 12.1723
k = 0.4540 0.3683 0.3103 ( 2702 PWs) bands (ev):
-5.5434 -5.5434 -5.0066 -5.0066 1.8597 1.8597 2.9725 2.9725
4.1067 4.1067 4.3863 4.3863 5.6793 5.6793 6.2215 6.2215
7.8378 7.8378 10.0993 10.0993 10.4440 10.4440 12.1330 12.1330
k = 0.4483 0.3783 0.3103 ( 2694 PWs) bands (ev):
-5.5321 -5.5321 -5.0116 -5.0116 1.8890 1.8890 2.9651 2.9651
4.1146 4.1146 4.3880 4.3880 5.5888 5.5888 6.1737 6.1737
7.9085 7.9085 10.1010 10.1010 10.4149 10.4149 12.0975 12.0975
k = 0.4425 0.3882 0.3103 ( 2690 PWs) bands (ev):
-5.5198 -5.5198 -5.0173 -5.0173 1.9215 1.9215 2.9571 2.9571
4.1235 4.1235 4.3882 4.3882 5.4970 5.4970 6.1227 6.1227
7.9803 7.9803 10.1020 10.1020 10.3827 10.3827 12.0672 12.0672
k = 0.4368 0.3982 0.3103 ( 2690 PWs) bands (ev):
-5.5063 -5.5063 -5.0234 -5.0234 1.9570 1.9570 2.9485 2.9485
4.1332 4.1332 4.3861 4.3861 5.4060 5.4060 6.0686 6.0686
8.0528 8.0528 10.1017 10.1017 10.3476 10.3476 12.0433 12.0433
k = 0.4310 0.4081 0.3103 ( 2686 PWs) bands (ev):
-5.4920 -5.4920 -5.0301 -5.0301 1.9956 1.9956 2.9396 2.9396
4.1435 4.1435 4.3806 4.3806 5.3181 5.3181 6.0116 6.0116
8.1257 8.1257 10.0994 10.0994 10.3100 10.3100 12.0270 12.0270
k = 0.4253 0.4181 0.3103 ( 2682 PWs) bands (ev):
-5.4767 -5.4767 -5.0373 -5.0373 2.0370 2.0370 2.9303 2.9303
4.1539 4.1539 4.3708 4.3708 5.2356 5.2356 5.9519 5.9519
8.1990 8.1990 10.0944 10.0944 10.2702 10.2702 12.0192 12.0192
k = 0.4195 0.4280 0.3103 ( 2682 PWs) bands (ev):
-5.4606 -5.4606 -5.0450 -5.0450 2.0813 2.0813 2.9208 2.9208
4.1633 4.1633 4.3560 4.3560 5.1611 5.1611 5.8897 5.8897
8.2724 8.2724 10.0860 10.0860 10.2289 10.2289 12.0207 12.0207
k = 0.4138 0.4380 0.3103 ( 2682 PWs) bands (ev):
-5.4438 -5.4438 -5.0532 -5.0532 2.1281 2.1281 2.9112 2.9112
4.1691 4.1691 4.3369 4.3369 5.0970 5.0970 5.8255 5.8255
8.3459 8.3459 10.0729 10.0729 10.1872 10.1872 12.0319 12.0319
k = 0.4080 0.4479 0.3103 ( 2690 PWs) bands (ev):
-5.4264 -5.4264 -5.0618 -5.0618 2.1773 2.1773 2.9016 2.9016
4.1659 4.1659 4.3178 4.3178 5.0449 5.0449 5.7596 5.7596
8.4194 8.4194 10.0538 10.0538 10.1465 10.1465 12.0532 12.0532
k = 0.4023 0.4579 0.3103 ( 2690 PWs) bands (ev):
-5.4086 -5.4086 -5.0709 -5.0709 2.2287 2.2287 2.8921 2.8921
4.1452 4.1452 4.3069 4.3069 5.0056 5.0056 5.6925 5.6925
8.4929 8.4929 10.0270 10.0270 10.1090 10.1090 12.0846 12.0846
k = 0.3966 0.4679 0.3103 ( 2684 PWs) bands (ev):
-5.3903 -5.3903 -5.0803 -5.0803 2.2821 2.2821 2.8828 2.8828
4.1032 4.1032 4.3088 4.3088 4.9785 4.9785 5.6246 5.6246
8.5662 8.5662 9.9917 9.9917 10.0758 10.0758 12.1257 12.1257
k = 0.3908 0.4778 0.3103 ( 2680 PWs) bands (ev):
-5.3719 -5.3719 -5.0901 -5.0901 2.3371 2.3371 2.8738 2.8738
4.0450 4.0450 4.3204 4.3204 4.9621 4.9621 5.5566 5.5566
8.6391 8.6391 9.9501 9.9501 10.0456 10.0456 12.1762 12.1762
k = 0.3851 0.4878 0.3103 ( 2684 PWs) bands (ev):
-5.3533 -5.3533 -5.1003 -5.1003 2.3933 2.3933 2.8651 2.8651
3.9769 3.9769 4.3377 4.3377 4.9545 4.9545 5.4890 5.4890
8.7114 8.7114 9.9052 9.9052 10.0164 10.0164 12.2353 12.2353
k = 0.3793 0.4977 0.3103 ( 2684 PWs) bands (ev):
-5.3347 -5.3347 -5.1108 -5.1108 2.4502 2.4502 2.8569 2.8569
3.9036 3.9036 4.3581 4.3581 4.9536 4.9536 5.4225 5.4225
8.7825 8.7825 9.8594 9.8594 9.9869 9.9869 12.3023 12.3023
k = 0.3736 0.5077 0.3103 ( 2684 PWs) bands (ev):
-5.3164 -5.3164 -5.1215 -5.1215 2.5072 2.5072 2.8492 2.8492
3.8286 3.8286 4.3803 4.3803 4.9577 4.9577 5.3577 5.3577
8.8519 8.8519 9.8144 9.8144 9.9567 9.9567 12.3763 12.3763
k = 0.3678 0.5176 0.3103 ( 2684 PWs) bands (ev):
-5.2984 -5.2984 -5.1326 -5.1326 2.5633 2.5633 2.8421 2.8421
3.7546 3.7546 4.4032 4.4032 4.9655 4.9655 5.2957 5.2957
8.9185 8.9185 9.7720 9.7720 9.9258 9.9258 12.4565 12.4565
k = 0.3621 0.5276 0.3103 ( 2684 PWs) bands (ev):
-5.2809 -5.2809 -5.1438 -5.1438 2.6172 2.6172 2.8359 2.8359
3.6842 3.6842 4.4260 4.4260 4.9757 4.9757 5.2373 5.2373
8.9809 8.9809 9.7341 9.7341 9.8945 9.8945 12.5417 12.5417
k = 0.3563 0.5375 0.3103 ( 2688 PWs) bands (ev):
-5.2641 -5.2641 -5.1551 -5.1551 2.6670 2.6670 2.8308 2.8308
3.6198 3.6198 4.4477 4.4477 4.9874 4.9874 5.1841 5.1841
