Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:54
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:
./ZrS.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 5 319 319 51
Max 19 19 6 325 325 56
Sum 673 673 199 11575 11575 1917
bravais-lattice index = 14
lattice parameter (alat) = 7.0152 a.u.
unit-cell volume = 244.1262 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 18
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)= 7.015250 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
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 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for 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
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Zr 4.00 91.22400 Zr( 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 )
( 1 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) = ( -1 1 0 )
( -1 0 0 )
( -1 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) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 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) = ( 0 -1 0 )
( -1 0 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) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -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 )
( -1 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) = ( 1 -1 0 )
( 1 0 0 )
( 1 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) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -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) = ( 0 1 0 )
( 1 0 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) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 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= 399 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 2) = ( 0.0083333 -0.0048113 0.0068041), wk = 0.0025063
k( 3) = ( 0.0166667 -0.0096225 0.0136083), wk = 0.0025063
k( 4) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0025063
k( 5) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0025063
k( 6) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0025063
k( 7) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0025063
k( 8) = ( 0.0583333 -0.0336788 0.0476290), wk = 0.0025063
k( 9) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0025063
k( 10) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0025063
k( 11) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0025063
k( 12) = ( 0.0916667 -0.0529238 0.0748455), wk = 0.0025063
k( 13) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0025063
k( 14) = ( 0.1083333 -0.0625463 0.0884538), wk = 0.0025063
k( 15) = ( 0.1166667 -0.0673575 0.0952579), wk = 0.0025063
k( 16) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0025063
k( 17) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0025063
k( 18) = ( 0.1416667 -0.0817913 0.1156704), wk = 0.0025063
k( 19) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0025063
k( 20) = ( 0.1583333 -0.0914138 0.1292786), wk = 0.0025063
k( 21) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0025063
k( 22) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0025063
k( 23) = ( 0.1833333 -0.1058475 0.1496910), wk = 0.0025063
k( 24) = ( 0.1916667 -0.1106588 0.1564952), wk = 0.0025063
k( 25) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0025063
k( 26) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0025063
k( 27) = ( 0.2166667 -0.1250926 0.1769076), wk = 0.0025063
k( 28) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0025063
k( 29) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0025063
k( 30) = ( 0.2416667 -0.1395263 0.1973200), wk = 0.0025063
k( 31) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025063
k( 32) = ( 0.2583333 -0.1491488 0.2109283), wk = 0.0025063
k( 33) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0025063
k( 34) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0025063
k( 35) = ( 0.2833333 -0.1635826 0.2313407), wk = 0.0025063
k( 36) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0025063
k( 37) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0025063
k( 38) = ( 0.3083333 -0.1780163 0.2517531), wk = 0.0025063
k( 39) = ( 0.3166667 -0.1828276 0.2585573), wk = 0.0025063
k( 40) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0025063
k( 41) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0025063
k( 42) = ( 0.3416667 -0.1972613 0.2789697), wk = 0.0025063
k( 43) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0025063
k( 44) = ( 0.3583333 -0.2068838 0.2925779), wk = 0.0025063
k( 45) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0025063
k( 46) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0025063
k( 47) = ( 0.3833333 -0.2213176 0.3129904), wk = 0.0025063
k( 48) = ( 0.3916667 -0.2261289 0.3197945), wk = 0.0025063
k( 49) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0025063
k( 50) = ( 0.4083333 -0.2357514 0.3334028), wk = 0.0025063
k( 51) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0025063
k( 52) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0025063
k( 53) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0025063
k( 54) = ( 0.4416667 -0.2549964 0.3606193), wk = 0.0025063
k( 55) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0025063
k( 56) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0025063
k( 57) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0025063
k( 58) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0025063
k( 59) = ( 0.4833333 -0.2790526 0.3946400), wk = 0.0025063
k( 60) = ( 0.4916667 -0.2838639 0.4014442), wk = 0.0025063
k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063
k( 62) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063
k( 63) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025063
k( 64) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025063
k( 65) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025063
k( 66) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025063
k( 67) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025063
k( 68) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025063
k( 69) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025063
k( 70) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025063
k( 71) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025063
k( 72) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025063
k( 73) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025063
k( 74) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025063
k( 75) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025063
k( 76) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025063
k( 77) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025063
k( 78) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025063
k( 79) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025063
k( 80) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025063
k( 81) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025063
k( 82) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025063
k( 83) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025063
k( 84) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025063
k( 85) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025063
k( 86) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025063
k( 87) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025063
k( 88) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025063
k( 89) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025063
k( 90) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025063
k( 91) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025063
k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063
k( 93) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063
k( 94) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0025063
k( 95) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0025063
k( 96) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0025063
k( 97) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0025063
k( 98) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0025063
k( 99) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0025063
k( 100) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0025063
k( 101) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0025063
k( 102) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0025063
k( 103) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0025063
k( 104) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0025063
k( 105) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0025063
k( 106) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0025063
k( 107) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0025063
k( 108) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0025063
k( 109) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0025063
k( 110) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0025063
k( 111) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0025063
k( 112) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0025063
k( 113) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0025063
k( 114) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0025063
k( 115) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063
k( 116) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063
k( 117) = ( 0.3691406 0.2131234 0.6028041), wk = 0.0025063
k( 118) = ( 0.3632812 0.2097405 0.5932358), wk = 0.0025063
k( 119) = ( 0.3574219 0.2063576 0.5836675), wk = 0.0025063
k( 120) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0025063
k( 121) = ( 0.3457031 0.1995918 0.5645308), wk = 0.0025063
k( 122) = ( 0.3398438 0.1962089 0.5549625), wk = 0.0025063
k( 123) = ( 0.3339844 0.1928260 0.5453942), wk = 0.0025063
k( 124) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0025063
k( 125) = ( 0.3222656 0.1860601 0.5262576), wk = 0.0025063
k( 126) = ( 0.3164062 0.1826772 0.5166892), wk = 0.0025063
k( 127) = ( 0.3105469 0.1792943 0.5071209), wk = 0.0025063
k( 128) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0025063
k( 129) = ( 0.2988281 0.1725285 0.4879843), wk = 0.0025063
k( 130) = ( 0.2929688 0.1691456 0.4784160), wk = 0.0025063
k( 131) = ( 0.2871094 0.1657627 0.4688476), wk = 0.0025063
k( 132) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0025063
k( 133) = ( 0.2753906 0.1589968 0.4497110), wk = 0.0025063
k( 134) = ( 0.2695312 0.1556139 0.4401427), wk = 0.0025063
k( 135) = ( 0.2636719 0.1522310 0.4305744), wk = 0.0025063
k( 136) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0025063
k( 137) = ( 0.2519531 0.1454652 0.4114377), wk = 0.0025063
k( 138) = ( 0.2460938 0.1420823 0.4018694), wk = 0.0025063
k( 139) = ( 0.2402344 0.1386994 0.3923011), wk = 0.0025063
k( 140) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0025063
k( 141) = ( 0.2285156 0.1319336 0.3731645), wk = 0.0025063
k( 142) = ( 0.2226562 0.1285506 0.3635961), wk = 0.0025063
k( 143) = ( 0.2167969 0.1251677 0.3540278), wk = 0.0025063
k( 144) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0025063
k( 145) = ( 0.2050781 0.1184019 0.3348912), wk = 0.0025063
k( 146) = ( 0.1992188 0.1150190 0.3253229), wk = 0.0025063
k( 147) = ( 0.1933594 0.1116361 0.3157545), wk = 0.0025063
k( 148) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025063
k( 149) = ( 0.1816406 0.1048703 0.2966179), wk = 0.0025063
k( 150) = ( 0.1757812 0.1014874 0.2870496), wk = 0.0025063
k( 151) = ( 0.1699219 0.0981044 0.2774813), wk = 0.0025063
k( 152) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0025063
k( 153) = ( 0.1582031 0.0913386 0.2583446), wk = 0.0025063
k( 154) = ( 0.1523438 0.0879557 0.2487763), wk = 0.0025063
k( 155) = ( 0.1464844 0.0845728 0.2392080), wk = 0.0025063
k( 156) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0025063
k( 157) = ( 0.1347656 0.0778070 0.2200713), wk = 0.0025063
k( 158) = ( 0.1289062 0.0744241 0.2105030), wk = 0.0025063
k( 159) = ( 0.1230469 0.0710411 0.2009347), wk = 0.0025063
k( 160) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0025063
k( 161) = ( 0.1113281 0.0642753 0.1817981), wk = 0.0025063
k( 162) = ( 0.1054688 0.0608924 0.1722297), wk = 0.0025063
k( 163) = ( 0.0996094 0.0575095 0.1626614), wk = 0.0025063
k( 164) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0025063
k( 165) = ( 0.0878906 0.0507437 0.1435248), wk = 0.0025063
k( 166) = ( 0.0820312 0.0473608 0.1339565), wk = 0.0025063
k( 167) = ( 0.0761719 0.0439779 0.1243882), wk = 0.0025063
k( 168) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0025063
k( 169) = ( 0.0644531 0.0372120 0.1052515), wk = 0.0025063
k( 170) = ( 0.0585938 0.0338291 0.0956832), wk = 0.0025063
k( 171) = ( 0.0527344 0.0304462 0.0861149), wk = 0.0025063
k( 172) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0025063
k( 173) = ( 0.0410156 0.0236804 0.0669782), wk = 0.0025063
k( 174) = ( 0.0351562 0.0202975 0.0574099), wk = 0.0025063
k( 175) = ( 0.0292969 0.0169146 0.0478416), wk = 0.0025063
k( 176) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0025063
k( 177) = ( 0.0175781 0.0101487 0.0287050), wk = 0.0025063
k( 178) = ( 0.0117188 0.0067658 0.0191366), wk = 0.0025063
k( 179) = ( 0.0058594 0.0033829 0.0095683), wk = 0.0025063
k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 182) = ( 0.0096154 0.0055514 0.0039255), wk = 0.0025063
k( 183) = ( 0.0192308 0.0111029 0.0078509), wk = 0.0025063
k( 184) = ( 0.0288462 0.0166543 0.0117764), wk = 0.0025063
k( 185) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0025063
k( 186) = ( 0.0480769 0.0277572 0.0196273), wk = 0.0025063
k( 187) = ( 0.0576923 0.0333087 0.0235528), wk = 0.0025063
k( 188) = ( 0.0673077 0.0388601 0.0274782), wk = 0.0025063
k( 189) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0025063
k( 190) = ( 0.0865385 0.0499630 0.0353292), wk = 0.0025063
k( 191) = ( 0.0961538 0.0555145 0.0392546), wk = 0.0025063
k( 192) = ( 0.1057692 0.0610659 0.0431801), wk = 0.0025063
k( 193) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0025063
k( 194) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0025063
k( 195) = ( 0.1346154 0.0777202 0.0549565), wk = 0.0025063
k( 196) = ( 0.1442308 0.0832717 0.0588820), wk = 0.0025063
k( 197) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0025063
k( 198) = ( 0.1634615 0.0943746 0.0667329), wk = 0.0025063
k( 199) = ( 0.1730769 0.0999260 0.0706584), wk = 0.0025063
k( 200) = ( 0.1826923 0.1054775 0.0745838), wk = 0.0025063
k( 201) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0025063
k( 202) = ( 0.2019231 0.1165803 0.0824348), wk = 0.0025063
k( 203) = ( 0.2115385 0.1221318 0.0863602), wk = 0.0025063
k( 204) = ( 0.2211539 0.1276832 0.0902857), wk = 0.0025063
k( 205) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0025063
k( 206) = ( 0.2403846 0.1387861 0.0981366), wk = 0.0025063
k( 207) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025063
k( 208) = ( 0.2596154 0.1498890 0.1059875), wk = 0.0025063
k( 209) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0025063
k( 210) = ( 0.2788462 0.1609919 0.1138385), wk = 0.0025063
k( 211) = ( 0.2884615 0.1665433 0.1177639), wk = 0.0025063
k( 212) = ( 0.2980769 0.1720948 0.1216894), wk = 0.0025063
k( 213) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0025063
k( 214) = ( 0.3173077 0.1831977 0.1295403), wk = 0.0025063
k( 215) = ( 0.3269231 0.1887491 0.1334658), wk = 0.0025063
k( 216) = ( 0.3365385 0.1943006 0.1373913), wk = 0.0025063
k( 217) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0025063
k( 218) = ( 0.3557692 0.2054035 0.1452422), wk = 0.0025063
k( 219) = ( 0.3653846 0.2109549 0.1491676), wk = 0.0025063
k( 220) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0025063
k( 221) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0025063
k( 222) = ( 0.3942308 0.2276092 0.1609440), wk = 0.0025063
k( 223) = ( 0.4038462 0.2331607 0.1648695), wk = 0.0025063
k( 224) = ( 0.4134615 0.2387121 0.1687950), wk = 0.0025063
k( 225) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0025063
k( 226) = ( 0.4326923 0.2498150 0.1766459), wk = 0.0025063
k( 227) = ( 0.4423077 0.2553665 0.1805714), wk = 0.0025063
k( 228) = ( 0.4519231 0.2609179 0.1844968), wk = 0.0025063
k( 229) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0025063
k( 230) = ( 0.4711538 0.2720208 0.1923478), wk = 0.0025063
k( 231) = ( 0.4807692 0.2775722 0.1962732), wk = 0.0025063
k( 232) = ( 0.4903846 0.2831237 0.2001987), wk = 0.0025063
k( 233) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063
k( 234) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063
k( 235) = ( 0.5033784 0.2789226 0.2096410), wk = 0.0025063
k( 236) = ( 0.5067568 0.2691701 0.2151579), wk = 0.0025063
k( 237) = ( 0.5101351 0.2594175 0.2206748), wk = 0.0025063
k( 238) = ( 0.5135135 0.2496650 0.2261916), wk = 0.0025063
k( 239) = ( 0.5168919 0.2399124 0.2317085), wk = 0.0025063
k( 240) = ( 0.5202703 0.2301599 0.2372254), wk = 0.0025063
k( 241) = ( 0.5236487 0.2204074 0.2427422), wk = 0.0025063
k( 242) = ( 0.5270270 0.2106548 0.2482591), wk = 0.0025063
k( 243) = ( 0.5304054 0.2009023 0.2537760), wk = 0.0025063
k( 244) = ( 0.5337838 0.1911498 0.2592928), wk = 0.0025063
k( 245) = ( 0.5371622 0.1813972 0.2648097), wk = 0.0025063
k( 246) = ( 0.5405405 0.1716447 0.2703266), wk = 0.0025063
k( 247) = ( 0.5439189 0.1618921 0.2758434), wk = 0.0025063
k( 248) = ( 0.5472973 0.1521396 0.2813603), wk = 0.0025063
k( 249) = ( 0.5506757 0.1423871 0.2868772), wk = 0.0025063
k( 250) = ( 0.5540540 0.1326345 0.2923940), wk = 0.0025063
k( 251) = ( 0.5574324 0.1228820 0.2979109), wk = 0.0025063
k( 252) = ( 0.5608108 0.1131294 0.3034278), wk = 0.0025063
k( 253) = ( 0.5641892 0.1033769 0.3089447), wk = 0.0025063
k( 254) = ( 0.5675676 0.0936244 0.3144615), wk = 0.0025063
k( 255) = ( 0.5709460 0.0838718 0.3199784), wk = 0.0025063
k( 256) = ( 0.5743243 0.0741193 0.3254953), wk = 0.0025063
k( 257) = ( 0.5777027 0.0643667 0.3310121), wk = 0.0025063
k( 258) = ( 0.5810811 0.0546142 0.3365290), wk = 0.0025063
k( 259) = ( 0.5844595 0.0448617 0.3420459), wk = 0.0025063
k( 260) = ( 0.5878378 0.0351091 0.3475627), wk = 0.0025063
k( 261) = ( 0.5912162 0.0253566 0.3530796), wk = 0.0025063
k( 262) = ( 0.5945946 0.0156041 0.3585965), wk = 0.0025063
k( 263) = ( 0.5979730 0.0058515 0.3641133), wk = 0.0025063
k( 264) = ( 0.6013513 -0.0039010 0.3696302), wk = 0.0025063
k( 265) = ( 0.6047297 -0.0136536 0.3751471), wk = 0.0025063
k( 266) = ( 0.6081081 -0.0234061 0.3806639), wk = 0.0025063
k( 267) = ( 0.6114865 -0.0331586 0.3861808), wk = 0.0025063
k( 268) = ( 0.6148649 -0.0429112 0.3916977), wk = 0.0025063
k( 269) = ( 0.6182432 -0.0526637 0.3972146), wk = 0.0025063
k( 270) = ( 0.6216216 -0.0624162 0.4027314), wk = 0.0025063
k( 271) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063
k( 272) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063
k( 273) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0025063
k( 274) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0025063
k( 275) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0025063
k( 276) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0025063
k( 277) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0025063
k( 278) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0025063
k( 279) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0025063
