Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:58:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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:
./LiAlTe2.save/
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group 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 57 57 15 3269 3269 473
Max 58 58 16 3275 3275 482
Sum 2053 2053 559 117783 117783 17187
bravais-lattice index = 14
lattice parameter (alat) = 8.4679 a.u.
unit-cell volume = 832.7040 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 18.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.467862 celldm(2)= 1.000000 celldm(3)= 1.583575
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.583575 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.631483 )
PseudoPot. # 1 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
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 1245 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Al read from file:
/users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Li 3.00 6.94100 Li( 1.00)
Te 6.00 127.60000 Te( 1.00)
Al 3.00 26.98150 Al( 1.00)
6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 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 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 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 2 3
120 deg rotation - cryst. axis [0,0,1]
-2C3 -2 -3
120 deg rotation - cryst. axis [0,0,1] E
3s_v 4 5 -6
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 6 -4 -5
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 302 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033113
k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033113
k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033113
k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033113
k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033113
k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033113
k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033113
k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033113
k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033113
k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033113
k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033113
k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033113
k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033113
k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033113
k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033113
k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033113
k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033113
k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033113
k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033113
k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033113
k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033113
k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033113
k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033113
k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033113
k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033113
k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033113
k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033113
k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033113
k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033113
k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033113
k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033113
k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033113
k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033113
k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033113
k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033113
k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033113
k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033113
k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033113
k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033113
k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033113
k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113
k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113
k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033113
k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033113
k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033113
k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033113
k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033113
k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033113
k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033113
k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033113
k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033113
k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033113
k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033113
k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033113
k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033113
k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033113
k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033113
k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033113
k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033113
k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033113
k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033113
k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033113
k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033113
k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033113
k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033113
k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113
k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113
k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0033113
k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0033113
k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0033113
k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0033113
k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0033113
k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0033113
k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0033113
k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0033113
k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0033113
k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0033113
k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0033113
k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0033113
k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0033113
k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0033113
k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0033113
k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0033113
k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0033113
k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0033113
k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0033113
k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0033113
k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0033113
k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0033113
k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0033113
k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0033113
k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0033113
k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0033113
k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0033113
k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0033113
k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0033113
k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0033113
k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0033113
k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0033113
k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0033113
k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0033113
k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0033113
k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0033113
k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0033113
k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0033113
k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0033113
k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0033113
k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0033113
k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0033113
k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0033113
k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0033113