9.0370 9.0370 9.7029 9.7029 9.8630 9.8630 12.6311 12.6311
k = 0.3506 0.5475 0.3103 ( 2684 PWs) bands (ev):
-5.2482 -5.2482 -5.1665 -5.1665 2.7098 2.7098 2.8274 2.8274
3.5643 3.5643 4.4670 4.4670 4.9995 4.9995 5.1376 5.1376
9.0841 9.0841 9.6811 9.6811 9.8321 9.8321 12.7234 12.7234
k = 0.3448 0.5574 0.3103 ( 2692 PWs) bands (ev):
-5.2337 -5.2337 -5.1778 -5.1778 2.7418 2.7418 2.8270 2.8270
3.5209 3.5209 4.4825 4.4825 5.0107 5.0107 5.1004 5.1004
9.1192 9.1192 9.6711 9.6711 9.8027 9.8027 12.8175 12.8175
k = 0.3391 0.5674 0.3103 ( 2688 PWs) bands (ev):
-5.2214 -5.2214 -5.1880 -5.1880 2.7597 2.7597 2.8297 2.8297
3.4932 3.4932 4.4927 4.4927 5.0186 5.0186 5.0761 5.0761
9.1400 9.1400 9.6726 9.6726 9.7777 9.7777 12.9122 12.9122
k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev):
-5.2153 -5.2153 -5.1933 -5.1933 2.7645 2.7645 2.8320 2.8320
3.4836 3.4836 4.4963 4.4963 5.0207 5.0207 5.0683 5.0683
9.1465 9.1465 9.6771 9.6771 9.7657 9.7657 13.0033 13.0033
k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev):
-5.2153 -5.2153 -5.1933 -5.1933 2.7645 2.7645 2.8320 2.8320
3.4836 3.4836 4.4963 4.4963 5.0207 5.0207 5.0683 5.0683
9.1465 9.1465 9.6771 9.6771 9.7657 9.7657 13.0033 13.0033
k = 0.3276 0.5674 0.3103 ( 2688 PWs) bands (ev):
-5.2209 -5.2209 -5.1885 -5.1885 2.7610 2.7610 2.8286 2.8286
3.4930 3.4930 4.4927 4.4927 5.0215 5.0215 5.0731 5.0731
9.1411 9.1411 9.6682 9.6682 9.7810 9.7810 12.9133 12.9133
k = 0.3218 0.5574 0.3103 ( 2684 PWs) bands (ev):
-5.2314 -5.2314 -5.1804 -5.1804 2.7517 2.7517 2.8188 2.8188
3.5194 3.5194 4.4825 4.4825 5.0274 5.0274 5.0834 5.0834
9.1275 9.1275 9.6462 9.6462 9.8194 9.8194 12.8213 12.8213
k = 0.3161 0.5475 0.3103 ( 2692 PWs) bands (ev):
-5.2430 -5.2430 -5.1729 -5.1729 2.7368 2.7368 2.8057 2.8057
3.5596 3.5596 4.4673 4.4673 5.0389 5.0389 5.0970 5.0970
9.1089 9.1089 9.6195 9.6195 9.8691 9.8691 12.7306 12.7306
k = 0.3103 0.5375 0.3103 ( 2696 PWs) bands (ev):
-5.2550 -5.2550 -5.1669 -5.1669 2.7166 2.7166 2.7925 2.7925
3.6099 3.6099 4.4491 4.4491 5.0521 5.0521 5.1160 5.1160
9.0882 9.0882 9.5914 9.5914 9.9237 9.9237 12.6419 12.6419
k = 0.3046 0.5276 0.3103 ( 2692 PWs) bands (ev):
-5.2671 -5.2671 -5.1628 -5.1628 2.6929 2.6929 2.7806 2.7806
3.6671 3.6671 4.4298 4.4298 5.0624 5.0624 5.1427 5.1427
9.0671 9.0671 9.5631 9.5631 9.9799 9.9799 12.5560 12.5560
k = 0.2989 0.5176 0.3103 ( 2688 PWs) bands (ev):
-5.2793 -5.2793 -5.1607 -5.1607 2.6679 2.6679 2.7697 2.7697
3.7290 3.7290 4.4113 4.4113 5.0677 5.0677 5.1775 5.1775
9.0469 9.0469 9.5350 9.5350 10.0354 10.0354 12.4735 12.4735
k = 0.2931 0.5077 0.3103 ( 2686 PWs) bands (ev):
-5.2914 -5.2914 -5.1608 -5.1608 2.6439 2.6439 2.7592 2.7592
3.7936 3.7936 4.3949 4.3949 5.0685 5.0685 5.2186 5.2186
9.0285 9.0285 9.5074 9.5074 10.0885 10.0885 12.3953 12.3953
k = 0.2874 0.4977 0.3103 ( 2688 PWs) bands (ev):
-5.3035 -5.3035 -5.1631 -5.1631 2.6224 2.6224 2.7488 2.7488
3.8598 3.8598 4.3817 4.3817 5.0653 5.0653 5.2645 5.2645
9.0123 9.0123 9.4803 9.4803 10.1380 10.1380 12.3223 12.3223
k = 0.2816 0.4878 0.3103 ( 2688 PWs) bands (ev):
-5.3155 -5.3155 -5.1678 -5.1678 2.6045 2.6045 2.7382 2.7382
3.9263 3.9263 4.3723 4.3723 5.0586 5.0586 5.3138 5.3138
8.9985 8.9985 9.4538 9.4538 10.1828 10.1828 12.2550 12.2550
k = 0.2759 0.4778 0.3103 ( 2684 PWs) bands (ev):
-5.3274 -5.3274 -5.1749 -5.1749 2.5909 2.5909 2.7273 2.7273
3.9924 3.9924 4.3675 4.3675 5.0485 5.0485 5.3658 5.3658
8.9873 8.9873 9.4279 9.4279 10.2222 10.2222 12.1941 12.1941
k = 0.2701 0.4679 0.3103 ( 2696 PWs) bands (ev):
-5.3392 -5.3392 -5.1845 -5.1845 2.5821 2.5821 2.7163 2.7163
4.0572 4.0572 4.3677 4.3677 5.0353 5.0353 5.4199 5.4199
8.9785 8.9785 9.4027 9.4027 10.2558 10.2558 12.1399 12.1399
k = 0.2644 0.4579 0.3103 ( 2696 PWs) bands (ev):
-5.3509 -5.3509 -5.1965 -5.1965 2.5781 2.5781 2.7051 2.7051
4.1200 4.1200 4.3731 4.3731 5.0192 5.0192 5.4757 5.4757
8.9720 8.9720 9.3782 9.3782 10.2833 10.2833 12.0928 12.0928
k = 0.2586 0.4479 0.3103 ( 2696 PWs) bands (ev):
-5.3624 -5.3624 -5.2109 -5.2109 2.5791 2.5791 2.6944 2.6944
4.1799 4.1799 4.3841 4.3841 5.0004 5.0004 5.5326 5.5326