k( 280) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0025063
k( 281) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0025063
k( 282) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0025063
k( 283) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0025063
k( 284) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0025063
k( 285) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0025063
k( 286) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0025063
k( 287) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0025063
k( 288) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0025063
k( 289) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0025063
k( 290) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0025063
k( 291) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0025063
k( 292) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0025063
k( 293) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0025063
k( 294) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063
k( 295) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063
k( 296) = ( 0.5000000 0.0067134 0.6028783), wk = 0.0025063
k( 297) = ( 0.5000000 0.0134268 0.5933841), wk = 0.0025063
k( 298) = ( 0.5000000 0.0201401 0.5838900), wk = 0.0025063
k( 299) = ( 0.5000000 0.0268535 0.5743959), wk = 0.0025063
k( 300) = ( 0.5000000 0.0335669 0.5649017), wk = 0.0025063
k( 301) = ( 0.5000000 0.0402803 0.5554076), wk = 0.0025063
k( 302) = ( 0.5000000 0.0469936 0.5459134), wk = 0.0025063
k( 303) = ( 0.5000000 0.0537070 0.5364193), wk = 0.0025063
k( 304) = ( 0.5000000 0.0604204 0.5269251), wk = 0.0025063
k( 305) = ( 0.5000000 0.0671337 0.5174310), wk = 0.0025063
k( 306) = ( 0.5000000 0.0738471 0.5079368), wk = 0.0025063
k( 307) = ( 0.5000000 0.0805605 0.4984427), wk = 0.0025063
k( 308) = ( 0.5000000 0.0872739 0.4889485), wk = 0.0025063
k( 309) = ( 0.5000000 0.0939873 0.4794544), wk = 0.0025063
k( 310) = ( 0.5000000 0.1007006 0.4699602), wk = 0.0025063
k( 311) = ( 0.5000000 0.1074140 0.4604661), wk = 0.0025063
k( 312) = ( 0.5000000 0.1141274 0.4509719), wk = 0.0025063
k( 313) = ( 0.5000000 0.1208408 0.4414778), wk = 0.0025063
k( 314) = ( 0.5000000 0.1275541 0.4319837), wk = 0.0025063
k( 315) = ( 0.5000000 0.1342675 0.4224895), wk = 0.0025063
k( 316) = ( 0.5000000 0.1409809 0.4129954), wk = 0.0025063
k( 317) = ( 0.5000000 0.1476943 0.4035012), wk = 0.0025063
k( 318) = ( 0.5000000 0.1544076 0.3940071), wk = 0.0025063
k( 319) = ( 0.5000000 0.1611210 0.3845129), wk = 0.0025063
k( 320) = ( 0.5000000 0.1678344 0.3750188), wk = 0.0025063
k( 321) = ( 0.5000000 0.1745478 0.3655246), wk = 0.0025063
k( 322) = ( 0.5000000 0.1812611 0.3560305), wk = 0.0025063
k( 323) = ( 0.5000000 0.1879745 0.3465363), wk = 0.0025063
k( 324) = ( 0.5000000 0.1946879 0.3370422), wk = 0.0025063
k( 325) = ( 0.5000000 0.2014013 0.3275481), wk = 0.0025063
k( 326) = ( 0.5000000 0.2081146 0.3180539), wk = 0.0025063
k( 327) = ( 0.5000000 0.2148280 0.3085598), wk = 0.0025063
k( 328) = ( 0.5000000 0.2215414 0.2990656), wk = 0.0025063
k( 329) = ( 0.5000000 0.2282548 0.2895715), wk = 0.0025063
k( 330) = ( 0.5000000 0.2349681 0.2800773), wk = 0.0025063
k( 331) = ( 0.5000000 0.2416815 0.2705832), wk = 0.0025063
k( 332) = ( 0.5000000 0.2483949 0.2610890), wk = 0.0025063
k( 333) = ( 0.5000000 0.2551083 0.2515949), wk = 0.0025063
k( 334) = ( 0.5000000 0.2618216 0.2421007), wk = 0.0025063
k( 335) = ( 0.5000000 0.2685350 0.2326066), wk = 0.0025063
k( 336) = ( 0.5000000 0.2752484 0.2231124), wk = 0.0025063
k( 337) = ( 0.5000000 0.2819618 0.2136183), wk = 0.0025063
k( 338) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063
k( 339) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063
k( 340) = ( 0.4966216 0.2867246 0.2151579), wk = 0.0025063
k( 341) = ( 0.4932432 0.2847741 0.2261916), wk = 0.0025063
k( 342) = ( 0.4898649 0.2828236 0.2372254), wk = 0.0025063
k( 343) = ( 0.4864865 0.2808731 0.2482591), wk = 0.0025063
k( 344) = ( 0.4831081 0.2789226 0.2592928), wk = 0.0025063
k( 345) = ( 0.4797297 0.2769721 0.2703266), wk = 0.0025063
k( 346) = ( 0.4763514 0.2750216 0.2813603), wk = 0.0025063
k( 347) = ( 0.4729730 0.2730711 0.2923940), wk = 0.0025063
k( 348) = ( 0.4695946 0.2711206 0.3034278), wk = 0.0025063
k( 349) = ( 0.4662162 0.2691701 0.3144615), wk = 0.0025063
k( 350) = ( 0.4628378 0.2672196 0.3254953), wk = 0.0025063
k( 351) = ( 0.4594595 0.2652690 0.3365290), wk = 0.0025063
k( 352) = ( 0.4560811 0.2633185 0.3475627), wk = 0.0025063
k( 353) = ( 0.4527027 0.2613680 0.3585965), wk = 0.0025063
k( 354) = ( 0.4493243 0.2594175 0.3696302), wk = 0.0025063
k( 355) = ( 0.4459459 0.2574670 0.3806639), wk = 0.0025063
k( 356) = ( 0.4425676 0.2555165 0.3916977), wk = 0.0025063
k( 357) = ( 0.4391892 0.2535660 0.4027314), wk = 0.0025063
k( 358) = ( 0.4358108 0.2516155 0.4137652), wk = 0.0025063
k( 359) = ( 0.4324324 0.2496650 0.4247989), wk = 0.0025063
k( 360) = ( 0.4290541 0.2477145 0.4358326), wk = 0.0025063
k( 361) = ( 0.4256757 0.2457640 0.4468664), wk = 0.0025063
k( 362) = ( 0.4222973 0.2438135 0.4579001), wk = 0.0025063
k( 363) = ( 0.4189189 0.2418630 0.4689338), wk = 0.0025063
k( 364) = ( 0.4155405 0.2399124 0.4799676), wk = 0.0025063
k( 365) = ( 0.4121622 0.2379619 0.4910013), wk = 0.0025063
k( 366) = ( 0.4087838 0.2360114 0.5020351), wk = 0.0025063
k( 367) = ( 0.4054054 0.2340609 0.5130688), wk = 0.0025063
k( 368) = ( 0.4020270 0.2321104 0.5241025), wk = 0.0025063
k( 369) = ( 0.3986486 0.2301599 0.5351363), wk = 0.0025063
k( 370) = ( 0.3952703 0.2282094 0.5461700), wk = 0.0025063
k( 371) = ( 0.3918919 0.2262589 0.5572038), wk = 0.0025063
k( 372) = ( 0.3885135 0.2243084 0.5682375), wk = 0.0025063
k( 373) = ( 0.3851351 0.2223579 0.5792712), wk = 0.0025063
k( 374) = ( 0.3817568 0.2204074 0.5903050), wk = 0.0025063
k( 375) = ( 0.3783784 0.2184569 0.6013387), wk = 0.0025063
k( 376) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063
k( 377) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063
k( 378) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0025063
k( 379) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0025063
k( 380) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0025063
k( 381) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0025063
k( 382) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0025063
k( 383) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0025063
k( 384) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0025063
k( 385) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0025063
k( 386) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0025063
k( 387) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0025063
k( 388) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0025063
k( 389) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0025063
k( 390) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0025063
k( 391) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0025063
k( 392) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0025063
k( 393) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0025063
k( 394) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0025063
k( 395) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0025063
k( 396) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0025063
k( 397) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0025063
k( 398) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0025063
k( 399) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 2) = ( 0.0083333 0.0000000 0.0083333), wk = 0.0025063
k( 3) = ( 0.0166667 0.0000000 0.0166667), wk = 0.0025063
k( 4) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0025063
k( 5) = ( 0.0333333 0.0000000 0.0333333), wk = 0.0025063
k( 6) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0025063
k( 7) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0025063
k( 8) = ( 0.0583333 -0.0000000 0.0583333), wk = 0.0025063
k( 9) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0025063
k( 10) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0025063
k( 11) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0025063
k( 12) = ( 0.0916667 -0.0000000 0.0916667), wk = 0.0025063
k( 13) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0025063
k( 14) = ( 0.1083333 -0.0000000 0.1083333), wk = 0.0025063
k( 15) = ( 0.1166667 0.0000000 0.1166667), wk = 0.0025063
k( 16) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025063
k( 17) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0025063
k( 18) = ( 0.1416667 0.0000000 0.1416667), wk = 0.0025063
k( 19) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0025063
k( 20) = ( 0.1583333 0.0000000 0.1583333), wk = 0.0025063
k( 21) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0025063
k( 22) = ( 0.1750000 0.0000000 0.1750000), wk = 0.0025063
k( 23) = ( 0.1833333 -0.0000000 0.1833333), wk = 0.0025063
k( 24) = ( 0.1916667 0.0000000 0.1916667), wk = 0.0025063
k( 25) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0025063
k( 26) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0025063
k( 27) = ( 0.2166667 0.0000000 0.2166667), wk = 0.0025063
k( 28) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0025063
k( 29) = ( 0.2333333 -0.0000000 0.2333333), wk = 0.0025063
k( 30) = ( 0.2416667 0.0000000 0.2416667), wk = 0.0025063
k( 31) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025063
k( 32) = ( 0.2583333 0.0000000 0.2583333), wk = 0.0025063
k( 33) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0025063
k( 34) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0025063
k( 35) = ( 0.2833333 0.0000000 0.2833333), wk = 0.0025063
k( 36) = ( 0.2916667 0.0000000 0.2916667), wk = 0.0025063
k( 37) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0025063
k( 38) = ( 0.3083333 0.0000000 0.3083333), wk = 0.0025063
k( 39) = ( 0.3166667 -0.0000000 0.3166667), wk = 0.0025063
k( 40) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0025063
k( 41) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0025063
k( 42) = ( 0.3416667 0.0000000 0.3416667), wk = 0.0025063
k( 43) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0025063
k( 44) = ( 0.3583333 0.0000000 0.3583333), wk = 0.0025063
k( 45) = ( 0.3666667 0.0000000 0.3666667), wk = 0.0025063
k( 46) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0025063
k( 47) = ( 0.3833333 -0.0000000 0.3833333), wk = 0.0025063
k( 48) = ( 0.3916667 -0.0000000 0.3916667), wk = 0.0025063
k( 49) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0025063
k( 50) = ( 0.4083333 0.0000000 0.4083333), wk = 0.0025063
k( 51) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0025063
k( 52) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0025063
k( 53) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0025063
k( 54) = ( 0.4416667 -0.0000000 0.4416667), wk = 0.0025063
k( 55) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0025063
k( 56) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0025063
k( 57) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0025063
k( 58) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0025063
k( 59) = ( 0.4833333 -0.0000000 0.4833333), wk = 0.0025063
k( 60) = ( 0.4916667 0.0000000 0.4916667), wk = 0.0025063
k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063
k( 62) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063
k( 63) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025063
k( 64) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025063
k( 65) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025063
k( 66) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025063
k( 67) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025063
k( 68) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025063
k( 69) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025063
k( 70) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025063
k( 71) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025063
k( 72) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025063
k( 73) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025063
k( 74) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025063
k( 75) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025063
k( 76) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025063
k( 77) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025063
k( 78) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025063
k( 79) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025063
k( 80) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025063
k( 81) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025063
k( 82) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025063
k( 83) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025063
k( 84) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025063
k( 85) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025063
k( 86) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025063
k( 87) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025063
k( 88) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025063
k( 89) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025063
k( 90) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025063
k( 91) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025063
k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063
k( 93) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063
k( 94) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0025063
k( 95) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0025063
k( 96) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0025063
k( 97) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0025063
k( 98) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0025063
k( 99) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0025063
k( 100) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0025063
k( 101) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0025063
k( 102) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0025063
k( 103) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0025063
k( 104) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0025063
k( 105) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0025063
k( 106) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0025063
k( 107) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0025063
k( 108) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0025063
k( 109) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0025063
k( 110) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0025063
k( 111) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0025063
k( 112) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0025063
k( 113) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0025063
k( 114) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0025063
k( 115) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063
k( 116) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063
k( 117) = ( 0.3691406 0.3691406 0.7382812), wk = 0.0025063
k( 118) = ( 0.3632812 0.3632812 0.7265625), wk = 0.0025063
k( 119) = ( 0.3574219 0.3574219 0.7148438), wk = 0.0025063
k( 120) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0025063
k( 121) = ( 0.3457031 0.3457031 0.6914062), wk = 0.0025063
k( 122) = ( 0.3398438 0.3398438 0.6796875), wk = 0.0025063
k( 123) = ( 0.3339844 0.3339844 0.6679687), wk = 0.0025063
k( 124) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0025063
k( 125) = ( 0.3222656 0.3222656 0.6445312), wk = 0.0025063
k( 126) = ( 0.3164062 0.3164062 0.6328125), wk = 0.0025063
k( 127) = ( 0.3105469 0.3105469 0.6210938), wk = 0.0025063
k( 128) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0025063
k( 129) = ( 0.2988281 0.2988281 0.5976562), wk = 0.0025063
k( 130) = ( 0.2929688 0.2929688 0.5859375), wk = 0.0025063
k( 131) = ( 0.2871094 0.2871094 0.5742188), wk = 0.0025063
k( 132) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0025063
k( 133) = ( 0.2753906 0.2753906 0.5507812), wk = 0.0025063
k( 134) = ( 0.2695312 0.2695312 0.5390625), wk = 0.0025063
k( 135) = ( 0.2636719 0.2636719 0.5273438), wk = 0.0025063
k( 136) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0025063
k( 137) = ( 0.2519531 0.2519531 0.5039062), wk = 0.0025063
k( 138) = ( 0.2460938 0.2460938 0.4921875), wk = 0.0025063
k( 139) = ( 0.2402344 0.2402344 0.4804687), wk = 0.0025063
k( 140) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0025063
k( 141) = ( 0.2285156 0.2285156 0.4570312), wk = 0.0025063
k( 142) = ( 0.2226562 0.2226562 0.4453125), wk = 0.0025063
k( 143) = ( 0.2167969 0.2167969 0.4335937), wk = 0.0025063
k( 144) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0025063
k( 145) = ( 0.2050781 0.2050781 0.4101562), wk = 0.0025063
k( 146) = ( 0.1992188 0.1992188 0.3984375), wk = 0.0025063
k( 147) = ( 0.1933594 0.1933594 0.3867188), wk = 0.0025063
k( 148) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025063
k( 149) = ( 0.1816406 0.1816406 0.3632812), wk = 0.0025063
k( 150) = ( 0.1757812 0.1757812 0.3515625), wk = 0.0025063
k( 151) = ( 0.1699219 0.1699219 0.3398437), wk = 0.0025063
k( 152) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0025063
k( 153) = ( 0.1582031 0.1582031 0.3164062), wk = 0.0025063
k( 154) = ( 0.1523438 0.1523438 0.3046875), wk = 0.0025063
k( 155) = ( 0.1464844 0.1464844 0.2929688), wk = 0.0025063
k( 156) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0025063
k( 157) = ( 0.1347656 0.1347656 0.2695312), wk = 0.0025063
k( 158) = ( 0.1289062 0.1289062 0.2578125), wk = 0.0025063
k( 159) = ( 0.1230469 0.1230469 0.2460937), wk = 0.0025063
k( 160) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0025063
k( 161) = ( 0.1113281 0.1113281 0.2226562), wk = 0.0025063
k( 162) = ( 0.1054688 0.1054688 0.2109375), wk = 0.0025063
k( 163) = ( 0.0996094 0.0996094 0.1992188), wk = 0.0025063
k( 164) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0025063
k( 165) = ( 0.0878906 0.0878906 0.1757812), wk = 0.0025063
k( 166) = ( 0.0820312 0.0820312 0.1640625), wk = 0.0025063
k( 167) = ( 0.0761719 0.0761719 0.1523438), wk = 0.0025063
k( 168) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0025063
k( 169) = ( 0.0644531 0.0644531 0.1289062), wk = 0.0025063
k( 170) = ( 0.0585938 0.0585938 0.1171875), wk = 0.0025063
k( 171) = ( 0.0527344 0.0527344 0.1054687), wk = 0.0025063
k( 172) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0025063
k( 173) = ( 0.0410156 0.0410156 0.0820312), wk = 0.0025063
k( 174) = ( 0.0351562 0.0351563 0.0703125), wk = 0.0025063
k( 175) = ( 0.0292969 0.0292969 0.0585938), wk = 0.0025063
k( 176) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0025063
k( 177) = ( 0.0175781 0.0175781 0.0351562), wk = 0.0025063
k( 178) = ( 0.0117188 0.0117188 0.0234375), wk = 0.0025063
k( 179) = ( 0.0058594 0.0058594 0.0117188), wk = 0.0025063
k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063
k( 182) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0025063
k( 183) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0025063
k( 184) = ( 0.0288462 0.0288462 0.0288461), wk = 0.0025063
k( 185) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0025063
k( 186) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0025063