k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0033113
k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0033113
k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 117) = ( 0.0000000 0.0000000 0.0137279), wk = 0.0033113
k( 118) = ( 0.0000000 0.0000000 0.0274558), wk = 0.0033113
k( 119) = ( 0.0000000 0.0000000 0.0411836), wk = 0.0033113
k( 120) = ( 0.0000000 0.0000000 0.0549115), wk = 0.0033113
k( 121) = ( 0.0000000 0.0000000 0.0686394), wk = 0.0033113
k( 122) = ( 0.0000000 0.0000000 0.0823673), wk = 0.0033113
k( 123) = ( 0.0000000 0.0000000 0.0960952), wk = 0.0033113
k( 124) = ( 0.0000000 0.0000000 0.1098230), wk = 0.0033113
k( 125) = ( 0.0000000 0.0000000 0.1235509), wk = 0.0033113
k( 126) = ( 0.0000000 0.0000000 0.1372788), wk = 0.0033113
k( 127) = ( 0.0000000 0.0000000 0.1510067), wk = 0.0033113
k( 128) = ( 0.0000000 0.0000000 0.1647346), wk = 0.0033113
k( 129) = ( 0.0000000 0.0000000 0.1784625), wk = 0.0033113
k( 130) = ( 0.0000000 0.0000000 0.1921903), wk = 0.0033113
k( 131) = ( 0.0000000 0.0000000 0.2059182), wk = 0.0033113
k( 132) = ( 0.0000000 0.0000000 0.2196461), wk = 0.0033113
k( 133) = ( 0.0000000 0.0000000 0.2333740), wk = 0.0033113
k( 134) = ( 0.0000000 0.0000000 0.2471019), wk = 0.0033113
k( 135) = ( 0.0000000 0.0000000 0.2608297), wk = 0.0033113
k( 136) = ( 0.0000000 0.0000000 0.2745576), wk = 0.0033113
k( 137) = ( 0.0000000 0.0000000 0.2882855), wk = 0.0033113
k( 138) = ( 0.0000000 0.0000000 0.3020134), wk = 0.0033113
k( 139) = ( 0.0000000 0.0000000 0.3157413), wk = 0.0033113
k( 140) = ( 0.0000000 0.0000000 0.3157413), wk = 0.0033113
k( 141) = ( 0.0121951 0.0070409 0.3157413), wk = 0.0033113
k( 142) = ( 0.0243902 0.0140817 0.3157413), wk = 0.0033113
k( 143) = ( 0.0365854 0.0211226 0.3157413), wk = 0.0033113
k( 144) = ( 0.0487805 0.0281634 0.3157413), wk = 0.0033113
k( 145) = ( 0.0609756 0.0352043 0.3157413), wk = 0.0033113
k( 146) = ( 0.0731707 0.0422451 0.3157413), wk = 0.0033113
k( 147) = ( 0.0853658 0.0492860 0.3157413), wk = 0.0033113
k( 148) = ( 0.0975610 0.0563269 0.3157413), wk = 0.0033113
k( 149) = ( 0.1097561 0.0633677 0.3157413), wk = 0.0033113
k( 150) = ( 0.1219512 0.0704086 0.3157413), wk = 0.0033113
k( 151) = ( 0.1341463 0.0774494 0.3157413), wk = 0.0033113
k( 152) = ( 0.1463415 0.0844903 0.3157413), wk = 0.0033113
k( 153) = ( 0.1585366 0.0915311 0.3157413), wk = 0.0033113
k( 154) = ( 0.1707317 0.0985720 0.3157413), wk = 0.0033113
k( 155) = ( 0.1829268 0.1056129 0.3157413), wk = 0.0033113
k( 156) = ( 0.1951219 0.1126537 0.3157413), wk = 0.0033113
k( 157) = ( 0.2073171 0.1196946 0.3157413), wk = 0.0033113
k( 158) = ( 0.2195122 0.1267354 0.3157413), wk = 0.0033113
k( 159) = ( 0.2317073 0.1337763 0.3157413), wk = 0.0033113
k( 160) = ( 0.2439024 0.1408171 0.3157413), wk = 0.0033113
k( 161) = ( 0.2560976 0.1478580 0.3157413), wk = 0.0033113
k( 162) = ( 0.2682927 0.1548989 0.3157413), wk = 0.0033113
k( 163) = ( 0.2804878 0.1619397 0.3157413), wk = 0.0033113
k( 164) = ( 0.2926829 0.1689806 0.3157413), wk = 0.0033113
k( 165) = ( 0.3048781 0.1760214 0.3157413), wk = 0.0033113
k( 166) = ( 0.3170732 0.1830623 0.3157413), wk = 0.0033113
k( 167) = ( 0.3292683 0.1901031 0.3157413), wk = 0.0033113
k( 168) = ( 0.3414634 0.1971440 0.3157413), wk = 0.0033113
k( 169) = ( 0.3536585 0.2041849 0.3157413), wk = 0.0033113
k( 170) = ( 0.3658537 0.2112257 0.3157413), wk = 0.0033113
k( 171) = ( 0.3780488 0.2182666 0.3157413), wk = 0.0033113
k( 172) = ( 0.3902439 0.2253074 0.3157413), wk = 0.0033113
k( 173) = ( 0.4024390 0.2323483 0.3157413), wk = 0.0033113
k( 174) = ( 0.4146341 0.2393891 0.3157413), wk = 0.0033113
k( 175) = ( 0.4268293 0.2464300 0.3157413), wk = 0.0033113
k( 176) = ( 0.4390244 0.2534708 0.3157413), wk = 0.0033113
k( 177) = ( 0.4512195 0.2605117 0.3157413), wk = 0.0033113
k( 178) = ( 0.4634146 0.2675526 0.3157413), wk = 0.0033113
k( 179) = ( 0.4756098 0.2745934 0.3157413), wk = 0.0033113
k( 180) = ( 0.4878049 0.2816343 0.3157413), wk = 0.0033113
k( 181) = ( 0.5000000 0.2886751 0.3157413), wk = 0.0033113
k( 182) = ( 0.5000000 0.2886751 0.3157413), wk = 0.0033113
k( 183) = ( 0.4930556 0.3007033 0.3157413), wk = 0.0033113
k( 184) = ( 0.4861111 0.3127314 0.3157413), wk = 0.0033113
k( 185) = ( 0.4791667 0.3247595 0.3157413), wk = 0.0033113
k( 186) = ( 0.4722222 0.3367877 0.3157413), wk = 0.0033113
k( 187) = ( 0.4652778 0.3488158 0.3157413), wk = 0.0033113
k( 188) = ( 0.4583333 0.3608439 0.3157413), wk = 0.0033113
k( 189) = ( 0.4513889 0.3728720 0.3157413), wk = 0.0033113
k( 190) = ( 0.4444444 0.3849002 0.3157413), wk = 0.0033113
k( 191) = ( 0.4375000 0.3969283 0.3157413), wk = 0.0033113
k( 192) = ( 0.4305556 0.4089564 0.3157413), wk = 0.0033113
k( 193) = ( 0.4236111 0.4209846 0.3157413), wk = 0.0033113
k( 194) = ( 0.4166667 0.4330127 0.3157413), wk = 0.0033113
k( 195) = ( 0.4097222 0.4450408 0.3157413), wk = 0.0033113
k( 196) = ( 0.4027778 0.4570690 0.3157413), wk = 0.0033113
k( 197) = ( 0.3958333 0.4690971 0.3157413), wk = 0.0033113
k( 198) = ( 0.3888889 0.4811252 0.3157413), wk = 0.0033113
k( 199) = ( 0.3819444 0.4931534 0.3157413), wk = 0.0033113
k( 200) = ( 0.3750000 0.5051815 0.3157413), wk = 0.0033113
k( 201) = ( 0.3680556 0.5172096 0.3157413), wk = 0.0033113
k( 202) = ( 0.3611111 0.5292377 0.3157413), wk = 0.0033113
k( 203) = ( 0.3541667 0.5412659 0.3157413), wk = 0.0033113
k( 204) = ( 0.3472222 0.5532940 0.3157413), wk = 0.0033113
k( 205) = ( 0.3402778 0.5653221 0.3157413), wk = 0.0033113
k( 206) = ( 0.3333333 0.5773503 0.3157413), wk = 0.0033113
k( 207) = ( 0.3333333 0.5773503 0.3157413), wk = 0.0033113
k( 208) = ( 0.3262411 0.5650662 0.3157413), wk = 0.0033113
k( 209) = ( 0.3191489 0.5527822 0.3157413), wk = 0.0033113
k( 210) = ( 0.3120567 0.5404981 0.3157413), wk = 0.0033113
k( 211) = ( 0.3049645 0.5282141 0.3157413), wk = 0.0033113
k( 212) = ( 0.2978723 0.5159300 0.3157413), wk = 0.0033113
k( 213) = ( 0.2907801 0.5036460 0.3157413), wk = 0.0033113
k( 214) = ( 0.2836879 0.4913619 0.3157413), wk = 0.0033113
k( 215) = ( 0.2765957 0.4790779 0.3157413), wk = 0.0033113
k( 216) = ( 0.2695035 0.4667938 0.3157413), wk = 0.0033113
k( 217) = ( 0.2624113 0.4545098 0.3157413), wk = 0.0033113
k( 218) = ( 0.2553191 0.4422257 0.3157413), wk = 0.0033113
k( 219) = ( 0.2482270 0.4299417 0.3157413), wk = 0.0033113
k( 220) = ( 0.2411348 0.4176576 0.3157413), wk = 0.0033113
k( 221) = ( 0.2340425 0.4053736 0.3157413), wk = 0.0033113
k( 222) = ( 0.2269503 0.3930895 0.3157413), wk = 0.0033113
k( 223) = ( 0.2198582 0.3808055 0.3157413), wk = 0.0033113
k( 224) = ( 0.2127660 0.3685215 0.3157413), wk = 0.0033113
k( 225) = ( 0.2056738 0.3562374 0.3157413), wk = 0.0033113
k( 226) = ( 0.1985816 0.3439534 0.3157413), wk = 0.0033113
k( 227) = ( 0.1914894 0.3316693 0.3157413), wk = 0.0033113
k( 228) = ( 0.1843972 0.3193852 0.3157413), wk = 0.0033113
k( 229) = ( 0.1773050 0.3071012 0.3157413), wk = 0.0033113
k( 230) = ( 0.1702128 0.2948172 0.3157413), wk = 0.0033113
k( 231) = ( 0.1631206 0.2825331 0.3157413), wk = 0.0033113
k( 232) = ( 0.1560284 0.2702491 0.3157413), wk = 0.0033113
k( 233) = ( 0.1489362 0.2579650 0.3157413), wk = 0.0033113
k( 234) = ( 0.1418440 0.2456810 0.3157413), wk = 0.0033113
k( 235) = ( 0.1347518 0.2333969 0.3157413), wk = 0.0033113
k( 236) = ( 0.1276596 0.2211129 0.3157413), wk = 0.0033113
k( 237) = ( 0.1205674 0.2088288 0.3157413), wk = 0.0033113
k( 238) = ( 0.1134752 0.1965448 0.3157413), wk = 0.0033113
k( 239) = ( 0.1063830 0.1842607 0.3157413), wk = 0.0033113
k( 240) = ( 0.0992908 0.1719767 0.3157413), wk = 0.0033113
k( 241) = ( 0.0921986 0.1596926 0.3157413), wk = 0.0033113
k( 242) = ( 0.0851064 0.1474086 0.3157413), wk = 0.0033113
k( 243) = ( 0.0780142 0.1351245 0.3157413), wk = 0.0033113
k( 244) = ( 0.0709220 0.1228405 0.3157413), wk = 0.0033113
k( 245) = ( 0.0638298 0.1105564 0.3157413), wk = 0.0033113
k( 246) = ( 0.0567376 0.0982724 0.3157413), wk = 0.0033113
k( 247) = ( 0.0496454 0.0859883 0.3157413), wk = 0.0033113
k( 248) = ( 0.0425532 0.0737043 0.3157413), wk = 0.0033113
k( 249) = ( 0.0354610 0.0614202 0.3157413), wk = 0.0033113
k( 250) = ( 0.0283688 0.0491362 0.3157413), wk = 0.0033113
k( 251) = ( 0.0212766 0.0368522 0.3157413), wk = 0.0033113
k( 252) = ( 0.0141844 0.0245681 0.3157413), wk = 0.0033113
k( 253) = ( 0.0070922 0.0122841 0.3157413), wk = 0.0033113
k( 254) = ( 0.0000000 0.0000000 0.3157413), wk = 0.0033113