8.9673 8.9673 9.3545 9.3545 10.3050 10.3050 12.0523 12.0523
k = 0.2529 0.4380 0.3103 ( 2700 PWs) bands (ev):
-5.3738 -5.3738 -5.2278 -5.2278 2.5848 2.5848 2.6845 2.6845
4.2361 4.2361 4.4008 4.4008 4.9794 4.9794 5.5904 5.5904
8.9642 8.9642 9.3316 9.3316 10.3216 10.3216 12.0183 12.0183
k = 0.2471 0.4280 0.3103 ( 2704 PWs) bands (ev):
-5.3850 -5.3850 -5.2471 -5.2471 2.5941 2.5941 2.6769 2.6769
4.2881 4.2881 4.4231 4.4231 4.9567 4.9567 5.6486 5.6486
8.9619 8.9619 9.3095 9.3095 10.3341 10.3341 11.9898 11.9898
k = 0.2414 0.4181 0.3103 ( 2700 PWs) bands (ev):
-5.3960 -5.3960 -5.2686 -5.2686 2.6046 2.6046 2.6742 2.6742
4.3355 4.3355 4.4504 4.4504 4.9329 4.9329 5.7069 5.7069
8.9601 8.9601 9.2884 9.2884 10.3437 10.3437 11.9661 11.9661
k = 0.2356 0.4081 0.3103 ( 2696 PWs) bands (ev):
-5.4069 -5.4069 -5.2924 -5.2924 2.6115 2.6115 2.6815 2.6815
4.3789 4.3789 4.4809 4.4809 4.9091 4.9091 5.7649 5.7649
8.9581 8.9581 9.2683 9.2683 10.3519 10.3519 11.9460 11.9460
k = 0.2299 0.3982 0.3103 ( 2700 PWs) bands (ev):
-5.4177 -5.4177 -5.3183 -5.3183 2.6120 2.6120 2.7015 2.7015
4.4190 4.4190 4.5123 4.5123 4.8867 4.8867 5.8223 5.8223
8.9554 8.9554 9.2493 9.2493 10.3601 10.3601 11.9286 11.9286
k = 0.2241 0.3882 0.3103 ( 2700 PWs) bands (ev):
-5.4283 -5.4283 -5.3461 -5.3461 2.6086 2.6086 2.7319 2.7319
4.4558 4.4558 4.5424 4.5424 4.8676 4.8676 5.8787 5.8787
8.9516 8.9516 9.2316 9.2316 10.3696 10.3696 11.9131 11.9131
k = 0.2184 0.3783 0.3103 ( 2702 PWs) bands (ev):
-5.4389 -5.4389 -5.3757 -5.3757 2.6043 2.6043 2.7698 2.7698
4.4868 4.4868 4.5714 4.5714 4.8544 4.8544 5.9335 5.9335
8.9464 8.9464 9.2153 9.2153 10.3816 10.3816 11.8985 11.8985
k = 0.2126 0.3683 0.3103 ( 2698 PWs) bands (ev):
-5.4497 -5.4497 -5.4066 -5.4066 2.6005 2.6005 2.8138 2.8138
4.5059 4.5059 4.6028 4.6028 4.8493 4.8493 5.9865 5.9865
8.9396 8.9396 9.2005 9.2005 10.3968 10.3968 11.8845 11.8845
k = 0.2069 0.3584 0.3103 ( 2686 PWs) bands (ev):
-5.4620 -5.4620 -5.4374 -5.4374 2.5980 2.5980 2.8629 2.8629
4.5085 4.5085 4.6406 4.6406 4.8534 4.8534 6.0370 6.0370
8.9311 8.9311 9.1873 9.1873 10.4158 10.4158 11.8707 11.8707
k = 0.2011 0.3484 0.3103 ( 2678 PWs) bands (ev):
-5.4830 -5.4830 -5.4608 -5.4608 2.5972 2.5972 2.9164 2.9164
4.4963 4.4963 4.6840 4.6840 4.8657 4.8657 6.0847 6.0847
8.9211 8.9211 9.1759 9.1759 10.4387 10.4387 11.8569 11.8569
k = 0.1954 0.3384 0.3103 ( 2678 PWs) bands (ev):
-5.5156 -5.5156 -5.4737 -5.4737 2.5986 2.5986 2.9739 2.9739
4.4737 4.4737 4.7302 4.7302 4.8850 4.8850 6.1290 6.1290
8.9097 8.9097 9.1664 9.1664 10.4653 10.4653 11.8435 11.8435
k = 0.1897 0.3285 0.3103 ( 2686 PWs) bands (ev):
-5.5518 -5.5518 -5.4839 -5.4839 2.6023 2.6023 3.0346 3.0346
4.4444 4.4444 4.7762 4.7762 4.9110 4.9110 6.1694 6.1694
8.8973 8.8973 9.1590 9.1590 10.4950 10.4950 11.8306 11.8306
k = 0.1839 0.3185 0.3103 ( 2682 PWs) bands (ev):
-5.5895 -5.5895 -5.4933 -5.4933 2.6085 2.6085 3.0978 3.0978
4.4112 4.4112 4.8182 4.8182 4.9453 4.9453 6.2055 6.2055
8.8840 8.8840 9.1535 9.1535 10.5272 10.5272 11.8188 11.8188
k = 0.1782 0.3086 0.3103 ( 2688 PWs) bands (ev):
-5.6281 -5.6281 -5.5023 -5.5023 2.6175 2.6175 3.1627 3.1627
4.3761 4.3761 4.8534 4.8534 4.9896 4.9896 6.2367 6.2367
8.8703 8.8703 9.1500 9.1500 10.5606 10.5606 11.8088 11.8088
k = 0.1724 0.2986 0.3103 ( 2684 PWs) bands (ev):
-5.6675 -5.6675 -5.5111 -5.5111 2.6292 2.6292 3.2284 3.2284
4.3403 4.3403 4.8816 4.8816 5.0437 5.0437 6.2626 6.2626
8.8564 8.8564 9.1484 9.1484 10.5940 10.5940 11.8015 11.8015
k = 0.1667 0.2887 0.3103 ( 2682 PWs) bands (ev):
-5.7074 -5.7074 -5.5196 -5.5196 2.6439 2.6439 3.2936 3.2936
4.3051 4.3051 4.9051 4.9051 5.1053 5.1053 6.2829 6.2829
8.8425 8.8425 9.1482 9.1482 10.6259 10.6259 11.7975 11.7975
k = 0.1609 0.2787 0.3103 ( 2678 PWs) bands (ev):
-5.7475 -5.7475 -5.5278 -5.5278 2.6616 2.6616 3.3567 3.3567
4.2717 4.2717 4.9265 4.9265 5.1722 5.1722 6.2973 6.2973
8.8288 8.8288 9.1492 9.1492 10.6549 10.6549 11.7890 11.7890
k = 0.1552 0.2688 0.3103 ( 2678 PWs) bands (ev):
-5.7878 -5.7878 -5.5358 -5.5358 2.6824 2.6824 3.4161 3.4161
4.2412 4.2412 4.9478 4.9478 5.2432 5.2432 6.3054 6.3054