k( 187) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0025063
k( 188) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0025063
k( 189) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0025063
k( 190) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0025063
k( 191) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0025063
k( 192) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0025063
k( 193) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0025063
k( 194) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0025063
k( 195) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0025063
k( 196) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0025063
k( 197) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0025063
k( 198) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0025063
k( 199) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0025063
k( 200) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0025063
k( 201) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0025063
k( 202) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0025063
k( 203) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0025063
k( 204) = ( 0.2211539 0.2211539 0.2211538), wk = 0.0025063
k( 205) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0025063
k( 206) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0025063
k( 207) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063
k( 208) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0025063
k( 209) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0025063
k( 210) = ( 0.2788462 0.2788462 0.2788462), wk = 0.0025063
k( 211) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0025063
k( 212) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0025063
k( 213) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0025063
k( 214) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0025063
k( 215) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0025063
k( 216) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0025063
k( 217) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0025063
k( 218) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0025063
k( 219) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0025063
k( 220) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0025063
k( 221) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0025063
k( 222) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0025063
k( 223) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0025063
k( 224) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0025063
k( 225) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0025063
k( 226) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0025063
k( 227) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0025063
k( 228) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0025063
k( 229) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0025063
k( 230) = ( 0.4711538 0.4711538 0.4711538), wk = 0.0025063
k( 231) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0025063
k( 232) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0025063
k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063
k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063
k( 235) = ( 0.5033784 0.4932432 0.5033784), wk = 0.0025063
k( 236) = ( 0.5067568 0.4864865 0.5067568), wk = 0.0025063
k( 237) = ( 0.5101351 0.4797297 0.5101351), wk = 0.0025063
k( 238) = ( 0.5135135 0.4729730 0.5135135), wk = 0.0025063
k( 239) = ( 0.5168919 0.4662162 0.5168919), wk = 0.0025063
k( 240) = ( 0.5202703 0.4594595 0.5202703), wk = 0.0025063
k( 241) = ( 0.5236487 0.4527027 0.5236487), wk = 0.0025063
k( 242) = ( 0.5270270 0.4459459 0.5270270), wk = 0.0025063
k( 243) = ( 0.5304054 0.4391892 0.5304054), wk = 0.0025063
k( 244) = ( 0.5337838 0.4324324 0.5337838), wk = 0.0025063
k( 245) = ( 0.5371622 0.4256757 0.5371622), wk = 0.0025063
k( 246) = ( 0.5405405 0.4189189 0.5405405), wk = 0.0025063
k( 247) = ( 0.5439189 0.4121622 0.5439189), wk = 0.0025063
k( 248) = ( 0.5472973 0.4054054 0.5472973), wk = 0.0025063
k( 249) = ( 0.5506757 0.3986486 0.5506757), wk = 0.0025063
k( 250) = ( 0.5540540 0.3918919 0.5540540), wk = 0.0025063
k( 251) = ( 0.5574324 0.3851351 0.5574324), wk = 0.0025063
k( 252) = ( 0.5608108 0.3783784 0.5608108), wk = 0.0025063
k( 253) = ( 0.5641892 0.3716216 0.5641892), wk = 0.0025063
k( 254) = ( 0.5675676 0.3648649 0.5675676), wk = 0.0025063
k( 255) = ( 0.5709460 0.3581081 0.5709459), wk = 0.0025063
k( 256) = ( 0.5743243 0.3513514 0.5743243), wk = 0.0025063
k( 257) = ( 0.5777027 0.3445946 0.5777027), wk = 0.0025063
k( 258) = ( 0.5810811 0.3378378 0.5810811), wk = 0.0025063
k( 259) = ( 0.5844595 0.3310811 0.5844595), wk = 0.0025063
k( 260) = ( 0.5878378 0.3243243 0.5878378), wk = 0.0025063
k( 261) = ( 0.5912162 0.3175676 0.5912162), wk = 0.0025063
k( 262) = ( 0.5945946 0.3108108 0.5945946), wk = 0.0025063
k( 263) = ( 0.5979730 0.3040541 0.5979730), wk = 0.0025063
k( 264) = ( 0.6013513 0.2972973 0.6013513), wk = 0.0025063
k( 265) = ( 0.6047297 0.2905405 0.6047297), wk = 0.0025063
k( 266) = ( 0.6081081 0.2837838 0.6081081), wk = 0.0025063
k( 267) = ( 0.6114865 0.2770270 0.6114865), wk = 0.0025063
k( 268) = ( 0.6148649 0.2702703 0.6148649), wk = 0.0025063
k( 269) = ( 0.6182432 0.2635135 0.6182432), wk = 0.0025063
k( 270) = ( 0.6216216 0.2567568 0.6216216), wk = 0.0025063
k( 271) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063
k( 272) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063
k( 273) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0025063
k( 274) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0025063
k( 275) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0025063
k( 276) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0025063
k( 277) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0025063
k( 278) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0025063
k( 279) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0025063
k( 280) = ( 0.5795455 0.2500000 0.6704545), wk = 0.0025063
k( 281) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0025063
k( 282) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0025063
k( 283) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0025063
k( 284) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0025063
k( 285) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0025063
k( 286) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0025063
k( 287) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0025063
k( 288) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0025063
k( 289) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0025063
k( 290) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0025063
k( 291) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0025063
k( 292) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0025063
k( 293) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0025063
k( 294) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063
k( 295) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063
k( 296) = ( 0.5000000 0.2558140 0.7441860), wk = 0.0025063
k( 297) = ( 0.5000000 0.2616279 0.7383721), wk = 0.0025063
k( 298) = ( 0.5000000 0.2674419 0.7325581), wk = 0.0025063
k( 299) = ( 0.5000000 0.2732558 0.7267442), wk = 0.0025063
k( 300) = ( 0.5000000 0.2790698 0.7209302), wk = 0.0025063
k( 301) = ( 0.5000000 0.2848837 0.7151163), wk = 0.0025063
k( 302) = ( 0.5000000 0.2906977 0.7093023), wk = 0.0025063
k( 303) = ( 0.5000000 0.2965116 0.7034884), wk = 0.0025063
k( 304) = ( 0.5000000 0.3023256 0.6976744), wk = 0.0025063
k( 305) = ( 0.5000000 0.3081395 0.6918605), wk = 0.0025063
k( 306) = ( 0.5000000 0.3139535 0.6860465), wk = 0.0025063
k( 307) = ( 0.5000000 0.3197674 0.6802326), wk = 0.0025063
k( 308) = ( 0.5000000 0.3255814 0.6744186), wk = 0.0025063
k( 309) = ( 0.5000000 0.3313953 0.6686046), wk = 0.0025063
k( 310) = ( 0.5000000 0.3372093 0.6627907), wk = 0.0025063
k( 311) = ( 0.5000000 0.3430233 0.6569767), wk = 0.0025063
k( 312) = ( 0.5000000 0.3488372 0.6511628), wk = 0.0025063
k( 313) = ( 0.5000000 0.3546512 0.6453488), wk = 0.0025063
k( 314) = ( 0.5000000 0.3604651 0.6395349), wk = 0.0025063
k( 315) = ( 0.5000000 0.3662791 0.6337209), wk = 0.0025063
k( 316) = ( 0.5000000 0.3720930 0.6279070), wk = 0.0025063
k( 317) = ( 0.5000000 0.3779070 0.6220930), wk = 0.0025063
k( 318) = ( 0.5000000 0.3837209 0.6162791), wk = 0.0025063
k( 319) = ( 0.5000000 0.3895349 0.6104651), wk = 0.0025063
k( 320) = ( 0.5000000 0.3953488 0.6046512), wk = 0.0025063
k( 321) = ( 0.5000000 0.4011628 0.5988372), wk = 0.0025063
k( 322) = ( 0.5000000 0.4069767 0.5930233), wk = 0.0025063
k( 323) = ( 0.5000000 0.4127907 0.5872093), wk = 0.0025063
k( 324) = ( 0.5000000 0.4186047 0.5813953), wk = 0.0025063
k( 325) = ( 0.5000000 0.4244186 0.5755814), wk = 0.0025063
k( 326) = ( 0.5000000 0.4302326 0.5697674), wk = 0.0025063
k( 327) = ( 0.5000000 0.4360465 0.5639535), wk = 0.0025063
k( 328) = ( 0.5000000 0.4418605 0.5581395), wk = 0.0025063
k( 329) = ( 0.5000000 0.4476744 0.5523256), wk = 0.0025063
k( 330) = ( 0.5000000 0.4534884 0.5465116), wk = 0.0025063
k( 331) = ( 0.5000000 0.4593023 0.5406977), wk = 0.0025063
k( 332) = ( 0.5000000 0.4651163 0.5348837), wk = 0.0025063
k( 333) = ( 0.5000000 0.4709302 0.5290698), wk = 0.0025063
k( 334) = ( 0.5000000 0.4767442 0.5232558), wk = 0.0025063
k( 335) = ( 0.5000000 0.4825581 0.5174419), wk = 0.0025063
k( 336) = ( 0.5000000 0.4883721 0.5116279), wk = 0.0025063
k( 337) = ( 0.5000000 0.4941860 0.5058139), wk = 0.0025063
k( 338) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063
k( 339) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063
k( 340) = ( 0.4966216 0.4966216 0.5067568), wk = 0.0025063
k( 341) = ( 0.4932432 0.4932432 0.5135135), wk = 0.0025063
k( 342) = ( 0.4898649 0.4898649 0.5202703), wk = 0.0025063
k( 343) = ( 0.4864865 0.4864865 0.5270270), wk = 0.0025063
k( 344) = ( 0.4831081 0.4831081 0.5337838), wk = 0.0025063
k( 345) = ( 0.4797297 0.4797297 0.5405405), wk = 0.0025063
k( 346) = ( 0.4763514 0.4763514 0.5472973), wk = 0.0025063
k( 347) = ( 0.4729730 0.4729730 0.5540540), wk = 0.0025063
k( 348) = ( 0.4695946 0.4695946 0.5608108), wk = 0.0025063
k( 349) = ( 0.4662162 0.4662162 0.5675676), wk = 0.0025063
k( 350) = ( 0.4628378 0.4628378 0.5743243), wk = 0.0025063
k( 351) = ( 0.4594595 0.4594595 0.5810811), wk = 0.0025063
k( 352) = ( 0.4560811 0.4560811 0.5878378), wk = 0.0025063
k( 353) = ( 0.4527027 0.4527027 0.5945946), wk = 0.0025063
k( 354) = ( 0.4493243 0.4493243 0.6013513), wk = 0.0025063
k( 355) = ( 0.4459459 0.4459459 0.6081081), wk = 0.0025063
k( 356) = ( 0.4425676 0.4425676 0.6148649), wk = 0.0025063
k( 357) = ( 0.4391892 0.4391892 0.6216216), wk = 0.0025063
k( 358) = ( 0.4358108 0.4358108 0.6283784), wk = 0.0025063
k( 359) = ( 0.4324324 0.4324324 0.6351351), wk = 0.0025063
k( 360) = ( 0.4290541 0.4290541 0.6418919), wk = 0.0025063
k( 361) = ( 0.4256757 0.4256757 0.6486486), wk = 0.0025063
k( 362) = ( 0.4222973 0.4222973 0.6554054), wk = 0.0025063
k( 363) = ( 0.4189189 0.4189189 0.6621622), wk = 0.0025063
k( 364) = ( 0.4155405 0.4155405 0.6689189), wk = 0.0025063
k( 365) = ( 0.4121622 0.4121622 0.6756757), wk = 0.0025063
k( 366) = ( 0.4087838 0.4087838 0.6824324), wk = 0.0025063
k( 367) = ( 0.4054054 0.4054054 0.6891892), wk = 0.0025063
k( 368) = ( 0.4020270 0.4020270 0.6959460), wk = 0.0025063
k( 369) = ( 0.3986486 0.3986486 0.7027027), wk = 0.0025063
k( 370) = ( 0.3952703 0.3952703 0.7094595), wk = 0.0025063
k( 371) = ( 0.3918919 0.3918919 0.7162162), wk = 0.0025063
k( 372) = ( 0.3885135 0.3885135 0.7229730), wk = 0.0025063
k( 373) = ( 0.3851351 0.3851351 0.7297297), wk = 0.0025063
k( 374) = ( 0.3817568 0.3817568 0.7364865), wk = 0.0025063
k( 375) = ( 0.3783784 0.3783784 0.7432432), wk = 0.0025063
k( 376) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063
k( 377) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063
k( 378) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0025063
k( 379) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0025063
k( 380) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0025063
k( 381) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0025063
k( 382) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0025063
k( 383) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0025063
k( 384) = ( 0.5852273 0.1704546 0.5852273), wk = 0.0025063
k( 385) = ( 0.5795455 0.1590909 0.5795454), wk = 0.0025063
k( 386) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0025063
k( 387) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0025063
k( 388) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0025063
k( 389) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0025063
k( 390) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0025063
k( 391) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0025063
k( 392) = ( 0.5397727 0.0795454 0.5397727), wk = 0.0025063
k( 393) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0025063
k( 394) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0025063
k( 395) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0025063
k( 396) = ( 0.5170455 0.0340909 0.5170454), wk = 0.0025063
k( 397) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0025063
k( 398) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0025063
k( 399) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063
Dense grid: 11575 G-vectors FFT dimensions: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 86, 18)
NL pseudopotentials 0.03 Mb ( 43, 50)
Each V/rho on FFT grid 0.02 Mb ( 1024)
Each G-vector array 0.00 Mb ( 325)
G-vector shells 0.00 Mb ( 119)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 86, 72)
Each subspace H/S matrix 0.00 Mb ( 18, 18)
Each <psi_i|beta_j> matrix 0.03 Mb ( 50, 2, 18)
The potential is recalculated from file :
./ZrS.save/charge-density.dat
Starting wfc are 26 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 1.4 secs
Computing kpt #: 2
total cpu time spent up to now is 1.5 secs
Computing kpt #: 3
total cpu time spent up to now is 1.5 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 1.6 secs
Computing kpt #: 6
total cpu time spent up to now is 1.7 secs
Computing kpt #: 7
total cpu time spent up to now is 1.7 secs
Computing kpt #: 8
total cpu time spent up to now is 1.8 secs
Computing kpt #: 9
total cpu time spent up to now is 1.8 secs
Computing kpt #: 10
total cpu time spent up to now is 1.9 secs
Computing kpt #: 11
total cpu time spent up to now is 1.9 secs
Computing kpt #: 12
total cpu time spent up to now is 2.0 secs
Computing kpt #: 13
total cpu time spent up to now is 2.0 secs
Computing kpt #: 14
total cpu time spent up to now is 2.1 secs
Computing kpt #: 15
total cpu time spent up to now is 2.2 secs
Computing kpt #: 16
total cpu time spent up to now is 2.2 secs
Computing kpt #: 17
total cpu time spent up to now is 2.3 secs
Computing kpt #: 18
total cpu time spent up to now is 2.3 secs
Computing kpt #: 19
total cpu time spent up to now is 2.4 secs
Computing kpt #: 20
total cpu time spent up to now is 2.4 secs
Computing kpt #: 21
total cpu time spent up to now is 2.5 secs
Computing kpt #: 22
total cpu time spent up to now is 2.5 secs
Computing kpt #: 23
total cpu time spent up to now is 2.6 secs
Computing kpt #: 24
total cpu time spent up to now is 2.6 secs
Computing kpt #: 25
total cpu time spent up to now is 2.7 secs
Computing kpt #: 26
total cpu time spent up to now is 2.7 secs
Computing kpt #: 27
total cpu time spent up to now is 2.8 secs
Computing kpt #: 28
total cpu time spent up to now is 2.9 secs
Computing kpt #: 29
total cpu time spent up to now is 2.9 secs
Computing kpt #: 30
total cpu time spent up to now is 3.0 secs
Computing kpt #: 31
total cpu time spent up to now is 3.0 secs
Computing kpt #: 32
total cpu time spent up to now is 3.1 secs
Computing kpt #: 33
total cpu time spent up to now is 3.1 secs
Computing kpt #: 34
total cpu time spent up to now is 3.2 secs
Computing kpt #: 35
total cpu time spent up to now is 3.2 secs
Computing kpt #: 36
total cpu time spent up to now is 3.3 secs
Computing kpt #: 37
total cpu time spent up to now is 3.4 secs
Computing kpt #: 38
total cpu time spent up to now is 3.4 secs
Computing kpt #: 39
total cpu time spent up to now is 3.5 secs
Computing kpt #: 40
total cpu time spent up to now is 3.6 secs
Computing kpt #: 41
total cpu time spent up to now is 3.6 secs
Computing kpt #: 42
total cpu time spent up to now is 3.7 secs
Computing kpt #: 43
total cpu time spent up to now is 3.8 secs
Computing kpt #: 44
total cpu time spent up to now is 3.8 secs
Computing kpt #: 45
total cpu time spent up to now is 3.9 secs
Computing kpt #: 46
total cpu time spent up to now is 4.0 secs
Computing kpt #: 47
total cpu time spent up to now is 4.1 secs
Computing kpt #: 48
total cpu time spent up to now is 4.1 secs
Computing kpt #: 49
total cpu time spent up to now is 4.2 secs
Computing kpt #: 50
total cpu time spent up to now is 4.3 secs
Computing kpt #: 51
total cpu time spent up to now is 4.4 secs
Computing kpt #: 52
total cpu time spent up to now is 4.4 secs
Computing kpt #: 53
total cpu time spent up to now is 4.5 secs
Computing kpt #: 54
total cpu time spent up to now is 4.6 secs
Computing kpt #: 55
total cpu time spent up to now is 4.7 secs
Computing kpt #: 56
total cpu time spent up to now is 4.8 secs
Computing kpt #: 57
total cpu time spent up to now is 4.8 secs
Computing kpt #: 58
total cpu time spent up to now is 4.9 secs
Computing kpt #: 59
total cpu time spent up to now is 5.0 secs
Computing kpt #: 60
total cpu time spent up to now is 5.1 secs
Computing kpt #: 61
total cpu time spent up to now is 5.2 secs
Computing kpt #: 62
total cpu time spent up to now is 5.2 secs
Computing kpt #: 63
total cpu time spent up to now is 5.3 secs
Computing kpt #: 64
total cpu time spent up to now is 5.4 secs
Computing kpt #: 65
total cpu time spent up to now is 5.5 secs
Computing kpt #: 66
total cpu time spent up to now is 5.6 secs
Computing kpt #: 67
total cpu time spent up to now is 5.6 secs
Computing kpt #: 68
total cpu time spent up to now is 5.7 secs
Computing kpt #: 69
total cpu time spent up to now is 5.8 secs
Computing kpt #: 70
total cpu time spent up to now is 5.9 secs
Computing kpt #: 71
total cpu time spent up to now is 6.0 secs
Computing kpt #: 72
total cpu time spent up to now is 6.0 secs
Computing kpt #: 73
total cpu time spent up to now is 6.1 secs
Computing kpt #: 74
total cpu time spent up to now is 6.2 secs
Computing kpt #: 75
total cpu time spent up to now is 6.3 secs
Computing kpt #: 76
total cpu time spent up to now is 6.3 secs
Computing kpt #: 77
total cpu time spent up to now is 6.4 secs
Computing kpt #: 78
total cpu time spent up to now is 6.5 secs
Computing kpt #: 79
total cpu time spent up to now is 6.6 secs
Computing kpt #: 80
total cpu time spent up to now is 6.6 secs
Computing kpt #: 81
total cpu time spent up to now is 6.7 secs
Computing kpt #: 82
total cpu time spent up to now is 6.8 secs
Computing kpt #: 83
total cpu time spent up to now is 6.8 secs
Computing kpt #: 84
total cpu time spent up to now is 6.9 secs
Computing kpt #: 85
total cpu time spent up to now is 7.0 secs