k( 255) = ( 0.5000000 0.2886751 0.3157413), wk = 0.0033113
k( 256) = ( 0.5000000 0.2886751 0.3020134), wk = 0.0033113
k( 257) = ( 0.5000000 0.2886751 0.2882855), wk = 0.0033113
k( 258) = ( 0.5000000 0.2886751 0.2745576), wk = 0.0033113
k( 259) = ( 0.5000000 0.2886751 0.2608297), wk = 0.0033113
k( 260) = ( 0.5000000 0.2886751 0.2471019), wk = 0.0033113
k( 261) = ( 0.5000000 0.2886751 0.2333740), wk = 0.0033113
k( 262) = ( 0.5000000 0.2886751 0.2196461), wk = 0.0033113
k( 263) = ( 0.5000000 0.2886751 0.2059182), wk = 0.0033113
k( 264) = ( 0.5000000 0.2886751 0.1921903), wk = 0.0033113
k( 265) = ( 0.5000000 0.2886751 0.1784625), wk = 0.0033113
k( 266) = ( 0.5000000 0.2886751 0.1647346), wk = 0.0033113
k( 267) = ( 0.5000000 0.2886751 0.1510067), wk = 0.0033113
k( 268) = ( 0.5000000 0.2886751 0.1372788), wk = 0.0033113
k( 269) = ( 0.5000000 0.2886751 0.1235509), wk = 0.0033113
k( 270) = ( 0.5000000 0.2886751 0.1098230), wk = 0.0033113
k( 271) = ( 0.5000000 0.2886751 0.0960952), wk = 0.0033113
k( 272) = ( 0.5000000 0.2886751 0.0823673), wk = 0.0033113
k( 273) = ( 0.5000000 0.2886751 0.0686394), wk = 0.0033113
k( 274) = ( 0.5000000 0.2886751 0.0549115), wk = 0.0033113
k( 275) = ( 0.5000000 0.2886751 0.0411836), wk = 0.0033113
k( 276) = ( 0.5000000 0.2886751 0.0274558), wk = 0.0033113
k( 277) = ( 0.5000000 0.2886751 0.0137279), wk = 0.0033113
k( 278) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113
k( 279) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113
k( 280) = ( 0.3333333 0.5773503 0.0137279), wk = 0.0033113
k( 281) = ( 0.3333333 0.5773503 0.0274558), wk = 0.0033113
k( 282) = ( 0.3333333 0.5773503 0.0411836), wk = 0.0033113
k( 283) = ( 0.3333333 0.5773503 0.0549115), wk = 0.0033113
k( 284) = ( 0.3333333 0.5773503 0.0686394), wk = 0.0033113
k( 285) = ( 0.3333333 0.5773503 0.0823673), wk = 0.0033113
k( 286) = ( 0.3333333 0.5773503 0.0960952), wk = 0.0033113
k( 287) = ( 0.3333333 0.5773503 0.1098230), wk = 0.0033113
k( 288) = ( 0.3333333 0.5773503 0.1235509), wk = 0.0033113
k( 289) = ( 0.3333333 0.5773503 0.1372788), wk = 0.0033113
k( 290) = ( 0.3333333 0.5773503 0.1510067), wk = 0.0033113
k( 291) = ( 0.3333333 0.5773503 0.1647346), wk = 0.0033113
k( 292) = ( 0.3333333 0.5773503 0.1784625), wk = 0.0033113
k( 293) = ( 0.3333333 0.5773503 0.1921903), wk = 0.0033113
k( 294) = ( 0.3333333 0.5773503 0.2059182), wk = 0.0033113
k( 295) = ( 0.3333333 0.5773503 0.2196461), wk = 0.0033113
k( 296) = ( 0.3333333 0.5773503 0.2333740), wk = 0.0033113
k( 297) = ( 0.3333333 0.5773503 0.2471019), wk = 0.0033113
k( 298) = ( 0.3333333 0.5773503 0.2608297), wk = 0.0033113
k( 299) = ( 0.3333333 0.5773503 0.2745576), wk = 0.0033113
k( 300) = ( 0.3333333 0.5773503 0.2882855), wk = 0.0033113
k( 301) = ( 0.3333333 0.5773503 0.3020134), wk = 0.0033113
k( 302) = ( 0.3333333 0.5773503 0.3157413), wk = 0.0033113
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 2) = ( 0.0121951 0.0000000 0.0000000), wk = 0.0033113
k( 3) = ( 0.0243902 0.0000000 0.0000000), wk = 0.0033113
k( 4) = ( 0.0365854 0.0000000 0.0000000), wk = 0.0033113
k( 5) = ( 0.0487805 0.0000000 0.0000000), wk = 0.0033113
k( 6) = ( 0.0609756 0.0000000 0.0000000), wk = 0.0033113
k( 7) = ( 0.0731707 0.0000000 0.0000000), wk = 0.0033113
k( 8) = ( 0.0853658 0.0000000 0.0000000), wk = 0.0033113
k( 9) = ( 0.0975610 0.0000000 0.0000000), wk = 0.0033113
k( 10) = ( 0.1097561 0.0000000 0.0000000), wk = 0.0033113
k( 11) = ( 0.1219512 0.0000000 0.0000000), wk = 0.0033113
k( 12) = ( 0.1341463 0.0000000 0.0000000), wk = 0.0033113
k( 13) = ( 0.1463415 0.0000000 0.0000000), wk = 0.0033113
k( 14) = ( 0.1585366 0.0000000 -0.0000000), wk = 0.0033113
k( 15) = ( 0.1707317 0.0000000 0.0000000), wk = 0.0033113
k( 16) = ( 0.1829268 0.0000000 -0.0000000), wk = 0.0033113
k( 17) = ( 0.1951219 0.0000000 0.0000000), wk = 0.0033113
k( 18) = ( 0.2073171 0.0000000 0.0000000), wk = 0.0033113
k( 19) = ( 0.2195122 0.0000000 0.0000000), wk = 0.0033113
k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0033113
k( 21) = ( 0.2439024 0.0000000 0.0000000), wk = 0.0033113
k( 22) = ( 0.2560976 -0.0000000 0.0000000), wk = 0.0033113
k( 23) = ( 0.2682927 0.0000000 0.0000000), wk = 0.0033113
k( 24) = ( 0.2804878 0.0000000 0.0000000), wk = 0.0033113
k( 25) = ( 0.2926829 0.0000000 0.0000000), wk = 0.0033113
k( 26) = ( 0.3048781 0.0000000 0.0000000), wk = 0.0033113
k( 27) = ( 0.3170732 0.0000000 0.0000000), wk = 0.0033113
k( 28) = ( 0.3292683 0.0000000 0.0000000), wk = 0.0033113
k( 29) = ( 0.3414634 0.0000000 0.0000000), wk = 0.0033113
k( 30) = ( 0.3536585 0.0000000 0.0000000), wk = 0.0033113
k( 31) = ( 0.3658537 0.0000000 -0.0000000), wk = 0.0033113
k( 32) = ( 0.3780488 0.0000000 0.0000000), wk = 0.0033113
k( 33) = ( 0.3902439 0.0000000 0.0000000), wk = 0.0033113
k( 34) = ( 0.4024390 0.0000000 0.0000000), wk = 0.0033113
k( 35) = ( 0.4146341 0.0000000 0.0000000), wk = 0.0033113
k( 36) = ( 0.4268293 0.0000000 0.0000000), wk = 0.0033113
k( 37) = ( 0.4390244 0.0000000 0.0000000), wk = 0.0033113
k( 38) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0033113
k( 39) = ( 0.4634146 0.0000000 0.0000000), wk = 0.0033113
k( 40) = ( 0.4756098 0.0000000 0.0000000), wk = 0.0033113
k( 41) = ( 0.4878049 0.0000000 0.0000000), wk = 0.0033113
k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113
k( 43) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113
k( 44) = ( 0.4930556 0.0138889 0.0000000), wk = 0.0033113
k( 45) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0033113
k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033113
k( 47) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0033113
k( 48) = ( 0.4652778 0.0694444 0.0000000), wk = 0.0033113
k( 49) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0033113
k( 50) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0033113
k( 51) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0033113
k( 52) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0033113
k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0033113
k( 54) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0033113
k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033113
k( 56) = ( 0.4097222 0.1805556 0.0000000), wk = 0.0033113
k( 57) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0033113
k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033113
k( 59) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0033113
k( 60) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0033113
k( 61) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0033113
k( 62) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0033113
k( 63) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0033113
k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0033113
k( 65) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0033113
k( 66) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0033113
k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113
k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113
k( 69) = ( 0.3262411 0.3262411 0.0000000), wk = 0.0033113
k( 70) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0033113
k( 71) = ( 0.3120567 0.3120567 -0.0000000), wk = 0.0033113
k( 72) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0033113
k( 73) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0033113
k( 74) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0033113
k( 75) = ( 0.2836879 0.2836879 0.0000000), wk = 0.0033113
k( 76) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0033113
k( 77) = ( 0.2695035 0.2695035 0.0000000), wk = 0.0033113
k( 78) = ( 0.2624113 0.2624113 0.0000000), wk = 0.0033113
k( 79) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0033113
k( 80) = ( 0.2482270 0.2482269 -0.0000000), wk = 0.0033113
k( 81) = ( 0.2411348 0.2411347 0.0000000), wk = 0.0033113
k( 82) = ( 0.2340425 0.2340426 0.0000000), wk = 0.0033113
k( 83) = ( 0.2269503 0.2269504 0.0000000), wk = 0.0033113
k( 84) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0033113
k( 85) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0033113
k( 86) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0033113
k( 87) = ( 0.1985816 0.1985816 0.0000000), wk = 0.0033113
k( 88) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0033113
k( 89) = ( 0.1843972 0.1843972 0.0000000), wk = 0.0033113
k( 90) = ( 0.1773050 0.1773050 -0.0000000), wk = 0.0033113