8.8154 8.8154 9.1507 9.1507 10.6792 10.6792 11.7223 11.7223
k = 0.1494 0.2588 0.3103 ( 2686 PWs) bands (ev):
-5.8280 -5.8280 -5.5436 -5.5436 2.7064 2.7064 3.4696 3.4696
4.2148 4.2148 4.9710 4.9710 5.3172 5.3172 6.3072 6.3072
8.8024 8.8024 9.1519 9.1519 10.6974 10.6974 11.6565 11.6565
k = 0.1437 0.2489 0.3103 ( 2682 PWs) bands (ev):
-5.8680 -5.8680 -5.5512 -5.5512 2.7335 2.7335 3.5149 3.5149
4.1937 4.1937 4.9976 4.9976 5.3939 5.3939 6.3025 6.3025
8.7897 8.7897 9.1519 9.1519 10.7084 10.7084 11.5988 11.5988
k = 0.1379 0.2389 0.3103 ( 2684 PWs) bands (ev):
-5.9077 -5.9077 -5.5586 -5.5586 2.7639 2.7639 3.5501 3.5501
4.1787 4.1787 5.0294 5.0294 5.4727 5.4727 6.2916 6.2916
8.7774 8.7774 9.1499 9.1499 10.7112 10.7112 11.5506 11.5506
k = 0.1322 0.2289 0.3103 ( 2688 PWs) bands (ev):
-5.9468 -5.9468 -5.5657 -5.5657 2.7974 2.7974 3.5736 3.5736
4.1701 4.1701 5.0680 5.0680 5.5533 5.5533 6.2746 6.2746
8.7654 8.7654 9.1448 9.1448 10.7055 10.7055 11.5131 11.5131
k = 0.1264 0.2190 0.3103 ( 2688 PWs) bands (ev):
-5.9853 -5.9853 -5.5726 -5.5726 2.8342 2.8342 3.5852 3.5852
4.1670 4.1670 5.1148 5.1148 5.6352 5.6352 6.2519 6.2519
8.7534 8.7534 9.1356 9.1356 10.6913 10.6913 11.4872 11.4872
k = 0.1207 0.2090 0.3103 ( 2688 PWs) bands (ev):
-6.0231 -6.0231 -5.5793 -5.5793 2.8741 2.8741 3.5859 3.5859
4.1678 4.1678 5.1707 5.1707 5.7177 5.7177 6.2242 6.2242
8.7415 8.7415 9.1216 9.1216 10.6690 10.6690 11.4736 11.4736
k = 0.1149 0.1991 0.3103 ( 2684 PWs) bands (ev):
-6.0599 -6.0599 -5.5858 -5.5858 2.9170 2.9170 3.5777 3.5777
4.1702 4.1702 5.2360 5.2360 5.7999 5.7999 6.1929 6.1929
8.7294 8.7294 9.1021 9.1021 10.6391 10.6391 11.4729 11.4729
k = 0.1092 0.1891 0.3103 ( 2684 PWs) bands (ev):
-6.0956 -6.0956 -5.5920 -5.5920 2.9630 2.9630 3.5628 3.5628
4.1724 4.1724 5.3104 5.3104 5.8789 5.8789 6.1611 6.1611
8.7169 8.7169 9.0769 9.0769 10.6022 10.6022 11.4852 11.4852
k = 0.1034 0.1792 0.3103 ( 2680 PWs) bands (ev):
-6.1302 -6.1302 -5.5979 -5.5979 3.0119 3.0119 3.5431 3.5431
4.1731 4.1731 5.3927 5.3927 5.9457 5.9457 6.1386 6.1386
8.7039 8.7039 9.0459 9.0459 10.5591 10.5591 11.5101 11.5101
k = 0.0977 0.1692 0.3103 ( 2688 PWs) bands (ev):
-6.1636 -6.1636 -5.6036 -5.6036 3.0634 3.0634 3.5205 3.5205
4.1716 4.1716 5.4809 5.4809 5.9755 5.9755 6.1515 6.1515
8.6902 8.6902 9.0093 9.0093 10.5105 10.5105 11.5471 11.5471
k = 0.0920 0.1593 0.3103 ( 2688 PWs) bands (ev):
-6.1956 -6.1956 -5.6090 -5.6090 3.1173 3.1173 3.4965 3.4965
4.1678 4.1678 5.5706 5.5706 5.9610 5.9610 6.2105 6.2105
8.6754 8.6754 8.9676 8.9676 10.4569 10.4569 11.5955 11.5955
k = 0.0862 0.1493 0.3103 ( 2688 PWs) bands (ev):
-6.2261 -6.2261 -5.6142 -5.6142 3.1731 3.1731 3.4724 3.4724
4.1618 4.1618 5.6514 5.6514 5.9376 5.9376 6.2897 6.2897
8.6594 8.6594 8.9215 8.9215 10.3991 10.3991 11.6541 11.6541
k = 0.0805 0.1394 0.3103 ( 2688 PWs) bands (ev):
-6.2551 -6.2551 -5.6191 -5.6191 3.2296 3.2296 3.4499 3.4499
4.1542 4.1542 5.6961 5.6961 5.9451 5.9451 6.3757 6.3757
8.6417 8.6417 8.8715 8.8715 10.3378 10.3378 11.7218 11.7218
k = 0.0747 0.1294 0.3103 ( 2690 PWs) bands (ev):
-6.2824 -6.2824 -5.6237 -5.6237 3.2836 3.2836 3.4325 3.4325
4.1453 4.1453 5.6825 5.6825 6.0086 6.0086 6.4644 6.4644
8.6221 8.6221 8.8183 8.8183 10.2736 10.2736 11.7975 11.7975
k = 0.0690 0.1195 0.3103 ( 2696 PWs) bands (ev):
-6.3080 -6.3080 -5.6279 -5.6279 3.3240 3.3240 3.4317 3.4317
4.1356 4.1356 5.6335 5.6335 6.1061 6.1061 6.5542 6.5542
8.6002 8.6002 8.7629 8.7629 10.2075 10.2075 11.8798 11.8798
k = 0.0632 0.1095 0.3103 ( 2696 PWs) bands (ev):
-6.3318 -6.3318 -5.6319 -5.6319 3.3331 3.3331 3.4649 3.4649
4.1255 4.1255 5.5701 5.5701 6.2164 6.2164 6.6444 6.6444
8.5755 8.5755 8.7058 8.7058 10.1403 10.1403 11.9675 11.9675
k = 0.0575 0.0995 0.3103 ( 2696 PWs) bands (ev):
-6.3538 -6.3538 -5.6356 -5.6356 3.3220 3.3220 3.5211 3.5211
4.1154 4.1154 5.5001 5.5001 6.3312 6.3312 6.7346 6.7346
8.5474 8.5474 8.6479 8.6479 10.0730 10.0730 12.0595 12.0595
k = 0.0517 0.0896 0.3103 ( 2692 PWs) bands (ev):
-6.3739 -6.3739 -5.6389 -5.6389 3.3058 3.3058 3.5849 3.5849
4.1057 4.1057 5.4266 5.4266 6.4469 6.4469 6.8244 6.8244