Computing kpt #: 86
total cpu time spent up to now is 7.0 secs
Computing kpt #: 87
total cpu time spent up to now is 7.1 secs
Computing kpt #: 88
total cpu time spent up to now is 7.2 secs
Computing kpt #: 89
total cpu time spent up to now is 7.2 secs
Computing kpt #: 90
total cpu time spent up to now is 7.3 secs
Computing kpt #: 91
total cpu time spent up to now is 7.4 secs
Computing kpt #: 92
total cpu time spent up to now is 7.4 secs
Computing kpt #: 93
total cpu time spent up to now is 7.5 secs
Computing kpt #: 94
total cpu time spent up to now is 7.5 secs
Computing kpt #: 95
total cpu time spent up to now is 7.6 secs
Computing kpt #: 96
total cpu time spent up to now is 7.7 secs
Computing kpt #: 97
total cpu time spent up to now is 7.7 secs
Computing kpt #: 98
total cpu time spent up to now is 7.8 secs
Computing kpt #: 99
total cpu time spent up to now is 8.0 secs
Computing kpt #: 100
total cpu time spent up to now is 8.1 secs
Computing kpt #: 101
total cpu time spent up to now is 8.1 secs
Computing kpt #: 102
total cpu time spent up to now is 8.2 secs
Computing kpt #: 103
total cpu time spent up to now is 8.3 secs
Computing kpt #: 104
total cpu time spent up to now is 8.4 secs
Computing kpt #: 105
total cpu time spent up to now is 8.4 secs
Computing kpt #: 106
total cpu time spent up to now is 8.5 secs
Computing kpt #: 107
total cpu time spent up to now is 8.6 secs
Computing kpt #: 108
total cpu time spent up to now is 8.6 secs
Computing kpt #: 109
total cpu time spent up to now is 8.7 secs
Computing kpt #: 110
total cpu time spent up to now is 8.8 secs
Computing kpt #: 111
total cpu time spent up to now is 8.8 secs
Computing kpt #: 112
total cpu time spent up to now is 8.9 secs
Computing kpt #: 113
total cpu time spent up to now is 9.0 secs
Computing kpt #: 114
total cpu time spent up to now is 9.0 secs
Computing kpt #: 115
total cpu time spent up to now is 9.1 secs
Computing kpt #: 116
total cpu time spent up to now is 9.2 secs
Computing kpt #: 117
total cpu time spent up to now is 9.3 secs
Computing kpt #: 118
total cpu time spent up to now is 9.3 secs
Computing kpt #: 119
total cpu time spent up to now is 9.4 secs
Computing kpt #: 120
total cpu time spent up to now is 9.5 secs
Computing kpt #: 121
total cpu time spent up to now is 9.5 secs
Computing kpt #: 122
total cpu time spent up to now is 9.6 secs
Computing kpt #: 123
total cpu time spent up to now is 9.7 secs
Computing kpt #: 124
total cpu time spent up to now is 9.7 secs
Computing kpt #: 125
total cpu time spent up to now is 9.8 secs
Computing kpt #: 126
total cpu time spent up to now is 9.9 secs
Computing kpt #: 127
total cpu time spent up to now is 9.9 secs
Computing kpt #: 128
total cpu time spent up to now is 10.0 secs
Computing kpt #: 129
total cpu time spent up to now is 10.1 secs
Computing kpt #: 130
total cpu time spent up to now is 10.1 secs
Computing kpt #: 131
total cpu time spent up to now is 10.2 secs
Computing kpt #: 132
total cpu time spent up to now is 10.3 secs
Computing kpt #: 133
total cpu time spent up to now is 10.4 secs
Computing kpt #: 134
total cpu time spent up to now is 10.5 secs
Computing kpt #: 135
total cpu time spent up to now is 10.6 secs
Computing kpt #: 136
total cpu time spent up to now is 10.6 secs
Computing kpt #: 137
total cpu time spent up to now is 10.7 secs
Computing kpt #: 138
total cpu time spent up to now is 10.8 secs
Computing kpt #: 139
total cpu time spent up to now is 11.0 secs
Computing kpt #: 140
total cpu time spent up to now is 11.1 secs
Computing kpt #: 141
total cpu time spent up to now is 11.1 secs
Computing kpt #: 142
total cpu time spent up to now is 11.2 secs
Computing kpt #: 143
total cpu time spent up to now is 11.3 secs
Computing kpt #: 144
total cpu time spent up to now is 11.4 secs
Computing kpt #: 145
total cpu time spent up to now is 11.5 secs
Computing kpt #: 146
total cpu time spent up to now is 11.6 secs
Computing kpt #: 147
total cpu time spent up to now is 11.7 secs
Computing kpt #: 148
total cpu time spent up to now is 11.7 secs
Computing kpt #: 149
total cpu time spent up to now is 11.8 secs
Computing kpt #: 150
total cpu time spent up to now is 11.9 secs
Computing kpt #: 151
total cpu time spent up to now is 12.0 secs
Computing kpt #: 152
total cpu time spent up to now is 12.0 secs
Computing kpt #: 153
total cpu time spent up to now is 12.1 secs
Computing kpt #: 154
total cpu time spent up to now is 12.1 secs
Computing kpt #: 155
total cpu time spent up to now is 12.2 secs
Computing kpt #: 156
total cpu time spent up to now is 12.3 secs
Computing kpt #: 157
total cpu time spent up to now is 12.3 secs
Computing kpt #: 158
total cpu time spent up to now is 12.4 secs
Computing kpt #: 159
total cpu time spent up to now is 12.4 secs
Computing kpt #: 160
total cpu time spent up to now is 12.5 secs
Computing kpt #: 161
total cpu time spent up to now is 12.6 secs
Computing kpt #: 162
total cpu time spent up to now is 12.6 secs
Computing kpt #: 163
total cpu time spent up to now is 12.7 secs
Computing kpt #: 164
total cpu time spent up to now is 12.7 secs
Computing kpt #: 165
total cpu time spent up to now is 12.8 secs
Computing kpt #: 166
total cpu time spent up to now is 12.8 secs
Computing kpt #: 167
total cpu time spent up to now is 12.9 secs
Computing kpt #: 168
total cpu time spent up to now is 12.9 secs
Computing kpt #: 169
total cpu time spent up to now is 13.0 secs
Computing kpt #: 170
total cpu time spent up to now is 13.1 secs
Computing kpt #: 171
total cpu time spent up to now is 13.1 secs
Computing kpt #: 172
total cpu time spent up to now is 13.2 secs
Computing kpt #: 173
total cpu time spent up to now is 13.2 secs
Computing kpt #: 174
total cpu time spent up to now is 13.3 secs
Computing kpt #: 175
total cpu time spent up to now is 13.3 secs
Computing kpt #: 176
total cpu time spent up to now is 13.4 secs
Computing kpt #: 177
total cpu time spent up to now is 13.4 secs
Computing kpt #: 178
total cpu time spent up to now is 13.5 secs
Computing kpt #: 179
total cpu time spent up to now is 13.5 secs
Computing kpt #: 180
total cpu time spent up to now is 13.6 secs
Computing kpt #: 181
total cpu time spent up to now is 13.6 secs
Computing kpt #: 182
total cpu time spent up to now is 13.7 secs
Computing kpt #: 183
total cpu time spent up to now is 13.7 secs
Computing kpt #: 184
total cpu time spent up to now is 13.7 secs
Computing kpt #: 185
total cpu time spent up to now is 13.8 secs
Computing kpt #: 186
total cpu time spent up to now is 13.9 secs
Computing kpt #: 187
total cpu time spent up to now is 13.9 secs
Computing kpt #: 188
total cpu time spent up to now is 14.0 secs
Computing kpt #: 189
total cpu time spent up to now is 14.0 secs
Computing kpt #: 190
total cpu time spent up to now is 14.1 secs
Computing kpt #: 191
total cpu time spent up to now is 14.1 secs
Computing kpt #: 192
total cpu time spent up to now is 14.2 secs
Computing kpt #: 193
total cpu time spent up to now is 14.2 secs
Computing kpt #: 194
total cpu time spent up to now is 14.3 secs
Computing kpt #: 195
total cpu time spent up to now is 14.3 secs
Computing kpt #: 196
total cpu time spent up to now is 14.4 secs
Computing kpt #: 197
total cpu time spent up to now is 14.4 secs
Computing kpt #: 198
total cpu time spent up to now is 14.5 secs
Computing kpt #: 199
total cpu time spent up to now is 14.6 secs
Computing kpt #: 200
total cpu time spent up to now is 14.6 secs
Computing kpt #: 201
total cpu time spent up to now is 14.7 secs
Computing kpt #: 202
total cpu time spent up to now is 14.7 secs
Computing kpt #: 203
total cpu time spent up to now is 14.8 secs
Computing kpt #: 204
total cpu time spent up to now is 14.8 secs
Computing kpt #: 205
total cpu time spent up to now is 14.9 secs
Computing kpt #: 206
total cpu time spent up to now is 15.0 secs
Computing kpt #: 207
total cpu time spent up to now is 15.0 secs
Computing kpt #: 208
total cpu time spent up to now is 15.1 secs
Computing kpt #: 209
total cpu time spent up to now is 15.1 secs
Computing kpt #: 210
total cpu time spent up to now is 15.2 secs
Computing kpt #: 211
total cpu time spent up to now is 15.3 secs
Computing kpt #: 212
total cpu time spent up to now is 15.3 secs
Computing kpt #: 213
total cpu time spent up to now is 15.4 secs
Computing kpt #: 214
total cpu time spent up to now is 15.5 secs
Computing kpt #: 215
total cpu time spent up to now is 15.6 secs
Computing kpt #: 216
total cpu time spent up to now is 15.6 secs
Computing kpt #: 217
total cpu time spent up to now is 15.7 secs
Computing kpt #: 218
total cpu time spent up to now is 15.9 secs
Computing kpt #: 219
total cpu time spent up to now is 16.0 secs
Computing kpt #: 220
total cpu time spent up to now is 16.1 secs
Computing kpt #: 221
total cpu time spent up to now is 16.3 secs
Computing kpt #: 222
total cpu time spent up to now is 16.4 secs
Computing kpt #: 223
total cpu time spent up to now is 16.6 secs
Computing kpt #: 224
total cpu time spent up to now is 16.7 secs
Computing kpt #: 225
total cpu time spent up to now is 16.9 secs
Computing kpt #: 226
total cpu time spent up to now is 17.1 secs
Computing kpt #: 227
total cpu time spent up to now is 17.2 secs
Computing kpt #: 228
total cpu time spent up to now is 17.4 secs
Computing kpt #: 229
total cpu time spent up to now is 17.6 secs
Computing kpt #: 230
total cpu time spent up to now is 17.7 secs
Computing kpt #: 231
total cpu time spent up to now is 17.9 secs
Computing kpt #: 232
total cpu time spent up to now is 18.1 secs
Computing kpt #: 233
total cpu time spent up to now is 18.2 secs
Computing kpt #: 234
total cpu time spent up to now is 18.4 secs
Computing kpt #: 235
total cpu time spent up to now is 18.7 secs
Computing kpt #: 236
total cpu time spent up to now is 18.9 secs
Computing kpt #: 237
total cpu time spent up to now is 19.1 secs
Computing kpt #: 238
total cpu time spent up to now is 19.4 secs
Computing kpt #: 239
total cpu time spent up to now is 19.6 secs
Computing kpt #: 240
total cpu time spent up to now is 19.8 secs
Computing kpt #: 241
total cpu time spent up to now is 19.9 secs
Computing kpt #: 242
total cpu time spent up to now is 20.1 secs
Computing kpt #: 243
total cpu time spent up to now is 20.3 secs
Computing kpt #: 244
total cpu time spent up to now is 20.5 secs
Computing kpt #: 245
total cpu time spent up to now is 20.6 secs
Computing kpt #: 246
total cpu time spent up to now is 20.8 secs
Computing kpt #: 247
total cpu time spent up to now is 20.9 secs
Computing kpt #: 248
total cpu time spent up to now is 21.1 secs
Computing kpt #: 249
total cpu time spent up to now is 21.3 secs
Computing kpt #: 250
total cpu time spent up to now is 21.4 secs
Computing kpt #: 251
total cpu time spent up to now is 21.5 secs
Computing kpt #: 252
total cpu time spent up to now is 21.6 secs
Computing kpt #: 253
total cpu time spent up to now is 21.7 secs
Computing kpt #: 254
total cpu time spent up to now is 21.7 secs
Computing kpt #: 255
total cpu time spent up to now is 21.8 secs
Computing kpt #: 256
total cpu time spent up to now is 21.9 secs
Computing kpt #: 257
total cpu time spent up to now is 21.9 secs
Computing kpt #: 258
total cpu time spent up to now is 22.0 secs
Computing kpt #: 259
total cpu time spent up to now is 22.1 secs
Computing kpt #: 260
total cpu time spent up to now is 22.1 secs
Computing kpt #: 261
total cpu time spent up to now is 22.2 secs
Computing kpt #: 262
total cpu time spent up to now is 22.3 secs
Computing kpt #: 263
total cpu time spent up to now is 22.4 secs
Computing kpt #: 264
total cpu time spent up to now is 22.4 secs
Computing kpt #: 265
total cpu time spent up to now is 22.5 secs
Computing kpt #: 266
total cpu time spent up to now is 22.6 secs
Computing kpt #: 267
total cpu time spent up to now is 22.6 secs
Computing kpt #: 268
total cpu time spent up to now is 22.7 secs
Computing kpt #: 269
total cpu time spent up to now is 22.8 secs
Computing kpt #: 270
total cpu time spent up to now is 22.9 secs
Computing kpt #: 271
total cpu time spent up to now is 22.9 secs
Computing kpt #: 272
total cpu time spent up to now is 23.0 secs
Computing kpt #: 273
total cpu time spent up to now is 23.1 secs
Computing kpt #: 274
total cpu time spent up to now is 23.2 secs
Computing kpt #: 275
total cpu time spent up to now is 23.3 secs
Computing kpt #: 276
total cpu time spent up to now is 23.4 secs
Computing kpt #: 277
total cpu time spent up to now is 23.5 secs
Computing kpt #: 278
total cpu time spent up to now is 23.6 secs
Computing kpt #: 279
total cpu time spent up to now is 23.7 secs
Computing kpt #: 280
total cpu time spent up to now is 23.8 secs
Computing kpt #: 281
total cpu time spent up to now is 23.8 secs
Computing kpt #: 282
total cpu time spent up to now is 23.9 secs
Computing kpt #: 283
total cpu time spent up to now is 24.0 secs
Computing kpt #: 284
total cpu time spent up to now is 24.1 secs
Computing kpt #: 285
total cpu time spent up to now is 24.2 secs
Computing kpt #: 286
total cpu time spent up to now is 24.3 secs
Computing kpt #: 287
total cpu time spent up to now is 24.4 secs
Computing kpt #: 288
total cpu time spent up to now is 24.5 secs
Computing kpt #: 289
total cpu time spent up to now is 24.5 secs
Computing kpt #: 290
total cpu time spent up to now is 24.6 secs
Computing kpt #: 291
total cpu time spent up to now is 24.7 secs
Computing kpt #: 292
total cpu time spent up to now is 24.8 secs
Computing kpt #: 293
total cpu time spent up to now is 24.8 secs
Computing kpt #: 294
total cpu time spent up to now is 24.9 secs
Computing kpt #: 295
total cpu time spent up to now is 25.0 secs
Computing kpt #: 296
total cpu time spent up to now is 25.0 secs
Computing kpt #: 297
total cpu time spent up to now is 25.1 secs
Computing kpt #: 298
total cpu time spent up to now is 25.2 secs
Computing kpt #: 299
total cpu time spent up to now is 25.2 secs
Computing kpt #: 300
total cpu time spent up to now is 25.3 secs
Computing kpt #: 301
total cpu time spent up to now is 25.3 secs
Computing kpt #: 302
total cpu time spent up to now is 25.4 secs
Computing kpt #: 303
total cpu time spent up to now is 25.5 secs
Computing kpt #: 304
total cpu time spent up to now is 25.5 secs
Computing kpt #: 305
total cpu time spent up to now is 25.6 secs
Computing kpt #: 306
total cpu time spent up to now is 25.7 secs
Computing kpt #: 307
total cpu time spent up to now is 25.7 secs
Computing kpt #: 308
total cpu time spent up to now is 25.8 secs
Computing kpt #: 309
total cpu time spent up to now is 25.9 secs
Computing kpt #: 310
total cpu time spent up to now is 25.9 secs
Computing kpt #: 311
total cpu time spent up to now is 26.0 secs
Computing kpt #: 312
total cpu time spent up to now is 26.1 secs
Computing kpt #: 313
total cpu time spent up to now is 26.1 secs
Computing kpt #: 314
total cpu time spent up to now is 26.2 secs
Computing kpt #: 315
total cpu time spent up to now is 26.3 secs
Computing kpt #: 316
total cpu time spent up to now is 26.3 secs
Computing kpt #: 317
total cpu time spent up to now is 26.4 secs
Computing kpt #: 318
total cpu time spent up to now is 26.5 secs
Computing kpt #: 319
total cpu time spent up to now is 26.6 secs
Computing kpt #: 320
total cpu time spent up to now is 26.6 secs
Computing kpt #: 321
total cpu time spent up to now is 26.7 secs
Computing kpt #: 322
total cpu time spent up to now is 26.8 secs
Computing kpt #: 323
total cpu time spent up to now is 26.9 secs
Computing kpt #: 324
total cpu time spent up to now is 27.0 secs
Computing kpt #: 325
total cpu time spent up to now is 27.1 secs
Computing kpt #: 326
total cpu time spent up to now is 27.2 secs
Computing kpt #: 327
total cpu time spent up to now is 27.4 secs
Computing kpt #: 328
total cpu time spent up to now is 27.5 secs
Computing kpt #: 329
total cpu time spent up to now is 27.7 secs
Computing kpt #: 330
total cpu time spent up to now is 27.8 secs
Computing kpt #: 331
total cpu time spent up to now is 28.0 secs
Computing kpt #: 332
total cpu time spent up to now is 28.2 secs
Computing kpt #: 333
total cpu time spent up to now is 28.4 secs
Computing kpt #: 334
total cpu time spent up to now is 28.6 secs
Computing kpt #: 335
total cpu time spent up to now is 28.9 secs
Computing kpt #: 336
total cpu time spent up to now is 29.0 secs
Computing kpt #: 337
total cpu time spent up to now is 29.2 secs
Computing kpt #: 338
total cpu time spent up to now is 29.4 secs
Computing kpt #: 339
c_bands: 1 eigenvalues not converged
total cpu time spent up to now is 29.7 secs
Computing kpt #: 340
total cpu time spent up to now is 29.9 secs
Computing kpt #: 341
total cpu time spent up to now is 30.0 secs
Computing kpt #: 342
total cpu time spent up to now is 30.2 secs
Computing kpt #: 343
total cpu time spent up to now is 30.4 secs
Computing kpt #: 344
total cpu time spent up to now is 30.7 secs
Computing kpt #: 345
total cpu time spent up to now is 30.8 secs
Computing kpt #: 346
total cpu time spent up to now is 31.0 secs
Computing kpt #: 347
total cpu time spent up to now is 31.2 secs
Computing kpt #: 348
total cpu time spent up to now is 31.3 secs
Computing kpt #: 349
total cpu time spent up to now is 31.5 secs
Computing kpt #: 350
total cpu time spent up to now is 31.7 secs
Computing kpt #: 351
total cpu time spent up to now is 31.8 secs
Computing kpt #: 352
total cpu time spent up to now is 32.0 secs
Computing kpt #: 353
total cpu time spent up to now is 32.2 secs
Computing kpt #: 354
total cpu time spent up to now is 32.3 secs
Computing kpt #: 355
total cpu time spent up to now is 32.4 secs
Computing kpt #: 356
total cpu time spent up to now is 32.5 secs
Computing kpt #: 357
total cpu time spent up to now is 32.6 secs
Computing kpt #: 358
total cpu time spent up to now is 32.7 secs
Computing kpt #: 359
total cpu time spent up to now is 32.8 secs
Computing kpt #: 360
total cpu time spent up to now is 32.8 secs
Computing kpt #: 361
total cpu time spent up to now is 32.9 secs
Computing kpt #: 362
total cpu time spent up to now is 33.0 secs
Computing kpt #: 363
total cpu time spent up to now is 33.0 secs
Computing kpt #: 364
total cpu time spent up to now is 33.1 secs
Computing kpt #: 365
total cpu time spent up to now is 33.2 secs
Computing kpt #: 366
total cpu time spent up to now is 33.3 secs
Computing kpt #: 367
total cpu time spent up to now is 33.3 secs
Computing kpt #: 368
total cpu time spent up to now is 33.4 secs
Computing kpt #: 369
total cpu time spent up to now is 33.5 secs
Computing kpt #: 370
total cpu time spent up to now is 33.5 secs
Computing kpt #: 371
total cpu time spent up to now is 33.6 secs
Computing kpt #: 372
total cpu time spent up to now is 33.7 secs
Computing kpt #: 373
total cpu time spent up to now is 33.8 secs
Computing kpt #: 374
total cpu time spent up to now is 33.8 secs
Computing kpt #: 375
total cpu time spent up to now is 33.9 secs
Computing kpt #: 376
total cpu time spent up to now is 34.0 secs
Computing kpt #: 377
total cpu time spent up to now is 34.0 secs
Computing kpt #: 378
total cpu time spent up to now is 34.1 secs
Computing kpt #: 379