k( 91) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0033113
k( 92) = ( 0.1631206 0.1631206 -0.0000000), wk = 0.0033113
k( 93) = ( 0.1560284 0.1560284 -0.0000000), wk = 0.0033113
k( 94) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0033113
k( 95) = ( 0.1418440 0.1418440 0.0000000), wk = 0.0033113
k( 96) = ( 0.1347518 0.1347518 0.0000000), wk = 0.0033113
k( 97) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0033113
k( 98) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0033113
k( 99) = ( 0.1134752 0.1134752 0.0000000), wk = 0.0033113
k( 100) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0033113
k( 101) = ( 0.0992908 0.0992908 0.0000000), wk = 0.0033113
k( 102) = ( 0.0921986 0.0921986 0.0000000), wk = 0.0033113
k( 103) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0033113
k( 104) = ( 0.0780142 0.0780142 0.0000000), wk = 0.0033113
k( 105) = ( 0.0709220 0.0709220 -0.0000000), wk = 0.0033113
k( 106) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0033113
k( 107) = ( 0.0567376 0.0567376 0.0000000), wk = 0.0033113
k( 108) = ( 0.0496454 0.0496454 0.0000000), wk = 0.0033113
k( 109) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0033113
k( 110) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0033113
k( 111) = ( 0.0283688 0.0283688 -0.0000000), wk = 0.0033113
k( 112) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033113
k( 113) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0033113
k( 114) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0033113
k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113
k( 117) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0033113
k( 118) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0033113
k( 119) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0033113
k( 120) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0033113
k( 121) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0033113
k( 122) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0033113
k( 123) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0033113
k( 124) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0033113
k( 125) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0033113
k( 126) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0033113
k( 127) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0033113
k( 128) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0033113
k( 129) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0033113
k( 130) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0033113
k( 131) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0033113
k( 132) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0033113
k( 133) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0033113
k( 134) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0033113
k( 135) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0033113
k( 136) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0033113
k( 137) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0033113
k( 138) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0033113
k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113
k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113
k( 141) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033113
k( 142) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033113
k( 143) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033113
k( 144) = ( 0.0487805 0.0000000 0.5000000), wk = 0.0033113
k( 145) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0033113
k( 146) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033113
k( 147) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0033113
k( 148) = ( 0.0975610 0.0000000 0.5000000), wk = 0.0033113
k( 149) = ( 0.1097561 0.0000000 0.5000000), wk = 0.0033113
k( 150) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0033113
k( 151) = ( 0.1341463 0.0000000 0.5000000), wk = 0.0033113
k( 152) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033113
k( 153) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0033113
k( 154) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0033113
k( 155) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0033113
k( 156) = ( 0.1951219 0.0000000 0.5000000), wk = 0.0033113
k( 157) = ( 0.2073171 0.0000000 0.5000000), wk = 0.0033113
k( 158) = ( 0.2195122 0.0000000 0.5000000), wk = 0.0033113
k( 159) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0033113
k( 160) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0033113
k( 161) = ( 0.2560976 -0.0000000 0.5000000), wk = 0.0033113
k( 162) = ( 0.2682927 0.0000000 0.5000000), wk = 0.0033113
k( 163) = ( 0.2804878 0.0000000 0.5000000), wk = 0.0033113
k( 164) = ( 0.2926829 0.0000000 0.5000000), wk = 0.0033113
k( 165) = ( 0.3048781 0.0000000 0.5000000), wk = 0.0033113
k( 166) = ( 0.3170732 0.0000000 0.5000000), wk = 0.0033113
k( 167) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0033113
k( 168) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0033113
k( 169) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0033113
k( 170) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0033113
k( 171) = ( 0.3780488 0.0000000 0.5000000), wk = 0.0033113
k( 172) = ( 0.3902439 0.0000000 0.5000000), wk = 0.0033113
k( 173) = ( 0.4024390 0.0000000 0.5000000), wk = 0.0033113
k( 174) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033113
k( 175) = ( 0.4268293 0.0000000 0.5000000), wk = 0.0033113
k( 176) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033113
k( 177) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0033113
k( 178) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0033113
k( 179) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0033113
k( 180) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0033113
k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113
k( 182) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113
k( 183) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033113
k( 184) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033113
k( 185) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033113
k( 186) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033113
k( 187) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033113
k( 188) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033113
k( 189) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033113
k( 190) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033113
k( 191) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033113
k( 192) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033113
k( 193) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033113
k( 194) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033113
k( 195) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033113
k( 196) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033113
k( 197) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033113
k( 198) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033113
k( 199) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033113
k( 200) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033113
k( 201) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033113
k( 202) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033113
k( 203) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033113
k( 204) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033113
k( 205) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033113
k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113
k( 207) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113
k( 208) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0033113
k( 209) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0033113
k( 210) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0033113
k( 211) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0033113
k( 212) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0033113
k( 213) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0033113
k( 214) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0033113
k( 215) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0033113
k( 216) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0033113
k( 217) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0033113
k( 218) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0033113
k( 219) = ( 0.2482270 0.2482269 0.5000000), wk = 0.0033113