8.5154 8.5154 8.5900 8.5900 10.0068 10.0068 12.1546 12.1546
k = 0.0460 0.0796 0.3103 ( 2688 PWs) bands (ev):
-6.3920 -6.3920 -5.6419 -5.6419 3.2890 3.2890 3.6511 3.6511
4.0969 4.0969 5.3516 5.3516 6.5608 6.5608 6.9136 6.9136
8.4788 8.4788 8.5331 8.5331 9.9429 9.9429 12.2515 12.2515
k = 0.0402 0.0697 0.3103 ( 2684 PWs) bands (ev):
-6.4081 -6.4081 -5.6446 -5.6446 3.2732 3.2732 3.7175 3.7175
4.0892 4.0892 5.2765 5.2765 6.6706 6.6706 7.0018 7.0018
8.4374 8.4374 8.4782 8.4782 9.8825 9.8825 12.3490 12.3490
k = 0.0345 0.0597 0.3103 ( 2684 PWs) bands (ev):
-6.4221 -6.4221 -5.6470 -5.6470 3.2589 3.2589 3.7822 3.7822
4.0833 4.0833 5.2028 5.2028 6.7738 6.7738 7.0885 7.0885
8.3920 8.3920 8.4255 8.4255 9.8272 9.8272 12.4457 12.4457
k = 0.0287 0.0498 0.3103 ( 2684 PWs) bands (ev):
-6.4340 -6.4340 -5.6489 -5.6489 3.2465 3.2465 3.8429 3.8429
4.0800 4.0800 5.1323 5.1323 6.8678 6.8678 7.1728 7.1728
8.3454 8.3454 8.3743 8.3743 9.7780 9.7780 12.5400 12.5400
k = 0.0230 0.0398 0.3103 ( 2680 PWs) bands (ev):
-6.4438 -6.4438 -5.6506 -5.6506 3.2362 3.2362 3.8966 3.8966
4.0803 4.0803 5.0672 5.0672 6.9500 6.9500 7.2529 7.2529
8.3010 8.3010 8.3242 8.3242 9.7362 9.7362 12.6294 12.6294
k = 0.0172 0.0299 0.3103 ( 2680 PWs) bands (ev):
-6.4514 -6.4514 -5.6518 -5.6518 3.2281 3.2281 3.9393 3.9393
4.0857 4.0857 5.0103 5.0103 7.0176 7.0176 7.3255 7.3255
8.2619 8.2619 8.2769 8.2769 9.7027 9.7027 12.7095 12.7095
k = 0.0115 0.0199 0.3103 ( 2672 PWs) bands (ev):
-6.4569 -6.4569 -5.6528 -5.6528 3.2222 3.2222 3.9675 3.9675
4.0962 4.0962 4.9652 4.9652 7.0683 7.0683 7.3854 7.3854
8.2300 8.2300 8.2373 8.2373 9.6783 9.6783 12.7728 12.7729
k = 0.0057 0.0100 0.3103 ( 2660 PWs) bands (ev):
-6.4602 -6.4602 -5.6533 -5.6533 3.2187 3.2187 3.9820 3.9820
4.1072 4.1072 4.9357 4.9357 7.0997 7.0997 7.4259 7.4259
8.2047 8.2047 8.2143 8.2143 9.6635 9.6635 12.8112 12.8112
k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev):
-6.4613 -6.4613 -5.6535 -5.6535 3.2175 3.2175 3.9862 3.9862
4.1119 4.1119 4.9255 4.9255 7.1104 7.1104 7.4404 7.4404
8.1946 8.1946 8.2072 8.2072 9.6585 9.6585 12.8234 12.8234
k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev):
-5.5872 -5.5872 -4.9871 -4.9871 1.7478 1.7478 3.0026 3.0026
4.0786 4.0786 4.3693 4.3693 6.1021 6.1021 6.4609 6.4609
7.4637 7.4637 10.0900 10.0900 10.5549 10.5549 12.4494 12.4494
k = 0.5000 0.2887 0.2988 ( 2700 PWs) bands (ev):
-5.5869 -5.5869 -4.9876 -4.9876 1.7484 1.7484 3.0038 3.0038
4.0792 4.0792 4.3692 4.3692 6.0993 6.0993 6.4559 6.4559
7.4669 7.4669 10.0901 10.0901 10.5550 10.5550 12.4520 12.4520
k = 0.5000 0.2887 0.2873 ( 2704 PWs) bands (ev):
-5.5860 -5.5860 -4.9890 -4.9890 1.7502 1.7502 3.0076 3.0076
4.0810 4.0810 4.3689 4.3689 6.0911 6.0911 6.4411 6.4411
7.4761 7.4761 10.0902 10.0902 10.5552 10.5552 12.4597 12.4597
k = 0.5000 0.2887 0.2758 ( 2702 PWs) bands (ev):
-5.5844 -5.5844 -4.9912 -4.9912 1.7532 1.7532 3.0140 3.0140
4.0840 4.0840 4.3683 4.3683 6.0770 6.0770 6.4178 6.4178
7.4907 7.4907 10.0905 10.0905 10.5556 10.5556 12.4726 12.4726
k = 0.5000 0.2887 0.2643 ( 2694 PWs) bands (ev):
-5.5822 -5.5822 -4.9944 -4.9944 1.7572 1.7572 3.0229 3.0229
4.0881 4.0881 4.3675 4.3675 6.0566 6.0566 6.3876 6.3876
7.5095 7.5095 10.0908 10.0908 10.5562 10.5562 12.4903 12.4903
k = 0.5000 0.2887 0.2528 ( 2698 PWs) bands (ev):
-5.5795 -5.5795 -4.9984 -4.9984 1.7623 1.7623 3.0346 3.0346
4.0933 4.0933 4.3665 4.3665 6.0295 6.0295 6.3526 6.3526
7.5314 7.5314 10.0912 10.0912 10.5570 10.5570 12.5082 12.5082
k = 0.5000 0.2887 0.2413 ( 2690 PWs) bands (ev):
-5.5761 -5.5761 -5.0032 -5.0032 1.7682 1.7682 3.0489 3.0489
4.0997 4.0997 4.3653 4.3653 5.9950 5.9950 6.3149 6.3149
7.5552 7.5552 10.0917 10.0917 10.5578 10.5578 12.5175 12.5175
k = 0.5000 0.2887 0.2298 ( 2686 PWs) bands (ev):
-5.5722 -5.5722 -5.0088 -5.0088 1.7750 1.7750 3.0660 3.0660
4.1070 4.1070 4.3639 4.3639 5.9526 5.9526 6.2763 6.2763
7.5800 7.5800 10.0923 10.0923 10.5588 10.5588 12.5286 12.5286
k = 0.5000 0.2887 0.2183 ( 2686 PWs) bands (ev):
-5.5677 -5.5677 -5.0151 -5.0151 1.7824 1.7824 3.0860 3.0860