total cpu time spent up to now is 34.2 secs
Computing kpt #: 380
total cpu time spent up to now is 34.3 secs
Computing kpt #: 381
total cpu time spent up to now is 34.3 secs
Computing kpt #: 382
total cpu time spent up to now is 34.4 secs
Computing kpt #: 383
total cpu time spent up to now is 34.5 secs
Computing kpt #: 384
total cpu time spent up to now is 34.5 secs
Computing kpt #: 385
total cpu time spent up to now is 34.6 secs
Computing kpt #: 386
total cpu time spent up to now is 34.7 secs
Computing kpt #: 387
total cpu time spent up to now is 34.8 secs
Computing kpt #: 388
total cpu time spent up to now is 34.9 secs
Computing kpt #: 389
total cpu time spent up to now is 34.9 secs
Computing kpt #: 390
total cpu time spent up to now is 35.0 secs
Computing kpt #: 391
total cpu time spent up to now is 35.1 secs
Computing kpt #: 392
total cpu time spent up to now is 35.2 secs
Computing kpt #: 393
total cpu time spent up to now is 35.2 secs
Computing kpt #: 394
total cpu time spent up to now is 35.3 secs
Computing kpt #: 395
total cpu time spent up to now is 35.4 secs
Computing kpt #: 396
total cpu time spent up to now is 35.5 secs
Computing kpt #: 397
total cpu time spent up to now is 35.6 secs
Computing kpt #: 398
total cpu time spent up to now is 35.7 secs
Computing kpt #: 399
total cpu time spent up to now is 35.7 secs
ethr = 1.00E-07, avg # of iterations = 19.3
total cpu time spent up to now is 35.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev):
-4.9846 -4.9846 7.5783 7.5783 7.7174 7.7174 7.7174 7.7174
9.6439 9.6439 9.6439 9.6439 9.7030 9.7030 10.3459 10.3459
10.3459 10.3459
k = 0.0083-0.0048 0.0068 ( 1459 PWs) bands (ev):
-4.9836 -4.9836 7.5713 7.5713 7.7064 7.7064 7.7139 7.7139
9.6444 9.6444 9.6498 9.6498 9.7065 9.7065 10.3466 10.3466
10.3594 10.3594
k = 0.0167-0.0096 0.0136 ( 1459 PWs) bands (ev):
-4.9804 -4.9804 7.5483 7.5483 7.6763 7.6763 7.7034 7.7034
9.6435 9.6435 9.6674 9.6674 9.7190 9.7190 10.3487 10.3487
10.3990 10.3990
k = 0.0250-0.0144 0.0204 ( 1459 PWs) bands (ev):
-4.9753 -4.9753 7.5032 7.5032 7.6366 7.6366 7.6864 7.6864
9.6380 9.6380 9.6962 9.6962 9.7436 9.7436 10.3522 10.3522
10.4615 10.4615
k = 0.0333-0.0192 0.0272 ( 1459 PWs) bands (ev):
-4.9680 -4.9680 7.4308 7.4308 7.5969 7.5969 7.6635 7.6635
9.6270 9.6270 9.7356 9.7356 9.7804 9.7804 10.3572 10.3572
10.5426 10.5426
k = 0.0417-0.0241 0.0340 ( 1455 PWs) bands (ev):
-4.9588 -4.9588 7.3341 7.3341 7.5593 7.5593 7.6353 7.6353
9.6111 9.6111 9.7847 9.7847 9.8282 9.8282 10.3635 10.3635
10.6376 10.6376
k = 0.0500-0.0289 0.0408 ( 1455 PWs) bands (ev):
-4.9475 -4.9475 7.2198 7.2198 7.5217 7.5217 7.6029 7.6029
9.5909 9.5909 9.8427 9.8427 9.8856 9.8856 10.3713 10.3713
10.7419 10.7419
k = 0.0583-0.0337 0.0476 ( 1455 PWs) bands (ev):
-4.9344 -4.9344 7.0934 7.0934 7.4828 7.4828 7.5668 7.5668
9.5669 9.5669 9.9087 9.9087 9.9515 9.9515 10.3805 10.3805
10.8515 10.8515
k = 0.0667-0.0385 0.0544 ( 1447 PWs) bands (ev):
-4.9193 -4.9193 6.9589 6.9589 7.4422 7.4422 7.5280 7.5280
9.5393 9.5393 9.9819 9.9819 10.0248 10.0248 10.3911 10.3911
10.9628 10.9628
k = 0.0750-0.0433 0.0612 ( 1447 PWs) bands (ev):
-4.9024 -4.9024 6.8191 6.8191 7.4002 7.4002 7.4871 7.4871
9.5085 9.5085 10.0616 10.0616 10.1045 10.1045 10.4032 10.4032
11.0733 11.0733
k = 0.0833-0.0481 0.0680 ( 1443 PWs) bands (ev):
-4.8838 -4.8838 6.6761 6.6761 7.3571 7.3571 7.4448 7.4448
9.4745 9.4745 10.1470 10.1470 10.1896 10.1896 10.4170 10.4170
11.1809 11.1809
k = 0.0917-0.0529 0.0748 ( 1443 PWs) bands (ev):
-4.8636 -4.8636 6.5316 6.5316 7.3133 7.3133 7.4016 7.4016
9.4377 9.4377 10.2375 10.2375 10.2791 10.2791 10.4330 10.4330
11.2844 11.2844
k = 0.1000-0.0577 0.0816 ( 1443 PWs) bands (ev):
-4.8417 -4.8417 6.3869 6.3869 7.2692 7.2692 7.3580 7.3580
9.3982 9.3982 10.3324 10.3324 10.3695 10.3695 10.4538 10.4538
11.3830 11.3830
k = 0.1083-0.0625 0.0885 ( 1447 PWs) bands (ev):
-4.8184 -4.8184 6.2431 6.2431 7.2251 7.2251 7.3144 7.3144
9.3564 9.3564 10.4313 10.4313 10.4405 10.4405 10.4993 10.4993
11.4766 11.4766
k = 0.1167-0.0674 0.0953 ( 1439 PWs) bands (ev):
-4.7936 -4.7936 6.1009 6.1009 7.1813 7.1813 7.2712 7.2712
9.3124 9.3124 10.4711 10.4711 10.5336 10.5336 10.5897 10.5897
11.5654 11.5654
k = 0.1250-0.0722 0.1021 ( 1439 PWs) bands (ev):
-4.7677 -4.7677 5.9612 5.9612 7.1382 7.1382 7.2286 7.2286
9.2664 9.2664 10.4932 10.4932 10.6389 10.6389 10.6929 10.6929
11.6497 11.6497
k = 0.1333-0.0770 0.1089 ( 1439 PWs) bands (ev):
-4.7405 -4.7405 5.8245 5.8245 7.0958 7.0958 7.1868 7.1868
9.2186 9.2186 10.5147 10.5147 10.7468 10.7468 10.8005 10.8005
11.7302 11.7302
k = 0.1417-0.0818 0.1157 ( 1439 PWs) bands (ev):
-4.7124 -4.7124 5.6914 5.6914 7.0545 7.0545 7.1461 7.1461
9.1694 9.1694 10.5367 10.5367 10.8568 10.8568 10.9108 10.9108
11.8073 11.8073
k = 0.1500-0.0866 0.1225 ( 1447 PWs) bands (ev):
-4.6833 -4.6833 5.5622 5.5622 7.0143 7.0143 7.1066 7.1066
9.1188 9.1188 10.5595 10.5595 10.9686 10.9686 11.0231 11.0231
11.8819 11.8819
k = 0.1583-0.0914 0.1293 ( 1447 PWs) bands (ev):
-4.6535 -4.6535 5.4373 5.4373 6.9754 6.9754 7.0685 7.0685
9.0671 9.0671 10.5831 10.5831 11.0817 11.0817 11.1370 11.1370
11.9543 11.9543
k = 0.1667-0.0962 0.1361 ( 1447 PWs) bands (ev):
-4.6231 -4.6231 5.3172 5.3172 6.9379 6.9379 7.0318 7.0318
9.0145 9.0145 10.6076 10.6076 11.1958 11.1958 11.2519 11.2519
12.0252 12.0252
k = 0.1750-0.1010 0.1429 ( 1447 PWs) bands (ev):
-4.5922 -4.5922 5.2021 5.2021 6.9020 6.9020 6.9966 6.9966
8.9613 8.9613 10.6330 10.6330 11.3106 11.3106 11.3676 11.3676
12.0949 12.0949
k = 0.1833-0.1058 0.1497 ( 1459 PWs) bands (ev):
-4.5610 -4.5610 5.0923 5.0923 6.8675 6.8675 6.9630 6.9630
8.9074 8.9074 10.6592 10.6592 11.4255 11.4255 11.4835 11.4835
12.1639 12.1639
k = 0.1917-0.1107 0.1565 ( 1463 PWs) bands (ev):
-4.5296 -4.5296 4.9880 4.9880 6.8347 6.8347 6.9311 6.9311
8.8533 8.8533 10.6862 10.6862 11.5402 11.5402 11.5993 11.5993
12.2324 12.2324
k = 0.2000-0.1155 0.1633 ( 1463 PWs) bands (ev):
-4.4983 -4.4983 4.8894 4.8894 6.8035 6.8035 6.9009 6.9009
8.7990 8.7990 10.7139 10.7139 11.6544 11.6544 11.7146 11.7146
12.3007 12.3007
k = 0.2083-0.1203 0.1701 ( 1463 PWs) bands (ev):
-4.4670 -4.4670 4.7968 4.7968 6.7739 6.7739 6.8724 6.8724
8.7446 8.7446 10.7422 10.7422 11.7675 11.7675 11.8290 11.8290
12.3690 12.3690
k = 0.2167-0.1251 0.1769 ( 1459 PWs) bands (ev):
-4.4361 -4.4361 4.7102 4.7102 6.7461 6.7461 6.8455 6.8455
8.6904 8.6904 10.7711 10.7711 11.8793 11.8793 11.9420 11.9420
12.4375 12.4375
k = 0.2250-0.1299 0.1837 ( 1459 PWs) bands (ev):
-4.4056 -4.4056 4.6298 4.6298 6.7199 6.7199 6.8204 6.8204
8.6365 8.6365 10.8005 10.8005 11.9891 11.9891 12.0533 12.0533
12.5063 12.5063
k = 0.2333-0.1347 0.1905 ( 1459 PWs) bands (ev):
-4.3757 -4.3757 4.5558 4.5558 6.6953 6.6953 6.7970 6.7970
8.5831 8.5831 10.8304 10.8304 12.0967 12.0967 12.1623 12.1623
12.5754 12.5754
k = 0.2417-0.1395 0.1973 ( 1475 PWs) bands (ev):
-4.3465 -4.3465 4.4882 4.4882 6.6724 6.6724 6.7752 6.7752
8.5302 8.5302 10.8607 10.8607 12.2016 12.2016 12.2686 12.2686
12.6450 12.6450
k = 0.2500-0.1443 0.2041 ( 1475 PWs) bands (ev):
-4.3182 -4.3182 4.4270 4.4270 6.6512 6.6512 6.7551 6.7551
8.4779 8.4779 10.8912 10.8912 12.3032 12.3032 12.3719 12.3719
12.7149 12.7149
k = 0.2583-0.1491 0.2109 ( 1475 PWs) bands (ev):
-4.2908 -4.2908 4.3723 4.3723 6.6315 6.6315 6.7367 6.7367
8.4265 8.4265 10.9220 10.9220 12.4013 12.4013 12.4716 12.4716
12.7853 12.7853
k = 0.2667-0.1540 0.2177 ( 1459 PWs) bands (ev):
-4.2646 -4.2646 4.3242 4.3242 6.6134 6.6134 6.7198 6.7198
8.3760 8.3760 10.9530 10.9530 12.4953 12.4953 12.5673 12.5673
12.8560 12.8560
k = 0.2750-0.1588 0.2245 ( 1451 PWs) bands (ev):
-4.2395 -4.2395 4.2824 4.2824 6.5969 6.5969 6.7044 6.7044
8.3264 8.3264 10.9840 10.9840 12.5850 12.5850 12.6586 12.6586
12.9270 12.9270
k = 0.2833-0.1636 0.2313 ( 1451 PWs) bands (ev):
-4.2157 -4.2157 4.2471 4.2471 6.5818 6.5818 6.6905 6.6905
8.2780 8.2780 11.0150 11.0150 12.6700 12.6700 12.7451 12.7451
12.9982 12.9982
k = 0.2917-0.1684 0.2381 ( 1451 PWs) bands (ev):
-4.1932 -4.1932 4.2180 4.2180 6.5681 6.5681 6.6781 6.6781
8.2308 8.2308 11.0458 11.0458 12.7499 12.7499 12.8265 12.8265
13.0693 13.0693
k = 0.3000-0.1732 0.2449 ( 1455 PWs) bands (ev):
-4.1721 -4.1721 4.1950 4.1950 6.5558 6.5558 6.6670 6.6670
8.1849 8.1849 11.0765 11.0765 12.8246 12.8246 12.9025 12.9025
13.1404 13.1404
k = 0.3083-0.1780 0.2518 ( 1455 PWs) bands (ev):
-4.1525 -4.1525 4.1780 4.1780 6.5448 6.5448 6.6572 6.6572
8.1403 8.1403 11.1068 11.1068 12.8939 12.8939 12.9729 12.9729
13.2111 13.2111
k = 0.3167-0.1828 0.2586 ( 1447 PWs) bands (ev):
-4.1343 -4.1343 4.1667 4.1667 6.5350 6.5350 6.6487 6.6487
8.0971 8.0971 11.1368 11.1368 12.9576 12.9576 13.0375 13.0375
13.2815 13.2815
k = 0.3250-0.1876 0.2654 ( 1447 PWs) bands (ev):
-4.1175 -4.1175 4.1609 4.1609 6.5264 6.5264 6.6413 6.6413
8.0555 8.0555 11.1663 11.1663 13.0156 13.0156 13.0962 13.0962
13.3512 13.3512
k = 0.3333-0.1925 0.2722 ( 1447 PWs) bands (ev):
-4.1023 -4.1023 4.1602 4.1602 6.5189 6.5189 6.6350 6.6350
8.0154 8.0154 11.1952 11.1952 13.0679 13.0679 13.1490 13.1490
13.4201 13.4201
k = 0.3417-0.1973 0.2790 ( 1451 PWs) bands (ev):
-4.0884 -4.0884 4.1644 4.1644 6.5124 6.5124 6.6297 6.6297
7.9769 7.9769 11.2235 11.2235 13.1146 13.1146 13.1961 13.1961
13.4880 13.4880
k = 0.3500-0.2021 0.2858 ( 1451 PWs) bands (ev):
-4.0759 -4.0759 4.1730 4.1730 6.5069 6.5069 6.6254 6.6254
7.9401 7.9401 11.2510 11.2510 13.1558 13.1558 13.2375 13.2375
13.5548 13.5548
k = 0.3583-0.2069 0.2926 ( 1451 PWs) bands (ev):
-4.0647 -4.0647 4.1856 4.1856 6.5023 6.5023 6.6219 6.6219
7.9050 7.9050 11.2777 11.2777 13.1917 13.1917 13.2734 13.2734
13.6201 13.6201
k = 0.3667-0.2117 0.2994 ( 1451 PWs) bands (ev):
-4.0548 -4.0548 4.2019 4.2019 6.4985 6.4985 6.6191 6.6191
7.8717 7.8717 11.3034 11.3034 13.2225 13.2225 13.3042 13.3042
13.6838 13.6838
k = 0.3750-0.2165 0.3062 ( 1455 PWs) bands (ev):
-4.0461 -4.0461 4.2212 4.2212 6.4954 6.4954 6.6171 6.6171
7.8402 7.8402 11.3281 11.3281 13.2486 13.2486 13.3302 13.3302
13.7455 13.7455
k = 0.3833-0.2213 0.3130 ( 1455 PWs) bands (ev):
-4.0385 -4.0385 4.2431 4.2431 6.4929 6.4929 6.6157 6.6157
7.8106 7.8106 11.3517 11.3517 13.2703 13.2703 13.3518 13.3518
13.8049 13.8049
k = 0.3917-0.2261 0.3198 ( 1455 PWs) bands (ev):
-4.0320 -4.0320 4.2670 4.2670 6.4911 6.4911 6.6147 6.6147
7.7828 7.7828 11.3741 11.3741 13.2881 13.2881 13.3695 13.3695
13.8615 13.8615
k = 0.4000-0.2309 0.3266 ( 1463 PWs) bands (ev):
-4.0264 -4.0264 4.2925 4.2925 6.4897 6.4897 6.6143 6.6143
7.7570 7.7570 11.3951 11.3951 13.3023 13.3023 13.3835 13.3835
13.9148 13.9148
k = 0.4083-0.2358 0.3334 ( 1459 PWs) bands (ev):
-4.0216 -4.0216 4.3188 4.3188 6.4887 6.4887 6.6142 6.6142
7.7332 7.7332 11.4149 11.4149 13.3134 13.3134 13.3945 13.3945
13.9641 13.9641
k = 0.4167-0.2406 0.3402 ( 1459 PWs) bands (ev):
-4.0177 -4.0177 4.3454 4.3454 6.4881 6.4881 6.6144 6.6144
7.7113 7.7113 11.4331 11.4331 13.3218 13.3218 13.4028 13.4028
14.0078 14.0078
k = 0.4250-0.2454 0.3470 ( 1468 PWs) bands (ev):
-4.0144 -4.0144 4.3718 4.3718 6.4878 6.4878 6.6148 6.6148
7.6914 7.6914 11.4499 11.4499 13.3279 13.3279 13.4089 13.4089
14.0435 14.0435
k = 0.4333-0.2502 0.3538 ( 1468 PWs) bands (ev):
-4.0117 -4.0117 4.3972 4.3972 6.4877 6.4877 6.6153 6.6153
7.6736 7.6736 11.4651 11.4651 13.3322 13.3322 13.4131 13.4131
14.0646 14.0646
k = 0.4417-0.2550 0.3606 ( 1468 PWs) bands (ev):
-4.0095 -4.0095 4.4213 4.4213 6.4878 6.4878 6.6160 6.6160
7.6578 7.6578 11.4787 11.4787 13.3349 13.3349 13.4159 13.4159
14.0577 14.0577
k = 0.4500-0.2598 0.3674 ( 1460 PWs) bands (ev):
-4.0078 -4.0078 4.4434 4.4434 6.4880 6.4880 6.6167 6.6167
7.6441 7.6441 11.4905 11.4905 13.3365 13.3365 13.4176 13.4176
14.0161 14.0161
k = 0.4583-0.2646 0.3742 ( 1460 PWs) bands (ev):
-4.0064 -4.0064 4.4630 4.4630 6.4882 6.4882 6.6174 6.6174
7.6325 7.6325 11.5006 11.5006 13.3373 13.3373 13.4185 13.4185
13.9590 13.9590
k = 0.4667-0.2694 0.3810 ( 1452 PWs) bands (ev):
-4.0054 -4.0054 4.4797 4.4797 6.4885 6.4885 6.6180 6.6180
7.6230 7.6230 11.5090 11.5090 13.3375 13.3375 13.4189 13.4189
13.9041 13.9041
k = 0.4750-0.2742 0.3878 ( 1444 PWs) bands (ev):
-4.0047 -4.0047 4.4931 4.4931 6.4887 6.4887 6.6185 6.6185
7.6156 7.6156 11.5155 11.5155 13.3373 13.3373 13.4190 13.4190
13.8583 13.8583
k = 0.4833-0.2791 0.3946 ( 1432 PWs) bands (ev):
-4.0042 -4.0042 4.5030 4.5030 6.4889 6.4889 6.6189 6.6189
7.6103 7.6103 11.5202 11.5202 13.3370 13.3370 13.4189 13.4189
13.8246 13.8246
k = 0.4917-0.2839 0.4014 ( 1432 PWs) bands (ev):
-4.0039 -4.0039 4.5089 4.5089 6.4890 6.4890 6.6191 6.6191
7.6071 7.6071 11.5230 11.5230 13.3368 13.3368 13.4188 13.4188
13.8040 13.8040
k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev):
-4.0038 -4.0038 4.5110 4.5110 6.4891 6.4891 6.6192 6.6192
7.6060 7.6060 11.5239 11.5239 13.3367 13.3367 13.4188 13.4188
13.7971 13.7971
k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev):
-4.0038 -4.0038 4.5110 4.5110 6.4891 6.4891 6.6192 6.6192
7.6060 7.6060 11.5239 11.5239 13.3367 13.3367 13.4188 13.4188
13.7971 13.7971
k = 0.5000-0.2791 0.4151 ( 1428 PWs) bands (ev):
-4.0032 -4.0032 4.5113 4.5113 6.4817 6.4817 6.6111 6.6111
7.6179 7.6179 11.5297 11.5297 13.3357 13.3357 13.4178 13.4178
13.7986 13.7986
k = 0.5000-0.2694 0.4219 ( 1442 PWs) bands (ev):
-4.0014 -4.0014 4.5124 4.5124 6.4601 6.4601 6.5876 6.5876
7.6523 7.6523 11.5468 11.5468 13.3325 13.3325 13.4149 13.4149
13.8028 13.8028
k = 0.5000-0.2598 0.4287 ( 1446 PWs) bands (ev):
-3.9985 -3.9985 4.5142 4.5142 6.4254 6.4254 6.5513 6.5513
7.7062 7.7062 11.5746 11.5746 13.3267 13.3267 13.4107 13.4107
13.8090 13.8090
k = 0.5000-0.2502 0.4355 ( 1450 PWs) bands (ev):
-3.9944 -3.9944 4.5168 4.5168 6.3794 6.3794 6.5045 6.5045
7.7758 7.7758 11.6121 11.6121 13.3175 13.3175 13.4056 13.4056
13.8164 13.8164
k = 0.5000-0.2406 0.4423 ( 1454 PWs) bands (ev):
-3.9892 -3.9892 4.5201 4.5201 6.3246 6.3246 6.4492 6.4492
7.8580 7.8580 11.6581 11.6581 13.3040 13.3040 13.4007 13.4007
13.8235 13.8235
k = 0.5000-0.2309 0.4491 ( 1456 PWs) bands (ev):
-3.9829 -3.9829 4.5243 4.5243 6.2632 6.2632 6.3868 6.3868
7.9499 7.9499 11.7111 11.7111 13.2853 13.2853 13.3963 13.3963
13.8292 13.8292
k = 0.5000-0.2213 0.4559 ( 1456 PWs) bands (ev):
-3.9757 -3.9757 4.5292 4.5292 6.1974 6.1974 6.3184 6.3184
8.0497 8.0497 11.7696 11.7696 13.2610 13.2610 13.3928 13.3928
13.8324 13.8324
k = 0.5000-0.2117 0.4627 ( 1454 PWs) bands (ev):
-3.9675 -3.9675 4.5349 4.5349 6.1286 6.1286 6.2453 6.2453
8.1558 8.1558 11.8320 11.8320 13.2309 13.2309 13.3901 13.3901
13.8323 13.8323
k = 0.5000-0.2021 0.4695 ( 1454 PWs) bands (ev):
-3.9584 -3.9584 4.5414 4.5414 6.0580 6.0580 6.1685 6.1685
8.2672 8.2672 11.8969 11.8969 13.1950 13.1950 13.3882 13.3882
13.8286 13.8286
k = 0.5000-0.1925 0.4763 ( 1454 PWs) bands (ev):
-3.9486 -3.9486 4.5489 4.5489 5.9860 5.9860 6.0894 6.0894
8.3831 8.3831 11.9629 11.9629 13.1530 13.1530 13.3868 13.3868
13.8213 13.8213
k = 0.5000-0.1828 0.4831 ( 1454 PWs) bands (ev):
-3.9382 -3.9382 4.5572 4.5572 5.9132 5.9132 6.0094 6.0094
8.5029 8.5029 12.0289 12.0289 13.1051 13.1051 13.3858 13.3858
13.8106 13.8106
k = 0.5000-0.1732 0.4899 ( 1450 PWs) bands (ev):
-3.9271 -3.9271 4.5665 4.5665 5.8394 5.8394 5.9298 5.9298
8.6261 8.6261 12.0941 12.0941 13.0510 13.0510 13.3851 13.3851
13.7968 13.7968
k = 0.5000-0.1636 0.4967 ( 1450 PWs) bands (ev):
-3.9156 -3.9156 4.5768 4.5768 5.7645 5.7645 5.8522 5.8522
8.7524 8.7524 12.1577 12.1577 12.9908 12.9908 13.3845 13.3845
13.7803 13.7803
k = 0.5000-0.1540 0.5035 ( 1458 PWs) bands (ev):
-3.9038 -3.9038 4.5881 4.5881 5.6887 5.6887 5.7775 5.7775
8.8815 8.8815 12.2192 12.2192 12.9243 12.9243 13.3840 13.3840
13.7615 13.7615
k = 0.5000-0.1443 0.5103 ( 1460 PWs) bands (ev):
-3.8918 -3.8918 4.6004 4.6004 5.6124 5.6124 5.7063 5.7063
9.0131 9.0131 12.2784 12.2784 12.8516 12.8516 13.3835 13.3835
13.7407 13.7407
k = 0.5000-0.1347 0.5171 ( 1456 PWs) bands (ev):
-3.8797 -3.8797 4.6139 4.6139 5.5364 5.5364 5.6386 5.6386
9.1469 9.1469 12.3350 12.3350 12.7727 12.7727 13.3830 13.3830
13.7182 13.7182
k = 0.5000-0.1251 0.5239 ( 1464 PWs) bands (ev):
-3.8677 -3.8677 4.6284 4.6284 5.4618 5.4618 5.5741 5.5741
9.2827 9.2827 12.3888 12.3888 12.6879 12.6879 13.3823 13.3823
13.6945 13.6945
k = 0.5000-0.1155 0.5307 ( 1456 PWs) bands (ev):
-3.8558 -3.8558 4.6442 4.6442 5.3897 5.3897 5.5126 5.5126
9.4203 9.4203 12.4391 12.4391 12.5980 12.5980 13.3815 13.3815
13.6699 13.6699
k = 0.5000-0.1058 0.5375 ( 1458 PWs) bands (ev):
-3.8443 -3.8443 4.6612 4.6612 5.3208 5.3208 5.4537 5.4537
9.5595 9.5595 12.4727 12.4727 12.5162 12.5162 13.3804 13.3804
13.6447 13.6447
k = 0.5000-0.0962 0.5443 ( 1458 PWs) bands (ev):
-3.8332 -3.8332 4.6795 4.6795 5.2559 5.2559 5.3974 5.3974
9.7001 9.7001 12.3918 12.3918 12.5408 12.5408 13.3788 13.3788
13.6194 13.6194
k = 0.5000-0.0866 0.5511 ( 1458 PWs) bands (ev):
-3.8227 -3.8227 4.6990 4.6990 5.1957 5.1957 5.3434 5.3434
9.8418 9.8418 12.2852 12.2852 12.5831 12.5831 13.3768 13.3768
13.5944 13.5944
k = 0.5000-0.0770 0.5579 ( 1454 PWs) bands (ev):
-3.8129 -3.8129 4.7199 4.7199 5.1405 5.1405 5.2917 5.2917
9.9846 9.9846 12.1725 12.1725 12.6237 12.6237 13.3741 13.3741
13.5703 13.5703
k = 0.5000-0.0674 0.5647 ( 1450 PWs) bands (ev):
-3.8040 -3.8040 4.7422 4.7422 5.0909 5.0909 5.2422 5.2422
10.1280 10.1280 12.0549 12.0549 12.6616 12.6616 13.3706 13.3706
13.5477 13.5477
k = 0.5000-0.0577 0.5715 ( 1452 PWs) bands (ev):
-3.7960 -3.7960 4.7659 4.7659 5.0472 5.0472 5.1950 5.1950
10.2720 10.2720 11.9328 11.9328 12.6965 12.6965 13.3661 13.3661
13.5272 13.5272
k = 0.5000-0.0481 0.5784 ( 1448 PWs) bands (ev):
-3.7891 -3.7891 4.7909 4.7909 5.0097 5.0097 5.1500 5.1500
10.4161 10.4161 11.8069 11.8069 12.7277 12.7277 13.3606 13.3606
13.5095 13.5095
k = 0.5000-0.0385 0.5852 ( 1452 PWs) bands (ev):
-3.7833 -3.7833 4.8173 4.8173 4.9787 4.9787 5.1074 5.1074
10.5603 10.5603 11.6775 11.6775 12.7548 12.7548 13.3543 13.3543
13.4950 13.4950
k = 0.5000-0.0289 0.5920 ( 1452 PWs) bands (ev):
-3.7787 -3.7787 4.8447 4.8447 4.9543 4.9543 5.0673 5.0673
10.7040 10.7040 11.5450 11.5450 12.7771 12.7771 13.3479 13.3479
13.4840 13.4840
k = 0.5000-0.0192 0.5988 ( 1448 PWs) bands (ev):
-3.7754 -3.7754 4.8726 4.8726 4.9367 4.9367 5.0305 5.0305
10.8471 10.8471 11.4099 11.4099 12.7937 12.7937 13.3422 13.3422
13.4764 13.4764
k = 0.5000-0.0096 0.6056 ( 1448 PWs) bands (ev):
-3.7733 -3.7733 4.8988 4.8988 4.9254 4.9254 4.9996 4.9996
10.9886 10.9886 11.2731 11.2731 12.8041 12.8041 13.3383 13.3383
13.4720 13.4720
k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev):
-3.7727 -3.7727 4.9155 4.9155 4.9181 4.9181 4.9849 4.9849
11.1088 11.1088 11.1545 11.1545 12.8076 12.8076 13.3369 13.3369
13.4706 13.4706
k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev):
-3.7727 -3.7727 4.9155 4.9155 4.9181 4.9181 4.9849 4.9849
11.1088 11.1088 11.1545 11.1545 12.8076 12.8076 13.3369 13.3369
13.4706 13.4706
k = 0.4943 0.0098 0.6124 ( 1448 PWs) bands (ev):
-3.7728 -3.7728 4.8940 4.8940 4.9224 4.9224 5.0033 5.0033
11.0328 11.0328 11.2300 11.2300 12.8088 12.8088 13.3377 13.3377
13.4716 13.4716
k = 0.4886 0.0197 0.6124 ( 1448 PWs) bands (ev):
-3.7733 -3.7733 4.8723 4.8723 4.9078 4.9078 5.0434 5.0434
10.9373 10.9373 11.3239 11.3239 12.8131 12.8131 13.3397 13.3397
13.4745 13.4745
k = 0.4830 0.0295 0.6124 ( 1456 PWs) bands (ev):