k( 220) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0033113
k( 221) = ( 0.2340425 0.2340426 0.5000000), wk = 0.0033113
k( 222) = ( 0.2269503 0.2269504 0.5000000), wk = 0.0033113
k( 223) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0033113
k( 224) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0033113
k( 225) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0033113
k( 226) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0033113
k( 227) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0033113
k( 228) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0033113
k( 229) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0033113
k( 230) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0033113
k( 231) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0033113
k( 232) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0033113
k( 233) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0033113
k( 234) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0033113
k( 235) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0033113
k( 236) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0033113
k( 237) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0033113
k( 238) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0033113
k( 239) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0033113
k( 240) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0033113
k( 241) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0033113
k( 242) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0033113
k( 243) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0033113
k( 244) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0033113
k( 245) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0033113
k( 246) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0033113
k( 247) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0033113
k( 248) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0033113
k( 249) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0033113
k( 250) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0033113
k( 251) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0033113
k( 252) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0033113
k( 253) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0033113
k( 254) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113
k( 255) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113
k( 256) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0033113
k( 257) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0033113
k( 258) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0033113
k( 259) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0033113
k( 260) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0033113
k( 261) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0033113
k( 262) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0033113
k( 263) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0033113
k( 264) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0033113
k( 265) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0033113
k( 266) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0033113
k( 267) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0033113
k( 268) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0033113
k( 269) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0033113
k( 270) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0033113
k( 271) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0033113
k( 272) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0033113
k( 273) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0033113
k( 274) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0033113
k( 275) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0033113
k( 276) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0033113
k( 277) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0033113
k( 278) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113
k( 279) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113
k( 280) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0033113
k( 281) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0033113
k( 282) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0033113
k( 283) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0033113
k( 284) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0033113
k( 285) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0033113
k( 286) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0033113
k( 287) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0033113
k( 288) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0033113
k( 289) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0033113
k( 290) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0033113
k( 291) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0033113
k( 292) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0033113
k( 293) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0033113
k( 294) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0033113
k( 295) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0033113
k( 296) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0033113
k( 297) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0033113
k( 298) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0033113
k( 299) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0033113
k( 300) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0033113
k( 301) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0033113
k( 302) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113
Dense grid: 117783 G-vectors FFT dimensions: ( 60, 60, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.34 Mb ( 850, 26)
NL pseudopotentials 0.75 Mb ( 425, 116)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.02 Mb ( 3271)
G-vector shells 0.01 Mb ( 1592)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.35 Mb ( 850, 104)
Each subspace H/S matrix 0.01 Mb ( 26, 26)
Each <psi_i|beta_j> matrix 0.09 Mb ( 116, 2, 26)
The potential is recalculated from file :
./LiAlTe2.save/charge-density.dat
Starting wfc are 34 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 3.2 secs
Computing kpt #: 2
total cpu time spent up to now is 3.8 secs
Computing kpt #: 3
total cpu time spent up to now is 4.4 secs
Computing kpt #: 4
total cpu time spent up to now is 4.9 secs
Computing kpt #: 5
total cpu time spent up to now is 5.5 secs
Computing kpt #: 6
total cpu time spent up to now is 6.0 secs
Computing kpt #: 7
total cpu time spent up to now is 6.6 secs
Computing kpt #: 8
total cpu time spent up to now is 7.2 secs
Computing kpt #: 9
total cpu time spent up to now is 7.8 secs
Computing kpt #: 10
total cpu time spent up to now is 8.3 secs
Computing kpt #: 11
total cpu time spent up to now is 8.9 secs
Computing kpt #: 12
total cpu time spent up to now is 9.5 secs
Computing kpt #: 13
total cpu time spent up to now is 10.1 secs
Computing kpt #: 14
total cpu time spent up to now is 10.7 secs
Computing kpt #: 15
total cpu time spent up to now is 11.3 secs
Computing kpt #: 16
total cpu time spent up to now is 11.8 secs
Computing kpt #: 17
total cpu time spent up to now is 12.5 secs
Computing kpt #: 18
total cpu time spent up to now is 13.1 secs
Computing kpt #: 19
total cpu time spent up to now is 13.8 secs
Computing kpt #: 20
total cpu time spent up to now is 14.5 secs
Computing kpt #: 21
total cpu time spent up to now is 15.2 secs
Computing kpt #: 22
total cpu time spent up to now is 15.8 secs
Computing kpt #: 23
total cpu time spent up to now is 16.5 secs
Computing kpt #: 24
total cpu time spent up to now is 17.2 secs
Computing kpt #: 25
total cpu time spent up to now is 17.8 secs
Computing kpt #: 26
total cpu time spent up to now is 18.4 secs
Computing kpt #: 27
total cpu time spent up to now is 19.0 secs
Computing kpt #: 28
total cpu time spent up to now is 19.6 secs
Computing kpt #: 29
total cpu time spent up to now is 20.2 secs
Computing kpt #: 30
total cpu time spent up to now is 20.8 secs
Computing kpt #: 31
total cpu time spent up to now is 21.4 secs
Computing kpt #: 32
total cpu time spent up to now is 22.0 secs
Computing kpt #: 33
total cpu time spent up to now is 22.6 secs
Computing kpt #: 34
total cpu time spent up to now is 23.1 secs
Computing kpt #: 35