4.1152 4.1152 4.3623 4.3623 5.9023 5.9023 6.2382 6.2382
7.6049 7.6049 10.0929 10.0929 10.5599 10.5599 12.5415 12.5415
k = 0.5000 0.2887 0.2068 ( 2688 PWs) bands (ev):
-5.5627 -5.5627 -5.0221 -5.0221 1.7903 1.7903 3.1089 3.1089
4.1242 4.1242 4.3605 4.3605 5.8446 5.8446 6.2015 6.2015
7.6293 7.6293 10.0935 10.0935 10.5610 10.5610 12.5562 12.5562
k = 0.5000 0.2887 0.1953 ( 2688 PWs) bands (ev):
-5.5573 -5.5573 -5.0297 -5.0297 1.7986 1.7986 3.1348 3.1348
4.1339 4.1339 4.3585 4.3585 5.7804 5.7804 6.1663 6.1663
7.6526 7.6526 10.0942 10.0942 10.5622 10.5622 12.5726 12.5726
k = 0.5000 0.2887 0.1839 ( 2684 PWs) bands (ev):
-5.5513 -5.5513 -5.0379 -5.0379 1.8071 1.8071 3.1638 3.1638
4.1442 4.1442 4.3562 4.3562 5.7108 5.7108 6.1326 6.1326
7.6746 7.6746 10.0948 10.0948 10.5635 10.5635 12.5905 12.5905
k = 0.5000 0.2887 0.1724 ( 2688 PWs) bands (ev):
-5.5450 -5.5450 -5.0466 -5.0466 1.8157 1.8157 3.1959 3.1959
4.1549 4.1549 4.3537 4.3537 5.6369 5.6369 6.1002 6.1002
7.6951 7.6951 10.0955 10.0955 10.5647 10.5647 12.6096 12.6096
k = 0.5000 0.2887 0.1609 ( 2692 PWs) bands (ev):
-5.5383 -5.5383 -5.0557 -5.0557 1.8243 1.8243 3.2311 3.2311
4.1657 4.1657 4.3510 4.3510 5.5599 5.5599 6.0689 6.0689
7.7138 7.7138 10.0962 10.0962 10.5660 10.5660 12.6297 12.6297
k = 0.5000 0.2887 0.1494 ( 2698 PWs) bands (ev):
-5.5313 -5.5313 -5.0650 -5.0650 1.8326 1.8326 3.2693 3.2693
4.1764 4.1764 4.3481 4.3481 5.4810 5.4810 6.0388 6.0388
7.7306 7.7306 10.0968 10.0968 10.5672 10.5672 12.6503 12.6503
k = 0.5000 0.2887 0.1379 ( 2690 PWs) bands (ev):
-5.5241 -5.5241 -5.0746 -5.0746 1.8406 1.8406 3.3107 3.3107
4.1867 4.1867 4.3450 4.3450 5.4010 5.4010 6.0096 6.0096
7.7457 7.7457 10.0974 10.0974 10.5684 10.5684 12.6711 12.6711
k = 0.5000 0.2887 0.1264 ( 2690 PWs) bands (ev):
-5.5168 -5.5168 -5.0843 -5.0843 1.8483 1.8483 3.3550 3.3550
4.1961 4.1961 4.3417 4.3417 5.3210 5.3210 5.9817 5.9817
7.7590 7.7590 10.0980 10.0980 10.5695 10.5695 12.6914 12.6914
k = 0.5000 0.2887 0.1149 ( 2692 PWs) bands (ev):
-5.5094 -5.5094 -5.0939 -5.0939 1.8554 1.8554 3.4021 3.4021
4.2040 4.2040 4.3384 4.3384 5.2419 5.2419 5.9550 5.9550
7.7706 7.7706 10.0985 10.0985 10.5706 10.5706 12.7109 12.7109
k = 0.5000 0.2887 0.1034 ( 2692 PWs) bands (ev):
-5.5020 -5.5020 -5.1034 -5.1034 1.8620 1.8620 3.4519 3.4519
4.2095 4.2095 4.3354 4.3354 5.1647 5.1647 5.9299 5.9299
7.7806 7.7806 10.0990 10.0990 10.5715 10.5715 12.7292 12.7292
k = 0.5000 0.2887 0.0919 ( 2684 PWs) bands (ev):
-5.4948 -5.4948 -5.1126 -5.1126 1.8680 1.8680 3.5041 3.5041
4.2116 4.2116 4.3330 4.3330 5.0906 5.0906 5.9065 5.9065
7.7892 7.7892 10.0994 10.0994 10.5724 10.5724 12.7458 12.7458
k = 0.5000 0.2887 0.0804 ( 2680 PWs) bands (ev):
-5.4879 -5.4879 -5.1214 -5.1214 1.8733 1.8733 3.5584 3.5584
4.2090 4.2090 4.3316 4.3316 5.0207 5.0207 5.8850 5.8850
7.7963 7.7963 10.0998 10.0998 10.5732 10.5732 12.7605 12.7605
k = 0.5000 0.2887 0.0689 ( 2682 PWs) bands (ev):
-5.4814 -5.4814 -5.1295 -5.1295 1.8780 1.8780 3.6142 3.6142
4.2006 4.2006 4.3317 4.3317 4.9564 4.9564 5.8657 5.8657
7.8022 7.8022 10.1002 10.1002 10.5739 10.5739 12.7731 12.7731
k = 0.5000 0.2887 0.0575 ( 2686 PWs) bands (ev):
-5.4755 -5.4755 -5.1368 -5.1368 1.8820 1.8820 3.6710 3.6710
4.1857 4.1857 4.3329 4.3329 4.8991 4.8991 5.8489 5.8489
7.8070 7.8070 10.1005 10.1005 10.5744 10.5744 12.7837 12.7837
k = 0.5000 0.2887 0.0460 ( 2684 PWs) bands (ev):
-5.4704 -5.4704 -5.1431 -5.1431 1.8852 1.8852 3.7278 3.7278
4.1640 4.1640 4.3351 4.3351 4.8504 4.8504 5.8348 5.8348
7.8107 7.8107 10.1007 10.1007 10.5749 10.5749 12.7922 12.7922
k = 0.5000 0.2887 0.0345 ( 2686 PWs) bands (ev):
-5.4662 -5.4662 -5.1482 -5.1482 1.8877 1.8877 3.7832 3.7832
4.1365 4.1365 4.3374 4.3374 4.8114 4.8114 5.8236 5.8236
7.8135 7.8135 10.1009 10.1009 10.5753 10.5753 12.7986 12.7986
k = 0.5000 0.2887 0.0230 ( 2686 PWs) bands (ev):
-5.4630 -5.4630 -5.1520 -5.1520 1.8896 1.8896 3.8343 3.8343
4.1053 4.1053 4.3395 4.3395 4.7831 4.7831 5.8155 5.8155
7.8154 7.8154 10.1010 10.1010 10.5755 10.5755 12.8031 12.8031
k = 0.5000 0.2887 0.0115 ( 2682 PWs) bands (ev):