-3.7741 -3.7741 4.8514 4.8514 4.8892 4.8892 5.0888 5.0888
10.8407 10.8407 11.4181 11.4181 12.8218 12.8218 13.3418 13.3418
13.4787 13.4787
k = 0.4773 0.0394 0.6124 ( 1455 PWs) bands (ev):
-3.7752 -3.7752 4.8314 4.8314 4.8702 4.8702 5.1359 5.1359
10.7441 10.7441 11.5118 11.5118 12.8352 12.8352 13.3432 13.3432
13.4843 13.4843
k = 0.4716 0.0492 0.6124 ( 1455 PWs) bands (ev):
-3.7764 -3.7764 4.8122 4.8122 4.8517 4.8517 5.1835 5.1835
10.6479 10.6479 11.6048 11.6048 12.8540 12.8540 13.3433 13.3433
13.4910 13.4910
k = 0.4659 0.0590 0.6124 ( 1457 PWs) bands (ev):
-3.7778 -3.7778 4.7940 4.7940 4.8341 4.8341 5.2312 5.2312
10.5528 10.5528 11.6968 11.6968 12.8781 12.8781 13.3415 13.3415
13.4986 13.4986
k = 0.4602 0.0689 0.6124 ( 1456 PWs) bands (ev):
-3.7794 -3.7794 4.7766 4.7766 4.8174 4.8174 5.2787 5.2787
10.4593 10.4593 11.7876 11.7876 12.9074 12.9074 13.3376 13.3376
13.5069 13.5069
k = 0.4545 0.0787 0.6124 ( 1460 PWs) bands (ev):
-3.7810 -3.7810 4.7601 4.7601 4.8017 4.8017 5.3256 5.3256
10.3679 10.3679 11.8770 11.8770 12.9417 12.9417 13.3313 13.3313
13.5156 13.5156
k = 0.4489 0.0886 0.6124 ( 1458 PWs) bands (ev):
-3.7827 -3.7827 4.7446 4.7446 4.7870 4.7870 5.3717 5.3717
10.2793 10.2793 11.9649 11.9649 12.9807 12.9807 13.3225 13.3225
13.5246 13.5246
k = 0.4432 0.0984 0.6124 ( 1459 PWs) bands (ev):
-3.7844 -3.7844 4.7299 4.7299 4.7735 4.7735 5.4166 5.4166
10.1940 10.1940 12.0510 12.0510 13.0237 13.0237 13.3112 13.3112
13.5336 13.5336
k = 0.4375 0.1083 0.6124 ( 1463 PWs) bands (ev):
-3.7862 -3.7862 4.7162 4.7162 4.7610 4.7610 5.4600 5.4600
10.1125 10.1125 12.1351 12.1351 13.0702 13.0702 13.2972 13.2972
13.5424 13.5424
k = 0.4318 0.1181 0.6124 ( 1461 PWs) bands (ev):
-3.7878 -3.7878 4.7036 4.7036 4.7496 4.7496 5.5015 5.5015
10.0354 10.0354 12.2170 12.2170 13.1192 13.1192 13.2805 13.2805
13.5509 13.5509
k = 0.4261 0.1279 0.6124 ( 1458 PWs) bands (ev):
-3.7894 -3.7894 4.6919 4.6919 4.7394 4.7394 5.5408 5.5408
9.9634 9.9634 12.2965 12.2965 13.1699 13.1699 13.2612 13.2612
13.5589 13.5589
k = 0.4205 0.1378 0.6124 ( 1465 PWs) bands (ev):
-3.7910 -3.7910 4.6814 4.6814 4.7302 4.7302 5.5775 5.5775
9.8970 9.8970 12.3733 12.3733 13.2203 13.2203 13.2400 13.2400
13.5664 13.5664
k = 0.4148 0.1476 0.6124 ( 1467 PWs) bands (ev):
-3.7924 -3.7924 4.6719 4.6719 4.7222 4.7222 5.6111 5.6111
9.8367 9.8367 12.4472 12.4472 13.2134 13.2134 13.2727 13.2727
13.5733 13.5733
k = 0.4091 0.1575 0.6124 ( 1467 PWs) bands (ev):
-3.7936 -3.7936 4.6637 4.6637 4.7152 4.7152 5.6413 5.6413
9.7832 9.7832 12.5177 12.5177 13.1861 13.1861 13.3212 13.3212
13.5796 13.5796
k = 0.4034 0.1673 0.6124 ( 1467 PWs) bands (ev):
-3.7947 -3.7947 4.6566 4.6566 4.7093 4.7093 5.6677 5.6677
9.7369 9.7369 12.5844 12.5844 13.1563 13.1563 13.3662 13.3662
13.5852 13.5852
k = 0.3977 0.1771 0.6124 ( 1464 PWs) bands (ev):
-3.7956 -3.7956 4.6508 4.6508 4.7045 4.7045 5.6898 5.6898
9.6983 9.6983 12.6465 12.6465 13.1246 13.1246 13.4059 13.4059
13.5903 13.5903
k = 0.3920 0.1870 0.6124 ( 1468 PWs) bands (ev):
-3.7964 -3.7964 4.6462 4.6462 4.7007 4.7007 5.7074 5.7074
9.6678 9.6678 12.7028 12.7028 13.0922 13.0922 13.4386 13.4386
13.5947 13.5947
k = 0.3864 0.1968 0.6124 ( 1470 PWs) bands (ev):
-3.7969 -3.7969 4.6429 4.6429 4.6981 4.6981 5.7202 5.7202
9.6458 9.6458 12.7508 12.7508 13.0614 13.0614 13.4629 13.4629
13.5982 13.5982
k = 0.3807 0.2067 0.6124 ( 1472 PWs) bands (ev):
-3.7972 -3.7972 4.6409 4.6409 4.6965 4.6965 5.7279 5.7279
9.6324 9.6324 12.7854 12.7854 13.0370 13.0370 13.4778 13.4778
13.6006 13.6006
k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.3691 0.2131 0.6028 ( 1472 PWs) bands (ev):
-3.7840 -3.7840 4.5539 4.5539 4.7110 4.7110 5.6834 5.6834
9.7601 9.7601 12.7465 12.7465 12.9900 12.9900 13.4405 13.4405
13.7645 13.7645
k = 0.3633 0.2097 0.5932 ( 1468 PWs) bands (ev):
-3.7713 -3.7713 4.4679 4.4679 4.7301 4.7301 5.6379 5.6379
9.8947 9.8947 12.6923 12.6923 12.9505 12.9505 13.3963 13.3963
13.9308 13.9308
k = 0.3574 0.2064 0.5837 ( 1472 PWs) bands (ev):
-3.7592 -3.7592 4.3853 4.3853 4.7508 4.7508 5.5942 5.5942
10.0319 10.0319 12.6362 12.6362 12.9089 12.9089 13.3506 13.3506
14.1001 14.1001
k = 0.3516 0.2030 0.5741 ( 1472 PWs) bands (ev):
-3.7481 -3.7481 4.3064 4.3064 4.7728 4.7728 5.5524 5.5524
10.1715 10.1715 12.5784 12.5784 12.8653 12.8653 13.3034 13.3034
14.2717 14.2717
k = 0.3457 0.1996 0.5645 ( 1476 PWs) bands (ev):
-3.7380 -3.7380 4.2317 4.2317 4.7960 4.7960 5.5127 5.5127
10.3133 10.3133 12.5189 12.5189 12.8197 12.8197 13.2549 13.2549
14.4455 14.4455
k = 0.3398 0.1962 0.5550 ( 1468 PWs) bands (ev):
-3.7290 -3.7290 4.1614 4.1614 4.8205 4.8205 5.4753 5.4753
10.4573 10.4573 12.4579 12.4579 12.7721 12.7721 13.2051 13.2051
14.6209 14.6209
k = 0.3340 0.1928 0.5454 ( 1464 PWs) bands (ev):
-3.7214 -3.7214 4.0958 4.0958 4.8462 4.8462 5.4402 5.4402
10.6031 10.6031 12.3954 12.3954 12.7227 12.7227 13.1543 13.1543
14.7976 14.7976
k = 0.3281 0.1894 0.5358 ( 1470 PWs) bands (ev):
-3.7152 -3.7152 4.0352 4.0352 4.8733 4.8733 5.4076 5.4076
10.7504 10.7504 12.3316 12.3316 12.6715 12.6715 13.1024 13.1024
14.9751 14.9751
k = 0.3223 0.1861 0.5263 ( 1472 PWs) bands (ev):
-3.7106 -3.7106 3.9796 3.9796 4.9016 4.9016 5.3775 5.3775
10.8990 10.8990 12.2666 12.2666 12.6186 12.6186 13.0497 13.0497
15.1527 15.1527
k = 0.3164 0.1827 0.5167 ( 1472 PWs) bands (ev):
-3.7078 -3.7078 3.9294 3.9294 4.9313 4.9313 5.3501 5.3501
11.0482 11.0482 12.2005 12.2005 12.5641 12.5641 12.9964 12.9964
15.3300 15.3300
k = 0.3105 0.1793 0.5071 ( 1466 PWs) bands (ev):
-3.7067 -3.7067 3.8848 3.8848 4.9623 4.9623 5.3254 5.3254
11.1976 11.1976 12.1335 12.1335 12.5081 12.5081 12.9425 12.9425
15.5060 15.5060
k = 0.3047 0.1759 0.4976 ( 1466 PWs) bands (ev):
-3.7077 -3.7077 3.8458 3.8458 4.9947 4.9947 5.3036 5.3036
11.3464 11.3464 12.0657 12.0657 12.4507 12.4507 12.8885 12.8885
15.6797 15.6797
k = 0.2988 0.1725 0.4880 ( 1468 PWs) bands (ev):
-3.7106 -3.7106 3.8127 3.8127 5.0284 5.0284 5.2846 5.2846
11.4935 11.4935 11.9971 11.9971 12.3921 12.3921 12.8346 12.8346
15.8499 15.8499
k = 0.2930 0.1691 0.4784 ( 1468 PWs) bands (ev):
-3.7157 -3.7157 3.7856 3.7856 5.0636 5.0636 5.2685 5.2685
11.6376 11.6376 11.9281 11.9281 12.3325 12.3325 12.7814 12.7814
16.0146 16.0146
k = 0.2871 0.1658 0.4688 ( 1464 PWs) bands (ev):
-3.7229 -3.7229 3.7645 3.7645 5.1001 5.1001 5.2554 5.2554
11.7761 11.7761 11.8591 11.8591 12.2723 12.2723 12.7297 12.7297
16.0835 16.0835
k = 0.2812 0.1624 0.4593 ( 1468 PWs) bands (ev):
-3.7324 -3.7324 3.7497 3.7497 5.1381 5.1381 5.2454 5.2454
11.7877 11.7877 11.9078 11.9078 12.2125 12.2125 12.6810 12.6810
15.9625 15.9625
k = 0.2754 0.1590 0.4497 ( 1468 PWs) bands (ev):
-3.7441 -3.7441 3.7411 3.7411 5.1774 5.1774 5.2386 5.2386
11.7178 11.7178 12.0195 12.0195 12.1582 12.1582 12.6384 12.6384
15.8429 15.8429
k = 0.2695 0.1556 0.4401 ( 1468 PWs) bands (ev):
-3.7580 -3.7580 3.7388 3.7388 5.2173 5.2173 5.2358 5.2358
11.6476 11.6476 12.0556 12.0556 12.1596 12.1596 12.6079 12.6079
15.7277 15.7277
k = 0.2637 0.1522 0.4306 ( 1464 PWs) bands (ev):
-3.7742 -3.7742 3.7428 3.7428 5.2327 5.2327 5.2620 5.2620
11.5774 11.5774 12.0051 12.0051 12.2146 12.2146 12.6000 12.6000
15.6199 15.6199
k = 0.2578 0.1488 0.4210 ( 1464 PWs) bands (ev):
-3.7926 -3.7926 3.7531 3.7531 5.2357 5.2357 5.3053 5.3053
11.5072 11.5072 11.9430 11.9430 12.2373 12.2373 12.6232 12.6232
15.5227 15.5227
k = 0.2520 0.1455 0.4114 ( 1464 PWs) bands (ev):
-3.8132 -3.8132 3.7697 3.7697 5.2415 5.2415 5.3505 5.3505
11.4372 11.4372 11.8786 11.8786 12.2239 12.2239 12.6691 12.6691
15.4391 15.4391
k = 0.2461 0.1421 0.4019 ( 1458 PWs) bands (ev):
-3.8358 -3.8358 3.7925 3.7925 5.2505 5.2505 5.3972 5.3972
11.3676 11.3676 11.8131 11.8131 12.1888 12.1888 12.7194 12.7194
15.3721 15.3721
k = 0.2402 0.1387 0.3923 ( 1456 PWs) bands (ev):
-3.8605 -3.8605 3.8215 3.8215 5.2627 5.2627 5.4454 5.4454
11.2984 11.2984 11.7471 11.7471 12.1425 12.1425 12.7602 12.7602
15.3242 15.3242
k = 0.2344 0.1353 0.3827 ( 1456 PWs) bands (ev):
-3.8871 -3.8871 3.8567 3.8567 5.2781 5.2781 5.4951 5.4951
11.2297 11.2297 11.6807 11.6807 12.0903 12.0903 12.7841 12.7841
15.2968 15.2968
k = 0.2285 0.1319 0.3732 ( 1452 PWs) bands (ev):
-3.9155 -3.9155 3.8978 3.8978 5.2968 5.2968 5.5462 5.5462
11.1617 11.1617 11.6142 11.6142 12.0348 12.0348 12.7878 12.7878
15.2898 15.2898
k = 0.2227 0.1286 0.3636 ( 1452 PWs) bands (ev):
-3.9456 -3.9456 3.9448 3.9448 5.3188 5.3188 5.5987 5.5987
11.0943 11.0943 11.5476 11.5476 11.9771 11.9771 12.7704 12.7704
15.3017 15.3017
k = 0.2168 0.1252 0.3540 ( 1452 PWs) bands (ev):
-3.9772 -3.9772 3.9976 3.9976 5.3440 5.3440 5.6526 5.6526
11.0278 11.0278 11.4810 11.4810 11.9181 11.9181 12.7333 12.7333
15.3291 15.3291
k = 0.2109 0.1218 0.3445 ( 1452 PWs) bands (ev):
-4.0103 -4.0103 4.0560 4.0560 5.3726 5.3726 5.7078 5.7078
10.9622 10.9622 11.4145 11.4145 11.8579 11.8579 12.6790 12.6790
15.3672 15.3672
k = 0.2051 0.1184 0.3349 ( 1444 PWs) bands (ev):
-4.0446 -4.0446 4.1199 4.1199 5.4044 5.4044 5.7645 5.7645
10.8975 10.8975 11.3483 11.3483 11.7969 11.7969 12.6104 12.6104
15.4107 15.4107
k = 0.1992 0.1150 0.3253 ( 1444 PWs) bands (ev):
-4.0801 -4.0801 4.1891 4.1891 5.4395 5.4395 5.8224 5.8224
10.8339 10.8339 11.2822 11.2822 11.7351 11.7351 12.5307 12.5307
15.4521 15.4521
k = 0.1934 0.1116 0.3158 ( 1448 PWs) bands (ev):
-4.1164 -4.1164 4.2634 4.2634 5.4778 5.4778 5.8815 5.8815
10.7714 10.7714 11.2165 11.2165 11.6726 11.6726 12.4428 12.4428
15.3953 15.3953
k = 0.1875 0.1083 0.3062 ( 1444 PWs) bands (ev):
-4.1536 -4.1536 4.3426 4.3426 5.5194 5.5194 5.9419 5.9419
10.7101 10.7101 11.1512 11.1512 11.6093 11.6093 12.3493 12.3493
15.2074 15.2074
k = 0.1816 0.1049 0.2966 ( 1452 PWs) bands (ev):
-4.1914 -4.1914 4.4267 4.4267 5.5641 5.5641 6.0034 6.0034
10.6501 10.6501 11.0863 11.0863 11.5451 11.5451 12.2522 12.2522
15.0134 15.0134
k = 0.1758 0.1015 0.2870 ( 1456 PWs) bands (ev):
-4.2297 -4.2297 4.5153 4.5153 5.6121 5.6121 6.0660 6.0660
10.5913 10.5913 11.0219 11.0219 11.4798 11.4798 12.1535 12.1535
14.8172 14.8172
k = 0.1699 0.0981 0.2775 ( 1460 PWs) bands (ev):
-4.2683 -4.2683 4.6083 4.6083 5.6632 5.6632 6.1297 6.1297
10.5340 10.5340 10.9579 10.9579 11.4135 11.4135 12.0546 12.0546
14.6201 14.6201
k = 0.1641 0.0947 0.2679 ( 1464 PWs) bands (ev):
-4.3070 -4.3070 4.7056 4.7056 5.7175 5.7175 6.1942 6.1942
10.4781 10.4781 10.8946 10.8946 11.3457 11.3457 11.9567 11.9567
14.4224 14.4224
k = 0.1582 0.0913 0.2583 ( 1454 PWs) bands (ev):
-4.3458 -4.3458 4.8068 4.8068 5.7748 5.7748 6.2597 6.2597
10.4238 10.4238 10.8318 10.8318 11.2766 11.2766 11.8608 11.8608
14.2249 14.2249
k = 0.1523 0.0880 0.2488 ( 1454 PWs) bands (ev):
-4.3844 -4.3844 4.9118 4.9118 5.8351 5.8351 6.3260 6.3260
10.3710 10.3710 10.7697 10.7697 11.2058 11.2058 11.7678 11.7678
14.0278 14.0278
k = 0.1465 0.0846 0.2392 ( 1460 PWs) bands (ev):
-4.4228 -4.4228 5.0203 5.0203 5.8984 5.8984 6.3929 6.3929
10.3198 10.3198 10.7082 10.7082 11.1335 11.1335 11.6782 11.6782
13.8315 13.8315
k = 0.1406 0.0812 0.2296 ( 1464 PWs) bands (ev):
-4.4607 -4.4607 5.1322 5.1322 5.9646 5.9646 6.4604 6.4604
10.2702 10.2702 10.6474 10.6474 11.0597 11.0597 11.5924 11.5924
13.6363 13.6363
k = 0.1348 0.0778 0.2201 ( 1460 PWs) bands (ev):
-4.4981 -4.4981 5.2472 5.2472 6.0336 6.0336 6.5283 6.5283
10.2224 10.2224 10.5873 10.5873 10.9845 10.9845 11.5104 11.5104
13.4425 13.4425
k = 0.1289 0.0744 0.2105 ( 1456 PWs) bands (ev):
-4.5348 -4.5348 5.3651 5.3651 6.1053 6.1053 6.5966 6.5966
10.1763 10.1763 10.5280 10.5280 10.9084 10.9084 11.4322 11.4322
13.2504 13.2504
k = 0.1230 0.0710 0.2009 ( 1456 PWs) bands (ev):
-4.5707 -4.5707 5.4856 5.4856 6.1796 6.1796 6.6651 6.6651
10.1320 10.1320 10.4696 10.4696 10.8317 10.8317 11.3576 11.3576
13.0603 13.0603
k = 0.1172 0.0677 0.1914 ( 1456 PWs) bands (ev):
-4.6057 -4.6057 5.6084 5.6084 6.2564 6.2564 6.7335 6.7335
10.0895 10.0895 10.4119 10.4119 10.7549 10.7549 11.2862 11.2862
12.8724 12.8724
k = 0.1113 0.0643 0.1818 ( 1446 PWs) bands (ev):
-4.6396 -4.6396 5.7333 5.7333 6.3355 6.3355 6.8019 6.8019
10.0488 10.0488 10.3552 10.3552 10.6784 10.6784 11.2176 11.2176
12.6870 12.6870
k = 0.1055 0.0609 0.1722 ( 1442 PWs) bands (ev):
-4.6724 -4.6724 5.8599 5.8599 6.4169 6.4169 6.8698 6.8698
10.0100 10.0100 10.2994 10.2994 10.6028 10.6028 11.1514 11.1514
12.5043 12.5043
k = 0.0996 0.0575 0.1627 ( 1438 PWs) bands (ev):
-4.7040 -4.7040 5.9879 5.9879 6.5001 6.5001 6.9373 6.9373
9.9731 9.9731 10.2447 10.2447 10.5285 10.5285 11.0872 11.0872
12.3247 12.3247
k = 0.0938 0.0541 0.1531 ( 1442 PWs) bands (ev):
-4.7343 -4.7343 6.1169 6.1169 6.5852 6.5852 7.0040 7.0040
9.9382 9.9382 10.1911 10.1911 10.4557 10.4557 11.0246 11.0246
12.1485 12.1485
k = 0.0879 0.0507 0.1435 ( 1442 PWs) bands (ev):
-4.7631 -4.7631 6.2464 6.2464 6.6717 6.6717 7.0697 7.0697
9.9052 9.9052 10.1388 10.1388 10.3847 10.3847 10.9633 10.9633
11.9761 11.9761
k = 0.0820 0.0474 0.1340 ( 1446 PWs) bands (ev):
-4.7905 -4.7905 6.3760 6.3760 6.7594 6.7594 7.1342 7.1342
9.8742 9.8742 10.0878 10.0878 10.3157 10.3157 10.9032 10.9032
11.8077 11.8077
k = 0.0762 0.0440 0.1244 ( 1446 PWs) bands (ev):
-4.8163 -4.8163 6.5051 6.5051 6.8478 6.8478 7.1972 7.1972
9.8451 9.8451 10.0384 10.0384 10.2489 10.2489 10.8440 10.8440
11.6440 11.6440
k = 0.0703 0.0406 0.1148 ( 1446 PWs) bands (ev):
-4.8404 -4.8404 6.6330 6.6330 6.9367 6.9367 7.2583 7.2583
9.8181 9.8181 9.9908 9.9908 10.1843 10.1843 10.7859 10.7859
11.4854 11.4854
k = 0.0645 0.0372 0.1053 ( 1446 PWs) bands (ev):
-4.8629 -4.8629 6.7589 6.7589 7.0253 7.0253 7.3173 7.3173
9.7930 9.7930 9.9450 9.9450 10.1219 10.1219 10.7290 10.7290
11.3325 11.3325
k = 0.0586 0.0338 0.0957 ( 1446 PWs) bands (ev):
-4.8836 -4.8836 6.8818 6.8818 7.1132 7.1132 7.3739 7.3739
9.7700 9.7700 9.9015 9.9015 10.0618 10.0618 10.6735 10.6735
11.1861 11.1861
k = 0.0527 0.0304 0.0861 ( 1446 PWs) bands (ev):
-4.9024 -4.9024 7.0005 7.0005 7.1997 7.1997 7.4276 7.4276
9.7489 9.7489 9.8604 9.8604 10.0039 10.0039 10.6200 10.6200
11.0471 11.0471
k = 0.0469 0.0271 0.0765 ( 1445 PWs) bands (ev):
-4.9195 -4.9195 7.1134 7.1134 7.2839 7.2839 7.4783 7.4783
9.7297 9.7297 9.8221 9.8221 9.9485 9.9485 10.5690 10.5690
10.9164 10.9164
k = 0.0410 0.0237 0.0670 ( 1449 PWs) bands (ev):
-4.9346 -4.9346 7.2187 7.2187 7.3652 7.3652 7.5255 7.5255
9.7124 9.7124 9.7869 9.7869 9.8960 9.8960 10.5213 10.5213
10.7952 10.7952
k = 0.0352 0.0203 0.0574 ( 1449 PWs) bands (ev):
-4.9478 -4.9478 7.3138 7.3138 7.4426 7.4426 7.5691 7.5691
9.6968 9.6968 9.7551 9.7551 9.8470 9.8470 10.4778 10.4778
10.6850 10.6850
k = 0.0293 0.0169 0.0478 ( 1459 PWs) bands (ev):
-4.9590 -4.9590 7.3963 7.3963 7.5151 7.5151 7.6086 7.6086
9.6828 9.6828 9.7267 9.7267 9.8027 9.8027 10.4393 10.4393
10.5872 10.5872
k = 0.0234 0.0135 0.0383 ( 1459 PWs) bands (ev):
-4.9682 -4.9682 7.4637 7.4637 7.5808 7.5808 7.6438 7.6438
9.6705 9.6705 9.7016 9.7016 9.7650 9.7650 10.4066 10.4066
10.5038 10.5038
k = 0.0176 0.0101 0.0287 ( 1459 PWs) bands (ev):
-4.9754 -4.9754 7.5152 7.5152 7.6371 7.6371 7.6738 7.6738
9.6598 9.6598 9.6795 9.6795 9.7360 9.7360 10.3805 10.3805
10.4363 10.4363
k = 0.0117 0.0068 0.0191 ( 1459 PWs) bands (ev):
-4.9805 -4.9805 7.5508 7.5508 7.6805 7.6805 7.6972 7.6972
9.6513 9.6513 9.6611 9.6611 9.7168 9.7168 10.3614 10.3614
10.3866 10.3866
k = 0.0059 0.0034 0.0096 ( 1459 PWs) bands (ev):
-4.9836 -4.9836 7.5715 7.5715 7.7080 7.7080 7.7122 7.7122
9.6458 9.6458 9.6484 9.6484 9.7063 9.7063 10.3498 10.3498
10.3562 10.3562
k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev):
-4.9846 -4.9846 7.5783 7.5783 7.7174 7.7174 7.7174 7.7174
9.6439 9.6439 9.6439 9.6439 9.7030 9.7030 10.3459 10.3459
10.3459 10.3459
k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev):
-4.9846 -4.9846 7.5783 7.5783 7.7174 7.7174 7.7174 7.7174
9.6439 9.6439 9.6439 9.6439 9.7030 9.7030 10.3459 10.3459
10.3459 10.3459
k = 0.0096 0.0056 0.0039 ( 1459 PWs) bands (ev):
-4.9836 -4.9836 7.5715 7.5715 7.7091 7.7091 7.7110 7.7110
9.6469 9.6469 9.6475 9.6475 9.7062 9.7062 10.3530 10.3530
10.3531 10.3531
k = 0.0192 0.0111 0.0079 ( 1459 PWs) bands (ev):
-4.9805 -4.9805 7.5511 7.5511 7.6844 7.6844 7.6920 7.6920
9.6556 9.6556 9.6578 9.6578 9.7160 9.7160 10.3744 10.3744
10.3745 10.3745
k = 0.0288 0.0167 0.0118 ( 1459 PWs) bands (ev):
-4.9753 -4.9753 7.5173 7.5173 7.6451 7.6451 7.6611 7.6611
9.6696 9.6696 9.6738 9.6738 9.7323 9.7323 10.4096 10.4096
10.4098 10.4098
k = 0.0385 0.0222 0.0157 ( 1459 PWs) bands (ev):
-4.9680 -4.9680 7.4702 7.4702 7.5935 7.5935 7.6196 7.6196
9.6882 9.6882 9.6940 9.6940 9.7546 9.7546 10.4583 10.4583
10.4585 10.4585
k = 0.0481 0.0278 0.0196 ( 1456 PWs) bands (ev):
-4.9587 -4.9587 7.4096 7.4096 7.5325 7.5325 7.5688 7.5688
9.7106 9.7106 9.7174 9.7174 9.7826 9.7826 10.5198 10.5198
10.5198 10.5198
k = 0.0577 0.0333 0.0236 ( 1456 PWs) bands (ev):
-4.9473 -4.9473 7.3358 7.3358 7.4653 7.4653 7.5101 7.5101
9.7364 9.7364 9.7432 9.7432 9.8150 9.8150 10.5927 10.5927
10.5930 10.5930
k = 0.0673 0.0389 0.0275 ( 1453 PWs) bands (ev):
-4.9340 -4.9340 7.2494 7.2494 7.3941 7.3941 7.4450 7.4450
9.7651 9.7651 9.7712 9.7712 9.8507 9.8507 10.6762 10.6762
10.6771 10.6771
k = 0.0769 0.0444 0.0314 ( 1447 PWs) bands (ev):
-4.9186 -4.9186 7.1520 7.1520 7.3201 7.3201 7.3746 7.3746
9.7964 9.7964 9.8013 9.8013 9.8885 9.8885 10.7693 10.7693
10.7710 10.7710
k = 0.0865 0.0500 0.0353 ( 1447 PWs) bands (ev):
-4.9013 -4.9013 7.0454 7.0454 7.2440 7.2440 7.3002 7.3002
9.8302 9.8302 9.8337 9.8337 9.9277 9.9277 10.8709 10.8709
10.8736 10.8736
k = 0.0962 0.0555 0.0393 ( 1441 PWs) bands (ev):
-4.8821 -4.8821 6.9316 6.9316 7.1661 7.1661 7.2227 7.2227
9.8665 9.8665 9.8684 9.8684 9.9675 9.9675 10.9801 10.9801
10.9838 10.9838
k = 0.1058 0.0611 0.0432 ( 1444 PWs) bands (ev):
-4.8610 -4.8610 6.8120 6.8120 7.0867 7.0867 7.1431 7.1431
9.9053 9.9053 9.9055 9.9055 10.0076 10.0076 11.0959 11.0959
11.1008 11.1008
k = 0.1154 0.0666 0.0471 ( 1444 PWs) bands (ev):
-4.8381 -4.8381 6.6879 6.6879 7.0064 7.0064 7.0619 7.0619
9.9449 9.9449 9.9466 9.9466 10.0478 10.0478 11.2176 11.2176
11.2238 11.2238
k = 0.1250 0.0722 0.0510 ( 1444 PWs) bands (ev):
-4.8133 -4.8133 6.5603 6.5603 6.9254 6.9254 6.9797 6.9797
9.9867 9.9867 9.9904 9.9904 10.0882 10.0882 11.3446 11.3446
11.3521 11.3521
k = 0.1346 0.0777 0.0550 ( 1444 PWs) bands (ev):
-4.7869 -4.7869 6.4300 6.4300 6.8442 6.8442 6.8972 6.8972
10.0308 10.0308 10.0368 10.0368 10.1288 10.1288 11.4762 11.4762
11.4850 11.4850
k = 0.1442 0.0833 0.0589 ( 1438 PWs) bands (ev):
-4.7587 -4.7587 6.2977 6.2977 6.7631 6.7631 6.8147 6.8147
10.0771 10.0771 10.0858 10.0858 10.1700 10.1700 11.6119 11.6119
11.6220 11.6220
k = 0.1538 0.0888 0.0628 ( 1438 PWs) bands (ev):
-4.7289 -4.7289 6.1641 6.1641 6.6824 6.6824 6.7326 6.7326
10.1252 10.1252 10.1374 10.1374 10.2120 10.2120 11.7512 11.7512
11.7627 11.7627
k = 0.1635 0.0944 0.0667 ( 1432 PWs) bands (ev):
-4.6975 -4.6975 6.0296 6.0296 6.6023 6.6023 6.6512 6.6512
10.1749 10.1749 10.1916 10.1916 10.2556 10.2556 11.8938 11.8938
11.9065 11.9065
k = 0.1731 0.0999 0.0707 ( 1435 PWs) bands (ev):
-4.6647 -4.6647 5.8947 5.8947 6.5232 6.5232 6.5707 6.5707
10.2256 10.2256 10.2483 10.2483 10.3013 10.3013 12.0393 12.0393
12.0532 12.0532
k = 0.1827 0.1055 0.0746 ( 1435 PWs) bands (ev):
-4.6305 -4.6305 5.7598 5.7598 6.4451 6.4451 6.4913 6.4913
10.2764 10.2764 10.3076 10.3076 10.3503 10.3503 12.1872 12.1872
12.2024 12.2024