total cpu time spent up to now is 23.7 secs
Computing kpt #: 36
total cpu time spent up to now is 24.3 secs
Computing kpt #: 37
total cpu time spent up to now is 24.9 secs
Computing kpt #: 38
total cpu time spent up to now is 25.4 secs
Computing kpt #: 39
total cpu time spent up to now is 26.0 secs
Computing kpt #: 40
total cpu time spent up to now is 26.5 secs
Computing kpt #: 41
total cpu time spent up to now is 27.2 secs
Computing kpt #: 42
total cpu time spent up to now is 27.7 secs
Computing kpt #: 43
total cpu time spent up to now is 28.4 secs
Computing kpt #: 44
total cpu time spent up to now is 29.0 secs
Computing kpt #: 45
total cpu time spent up to now is 29.7 secs
Computing kpt #: 46
total cpu time spent up to now is 30.2 secs
Computing kpt #: 47
total cpu time spent up to now is 30.8 secs
Computing kpt #: 48
total cpu time spent up to now is 31.3 secs
Computing kpt #: 49
total cpu time spent up to now is 31.9 secs
Computing kpt #: 50
total cpu time spent up to now is 32.5 secs
Computing kpt #: 51
total cpu time spent up to now is 33.1 secs
Computing kpt #: 52
total cpu time spent up to now is 33.9 secs
Computing kpt #: 53
total cpu time spent up to now is 34.7 secs
Computing kpt #: 54
total cpu time spent up to now is 35.4 secs
Computing kpt #: 55
total cpu time spent up to now is 35.9 secs
Computing kpt #: 56
total cpu time spent up to now is 36.6 secs
Computing kpt #: 57
total cpu time spent up to now is 37.2 secs
Computing kpt #: 58
total cpu time spent up to now is 38.0 secs
Computing kpt #: 59
total cpu time spent up to now is 38.7 secs
Computing kpt #: 60
total cpu time spent up to now is 39.3 secs
Computing kpt #: 61
total cpu time spent up to now is 40.0 secs
Computing kpt #: 62
total cpu time spent up to now is 40.8 secs
Computing kpt #: 63
total cpu time spent up to now is 41.5 secs
Computing kpt #: 64
total cpu time spent up to now is 42.3 secs
Computing kpt #: 65
total cpu time spent up to now is 43.0 secs
Computing kpt #: 66
total cpu time spent up to now is 43.7 secs
Computing kpt #: 67
total cpu time spent up to now is 44.3 secs
Computing kpt #: 68
total cpu time spent up to now is 44.9 secs
Computing kpt #: 69
total cpu time spent up to now is 45.6 secs
Computing kpt #: 70
total cpu time spent up to now is 46.1 secs
Computing kpt #: 71
total cpu time spent up to now is 46.7 secs
Computing kpt #: 72
total cpu time spent up to now is 47.3 secs
Computing kpt #: 73
total cpu time spent up to now is 47.9 secs
Computing kpt #: 74
total cpu time spent up to now is 48.4 secs
Computing kpt #: 75
total cpu time spent up to now is 49.0 secs
Computing kpt #: 76
total cpu time spent up to now is 49.6 secs
Computing kpt #: 77
total cpu time spent up to now is 50.2 secs
Computing kpt #: 78
total cpu time spent up to now is 50.8 secs
Computing kpt #: 79
total cpu time spent up to now is 51.3 secs
Computing kpt #: 80
total cpu time spent up to now is 51.9 secs
Computing kpt #: 81
total cpu time spent up to now is 52.5 secs
Computing kpt #: 82
total cpu time spent up to now is 53.1 secs
Computing kpt #: 83
total cpu time spent up to now is 53.7 secs
Computing kpt #: 84
total cpu time spent up to now is 54.3 secs
Computing kpt #: 85
total cpu time spent up to now is 54.8 secs
Computing kpt #: 86
total cpu time spent up to now is 55.4 secs
Computing kpt #: 87
total cpu time spent up to now is 55.9 secs
Computing kpt #: 88
total cpu time spent up to now is 56.5 secs
Computing kpt #: 89
total cpu time spent up to now is 57.1 secs
Computing kpt #: 90
total cpu time spent up to now is 57.7 secs
Computing kpt #: 91
total cpu time spent up to now is 58.2 secs
Computing kpt #: 92
total cpu time spent up to now is 58.8 secs
Computing kpt #: 93
total cpu time spent up to now is 59.3 secs
Computing kpt #: 94
total cpu time spent up to now is 59.9 secs
Computing kpt #: 95
total cpu time spent up to now is 60.5 secs
Computing kpt #: 96
total cpu time spent up to now is 61.1 secs
Computing kpt #: 97
total cpu time spent up to now is 61.7 secs
Computing kpt #: 98
total cpu time spent up to now is 62.3 secs
Computing kpt #: 99
total cpu time spent up to now is 62.9 secs
Computing kpt #: 100
total cpu time spent up to now is 63.4 secs
Computing kpt #: 101
total cpu time spent up to now is 64.0 secs
Computing kpt #: 102
total cpu time spent up to now is 64.5 secs
Computing kpt #: 103
total cpu time spent up to now is 65.1 secs
Computing kpt #: 104
total cpu time spent up to now is 65.7 secs
Computing kpt #: 105
total cpu time spent up to now is 66.2 secs
Computing kpt #: 106
total cpu time spent up to now is 66.9 secs
Computing kpt #: 107
total cpu time spent up to now is 67.5 secs
Computing kpt #: 108
total cpu time spent up to now is 68.0 secs
Computing kpt #: 109
total cpu time spent up to now is 68.6 secs
Computing kpt #: 110
total cpu time spent up to now is 69.2 secs
Computing kpt #: 111
total cpu time spent up to now is 69.7 secs
Computing kpt #: 112
total cpu time spent up to now is 70.3 secs
Computing kpt #: 113
total cpu time spent up to now is 70.9 secs
Computing kpt #: 114
total cpu time spent up to now is 71.4 secs
Computing kpt #: 115
total cpu time spent up to now is 72.0 secs
Computing kpt #: 116
total cpu time spent up to now is 72.6 secs
Computing kpt #: 117
total cpu time spent up to now is 73.1 secs
Computing kpt #: 118
total cpu time spent up to now is 73.7 secs
Computing kpt #: 119
total cpu time spent up to now is 74.3 secs
Computing kpt #: 120
total cpu time spent up to now is 74.9 secs
Computing kpt #: 121
total cpu time spent up to now is 75.4 secs
Computing kpt #: 122
total cpu time spent up to now is 76.0 secs
Computing kpt #: 123
total cpu time spent up to now is 76.6 secs
Computing kpt #: 124
total cpu time spent up to now is 77.2 secs
Computing kpt #: 125
total cpu time spent up to now is 77.8 secs
Computing kpt #: 126
total cpu time spent up to now is 78.4 secs
Computing kpt #: 127
total cpu time spent up to now is 78.9 secs
Computing kpt #: 128
total cpu time spent up to now is 79.5 secs
Computing kpt #: 129
total cpu time spent up to now is 80.1 secs
Computing kpt #: 130
total cpu time spent up to now is 80.7 secs
Computing kpt #: 131
total cpu time spent up to now is 81.3 secs
Computing kpt #: 132
total cpu time spent up to now is 81.9 secs
Computing kpt #: 133
total cpu time spent up to now is 82.5 secs
Computing kpt #: 134
total cpu time spent up to now is 83.2 secs
Computing kpt #: 135
total cpu time spent up to now is 83.8 secs
Computing kpt #: 136
total cpu time spent up to now is 84.3 secs
Computing kpt #: 137
total cpu time spent up to now is 84.9 secs
Computing kpt #: 138
total cpu time spent up to now is 85.5 secs
Computing kpt #: 139
total cpu time spent up to now is 86.1 secs
Computing kpt #: 140
total cpu time spent up to now is 86.7 secs
Computing kpt #: 141
total cpu time spent up to now is 87.3 secs
Computing kpt #: 142
total cpu time spent up to now is 87.9 secs
Computing kpt #: 143
total cpu time spent up to now is 88.5 secs
Computing kpt #: 144
total cpu time spent up to now is 89.1 secs
Computing kpt #: 145
total cpu time spent up to now is 89.7 secs
Computing kpt #: 146
total cpu time spent up to now is 90.3 secs
Computing kpt #: 147
total cpu time spent up to now is 90.9 secs
Computing kpt #: 148
total cpu time spent up to now is 91.5 secs
Computing kpt #: 149
total cpu time spent up to now is 92.1 secs
Computing kpt #: 150
total cpu time spent up to now is 92.7 secs
Computing kpt #: 151
total cpu time spent up to now is 93.3 secs
Computing kpt #: 152
total cpu time spent up to now is 93.9 secs
Computing kpt #: 153
total cpu time spent up to now is 94.5 secs
Computing kpt #: 154
total cpu time spent up to now is 95.1 secs
Computing kpt #: 155
total cpu time spent up to now is 95.7 secs
Computing kpt #: 156
total cpu time spent up to now is 96.2 secs
Computing kpt #: 157
total cpu time spent up to now is 96.9 secs
Computing kpt #: 158
total cpu time spent up to now is 97.5 secs
Computing kpt #: 159
total cpu time spent up to now is 98.1 secs
Computing kpt #: 160
total cpu time spent up to now is 98.6 secs
Computing kpt #: 161
total cpu time spent up to now is 99.1 secs
Computing kpt #: 162
total cpu time spent up to now is 99.7 secs
Computing kpt #: 163
total cpu time spent up to now is 100.3 secs
Computing kpt #: 164