-5.4611 -5.4611 -5.1543 -5.1543 1.8906 1.8906 3.8751 3.8751
4.0765 4.0765 4.3409 4.3409 4.7660 4.7660 5.8106 5.8106
7.8166 7.8166 10.1011 10.1011 10.5757 10.5757 12.8058 12.8058
k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev):
-5.4605 -5.4605 -5.1551 -5.1551 1.8910 1.8910 3.8924 3.8924
4.0633 4.0633 4.3414 4.3414 4.7603 4.7603 5.8089 5.8089
7.8169 7.8169 10.1011 10.1011 10.5758 10.5758 12.8067 12.8067
k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev):
-5.2144 -5.2144 -5.1913 -5.1913 2.9506 2.9506 2.9691 2.9691
3.0883 3.0883 4.5648 4.5648 4.5924 4.5924 5.3682 5.3682
9.0395 9.0395 10.2825 10.2825 10.3856 10.3856 11.9781 11.9781
k = 0.3333 0.5774 0.0115 ( 2709 PWs) bands (ev):
-5.2144 -5.2144 -5.1913 -5.1913 2.9518 2.9518 2.9683 2.9683
3.0873 3.0873 4.5666 4.5666 4.5940 4.5940 5.3658 5.3658
9.0399 9.0399 10.2799 10.2799 10.3828 10.3828 11.9818 11.9818
k = 0.3333 0.5774 0.0230 ( 2715 PWs) bands (ev):
-5.2144 -5.2144 -5.1913 -5.1913 2.9553 2.9553 2.9658 2.9658
3.0841 3.0841 4.5719 4.5719 4.5986 4.5986 5.3586 5.3586
9.0412 9.0412 10.2720 10.2720 10.3746 10.3746 11.9926 11.9926
k = 0.3333 0.5774 0.0345 ( 2697 PWs) bands (ev):
-5.2145 -5.2145 -5.1913 -5.1913 2.9612 2.9612 2.9617 2.9617
3.0790 3.0790 4.5807 4.5807 4.6062 4.6062 5.3468 5.3468
9.0432 9.0432 10.2592 10.2592 10.3611 10.3611 12.0104 12.0104
k = 0.3333 0.5774 0.0460 ( 2691 PWs) bands (ev):
-5.2145 -5.2145 -5.1914 -5.1914 2.9561 2.9561 2.9693 2.9693
3.0721 3.0721 4.5928 4.5928 4.6166 4.6166 5.3304 5.3304
9.0461 9.0461 10.2417 10.2417 10.3429 10.3429 12.0347 12.0347
k = 0.3333 0.5774 0.0575 ( 2706 PWs) bands (ev):
-5.2145 -5.2145 -5.1914 -5.1914 2.9491 2.9491 2.9795 2.9795
3.0637 3.0637 4.6078 4.6078 4.6297 4.6297 5.3097 5.3097
9.0496 9.0496 10.2201 10.2201 10.3204 10.3204 12.0649 12.0649
k = 0.3333 0.5774 0.0689 ( 2706 PWs) bands (ev):
-5.2145 -5.2145 -5.1915 -5.1915 2.9409 2.9409 2.9913 2.9913
3.0544 3.0544 4.6256 4.6256 4.6453 4.6453 5.2849 5.2849
9.0537 9.0537 10.1949 10.1949 10.2943 10.2943 12.1005 12.1005
k = 0.3333 0.5774 0.0804 ( 2691 PWs) bands (ev):
-5.2146 -5.2146 -5.1916 -5.1916 2.9316 2.9316 3.0036 3.0036
3.0456 3.0456 4.6457 4.6457 4.6630 4.6630 5.2562 5.2562
9.0584 9.0584 10.1668 10.1668 10.2652 10.2652 12.1409 12.1409
k = 0.3333 0.5774 0.0919 ( 2697 PWs) bands (ev):
-5.2146 -5.2146 -5.1917 -5.1917 2.9214 2.9214 3.0107 3.0107
3.0431 3.0431 4.6678 4.6678 4.6827 4.6827 5.2241 5.2241
9.0636 9.0636 10.1362 10.1362 10.2336 10.2336 12.1854 12.1854
k = 0.3333 0.5774 0.1034 ( 2697 PWs) bands (ev):
-5.2146 -5.2146 -5.1918 -5.1918 2.9105 2.9105 3.0053 3.0053
3.0544 3.0544 4.6913 4.6913 4.7040 4.7040 5.1889 5.1889
9.0692 9.0692 10.1038 10.1038 10.2002 10.2002 12.2334 12.2334
k = 0.3333 0.5774 0.1149 ( 2703 PWs) bands (ev):
-5.2147 -5.2147 -5.1919 -5.1919 2.8991 2.8991 2.9936 2.9936
3.0735 3.0735 4.7159 4.7159 4.7267 4.7267 5.1511 5.1511
9.0751 9.0751 10.0701 10.0701 10.1656 10.1656 12.2843 12.2843
k = 0.3333 0.5774 0.1264 ( 2697 PWs) bands (ev):
-5.2147 -5.2147 -5.1920 -5.1920 2.8873 2.8873 2.9800 2.9800
3.0960 3.0960 4.7409 4.7409 4.7503 4.7503 5.1113 5.1113
9.0812 9.0812 10.0356 10.0356 10.1303 10.1303 12.3375 12.3375
k = 0.3333 0.5774 0.1379 ( 2694 PWs) bands (ev):
-5.2148 -5.2148 -5.1921 -5.1921 2.8754 2.8754 2.9657 2.9657
3.1208 3.1208 4.7655 4.7655 4.7746 4.7746 5.0705 5.0705
9.0874 9.0874 10.0008 10.0008 10.0947 10.0947 12.3925 12.3925
k = 0.3333 0.5774 0.1494 ( 2694 PWs) bands (ev):
-5.2148 -5.2148 -5.1922 -5.1922 2.8635 2.8635 2.9514 2.9514
3.1474 3.1474 4.7883 4.7883 4.7993 4.7993 5.0299 5.0299
9.0936 9.0936 9.9661 9.9661 10.0593 10.0593 12.4487 12.4487
k = 0.3333 0.5774 0.1609 ( 2685 PWs) bands (ev):
-5.2149 -5.2149 -5.1923 -5.1923 2.8518 2.8518 2.9371 2.9371
3.1755 3.1755 4.8068 4.8068 4.8240 4.8240 4.9922 4.9922
9.0998 9.0998 9.9320 9.9320 10.0245 10.0245 12.5056 12.5056
k = 0.3333 0.5774 0.1724 ( 2688 PWs) bands (ev):
-5.2149 -5.2149 -5.1925 -5.1925 2.8404 2.8404 2.9233 2.9233
3.2049 3.2049 4.8156 4.8156 4.8485 4.8485 4.9628 4.9628
9.1058 9.1058 9.8989 9.8989 9.9908 9.9908 12.5626 12.5626