k = 0.1923 0.1110 0.0785 ( 1435 PWs) bands (ev):
-4.5949 -4.5949 5.6253 5.6253 6.3683 6.3683 6.4133 6.4133
10.3267 10.3267 10.3694 10.3694 10.4032 10.4032 12.3375 12.3375
12.3539 12.3539
k = 0.2019 0.1166 0.0824 ( 1435 PWs) bands (ev):
-4.5580 -4.5580 5.4914 5.4914 6.2930 6.2930 6.3367 6.3367
10.3764 10.3764 10.4335 10.4335 10.4605 10.4605 12.4897 12.4897
12.5073 12.5073
k = 0.2115 0.1221 0.0864 ( 1441 PWs) bands (ev):
-4.5201 -4.5201 5.3585 5.3585 6.2192 6.2192 6.2618 6.2618
10.4257 10.4257 10.5001 10.5001 10.5219 10.5219 12.6437 12.6437
12.6624 12.6624
k = 0.2212 0.1277 0.0903 ( 1453 PWs) bands (ev):
-4.4811 -4.4811 5.2268 5.2268 6.1472 6.1472 6.1887 6.1887
10.4752 10.4752 10.5689 10.5689 10.5870 10.5870 12.7991 12.7991
12.8189 12.8189
k = 0.2308 0.1332 0.0942 ( 1453 PWs) bands (ev):
-4.4411 -4.4411 5.0967 5.0967 6.0769 6.0769 6.1174 6.1174
10.5255 10.5255 10.6399 10.6399 10.6553 10.6553 12.9558 12.9558
12.9767 12.9767
k = 0.2404 0.1388 0.0981 ( 1447 PWs) bands (ev):
-4.4003 -4.4003 4.9683 4.9683 6.0086 6.0086 6.0481 6.0481
10.5771 10.5771 10.7130 10.7130 10.7264 10.7264 13.1135 13.1135
13.1354 13.1354
k = 0.2500 0.1443 0.1021 ( 1447 PWs) bands (ev):
-4.3588 -4.3588 4.8419 4.8419 5.9423 5.9423 5.9809 5.9809
10.6303 10.6303 10.7881 10.7881 10.8000 10.8000 13.2720 13.2720
13.2949 13.2949
k = 0.2596 0.1499 0.1060 ( 1453 PWs) bands (ev):
-4.3167 -4.3167 4.7176 4.7176 5.8780 5.8780 5.9158 5.9158
10.6853 10.6853 10.8649 10.8649 10.8758 10.8758 13.4311 13.4311
13.4550 13.4550
k = 0.2692 0.1554 0.1099 ( 1453 PWs) bands (ev):
-4.2741 -4.2741 4.5958 4.5958 5.8159 5.8159 5.8528 5.8528
10.7425 10.7425 10.9434 10.9434 10.9535 10.9535 13.5904 13.5904
13.6154 13.6154
k = 0.2788 0.1610 0.1138 ( 1444 PWs) bands (ev):
-4.2313 -4.2313 4.4767 4.4767 5.7560 5.7560 5.7921 5.7921
10.8020 10.8020 11.0234 11.0234 11.0330 11.0330 13.7500 13.7500
13.7759 13.7759
k = 0.2885 0.1665 0.1178 ( 1444 PWs) bands (ev):
-4.1882 -4.1882 4.3603 4.3603 5.6983 5.6983 5.7337 5.7337
10.8638 10.8638 11.1047 11.1047 11.1139 11.1139 13.9093 13.9093
13.9363 13.9363
k = 0.2981 0.1721 0.1217 ( 1447 PWs) bands (ev):
-4.1452 -4.1452 4.2471 4.2471 5.6429 5.6429 5.6777 5.6777
10.9283 10.9283 11.1871 11.1871 11.1961 11.1961 14.0683 14.0683
14.0963 14.0963
k = 0.3077 0.1776 0.1256 ( 1441 PWs) bands (ev):
-4.1023 -4.1023 4.1371 4.1371 5.5899 5.5899 5.6240 5.6240
10.9954 10.9954 11.2703 11.2703 11.2793 11.2793 14.2266 14.2266
14.2557 14.2557
k = 0.3173 0.1832 0.1295 ( 1441 PWs) bands (ev):
-4.0597 -4.0597 4.0305 4.0305 5.5393 5.5393 5.5727 5.5727
11.0653 11.0653 11.3541 11.3541 11.3633 11.3633 14.3839 14.3839
14.4143 14.4143
k = 0.3269 0.1887 0.1335 ( 1441 PWs) bands (ev):
-4.0176 -4.0176 3.9276 3.9276 5.4910 5.4910 5.5239 5.5239
11.1380 11.1380 11.4381 11.4381 11.4476 11.4476 14.5397 14.5397
14.5717 14.5717
k = 0.3365 0.1943 0.1374 ( 1441 PWs) bands (ev):
-3.9762 -3.9762 3.8286 3.8286 5.4453 5.4453 5.4776 5.4776
11.2135 11.2135 11.5221 11.5221 11.5321 11.5321 14.6934 14.6934
14.7277 14.7277
k = 0.3462 0.1999 0.1413 ( 1441 PWs) bands (ev):
-3.9357 -3.9357 3.7337 3.7337 5.4020 5.4020 5.4338 5.4338
11.2920 11.2920 11.6058 11.6058 11.6164 11.6164 14.8405 14.8405
14.8821 14.8821
k = 0.3558 0.2054 0.1452 ( 1441 PWs) bands (ev):
-3.8962 -3.8962 3.6431 3.6431 5.3612 5.3612 5.3926 5.3926
11.3734 11.3734 11.6886 11.6886 11.7000 11.7000 14.8753 14.8753
15.0130 15.0130
k = 0.3654 0.2110 0.1492 ( 1441 PWs) bands (ev):
-3.8579 -3.8579 3.5570 3.5570 5.3229 5.3229 5.3539 5.3539
11.4577 11.4577 11.7702 11.7702 11.7825 11.7825 14.7790 14.7790
15.1548 15.1548
k = 0.3750 0.2165 0.1531 ( 1447 PWs) bands (ev):
-3.8212 -3.8212 3.4757 3.4757 5.2872 5.2872 5.3178 5.3178
11.5450 11.5450 11.8502 11.8502 11.8635 11.8635 14.6693 14.6693
15.2997 15.2997
k = 0.3846 0.2221 0.1570 ( 1459 PWs) bands (ev):
-3.7861 -3.7861 3.3993 3.3993 5.2541 5.2541 5.2843 5.2843
11.6351 11.6351 11.9279 11.9279 11.9425 11.9425 14.5528 14.5528
15.4426 15.4426
k = 0.3942 0.2276 0.1609 ( 1471 PWs) bands (ev):
-3.7528 -3.7528 3.3280 3.3280 5.2236 5.2236 5.2535 5.2535
11.7280 11.7280 12.0028 12.0028 12.0190 12.0190 14.4314 14.4314
15.5825 15.5826
k = 0.4038 0.2332 0.1649 ( 1471 PWs) bands (ev):
-3.7216 -3.7216 3.2621 3.2621 5.1956 5.1956 5.2252 5.2252
11.8236 11.8236 12.0744 12.0744 12.0924 12.0924 14.3062 14.3062
15.7192 15.7192
k = 0.4135 0.2387 0.1688 ( 1465 PWs) bands (ev):
-3.6927 -3.6927 3.2018 3.2018 5.1703 5.1703 5.1996 5.1996
11.9216 11.9216 12.1421 12.1421 12.1623 12.1623 14.1786 14.1786
15.8522 15.8522
k = 0.4231 0.2443 0.1727 ( 1459 PWs) bands (ev):
-3.6662 -3.6662 3.1472 3.1472 5.1476 5.1476 5.1767 5.1767
12.0215 12.0215 12.2051 12.2051 12.2282 12.2282 14.0493 14.0493
15.9814 15.9814
k = 0.4327 0.2498 0.1766 ( 1459 PWs) bands (ev):
-3.6424 -3.6424 3.0986 3.0986 5.1276 5.1276 5.1565 5.1565
12.1225 12.1225 12.2627 12.2627 12.2903 12.2903 13.9195 13.9195
16.1065 16.1065
k = 0.4423 0.2554 0.1806 ( 1462 PWs) bands (ev):
-3.6213 -3.6213 3.0560 3.0560 5.1102 5.1102 5.1389 5.1389
12.2221 12.2221 12.3145 12.3145 12.3497 12.3497 13.7899 13.7899
16.2275 16.2276
k = 0.4519 0.2609 0.1845 ( 1467 PWs) bands (ev):
-3.6033 -3.6033 3.0198 3.0198 5.0955 5.0955 5.1240 5.1240
12.3135 12.3135 12.3596 12.3596 12.4124 12.4124 13.6615 13.6615
16.3441 16.3441
k = 0.4615 0.2665 0.1884 ( 1467 PWs) bands (ev):
-3.5883 -3.5883 2.9899 2.9899 5.0834 5.0834 5.1119 5.1119
12.3825 12.3825 12.3974 12.3974 12.4907 12.4907 13.5356 13.5356
16.4562 16.4562
k = 0.4712 0.2720 0.1923 ( 1467 PWs) bands (ev):
-3.5765 -3.5765 2.9665 2.9665 5.0741 5.0741 5.1024 5.1024
12.4263 12.4263 12.4275 12.4275 12.5852 12.5852 13.4145 13.4145
16.5630 16.5630
k = 0.4808 0.2776 0.1963 ( 1467 PWs) bands (ev):
-3.5680 -3.5680 2.9498 2.9498 5.0674 5.0674 5.0956 5.0956
12.4494 12.4494 12.4539 12.4539 12.6818 12.6818 13.3027 13.3027
16.6618 16.6618
k = 0.4904 0.2831 0.2002 ( 1467 PWs) bands (ev):
-3.5629 -3.5629 2.9397 2.9397 5.0633 5.0633 5.0915 5.0915
12.4626 12.4626 12.4697 12.4697 12.7642 12.7642 13.2121 13.2121
16.7439 16.7439
k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev):
-3.5612 -3.5612 2.9364 2.9364 5.0620 5.0620 5.0902 5.0902
12.4670 12.4670 12.4749 12.4749 12.8008 12.8008 13.1729 13.1729
16.7810 16.7811
k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev):
-3.5612 -3.5612 2.9364 2.9364 5.0620 5.0620 5.0902 5.0902
12.4670 12.4670 12.4749 12.4749 12.8008 12.8008 13.1729 13.1729
16.7811 16.7812
k = 0.5034 0.2789 0.2096 ( 1465 PWs) bands (ev):
-3.5615 -3.5615 2.9380 2.9380 5.0622 5.0622 5.0904 5.0904
12.4579 12.4579 12.4718 12.4718 12.7983 12.7983 13.1877 13.1877
16.7615 16.7619
k = 0.5068 0.2692 0.2152 ( 1467 PWs) bands (ev):
-3.5623 -3.5623 2.9429 2.9429 5.0628 5.0628 5.0911 5.0911
12.4253 12.4253 12.4702 12.4702 12.7912 12.7912 13.2292 13.2292
16.6982 16.6983
k = 0.5101 0.2594 0.2207 ( 1467 PWs) bands (ev):
-3.5638 -3.5638 2.9511 2.9511 5.0636 5.0636 5.0925 5.0925
12.3763 12.3763 12.4688 12.4688 12.7802 12.7802 13.2912 13.2912
16.6166 16.6167
k = 0.5135 0.2497 0.2262 ( 1467 PWs) bands (ev):
-3.5658 -3.5658 2.9626 2.9626 5.0642 5.0642 5.0949 5.0949
12.3169 12.3169 12.4670 12.4670 12.7657 12.7657 13.3676 13.3676
16.5288 16.5288
k = 0.5169 0.2399 0.2317 ( 1467 PWs) bands (ev):
-3.5684 -3.5684 2.9772 2.9772 5.0644 5.0644 5.0985 5.0985
12.2512 12.2512 12.4649 12.4649 12.7481 12.7481 13.4539 13.4539
16.4378 16.4378
k = 0.5203 0.2302 0.2372 ( 1463 PWs) bands (ev):
-3.5715 -3.5715 2.9951 2.9951 5.0638 5.0638 5.1037 5.1037
12.1818 12.1818 12.4624 12.4624 12.7280 12.7280 13.5471 13.5471
16.3450 16.3450
k = 0.5236 0.2204 0.2427 ( 1461 PWs) bands (ev):
-3.5751 -3.5751 3.0161 3.0161 5.0624 5.0624 5.1104 5.1104
12.1102 12.1102 12.4597 12.4597 12.7058 12.7058 13.6448 13.6448
16.2514 16.2515
k = 0.5270 0.2107 0.2483 ( 1459 PWs) bands (ev):
-3.5793 -3.5793 3.0402 3.0402 5.0603 5.0603 5.1186 5.1186
12.0372 12.0372 12.4568 12.4568 12.6821 12.6821 13.7454 13.7454
16.1581 16.1581
k = 0.5304 0.2009 0.2538 ( 1458 PWs) bands (ev):
-3.5839 -3.5839 3.0674 3.0674 5.0575 5.0575 5.1282 5.1282
11.9633 11.9633 12.4538 12.4538 12.6576 12.6576 13.8472 13.8472
16.0661 16.0661
k = 0.5338 0.1911 0.2593 ( 1460 PWs) bands (ev):
-3.5890 -3.5890 3.0975 3.0975 5.0540 5.0540 5.1390 5.1390
11.8886 11.8886 12.4507 12.4507 12.6330 12.6330 13.9486 13.9486
15.9768 15.9768
k = 0.5372 0.1814 0.2648 ( 1460 PWs) bands (ev):
-3.5945 -3.5945 3.1306 3.1306 5.0499 5.0499 5.1511 5.1511
11.8131 11.8131 12.4476 12.4476 12.6091 12.6091 14.0475 14.0475
15.8918 15.8918
k = 0.5405 0.1716 0.2703 ( 1460 PWs) bands (ev):
-3.6005 -3.6005 3.1665 3.1665 5.0452 5.0452 5.1643 5.1643
11.7366 11.7366 12.4446 12.4446 12.5867 12.5867 14.1415 14.1415
15.8133 15.8133
k = 0.5439 0.1619 0.2758 ( 1464 PWs) bands (ev):
-3.6068 -3.6068 3.2052 3.2052 5.0398 5.0398 5.1786 5.1786
11.6591 11.6591 12.4418 12.4418 12.5665 12.5665 14.2275 14.2275
15.7437 15.7437
k = 0.5473 0.1521 0.2814 ( 1466 PWs) bands (ev):
-3.6134 -3.6134 3.2466 3.2466 5.0338 5.0338 5.1940 5.1940
11.5804 11.5804 12.4392 12.4392 12.5491 12.5491 14.3014 14.3014
15.6824 15.6824
k = 0.5507 0.1424 0.2869 ( 1466 PWs) bands (ev):
-3.6203 -3.6203 3.2905 3.2905 5.0272 5.0272 5.2103 5.2103
11.5005 11.5005 12.4371 12.4371 12.5351 12.5351 14.3587 14.3587
15.6112 15.6112
k = 0.5541 0.1326 0.2924 ( 1468 PWs) bands (ev):
-3.6276 -3.6276 3.3369 3.3369 5.0199 5.0199 5.2276 5.2276
11.4191 11.4191 12.4356 12.4356 12.5248 12.5248 14.3949 14.3949
15.5271 15.5271
k = 0.5574 0.1229 0.2979 ( 1465 PWs) bands (ev):
-3.6350 -3.6350 3.3856 3.3856 5.0120 5.0120 5.2457 5.2457
11.3363 11.3363 12.4351 12.4351 12.5184 12.5184 14.4074 14.4074
15.4401 15.4401
k = 0.5608 0.1131 0.3034 ( 1465 PWs) bands (ev):
-3.6427 -3.6427 3.4366 3.4366 5.0034 5.0034 5.2647 5.2647
11.2522 11.2522 12.4361 12.4361 12.5157 12.5157 14.3963 14.3963
15.3522 15.3522
k = 0.5642 0.1034 0.3089 ( 1465 PWs) bands (ev):
-3.6506 -3.6506 3.4898 3.4898 4.9941 4.9941 5.2845 5.2845
11.1668 11.1668 12.4390 12.4390 12.5166 12.5166 14.3645 14.3645
15.2636 15.2636
k = 0.5676 0.0936 0.3145 ( 1467 PWs) bands (ev):
-3.6586 -3.6586 3.5449 3.5449 4.9840 4.9840 5.3051 5.3051
11.0803 11.0803 12.4443 12.4443 12.5209 12.5209 14.3165 14.3165
15.1745 15.1745
k = 0.5709 0.0839 0.3200 ( 1469 PWs) bands (ev):
-3.6668 -3.6668 3.6019 3.6019 4.9733 4.9733 5.3263 5.3263
10.9928 10.9928 12.4521 12.4521 12.5286 12.5286 14.2569 14.2569
15.0848 15.0848
k = 0.5743 0.0741 0.3255 ( 1463 PWs) bands (ev):
-3.6750 -3.6750 3.6606 3.6606 4.9617 4.9617 5.3482 5.3482
10.9045 10.9045 12.4625 12.4625 12.5398 12.5398 14.1897 14.1897
14.9947 14.9947
k = 0.5777 0.0644 0.3310 ( 1461 PWs) bands (ev):
-3.6833 -3.6833 3.7209 3.7209 4.9494 4.9494 5.3708 5.3708
10.8156 10.8156 12.4751 12.4751 12.5546 12.5546 14.1179 14.1179
14.9041 14.9041
k = 0.5811 0.0546 0.3365 ( 1463 PWs) bands (ev):
-3.6916 -3.6916 3.7826 3.7826 4.9363 4.9363 5.3939 5.3939
10.7264 10.7264 12.4898 12.4898 12.5732 12.5732 14.0439 14.0439
14.8130 14.8130
k = 0.5845 0.0449 0.3420 ( 1463 PWs) bands (ev):
-3.7000 -3.7000 3.8457 3.8457 4.9224 4.9224 5.4175 5.4175
10.6371 10.6371 12.5061 12.5061 12.5959 12.5959 13.9696 13.9696
14.7215 14.7215
k = 0.5878 0.0351 0.3476 ( 1465 PWs) bands (ev):
-3.7084 -3.7084 3.9099 3.9099 4.9076 4.9076 5.4417 5.4417
10.5479 10.5479 12.5240 12.5240 12.6226 12.6226 13.8964 13.8964
14.6295 14.6295
k = 0.5912 0.0254 0.3531 ( 1461 PWs) bands (ev):
-3.7167 -3.7167 3.9751 3.9751 4.8920 4.8920 5.4663 5.4663
10.4590 10.4590 12.5432 12.5432 12.6534 12.6534 13.8255 13.8255
14.5371 14.5371
k = 0.5946 0.0156 0.3586 ( 1460 PWs) bands (ev):
-3.7250 -3.7250 4.0411 4.0411 4.8754 4.8754 5.4913 5.4913
10.3706 10.3706 12.5636 12.5636 12.6878 12.6878 13.7579 13.7579
14.4444 14.4444
k = 0.5980 0.0059 0.3641 ( 1460 PWs) bands (ev):
-3.7333 -3.7333 4.1078 4.1078 4.8580 4.8580 5.5167 5.5167
10.2830 10.2830 12.5853 12.5853 12.7254 12.7254 13.6945 13.6945
14.3513 14.3513
k = 0.6014-0.0039 0.3696 ( 1462 PWs) bands (ev):
-3.7415 -3.7415 4.1751 4.1751 4.8397 4.8397 5.5425 5.5425
10.1963 10.1963 12.6082 12.6082 12.7656 12.7656 13.6364 13.6364
14.2579 14.2579
k = 0.6047-0.0137 0.3751 ( 1462 PWs) bands (ev):
-3.7497 -3.7497 4.2428 4.2428 4.8204 4.8204 5.5686 5.5686
10.1108 10.1108 12.6324 12.6324 12.8078 12.8078 13.5844 13.5844
14.1643 14.1643
k = 0.6081-0.0234 0.3807 ( 1462 PWs) bands (ev):
-3.7578 -3.7578 4.3107 4.3107 4.8003 4.8003 5.5950 5.5950
10.0265 10.0265 12.6578 12.6578 12.8510 12.8510 13.5398 13.5398
14.0704 14.0704
k = 0.6115-0.0332 0.3862 ( 1464 PWs) bands (ev):
-3.7658 -3.7658 4.3788 4.3788 4.7793 4.7793 5.6216 5.6216
9.9436 9.9436 12.6843 12.6843 12.8938 12.8938 13.5039 13.5039
13.9765 13.9765
k = 0.6149-0.0429 0.3917 ( 1466 PWs) bands (ev):
-3.7737 -3.7737 4.4467 4.4467 4.7574 4.7574 5.6485 5.6485
9.8622 9.8622 12.7119 12.7119 12.9347 12.9347 13.4784 13.4784
13.8824 13.8824
k = 0.6182-0.0527 0.3972 ( 1470 PWs) bands (ev):
-3.7816 -3.7816 4.5143 4.5143 4.7350 4.7350 5.6757 5.6757
9.7824 9.7824 12.7402 12.7402 12.9717 12.9717 13.4654 13.4654
13.7885 13.7885
k = 0.6216-0.0624 0.4027 ( 1472 PWs) bands (ev):
-3.7895 -3.7895 4.5807 4.5807 4.7126 4.7126 5.7030 5.7030
9.7043 9.7043 12.7693 12.7693 13.0029 13.0029 13.4665 13.4665
13.6947 13.6947
k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.6193-0.0689 0.4175 ( 1472 PWs) bands (ev):
-3.7972 -3.7972 4.6409 4.6409 4.6965 4.6965 5.7279 5.7279
9.6324 9.6324 12.7854 12.7854 13.0370 13.0370 13.4778 13.4778
13.6006 13.6006
k = 0.6136-0.0656 0.4268 ( 1470 PWs) bands (ev):
-3.7969 -3.7969 4.6429 4.6429 4.6981 4.6981 5.7202 5.7202
9.6458 9.6458 12.7508 12.7508 13.0614 13.0614 13.4629 13.4629
13.5982 13.5982
k = 0.6080-0.0623 0.4361 ( 1468 PWs) bands (ev):
-3.7964 -3.7964 4.6462 4.6462 4.7007 4.7007 5.7074 5.7074
9.6678 9.6678 12.7028 12.7028 13.0922 13.0922 13.4386 13.4386
13.5947 13.5947
k = 0.6023-0.0590 0.4454 ( 1464 PWs) bands (ev):
-3.7956 -3.7956 4.6508 4.6508 4.7045 4.7045 5.6898 5.6898
9.6983 9.6983 12.6465 12.6465 13.1246 13.1246 13.4059 13.4059
13.5903 13.5903
k = 0.5966-0.0558 0.4546 ( 1467 PWs) bands (ev):
-3.7947 -3.7947 4.6566 4.6566 4.7093 4.7093 5.6677 5.6677
9.7369 9.7369 12.5844 12.5844 13.1563 13.1563 13.3662 13.3662
13.5852 13.5852
k = 0.5909-0.0525 0.4639 ( 1467 PWs) bands (ev):
-3.7936 -3.7936 4.6637 4.6637 4.7152 4.7152 5.6413 5.6413
9.7832 9.7832 12.5177 12.5177 13.1861 13.1861 13.3212 13.3212
13.5796 13.5796
k = 0.5852-0.0492 0.4732 ( 1467 PWs) bands (ev):
-3.7924 -3.7924 4.6719 4.6719 4.7222 4.7222 5.6111 5.6111
9.8367 9.8367 12.4472 12.4472 13.2134 13.2134 13.2727 13.2727
13.5733 13.5733
k = 0.5795-0.0459 0.4825 ( 1465 PWs) bands (ev):
-3.7910 -3.7910 4.6814 4.6814 4.7302 4.7302 5.5775 5.5775
9.8970 9.8970 12.3733 12.3733 13.2203 13.2203 13.2400 13.2400
13.5664 13.5664
k = 0.5739-0.0426 0.4918 ( 1458 PWs) bands (ev):
-3.7894 -3.7894 4.6919 4.6919 4.7394 4.7394 5.5408 5.5408
9.9634 9.9634 12.2965 12.2965 13.1699 13.1699 13.2612 13.2612
13.5589 13.5589
k = 0.5682-0.0394 0.5010 ( 1461 PWs) bands (ev):
-3.7878 -3.7878 4.7036 4.7036 4.7496 4.7496 5.5015 5.5015
10.0354 10.0354 12.2170 12.2170 13.1192 13.1192 13.2805 13.2805
13.5509 13.5509
k = 0.5625-0.0361 0.5103 ( 1463 PWs) bands (ev):
-3.7862 -3.7862 4.7162 4.7162 4.7610 4.7610 5.4600 5.4600
10.1125 10.1125 12.1351 12.1351 13.0702 13.0702 13.2972 13.2972
13.5424 13.5424
k = 0.5568-0.0328 0.5196 ( 1459 PWs) bands (ev):
-3.7844 -3.7844 4.7299 4.7299 4.7735 4.7735 5.4166 5.4166
10.1940 10.1940 12.0510 12.0510 13.0237 13.0237 13.3112 13.3112
13.5336 13.5336
k = 0.5511-0.0295 0.5289 ( 1458 PWs) bands (ev):
-3.7827 -3.7827 4.7446 4.7446 4.7870 4.7870 5.3717 5.3717
10.2793 10.2793 11.9649 11.9649 12.9807 12.9807 13.3225 13.3225
13.5246 13.5246
k = 0.5455-0.0262 0.5381 ( 1460 PWs) bands (ev):
-3.7810 -3.7810 4.7601 4.7601 4.8017 4.8017 5.3256 5.3256
10.3679 10.3679 11.8770 11.8770 12.9417 12.9417 13.3313 13.3313
13.5156 13.5156
k = 0.5398-0.0230 0.5474 ( 1456 PWs) bands (ev):
-3.7794 -3.7794 4.7766 4.7766 4.8174 4.8174 5.2787 5.2787
10.4593 10.4593 11.7876 11.7876 12.9074 12.9074 13.3376 13.3376
13.5069 13.5069
k = 0.5341-0.0197 0.5567 ( 1457 PWs) bands (ev):
-3.7778 -3.7778 4.7940 4.7940 4.8341 4.8341 5.2312 5.2312
10.5528 10.5528 11.6968 11.6968 12.8781 12.8781 13.3415 13.3415
13.4986 13.4986
k = 0.5284-0.0164 0.5660 ( 1455 PWs) bands (ev):
-3.7764 -3.7764 4.8122 4.8122 4.8517 4.8517 5.1835 5.1835
10.6479 10.6479 11.6048 11.6048 12.8540 12.8540 13.3433 13.3433
13.4910 13.4910
k = 0.5227-0.0131 0.5753 ( 1455 PWs) bands (ev):
-3.7752 -3.7752 4.8314 4.8314 4.8702 4.8702 5.1359 5.1359
10.7441 10.7441 11.5118 11.5118 12.8352 12.8352 13.3432 13.3432
13.4843 13.4843
k = 0.5170-0.0098 0.5845 ( 1456 PWs) bands (ev):
-3.7741 -3.7741 4.8514 4.8514 4.8892 4.8892 5.0888 5.0888
10.8407 10.8407 11.4181 11.4181 12.8218 12.8218 13.3418 13.3418
13.4787 13.4787
k = 0.5114-0.0066 0.5938 ( 1448 PWs) bands (ev):
-3.7733 -3.7733 4.8723 4.8723 4.9078 4.9078 5.0434 5.0434
10.9373 10.9373 11.3239 11.3239 12.8131 12.8131 13.3397 13.3397
13.4745 13.4745
k = 0.5057-0.0033 0.6031 ( 1448 PWs) bands (ev):
-3.7728 -3.7728 4.8940 4.8940 4.9224 4.9224 5.0032 5.0032
11.0328 11.0328 11.2300 11.2300 12.8088 12.8088 13.3377 13.3377
13.4716 13.4716
k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev):
-3.7727 -3.7727 4.9155 4.9155 4.9181 4.9181 4.9849 4.9849
11.1088 11.1088 11.1545 11.1545 12.8076 12.8076 13.3369 13.3369
13.4706 13.4706
k = 0.5000-0.0000 0.6124 ( 1448 PWs) bands (ev):
-3.7727 -3.7727 4.9155 4.9155 4.9181 4.9181 4.9849 4.9849
11.1088 11.1088 11.1545 11.1545 12.8076 12.8076 13.3369 13.3369
13.4706 13.4706
k = 0.5000 0.0067 0.6029 ( 1448 PWs) bands (ev):
-3.7724 -3.7724 4.8770 4.8770 4.9370 4.9370 5.0019 5.0019
11.1090 11.1090 11.1546 11.1546 12.8130 12.8130 13.3375 13.3375
13.4716 13.4716
k = 0.5000 0.0134 0.5934 ( 1454 PWs) bands (ev):
-3.7716 -3.7716 4.8283 4.8283 4.9428 4.9428 5.0373 5.0373
11.1096 11.1096 11.1551 11.1551 12.8290 12.8290 13.3393 13.3393
13.4752 13.4752
k = 0.5000 0.0201 0.5839 ( 1458 PWs) bands (ev):
-3.7702 -3.7702 4.7755 4.7755 4.9451 4.9451 5.0754 5.0754
11.1108 11.1108 11.1562 11.1562 12.8552 12.8552 13.3416 13.3416
13.4820 13.4820
k = 0.5000 0.0269 0.5744 ( 1458 PWs) bands (ev):
-3.7683 -3.7683 4.7198 4.7198 4.9468 4.9468 5.1120 5.1120
11.1127 11.1127 11.1579 11.1579 12.8908 12.8908 13.3435 13.3435
13.4932 13.4932
k = 0.5000 0.0336 0.5649 ( 1456 PWs) bands (ev):
-3.7658 -3.7658 4.6619 4.6619 4.9486 4.9486 5.1459 5.1459
11.1156 11.1156 11.1607 11.1607 12.9347 12.9347 13.3445 13.3445
13.5097 13.5097
k = 0.5000 0.0403 0.5554 ( 1458 PWs) bands (ev):
-3.7629 -3.7629 4.6022 4.6022 4.9505 4.9505 5.1769 5.1769
11.1198 11.1198 11.1648 11.1648 12.9849 12.9849 13.3453 13.3453
13.5320 13.5320
k = 0.5000 0.0470 0.5459 ( 1456 PWs) bands (ev):
-3.7594 -3.7594 4.5410 4.5410 4.9527 4.9527 5.2047 5.2047
11.1253 11.1253 11.1707 11.1707 13.0385 13.0385 13.3480 13.3480
13.5603 13.5603
k = 0.5000 0.0537 0.5364 ( 1458 PWs) bands (ev):
-3.7554 -3.7554 4.4785 4.4785 4.9552 4.9552 5.2292 5.2292
11.1324 11.1324 11.1789 11.1789 13.0902 13.0902 13.3574 13.3574
13.5941 13.5941
k = 0.5000 0.0604 0.5269 ( 1464 PWs) bands (ev):
-3.7510 -3.7510 4.4149 4.4149 4.9579 4.9579 5.2503 5.2503