total cpu time spent up to now is 100.9 secs
Computing kpt #: 165
total cpu time spent up to now is 101.5 secs
Computing kpt #: 166
total cpu time spent up to now is 102.0 secs
Computing kpt #: 167
total cpu time spent up to now is 102.7 secs
Computing kpt #: 168
total cpu time spent up to now is 103.3 secs
Computing kpt #: 169
total cpu time spent up to now is 104.0 secs
Computing kpt #: 170
total cpu time spent up to now is 104.6 secs
Computing kpt #: 171
total cpu time spent up to now is 105.4 secs
Computing kpt #: 172
total cpu time spent up to now is 106.0 secs
Computing kpt #: 173
total cpu time spent up to now is 106.7 secs
Computing kpt #: 174
total cpu time spent up to now is 107.5 secs
Computing kpt #: 175
total cpu time spent up to now is 108.3 secs
Computing kpt #: 176
total cpu time spent up to now is 109.0 secs
Computing kpt #: 177
total cpu time spent up to now is 109.7 secs
Computing kpt #: 178
total cpu time spent up to now is 110.4 secs
Computing kpt #: 179
total cpu time spent up to now is 111.1 secs
Computing kpt #: 180
total cpu time spent up to now is 111.8 secs
Computing kpt #: 181
total cpu time spent up to now is 112.5 secs
Computing kpt #: 182
total cpu time spent up to now is 113.2 secs
Computing kpt #: 183
total cpu time spent up to now is 113.9 secs
Computing kpt #: 184
total cpu time spent up to now is 114.6 secs
Computing kpt #: 185
total cpu time spent up to now is 115.3 secs
Computing kpt #: 186
total cpu time spent up to now is 115.9 secs
Computing kpt #: 187
total cpu time spent up to now is 116.4 secs
Computing kpt #: 188
total cpu time spent up to now is 117.1 secs
Computing kpt #: 189
total cpu time spent up to now is 117.7 secs
Computing kpt #: 190
total cpu time spent up to now is 118.3 secs
Computing kpt #: 191
total cpu time spent up to now is 118.8 secs
Computing kpt #: 192
total cpu time spent up to now is 119.4 secs
Computing kpt #: 193
total cpu time spent up to now is 119.9 secs
Computing kpt #: 194
total cpu time spent up to now is 120.5 secs
Computing kpt #: 195
total cpu time spent up to now is 121.2 secs
Computing kpt #: 196
total cpu time spent up to now is 121.7 secs
Computing kpt #: 197
total cpu time spent up to now is 122.3 secs
Computing kpt #: 198
total cpu time spent up to now is 122.9 secs
Computing kpt #: 199
total cpu time spent up to now is 123.5 secs
Computing kpt #: 200
total cpu time spent up to now is 124.1 secs
Computing kpt #: 201
total cpu time spent up to now is 124.7 secs
Computing kpt #: 202
total cpu time spent up to now is 125.2 secs
Computing kpt #: 203
total cpu time spent up to now is 125.8 secs
Computing kpt #: 204
total cpu time spent up to now is 126.3 secs
Computing kpt #: 205
total cpu time spent up to now is 126.9 secs
Computing kpt #: 206
total cpu time spent up to now is 127.4 secs
Computing kpt #: 207
total cpu time spent up to now is 128.0 secs
Computing kpt #: 208
total cpu time spent up to now is 128.5 secs
Computing kpt #: 209
total cpu time spent up to now is 129.1 secs
Computing kpt #: 210
total cpu time spent up to now is 129.6 secs
Computing kpt #: 211
total cpu time spent up to now is 130.2 secs
Computing kpt #: 212
total cpu time spent up to now is 130.8 secs
Computing kpt #: 213
total cpu time spent up to now is 131.4 secs
Computing kpt #: 214
total cpu time spent up to now is 131.9 secs
Computing kpt #: 215
total cpu time spent up to now is 132.5 secs
Computing kpt #: 216
total cpu time spent up to now is 133.1 secs
Computing kpt #: 217
total cpu time spent up to now is 133.7 secs
Computing kpt #: 218
total cpu time spent up to now is 134.2 secs
Computing kpt #: 219
total cpu time spent up to now is 134.8 secs
Computing kpt #: 220
total cpu time spent up to now is 135.3 secs
Computing kpt #: 221
total cpu time spent up to now is 135.9 secs
Computing kpt #: 222
total cpu time spent up to now is 136.5 secs
Computing kpt #: 223
total cpu time spent up to now is 137.1 secs
Computing kpt #: 224
total cpu time spent up to now is 137.7 secs
Computing kpt #: 225
total cpu time spent up to now is 138.3 secs
Computing kpt #: 226
total cpu time spent up to now is 138.9 secs
Computing kpt #: 227
total cpu time spent up to now is 139.5 secs
Computing kpt #: 228
total cpu time spent up to now is 140.1 secs
Computing kpt #: 229
total cpu time spent up to now is 140.7 secs
Computing kpt #: 230
total cpu time spent up to now is 141.3 secs
Computing kpt #: 231
total cpu time spent up to now is 141.9 secs
Computing kpt #: 232
total cpu time spent up to now is 142.5 secs
Computing kpt #: 233
total cpu time spent up to now is 143.1 secs
Computing kpt #: 234
total cpu time spent up to now is 143.6 secs
Computing kpt #: 235
total cpu time spent up to now is 144.2 secs
Computing kpt #: 236
total cpu time spent up to now is 144.7 secs
Computing kpt #: 237
total cpu time spent up to now is 145.3 secs
Computing kpt #: 238
total cpu time spent up to now is 145.9 secs
Computing kpt #: 239
total cpu time spent up to now is 146.4 secs
Computing kpt #: 240
total cpu time spent up to now is 147.0 secs
Computing kpt #: 241
total cpu time spent up to now is 147.5 secs
Computing kpt #: 242
total cpu time spent up to now is 148.1 secs
Computing kpt #: 243
total cpu time spent up to now is 148.6 secs
Computing kpt #: 244
total cpu time spent up to now is 149.2 secs
Computing kpt #: 245
total cpu time spent up to now is 149.7 secs
Computing kpt #: 246
total cpu time spent up to now is 150.3 secs
Computing kpt #: 247
total cpu time spent up to now is 150.9 secs
Computing kpt #: 248
total cpu time spent up to now is 151.5 secs
Computing kpt #: 249
total cpu time spent up to now is 152.1 secs
Computing kpt #: 250
total cpu time spent up to now is 152.8 secs
Computing kpt #: 251
total cpu time spent up to now is 153.4 secs
Computing kpt #: 252
total cpu time spent up to now is 154.0 secs
Computing kpt #: 253
total cpu time spent up to now is 154.6 secs
Computing kpt #: 254
total cpu time spent up to now is 155.2 secs
Computing kpt #: 255
total cpu time spent up to now is 156.2 secs
Computing kpt #: 256
total cpu time spent up to now is 156.9 secs
Computing kpt #: 257
total cpu time spent up to now is 157.6 secs
Computing kpt #: 258
total cpu time spent up to now is 158.3 secs
Computing kpt #: 259
total cpu time spent up to now is 158.9 secs
Computing kpt #: 260
total cpu time spent up to now is 159.5 secs
Computing kpt #: 261
total cpu time spent up to now is 160.1 secs
Computing kpt #: 262
total cpu time spent up to now is 160.7 secs
Computing kpt #: 263
total cpu time spent up to now is 161.3 secs
Computing kpt #: 264
total cpu time spent up to now is 161.9 secs
Computing kpt #: 265
total cpu time spent up to now is 162.5 secs
Computing kpt #: 266
total cpu time spent up to now is 163.1 secs
Computing kpt #: 267
total cpu time spent up to now is 163.7 secs
Computing kpt #: 268
total cpu time spent up to now is 164.3 secs
Computing kpt #: 269
total cpu time spent up to now is 164.9 secs
Computing kpt #: 270
total cpu time spent up to now is 165.5 secs
Computing kpt #: 271
total cpu time spent up to now is 166.2 secs
Computing kpt #: 272
total cpu time spent up to now is 166.8 secs
Computing kpt #: 273
total cpu time spent up to now is 167.3 secs
Computing kpt #: 274
total cpu time spent up to now is 167.9 secs
Computing kpt #: 275
total cpu time spent up to now is 168.5 secs
Computing kpt #: 276
total cpu time spent up to now is 169.0 secs
Computing kpt #: 277
total cpu time spent up to now is 169.5 secs
Computing kpt #: 278
total cpu time spent up to now is 170.1 secs
Computing kpt #: 279
total cpu time spent up to now is 170.7 secs
Computing kpt #: 280
total cpu time spent up to now is 171.3 secs
Computing kpt #: 281
total cpu time spent up to now is 172.0 secs
Computing kpt #: 282
total cpu time spent up to now is 172.6 secs
Computing kpt #: 283
total cpu time spent up to now is 173.2 secs
Computing kpt #: 284
total cpu time spent up to now is 173.8 secs
Computing kpt #: 285
total cpu time spent up to now is 174.4 secs
Computing kpt #: 286
total cpu time spent up to now is 174.9 secs
Computing kpt #: 287
total cpu time spent up to now is 175.5 secs
Computing kpt #: 288
total cpu time spent up to now is 176.2 secs
Computing kpt #: 289
total cpu time spent up to now is 176.7 secs
Computing kpt #: 290