k = 0.3333 0.5774 0.1839 ( 2688 PWs) bands (ev):
-5.2150 -5.2150 -5.1926 -5.1926 2.8294 2.8294 2.9100 2.9100
3.2353 3.2353 4.8069 4.8069 4.8723 4.8723 4.9499 4.9499
9.1117 9.1117 9.8670 9.8670 9.9584 9.9584 12.6192 12.6192
k = 0.3333 0.5774 0.1953 ( 2688 PWs) bands (ev):
-5.2150 -5.2150 -5.1927 -5.1927 2.8190 2.8190 2.8974 2.8974
3.2662 3.2662 4.7800 4.7800 4.8952 4.8952 4.9543 4.9543
9.1172 9.1172 9.8368 9.8368 9.9277 9.9277 12.6747 12.6747
k = 0.3333 0.5774 0.2068 ( 2691 PWs) bands (ev):
-5.2151 -5.2151 -5.1928 -5.1928 2.8092 2.8092 2.8857 2.8857
3.2974 3.2974 4.7433 4.7433 4.9169 4.9169 4.9679 4.9679
9.1224 9.1224 9.8085 9.8085 9.8989 9.8989 12.7284 12.7284
k = 0.3333 0.5774 0.2183 ( 2691 PWs) bands (ev):
-5.2151 -5.2151 -5.1929 -5.1929 2.8003 2.8003 2.8749 2.8749
3.3284 3.3284 4.7030 4.7031 4.9372 4.9372 4.9848 4.9848
9.1272 9.1272 9.7823 9.7823 9.8724 9.8724 12.7797 12.7797
k = 0.3333 0.5774 0.2298 ( 2691 PWs) bands (ev):
-5.2152 -5.2152 -5.1930 -5.1930 2.7922 2.7922 2.8651 2.8651
3.3585 3.3585 4.6627 4.6627 4.9557 4.9557 5.0021 5.0021
9.1316 9.1316 9.7587 9.7587 9.8484 9.8484 12.8278 12.8279
k = 0.3333 0.5774 0.2413 ( 2685 PWs) bands (ev):
-5.2152 -5.2152 -5.1931 -5.1931 2.7850 2.7850 2.8565 2.8565
3.3872 3.3872 4.6240 4.6240 4.9723 4.9723 5.0183 5.0183
9.1354 9.1354 9.7377 9.7377 9.8271 9.8271 12.8708 12.8708
k = 0.3333 0.5774 0.2528 ( 2676 PWs) bands (ev):
-5.2152 -5.2152 -5.1931 -5.1931 2.7789 2.7789 2.8492 2.8492
3.4137 3.4137 4.5885 4.5885 4.9867 4.9867 5.0329 5.0329
9.1388 9.1388 9.7195 9.7195 9.8087 9.8087 12.9091 12.9091
k = 0.3333 0.5774 0.2643 ( 2676 PWs) bands (ev):
-5.2152 -5.2152 -5.1932 -5.1932 2.7738 2.7738 2.8430 2.8430
3.4371 3.4371 4.5573 4.5573 4.9987 4.9987 5.0453 5.0453
9.1415 9.1415 9.7045 9.7045 9.7934 9.7934 12.9418 12.9418
k = 0.3333 0.5774 0.2758 ( 2676 PWs) bands (ev):
-5.2153 -5.2153 -5.1932 -5.1932 2.7698 2.7698 2.8382 2.8382
3.4566 3.4566 4.5315 4.5315 5.0083 5.0083 5.0552 5.0552
9.1437 9.1437 9.6926 9.6926 9.7814 9.7814 12.9681 12.9681
k = 0.3333 0.5774 0.2873 ( 2682 PWs) bands (ev):
-5.2153 -5.2153 -5.1933 -5.1933 2.7669 2.7669 2.8348 2.8348
3.4713 3.4713 4.5123 4.5123 5.0152 5.0152 5.0624 5.0624
9.1453 9.1453 9.6840 9.6840 9.7727 9.7727 12.9875 12.9875
k = 0.3333 0.5774 0.2988 ( 2688 PWs) bands (ev):
-5.2153 -5.2153 -5.1933 -5.1933 2.7651 2.7651 2.8327 2.8327
3.4805 3.4805 4.5003 4.5003 5.0193 5.0193 5.0668 5.0668
9.1462 9.1462 9.6789 9.6789 9.7675 9.7675 12.9993 12.9993
k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev):
-5.2153 -5.2153 -5.1933 -5.1933 2.7645 2.7645 2.8320 2.8320
3.4836 3.4836 4.4963 4.4963 5.0207 5.0207 5.0683 5.0683
9.1465 9.1465 9.6771 9.6771 9.7657 9.7657 13.0033 13.0033
Writing output data file ZrSe2.save
init_run : 0.18s CPU 0.30s WALL ( 1 calls)
electrons : 45.15s CPU 46.32s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 45.15s CPU 46.31s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 364 calls)
cegterg : 41.24s CPU 42.14s WALL ( 476 calls)
Called by sum_band:
Called by *egterg:
h_psi : 20.61s CPU 21.08s WALL ( 7584 calls)
s_psi : 0.36s CPU 0.33s WALL ( 7584 calls)
g_psi : 0.06s CPU 0.08s WALL ( 6744 calls)
cdiaghg : 19.66s CPU 20.03s WALL ( 7108 calls)
cegterg:over : 1.36s CPU 1.34s WALL ( 6744 calls)
cegterg:upda : 1.04s CPU 1.08s WALL ( 6744 calls)
cegterg:last : 0.47s CPU 0.55s WALL ( 1227 calls)
cdiaghg:chol : 1.04s CPU 1.01s WALL ( 7108 calls)
cdiaghg:inve : 0.26s CPU 0.31s WALL ( 7108 calls)
cdiaghg:para : 1.41s CPU 1.32s WALL ( 14216 calls)
Called by h_psi:
h_psi:vloc : 19.31s CPU 19.82s WALL ( 7584 calls)
h_psi:vnl : 1.23s CPU 1.22s WALL ( 7584 calls)
add_vuspsi : 0.50s CPU 0.50s WALL ( 7584 calls)
General routines
calbec : 0.73s CPU 0.70s WALL ( 7584 calls)
fft : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 18.23s CPU 18.63s WALL ( 399088 calls)
davcio : 0.07s CPU 0.09s WALL ( 728 calls)
Parallel routines
fft_scatter : 9.00s CPU 9.19s WALL ( 399103 calls)
PWSCF : 0m52.27s CPU 1m 3.26s WALL
This run was terminated on: 21:14:41 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=