11.1408 11.1408 11.1901 11.1901 13.1315 13.1315 13.3815 13.3815
13.6330 13.6330
k = 0.5000 0.0671 0.5174 ( 1464 PWs) bands (ev):
-3.7462 -3.7462 4.3506 4.3506 4.9608 4.9608 5.2681 5.2681
11.1504 11.1504 11.2049 11.2049 13.1546 13.1546 13.4279 13.4279
13.6766 13.6766
k = 0.5000 0.0738 0.5079 ( 1468 PWs) bands (ev):
-3.7409 -3.7409 4.2857 4.2857 4.9640 4.9640 5.2827 5.2827
11.1612 11.1612 11.2238 11.2238 13.1596 13.1596 13.4958 13.4958
13.7245 13.7245
k = 0.5000 0.0806 0.4984 ( 1464 PWs) bands (ev):
-3.7352 -3.7352 4.2205 4.2205 4.9675 4.9675 5.2941 5.2941
11.1731 11.1731 11.2471 11.2471 13.1524 13.1524 13.5791 13.5791
13.7762 13.7762
k = 0.5000 0.0873 0.4889 ( 1466 PWs) bands (ev):
-3.7292 -3.7292 4.1551 4.1551 4.9711 4.9711 5.3025 5.3025
11.1863 11.1863 11.2749 11.2749 13.1379 13.1379 13.6721 13.6721
13.8315 13.8315
k = 0.5000 0.0940 0.4795 ( 1462 PWs) bands (ev):
-3.7228 -3.7228 4.0898 4.0898 4.9750 4.9750 5.3080 5.3080
11.2010 11.2010 11.3072 11.3072 13.1190 13.1190 13.7712 13.7712
13.8906 13.8906
k = 0.5000 0.1007 0.4700 ( 1462 PWs) bands (ev):
-3.7161 -3.7161 4.0248 4.0248 4.9790 4.9790 5.3107 5.3107
11.2174 11.2174 11.3437 11.3437 13.0972 13.0972 13.8725 13.8725
13.9548 13.9548
k = 0.5000 0.1074 0.4605 ( 1456 PWs) bands (ev):
-3.7092 -3.7092 3.9603 3.9603 4.9832 4.9832 5.3110 5.3110
11.2358 11.2358 11.3844 11.3844 13.0735 13.0735 13.9678 13.9678
14.0303 14.0303
k = 0.5000 0.1141 0.4510 ( 1460 PWs) bands (ev):
-3.7020 -3.7020 3.8965 3.8965 4.9876 4.9876 5.3089 5.3089
11.2562 11.2562 11.4289 11.4289 13.0484 13.0484 14.0464 14.0464
14.1266 14.1266
k = 0.5000 0.1208 0.4415 ( 1458 PWs) bands (ev):
-3.6947 -3.6947 3.8335 3.8335 4.9921 4.9921 5.3047 5.3047
11.2788 11.2788 11.4771 11.4771 13.0225 13.0225 14.1136 14.1136
14.2365 14.2365
k = 0.5000 0.1276 0.4320 ( 1458 PWs) bands (ev):
-3.6872 -3.6872 3.7715 3.7715 4.9966 4.9966 5.2986 5.2986
11.3038 11.3038 11.5285 11.5285 12.9961 12.9961 14.1760 14.1760
14.3519 14.3519
k = 0.5000 0.1343 0.4225 ( 1460 PWs) bands (ev):
-3.6796 -3.6796 3.7107 3.7107 5.0013 5.0013 5.2909 5.2909
11.3313 11.3313 11.5830 11.5830 12.9695 12.9695 14.2347 14.2347
14.4698 14.4698
k = 0.5000 0.1410 0.4130 ( 1452 PWs) bands (ev):
-3.6719 -3.6719 3.6513 3.6513 5.0060 5.0060 5.2818 5.2818
11.3612 11.3612 11.6400 11.6400 12.9429 12.9429 14.2888 14.2888
14.5892 14.5892
k = 0.5000 0.1477 0.4035 ( 1452 PWs) bands (ev):
-3.6641 -3.6641 3.5934 3.5934 5.0107 5.0107 5.2714 5.2714
11.3938 11.3938 11.6992 11.6992 12.9166 12.9166 14.3366 14.3366
14.7092 14.7092
k = 0.5000 0.1544 0.3940 ( 1456 PWs) bands (ev):
-3.6564 -3.6564 3.5372 3.5372 5.0154 5.0154 5.2601 5.2601
11.4291 11.4291 11.7602 11.7602 12.8908 12.8908 14.3755 14.3755
14.8293 14.8293
k = 0.5000 0.1611 0.3845 ( 1462 PWs) bands (ev):
-3.6488 -3.6488 3.4828 3.4828 5.0201 5.0201 5.2480 5.2480
11.4670 11.4670 11.8224 11.8224 12.8657 12.8657 14.4027 14.4027
14.9491 14.9491
k = 0.5000 0.1678 0.3750 ( 1462 PWs) bands (ev):
-3.6412 -3.6412 3.4304 3.4304 5.0248 5.0248 5.2354 5.2354
11.5077 11.5077 11.8854 11.8854 12.8415 12.8415 14.4152 14.4152
15.0683 15.0683
k = 0.5000 0.1745 0.3655 ( 1464 PWs) bands (ev):
-3.6338 -3.6338 3.3800 3.3800 5.0293 5.0293 5.2224 5.2224
11.5511 11.5511 11.9486 11.9486 12.8185 12.8185 14.4102 14.4102
15.1864 15.1864
k = 0.5000 0.1813 0.3560 ( 1464 PWs) bands (ev):
-3.6265 -3.6265 3.3319 3.3319 5.0338 5.0338 5.2093 5.2093
11.5973 11.5973 12.0115 12.0115 12.7968 12.7968 14.3861 14.3861
15.3032 15.3032
k = 0.5000 0.1880 0.3465 ( 1464 PWs) bands (ev):
-3.6194 -3.6194 3.2861 3.2861 5.0381 5.0381 5.1961 5.1961
11.6462 11.6462 12.0734 12.0734 12.7768 12.7768 14.3431 14.3431
15.4185 15.4185
k = 0.5000 0.1947 0.3370 ( 1462 PWs) bands (ev):
-3.6126 -3.6126 3.2427 3.2427 5.0422 5.0422 5.1831 5.1831
11.6978 11.6978 12.1336 12.1336 12.7586 12.7586 14.2832 14.2832
15.5319 15.5319
k = 0.5000 0.2014 0.3275 ( 1464 PWs) bands (ev):
-3.6061 -3.6061 3.2018 3.2018 5.0461 5.0461 5.1705 5.1705
11.7521 11.7521 12.1912 12.1912 12.7428 12.7428 14.2093 14.2093
15.6432 15.6433
k = 0.5000 0.2081 0.3181 ( 1460 PWs) bands (ev):
-3.5999 -3.5999 3.1636 3.1636 5.0498 5.0498 5.1583 5.1583
11.8089 11.8089 12.2456 12.2456 12.7298 12.7298 14.1249 14.1249
15.7524 15.7524
k = 0.5000 0.2148 0.3086 ( 1456 PWs) bands (ev):
-3.5941 -3.5941 3.1282 3.1282 5.0532 5.0532 5.1468 5.1468
11.8681 11.8681 12.2955 12.2955 12.7201 12.7201 14.0330 14.0330
15.8591 15.8591
k = 0.5000 0.2215 0.2991 ( 1462 PWs) bands (ev):
-3.5887 -3.5887 3.0955 3.0955 5.0563 5.0563 5.1360 5.1360
11.9296 11.9296 12.3399 12.3399 12.7144 12.7144 13.9364 13.9364
15.9633 15.9633
k = 0.5000 0.2283 0.2896 ( 1460 PWs) bands (ev):
-3.5836 -3.5836 3.0657 3.0657 5.0590 5.0590 5.1262 5.1262
11.9931 11.9931 12.3778 12.3778 12.7133 12.7133 13.8372 13.8372
16.0648 16.0648
k = 0.5000 0.2350 0.2801 ( 1464 PWs) bands (ev):
-3.5791 -3.5791 3.0389 3.0389 5.0612 5.0612 5.1173 5.1173
12.0583 12.0583 12.4083 12.4083 12.7172 12.7172 13.7374 13.7374
16.1634 16.1634
k = 0.5000 0.2417 0.2706 ( 1460 PWs) bands (ev):
-3.5750 -3.5750 3.0151 3.0151 5.0629 5.0629 5.1096 5.1096
12.1245 12.1245 12.4313 12.4313 12.7259 12.7259 13.6386 13.6386
16.2593 16.2593
k = 0.5000 0.2484 0.2611 ( 1460 PWs) bands (ev):
-3.5714 -3.5714 2.9943 2.9943 5.0640 5.0640 5.1033 5.1033
12.1912 12.1912 12.4474 12.4474 12.7383 12.7383 13.5424 13.5424
16.3527 16.3527
k = 0.5000 0.2551 0.2516 ( 1466 PWs) bands (ev):
-3.5683 -3.5683 2.9767 2.9767 5.0644 5.0644 5.0983 5.0983
12.2570 12.2570 12.4578 12.4578 12.7527 12.7527 13.4505 13.4505
16.4438 16.4440
k = 0.5000 0.2618 0.2421 ( 1466 PWs) bands (ev):
-3.5658 -3.5658 2.9622 2.9622 5.0642 5.0642 5.0948 5.0948
12.3202 12.3202 12.4642 12.4642 12.7674 12.7674 13.3653 13.3653
16.5329 16.5330
k = 0.5000 0.2685 0.2326 ( 1466 PWs) bands (ev):
-3.5638 -3.5638 2.9509 2.9509 5.0636 5.0636 5.0924 5.0924
12.3780 12.3780 12.4680 12.4680 12.7807 12.7807 13.2898 13.2898
16.6191 16.6193
k = 0.5000 0.2752 0.2231 ( 1466 PWs) bands (ev):
-3.5623 -3.5623 2.9428 2.9428 5.0628 5.0628 5.0911 5.0911
12.4260 12.4260 12.4701 12.4701 12.7914 12.7914 13.2285 13.2285
16.6994 16.6996
k = 0.5000 0.2820 0.2136 ( 1464 PWs) bands (ev):
-3.5615 -3.5615 2.9380 2.9380 5.0622 5.0622 5.0904 5.0904
12.4580 12.4580 12.4719 12.4719 12.7983 12.7983 13.1875 13.1875
16.7619 16.7629
k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev):
-3.5612 -3.5612 2.9364 2.9364 5.0620 5.0620 5.0902 5.0902
12.4670 12.4670 12.4749 12.4749 12.8008 12.8008 13.1729 13.1729
16.7810 16.7812
k = 0.5000 0.2887 0.2041 ( 1458 PWs) bands (ev):
-3.5612 -3.5612 2.9364 2.9364 5.0620 5.0620 5.0902 5.0902
12.4670 12.4670 12.4749 12.4749 12.8008 12.8008 13.1729 13.1729
16.7810 16.7817
k = 0.4966 0.2867 0.2152 ( 1465 PWs) bands (ev):
-3.5615 -3.5615 2.9380 2.9380 5.0622 5.0622 5.0904 5.0904
12.4579 12.4579 12.4718 12.4718 12.7983 12.7983 13.1877 13.1877
16.7618 16.7631
k = 0.4932 0.2848 0.2262 ( 1467 PWs) bands (ev):
-3.5623 -3.5623 2.9429 2.9429 5.0628 5.0628 5.0911 5.0911
12.4253 12.4253 12.4702 12.4702 12.7912 12.7912 13.2292 13.2292
16.6982 16.6982
k = 0.4899 0.2828 0.2372 ( 1467 PWs) bands (ev):
-3.5638 -3.5638 2.9511 2.9511 5.0636 5.0636 5.0925 5.0925
12.3763 12.3763 12.4688 12.4688 12.7802 12.7802 13.2912 13.2912
16.6166 16.6166
k = 0.4865 0.2809 0.2483 ( 1467 PWs) bands (ev):
-3.5658 -3.5658 2.9626 2.9626 5.0642 5.0642 5.0949 5.0949
12.3169 12.3169 12.4670 12.4670 12.7657 12.7657 13.3676 13.3676
16.5288 16.5288
k = 0.4831 0.2789 0.2593 ( 1467 PWs) bands (ev):
-3.5684 -3.5684 2.9772 2.9772 5.0644 5.0644 5.0985 5.0985
12.2512 12.2512 12.4649 12.4649 12.7481 12.7481 13.4539 13.4539
16.4378 16.4378
k = 0.4797 0.2770 0.2703 ( 1463 PWs) bands (ev):
-3.5715 -3.5715 2.9951 2.9951 5.0638 5.0638 5.1037 5.1037
12.1818 12.1818 12.4624 12.4624 12.7280 12.7280 13.5471 13.5471
16.3450 16.3451
k = 0.4764 0.2750 0.2814 ( 1461 PWs) bands (ev):
-3.5751 -3.5751 3.0161 3.0161 5.0624 5.0624 5.1104 5.1104
12.1102 12.1102 12.4597 12.4597 12.7058 12.7058 13.6448 13.6448
16.2514 16.2515
k = 0.4730 0.2731 0.2924 ( 1459 PWs) bands (ev):
-3.5793 -3.5793 3.0402 3.0402 5.0603 5.0603 5.1186 5.1186
12.0372 12.0372 12.4568 12.4568 12.6821 12.6821 13.7454 13.7454
16.1581 16.1581
k = 0.4696 0.2711 0.3034 ( 1458 PWs) bands (ev):
-3.5839 -3.5839 3.0674 3.0674 5.0575 5.0575 5.1282 5.1282
11.9633 11.9633 12.4538 12.4538 12.6576 12.6576 13.8472 13.8472
16.0661 16.0661
k = 0.4662 0.2692 0.3145 ( 1460 PWs) bands (ev):
-3.5890 -3.5890 3.0975 3.0975 5.0540 5.0540 5.1390 5.1390
11.8886 11.8886 12.4507 12.4507 12.6330 12.6330 13.9486 13.9486
15.9768 15.9768
k = 0.4628 0.2672 0.3255 ( 1460 PWs) bands (ev):
-3.5945 -3.5945 3.1306 3.1306 5.0499 5.0499 5.1511 5.1511
11.8131 11.8131 12.4476 12.4476 12.6091 12.6091 14.0475 14.0475
15.8918 15.8918
k = 0.4595 0.2653 0.3365 ( 1460 PWs) bands (ev):
-3.6005 -3.6005 3.1665 3.1665 5.0452 5.0452 5.1643 5.1643
11.7366 11.7366 12.4446 12.4446 12.5867 12.5867 14.1415 14.1415
15.8133 15.8133
k = 0.4561 0.2633 0.3476 ( 1464 PWs) bands (ev):
-3.6068 -3.6068 3.2052 3.2052 5.0398 5.0398 5.1786 5.1786
11.6591 11.6591 12.4418 12.4418 12.5665 12.5665 14.2275 14.2275
15.7437 15.7437
k = 0.4527 0.2614 0.3586 ( 1466 PWs) bands (ev):
-3.6134 -3.6134 3.2466 3.2466 5.0338 5.0338 5.1940 5.1940
11.5804 11.5804 12.4392 12.4392 12.5491 12.5491 14.3014 14.3014
15.6824 15.6824
k = 0.4493 0.2594 0.3696 ( 1466 PWs) bands (ev):
-3.6203 -3.6203 3.2905 3.2905 5.0272 5.0272 5.2103 5.2103
11.5005 11.5005 12.4371 12.4371 12.5351 12.5351 14.3587 14.3587
15.6112 15.6112
k = 0.4459 0.2575 0.3807 ( 1468 PWs) bands (ev):
-3.6276 -3.6276 3.3369 3.3369 5.0199 5.0199 5.2276 5.2276
11.4191 11.4191 12.4356 12.4356 12.5248 12.5248 14.3949 14.3949
15.5271 15.5271
k = 0.4426 0.2555 0.3917 ( 1465 PWs) bands (ev):
-3.6350 -3.6350 3.3856 3.3856 5.0120 5.0120 5.2457 5.2457
11.3363 11.3363 12.4351 12.4351 12.5184 12.5184 14.4074 14.4074
15.4401 15.4401
k = 0.4392 0.2536 0.4027 ( 1465 PWs) bands (ev):
-3.6427 -3.6427 3.4366 3.4366 5.0034 5.0034 5.2647 5.2647
11.2522 11.2522 12.4361 12.4361 12.5157 12.5157 14.3963 14.3963
15.3522 15.3522
k = 0.4358 0.2516 0.4138 ( 1465 PWs) bands (ev):
-3.6506 -3.6506 3.4898 3.4898 4.9941 4.9941 5.2845 5.2845
11.1668 11.1668 12.4390 12.4390 12.5166 12.5166 14.3645 14.3645
15.2636 15.2636
k = 0.4324 0.2497 0.4248 ( 1467 PWs) bands (ev):
-3.6586 -3.6586 3.5449 3.5449 4.9840 4.9840 5.3051 5.3051
11.0803 11.0803 12.4443 12.4443 12.5209 12.5209 14.3165 14.3165
15.1745 15.1745
k = 0.4291 0.2477 0.4358 ( 1469 PWs) bands (ev):
-3.6668 -3.6668 3.6019 3.6019 4.9733 4.9733 5.3263 5.3263
10.9928 10.9928 12.4521 12.4521 12.5286 12.5286 14.2569 14.2569
15.0848 15.0848
k = 0.4257 0.2458 0.4469 ( 1463 PWs) bands (ev):
-3.6750 -3.6750 3.6606 3.6606 4.9617 4.9617 5.3482 5.3482
10.9045 10.9045 12.4625 12.4625 12.5398 12.5398 14.1897 14.1897
14.9947 14.9947
k = 0.4223 0.2438 0.4579 ( 1461 PWs) bands (ev):
-3.6833 -3.6833 3.7209 3.7209 4.9494 4.9494 5.3708 5.3708
10.8156 10.8156 12.4751 12.4751 12.5546 12.5546 14.1179 14.1179
14.9041 14.9041
k = 0.4189 0.2419 0.4689 ( 1463 PWs) bands (ev):
-3.6916 -3.6916 3.7826 3.7826 4.9363 4.9363 5.3939 5.3939
10.7264 10.7264 12.4898 12.4898 12.5732 12.5732 14.0439 14.0439
14.8130 14.8130
k = 0.4155 0.2399 0.4800 ( 1463 PWs) bands (ev):
-3.7000 -3.7000 3.8457 3.8457 4.9224 4.9224 5.4175 5.4175
10.6371 10.6371 12.5061 12.5061 12.5959 12.5959 13.9696 13.9696
14.7215 14.7215
k = 0.4122 0.2380 0.4910 ( 1465 PWs) bands (ev):
-3.7084 -3.7084 3.9099 3.9099 4.9076 4.9076 5.4417 5.4417
10.5479 10.5479 12.5240 12.5240 12.6226 12.6226 13.8964 13.8964
14.6295 14.6295
k = 0.4088 0.2360 0.5020 ( 1461 PWs) bands (ev):
-3.7167 -3.7167 3.9751 3.9751 4.8920 4.8920 5.4663 5.4663
10.4590 10.4590 12.5432 12.5432 12.6534 12.6534 13.8255 13.8255
14.5371 14.5371
k = 0.4054 0.2341 0.5131 ( 1460 PWs) bands (ev):
-3.7250 -3.7250 4.0411 4.0411 4.8754 4.8754 5.4913 5.4913
10.3706 10.3706 12.5636 12.5636 12.6878 12.6878 13.7579 13.7579
14.4444 14.4444
k = 0.4020 0.2321 0.5241 ( 1460 PWs) bands (ev):
-3.7333 -3.7333 4.1078 4.1078 4.8580 4.8580 5.5167 5.5167
10.2830 10.2830 12.5853 12.5853 12.7254 12.7254 13.6945 13.6945
14.3513 14.3513
k = 0.3986 0.2302 0.5351 ( 1462 PWs) bands (ev):
-3.7415 -3.7415 4.1751 4.1751 4.8397 4.8397 5.5425 5.5425
10.1963 10.1963 12.6082 12.6082 12.7656 12.7656 13.6364 13.6364
14.2579 14.2579
k = 0.3953 0.2282 0.5462 ( 1462 PWs) bands (ev):
-3.7497 -3.7497 4.2428 4.2428 4.8204 4.8204 5.5686 5.5686
10.1108 10.1108 12.6324 12.6324 12.8078 12.8078 13.5844 13.5844
14.1643 14.1643
k = 0.3919 0.2263 0.5572 ( 1462 PWs) bands (ev):
-3.7578 -3.7578 4.3107 4.3107 4.8003 4.8003 5.5950 5.5950
10.0265 10.0265 12.6578 12.6578 12.8510 12.8510 13.5398 13.5398
14.0704 14.0704
k = 0.3885 0.2243 0.5682 ( 1464 PWs) bands (ev):
-3.7658 -3.7658 4.3788 4.3788 4.7793 4.7793 5.6216 5.6216
9.9436 9.9436 12.6843 12.6843 12.8938 12.8938 13.5039 13.5039
13.9765 13.9765
k = 0.3851 0.2224 0.5793 ( 1466 PWs) bands (ev):
-3.7737 -3.7737 4.4467 4.4467 4.7574 4.7574 5.6485 5.6485
9.8622 9.8622 12.7119 12.7119 12.9347 12.9347 13.4784 13.4784
13.8824 13.8824
k = 0.3818 0.2204 0.5903 ( 1470 PWs) bands (ev):
-3.7816 -3.7816 4.5143 4.5143 4.7350 4.7350 5.6757 5.6757
9.7824 9.7824 12.7402 12.7402 12.9717 12.9717 13.4654 13.4654
13.7885 13.7885
k = 0.3784 0.2185 0.6013 ( 1472 PWs) bands (ev):
-3.7895 -3.7895 4.5807 4.5807 4.7126 4.7126 5.7030 5.7030
9.7043 9.7043 12.7693 12.7693 13.0029 13.0029 13.4665 13.4665
13.6947 13.6947
k = 0.3750 0.2165 0.6124 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.6250-0.0722 0.4082 ( 1472 PWs) bands (ev):
-3.7973 -3.7973 4.6403 4.6403 4.6959 4.6959 5.7305 5.7305
9.6280 9.6280 12.7987 12.7987 13.0272 13.0272 13.4828 13.4828
13.6015 13.6015
k = 0.6193-0.0820 0.4082 ( 1472 PWs) bands (ev):
-3.8107 -3.8107 4.6694 4.6694 4.7400 4.7400 5.7776 5.7776
9.5024 9.5024 12.8472 12.8472 13.0610 13.0610 13.4463 13.4463
13.5231 13.5231
k = 0.6136-0.0919 0.4082 ( 1472 PWs) bands (ev):
-3.8243 -3.8243 4.6558 4.6558 4.8305 4.8305 5.8258 5.8258
9.3793 9.3793 12.8935 12.8935 13.0914 13.0914 13.2974 13.2974
13.5605 13.5605
k = 0.6080-0.1017 0.4082 ( 1476 PWs) bands (ev):
-3.8381 -3.8381 4.6412 4.6412 4.9252 4.9252 5.8750 5.8750
9.2586 9.2586 12.9369 12.9369 13.1028 13.1028 13.1697 13.1697
13.5964 13.5964
k = 0.6023-0.1115 0.4082 ( 1476 PWs) bands (ev):
-3.8519 -3.8519 4.6273 4.6273 5.0223 5.0223 5.9249 5.9249
9.1405 9.1405 12.9642 12.9642 13.0093 13.0093 13.1633 13.1633
13.6303 13.6303
k = 0.5966-0.1214 0.4082 ( 1474 PWs) bands (ev):
-3.8656 -3.8656 4.6142 4.6142 5.1214 5.1214 5.9752 5.9752
9.0247 9.0247 12.8519 12.8519 13.0251 13.0251 13.1874 13.1874
13.6621 13.6621
k = 0.5909-0.1312 0.4082 ( 1466 PWs) bands (ev):
-3.8792 -3.8792 4.6019 4.6019 5.2220 5.2220 6.0258 6.0258
8.9113 8.9113 12.7191 12.7191 13.0615 13.0615 13.2121 13.2121
13.6917 13.6917
k = 0.5852-0.1411 0.4082 ( 1462 PWs) bands (ev):
-3.8924 -3.8924 4.5904 4.5904 5.3238 5.3238 6.0762 6.0762
8.8003 8.8003 12.5898 12.5898 13.0966 13.0966 13.2356 13.2356
13.7189 13.7189
k = 0.5795-0.1509 0.4082 ( 1460 PWs) bands (ev):
-3.9053 -3.9053 4.5798 4.5798 5.4264 5.4264 6.1263 6.1263
8.6916 8.6916 12.4655 12.4655 13.1295 13.1295 13.2578 13.2578
13.7435 13.7435
k = 0.5739-0.1607 0.4082 ( 1462 PWs) bands (ev):
-3.9176 -3.9176 4.5701 4.5701 5.5294 5.5294 6.1757 6.1757
8.5852 8.5852 12.3468 12.3468 13.1599 13.1599 13.2786 13.2786
13.7654 13.7654
k = 0.5682-0.1706 0.4082 ( 1460 PWs) bands (ev):
-3.9294 -3.9294 4.5611 4.5611 5.6324 5.6324 6.2240 6.2240
8.4811 8.4811 12.2342 12.2342 13.1879 13.1879 13.2980 13.2980
13.7843 13.7843
k = 0.5625-0.1804 0.4082 ( 1466 PWs) bands (ev):
-3.9406 -3.9406 4.5529 4.5529 5.7349 5.7349 6.2708 6.2708
8.3794 8.3794 12.1281 12.1281 13.2133 13.2133 13.3160 13.3160
13.8000 13.8000
k = 0.5568-0.1903 0.4082 ( 1458 PWs) bands (ev):
-3.9510 -3.9510 4.5455 4.5455 5.8363 5.8363 6.3159 6.3159
8.2800 8.2800 12.0291 12.0291 13.2362 13.2362 13.3328 13.3328
13.8123 13.8123
k = 0.5511-0.2001 0.4082 ( 1460 PWs) bands (ev):
-3.9606 -3.9606 4.5388 4.5388 5.9360 5.9360 6.3589 6.3589
8.1833 8.1833 11.9377 11.9377 13.2564 13.2564 13.3482 13.3482
13.8209 13.8209
k = 0.5455-0.2099 0.4082 ( 1464 PWs) bands (ev):
-3.9694 -3.9694 4.5329 4.5329 6.0332 6.0332 6.3994 6.3994
8.0896 8.0896 11.8542 11.8542 13.2742 13.2742 13.3622 13.3622
13.8259 13.8259
k = 0.5398-0.2198 0.4082 ( 1456 PWs) bands (ev):
-3.9773 -3.9773 4.5277 4.5277 6.1266 6.1266 6.4373 6.4373
7.9994 7.9994 11.7791 11.7791 13.2895 13.2895 13.3749 13.3749
13.8272 13.8272
k = 0.5341-0.2296 0.4082 ( 1456 PWs) bands (ev):
-3.9842 -3.9842 4.5232 4.5232 6.2148 6.2148 6.4724 6.4724
7.9136 7.9136 11.7130 11.7130 13.3025 13.3025 13.3862 13.3862
13.8252 13.8252
k = 0.5284-0.2395 0.4082 ( 1452 PWs) bands (ev):
-3.9901 -3.9901 4.5195 4.5195 6.2955 6.2955 6.5051 6.5051
7.8333 7.8333 11.6562 11.6562 13.3132 13.3132 13.3959 13.3959
13.8207 13.8207
k = 0.5227-0.2493 0.4082 ( 1444 PWs) bands (ev):
-3.9950 -3.9950 4.5164 4.5164 6.3656 6.3656 6.5358 6.5358
7.7606 7.7606 11.6091 11.6091 13.3218 13.3218 13.4040 13.4040
13.8146 13.8146
k = 0.5170-0.2592 0.4082 ( 1444 PWs) bands (ev):
-3.9988 -3.9988 4.5140 4.5140 6.4215 6.4215 6.5652 6.5652
7.6979 7.6979 11.5720 11.5720 13.3284 13.3284 13.4104 13.4104
13.8080 13.8080
k = 0.5114-0.2690 0.4082 ( 1440 PWs) bands (ev):
-4.0016 -4.0016 4.5123 4.5123 6.4603 6.4603 6.5919 6.5919
7.6488 7.6488 11.5454 11.5454 13.3330 13.3330 13.4150 13.4150
13.8023 13.8023
k = 0.5057-0.2788 0.4082 ( 1428 PWs) bands (ev):
-4.0032 -4.0032 4.5113 4.5113 6.4821 6.4821 6.6118 6.6118
7.6171 7.6171 11.5293 11.5293 13.3357 13.3357 13.4178 13.4178
13.7985 13.7985
k = 0.5000-0.2887 0.4082 ( 1428 PWs) bands (ev):
-4.0038 -4.0038 4.5110 4.5110 6.4891 6.4891 6.6192 6.6192
7.6060 7.6060 11.5239 11.5239 13.3367 13.3367 13.4188 13.4188
13.7971 13.7971
Writing output data file ZrS.save
init_run : 0.09s CPU 0.21s WALL ( 1 calls)
electrons : 33.41s CPU 34.44s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 33.40s CPU 34.43s 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 : 0.02s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 399 calls)
cegterg : 30.76s CPU 31.51s WALL ( 544 calls)
Called by sum_band:
Called by *egterg:
h_psi : 13.21s CPU 13.56s WALL ( 8660 calls)
s_psi : 0.43s CPU 0.48s WALL ( 8660 calls)
g_psi : 0.03s CPU 0.04s WALL ( 7717 calls)
cdiaghg : 16.24s CPU 16.59s WALL ( 8116 calls)
cegterg:over : 1.04s CPU 0.97s WALL ( 7717 calls)
cegterg:upda : 0.78s CPU 0.81s WALL ( 7717 calls)
cegterg:last : 0.37s CPU 0.39s WALL ( 1507 calls)
cdiaghg:chol : 0.87s CPU 0.89s WALL ( 8116 calls)
cdiaghg:inve : 0.24s CPU 0.19s WALL ( 8116 calls)
cdiaghg:para : 1.24s CPU 1.21s WALL ( 16232 calls)
Called by h_psi:
h_psi:vloc : 11.80s CPU 12.16s WALL ( 8660 calls)
h_psi:vnl : 1.39s CPU 1.36s WALL ( 8660 calls)
add_vuspsi : 0.67s CPU 0.69s WALL ( 8660 calls)
General routines
calbec : 0.70s CPU 0.65s WALL ( 8660 calls)
fft : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 11.14s CPU 11.50s WALL ( 354616 calls)
davcio : 0.05s CPU 0.13s WALL ( 798 calls)
Parallel routines
fft_scatter : 7.02s CPU 7.15s WALL ( 354631 calls)
PWSCF : 38.86s CPU 51.49s WALL
This run was terminated on: 21:17:45 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=