total cpu time spent up to now is 177.3 secs
Computing kpt #: 291
total cpu time spent up to now is 177.9 secs
Computing kpt #: 292
total cpu time spent up to now is 178.5 secs
Computing kpt #: 293
total cpu time spent up to now is 179.1 secs
Computing kpt #: 294
total cpu time spent up to now is 179.7 secs
Computing kpt #: 295
total cpu time spent up to now is 180.3 secs
Computing kpt #: 296
total cpu time spent up to now is 180.9 secs
Computing kpt #: 297
total cpu time spent up to now is 181.5 secs
Computing kpt #: 298
total cpu time spent up to now is 182.0 secs
Computing kpt #: 299
total cpu time spent up to now is 182.6 secs
Computing kpt #: 300
total cpu time spent up to now is 183.1 secs
Computing kpt #: 301
total cpu time spent up to now is 183.7 secs
Computing kpt #: 302
total cpu time spent up to now is 184.3 secs
ethr = 5.56E-08, avg # of iterations = 18.1
total cpu time spent up to now is 184.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 14749 PWs) bands (ev):
-43.0028 -43.0028 -8.7358 -8.7358 -6.3041 -6.3041 -1.2496 -1.2496
0.6358 0.6358 1.1578 1.1578 2.6944 2.6944 2.7704 2.7704
3.6403 3.6403 4.0371 4.0371 5.9097 5.9097 6.0086 6.0086
7.0170 7.0170
k = 0.0122 0.0070-0.0000 ( 14739 PWs) bands (ev):
-43.0028 -43.0028 -8.7350 -8.7349 -6.3038 -6.3038 -1.2538 -1.2446
0.6149 0.6445 1.1492 1.1496 2.6815 2.7187 2.7750 2.7777
3.6317 3.6448 4.0345 4.0345 5.9079 5.9109 6.0079 6.0080
7.0177 7.0235
k = 0.0244 0.0141-0.0000 ( 14733 PWs) bands (ev):
-43.0028 -43.0028 -8.7327 -8.7325 -6.3028 -6.3027 -1.2573 -1.2386
0.5813 0.6413 1.1241 1.1274 2.6781 2.7367 2.7981 2.8069
3.6186 3.6454 4.0267 4.0272 5.9041 5.9106 6.0073 6.0080
7.0255 7.0372
k = 0.0366 0.0211-0.0000 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.7287 -8.7284 -6.3011 -6.3009 -1.2600 -1.2317
0.5346 0.6259 1.0854 1.0951 2.6760 2.7397 2.8369 2.8710
3.6007 3.6422 4.0141 4.0158 5.8954 5.9053 6.0107 6.0124
7.0400 7.0575
k = 0.0488 0.0282-0.0000 ( 14731 PWs) bands (ev):
-43.0028 -43.0028 -8.7231 -8.7227 -6.2986 -6.2984 -1.2624 -1.2239
0.4747 0.5976 1.0380 1.0572 2.6702 2.7367 2.8942 2.9532
3.5781 3.6356 3.9976 4.0014 5.8795 5.8924 6.0220 6.0244
7.0605 7.0838
k = 0.0610 0.0352-0.0000 ( 14729 PWs) bands (ev):
-43.0028 -43.0028 -8.7160 -8.7155 -6.2955 -6.2952 -1.2645 -1.2153
0.4026 0.5559 0.9871 1.0170 2.6598 2.7307 2.9651 3.0451
3.5511 3.6261 3.9783 3.9851 5.8571 5.8722 6.0425 6.0450
7.0860 7.1150
k = 0.0732 0.0422-0.0000 ( 14745 PWs) bands (ev):
-43.0028 -43.0028 -8.7073 -8.7067 -6.2918 -6.2914 -1.2667 -1.2061
0.3197 0.5008 0.9368 0.9766 2.6454 2.7222 3.0425 3.1398
3.5221 3.6154 3.9572 3.9680 5.8307 5.8473 6.0711 6.0735
7.1155 7.1503
k = 0.0854 0.0493-0.0000 ( 14731 PWs) bands (ev):
-43.0028 -43.0028 -8.6970 -8.6964 -6.2874 -6.2870 -1.2695 -1.1965
0.2282 0.4338 0.8896 0.9368 2.6275 2.7113 3.1181 3.2259
3.4984 3.6068 3.9356 3.9509 5.8030 5.8209 6.1068 6.1089
7.1480 7.1883
k = 0.0976 0.0563-0.0000 ( 14731 PWs) bands (ev):
-43.0028 -43.0028 -8.6853 -8.6845 -6.2824 -6.2819 -1.2732 -1.1868
0.1306 0.3576 0.8459 0.8979 2.6063 2.6980 3.1815 3.2789
3.5016 3.6067 3.9145 3.9346 5.7766 5.7958 6.1489 6.1507
7.1824 7.2282
k = 0.1098 0.0634-0.0000 ( 14733 PWs) bands (ev):
-43.0028 -43.0028 -8.6721 -8.6712 -6.2768 -6.2763 -1.2786 -1.1777
0.0294 0.2756 0.8052 0.8597 2.5821 2.6820 3.2207 3.2749
3.5525 3.6237 3.8948 3.9201 5.7541 5.7748 6.1967 6.1982
7.2179 7.2688
k = 0.1220 0.0704-0.0000 ( 14729 PWs) bands (ev):
-43.0028 -43.0028 -8.6575 -8.6565 -6.2708 -6.2702 -1.2863 -1.1697
-0.0730 0.1911 0.7665 0.8220 2.5548 2.6634 3.2288 3.2338
3.6279 3.6613 3.8773 3.9087 5.7381 5.7606 6.2498 6.2511
7.2534 7.3091
k = 0.1341 0.0774-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6414 -8.6404 -6.2642 -6.2636 -1.2972 -1.1641
-0.1742 0.1072 0.7292 0.7846 2.5245 2.6420 3.1769 3.2097
3.7008 3.7115 3.8645 3.9042 5.7309 5.7559 6.3077 6.3087
7.2881 7.3483
k = 0.1463 0.0845-0.0000 ( 14723 PWs) bands (ev):
-43.0028 -43.0028 -8.6241 -8.6230 -6.2572 -6.2565 -1.3124 -1.1623
-0.2714 0.0266 0.6926 0.7474 2.4913 2.6176 3.1123 3.1719
3.7533 3.7557 3.8642 3.9144 5.7350 5.7633 6.3697 6.3706
7.3213 7.3855
k = 0.1585 0.0915-0.0000 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.6055 -8.6043 -6.2498 -6.2491 -1.3329 -1.1667
-0.3615 -0.0482 0.6564 0.7104 2.4552 2.5901 3.0435 3.1225
3.7723 3.7752 3.8893 3.9449 5.7523 5.7850 6.4354 6.4361
7.3521 7.4199
k = 0.1707 0.0986-0.0000 ( 14738 PWs) bands (ev):
-43.0028 -43.0028 -8.5857 -8.5845 -6.2420 -6.2413 -1.3596 -1.1799
-0.4410 -0.1154 0.6205 0.6736 2.4163 2.5593 2.9721 3.0657
3.7664 3.7749 3.9296 3.9845 5.7843 5.8223 6.5038 6.5045
7.3798 7.4506
k = 0.1829 0.1056-0.0000 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.5647 -8.5634 -6.2340 -6.2332 -1.3935 -1.2051
-0.5062 -0.1733 0.5849 0.6371 2.3746 2.5250 2.8996 3.0041
3.7524 3.7647 3.9674 4.0197 5.8315 5.8758 6.5743 6.5750
7.4034 7.4766
k = 0.1951 0.1127-0.0000 ( 14724 PWs) bands (ev):
-43.0028 -43.0028 -8.5427 -8.5414 -6.2258 -6.2250 -1.4350 -1.2447
-0.5543 -0.2209 0.5495 0.6009 2.3305 2.4871 2.8270 2.9394
3.7354 3.7499 3.9964 4.0450 5.8934 5.9446 6.6458 6.6466
7.4219 7.4967
k = 0.2073 0.1197-0.0000 ( 14720 PWs) bands (ev):
-43.0028 -43.0028 -8.5197 -8.5184 -6.2174 -6.2166 -1.4842 -1.2990
-0.5843 -0.2575 0.5145 0.5653 2.2840 2.4454 2.7550 2.8726
3.7171 3.7329 4.0151 4.0593 5.9683 6.0269 6.7172 6.7182
7.4344 7.5097
k = 0.2195 0.1267-0.0000 ( 14726 PWs) bands (ev):
-43.0028 -43.0028 -8.4959 -8.4945 -6.2089 -6.2080 -1.5405 -1.3662
-0.5979 -0.2835 0.4800 0.5303 2.2354 2.3998 2.6844 2.8045
3.6980 3.7146 4.0240 4.0634 6.0539 6.1198 6.7874 6.7886
7.4406 7.5151
k = 0.2317 0.1338-0.0000 ( 14728 PWs) bands (ev):
-43.0028 -43.0027 -8.4713 -8.4698 -6.2004 -6.1995 -1.6030 -1.4431
-0.5980 -0.2993 0.4462 0.4961 2.1851 2.3504 2.6155 2.7356
3.6784 3.6954 4.0242 4.0588 6.1469 6.2196 6.8549 6.8566
7.4412 7.5136
k = 0.2439 0.1408-0.0000 ( 14716 PWs) bands (ev):
-43.0027 -43.0027 -8.4460 -8.4446 -6.1919 -6.1910 -1.6705 -1.5264
-0.5877 -0.3060 0.4130 0.4629 2.1334 2.2975 2.5488 2.6663
3.6586 3.6757 4.0174 4.0473 6.2434 6.3221 6.9186 6.9208
7.4390 7.5078
k = 0.2561 0.1479-0.0000 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.4202 -8.4187 -6.1836 -6.1827 -1.7417 -1.6132
-0.5696 -0.3047 0.3808 0.4307 2.0806 2.2415 2.4841 2.5969
3.6388 3.6558 4.0050 4.0304 6.3393 6.4223 6.9770 6.9800
7.4380 7.5019
k = 0.2683 0.1549-0.0000 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.3940 -8.3925 -6.1754 -6.1745 -1.8152 -1.7014
-0.5457 -0.2965 0.3497 0.3999 2.0272 2.1833 2.4213 2.5277
3.6190 3.6357 3.9884 4.0097 6.4296 6.5145 7.0292 7.0329
7.4436 7.5007
k = 0.2805 0.1619-0.0000 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.3675 -8.3660 -6.1674 -6.1665 -1.8899 -1.7895
-0.5174 -0.2825 0.3198 0.3704 1.9736 2.1236 2.3600 2.4587
3.5994 3.6158 3.9687 3.9864 6.5098 6.5928 7.0744 7.0786
7.4607 7.5087
k = 0.2927 0.1690-0.0000 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.3409 -8.3394 -6.1598 -6.1588 -1.9648 -1.8763
-0.4859 -0.2639 0.2914 0.3426 1.9202 2.0632 2.2999 2.3902
3.5802 3.5961 3.9471 3.9614 6.5756 6.6526 7.1127 7.1168
7.4919 7.5286
k = 0.3049 0.1760-0.0000 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.3143 -8.3129 -6.1524 -6.1515 -2.0388 -1.9609
-0.4520 -0.2414 0.2647 0.3166 1.8673 2.0030 2.2407 2.3224
3.5615 3.5768 3.9242 3.9356 6.6246 6.6920 7.1444 7.1476
7.5361 7.5606
k = 0.3171 0.1831-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.2880 -8.2865 -6.1455 -6.1446 -2.1112 -2.0427
-0.4164 -0.2162 0.2399 0.2926 1.8154 1.9436 2.1823 2.2555
3.5434 3.5580 3.9007 3.9095 6.6568 6.7128 7.1699 7.1718
7.5883 7.6015
k = 0.3293 0.1901-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.2620 -8.2606 -6.1391 -6.1382 -2.1813 -2.1210
-0.3798 -0.1890 0.2173 0.2708 1.7647 1.8854 2.1247 2.1897
3.5260 3.5399 3.8772 3.8838 6.6744 6.7193 7.1896 7.1901
7.6420 7.6466
k = 0.3415 0.1971-0.0000 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.2366 -8.2352 -6.1331 -6.1322 -2.2486 -2.1956
-0.3428 -0.1609 0.1976 0.2516 1.7156 1.8291 2.0679 2.1254
3.5094 3.5226 3.8540 3.8587 6.6807 6.7158 7.2036 7.2040
7.6911 7.6915
k = 0.3537 0.2042-0.0000 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.2119 -8.2106 -6.1276 -6.1268 -2.3124 -2.2660
-0.3061 -0.1331 0.1812 0.2353 1.6685 1.7748 2.0123 2.0628
3.4938 3.5061 3.8315 3.8347 6.6790 6.7061 7.2129 7.2140
7.7315 7.7341
k = 0.3659 0.2112-0.0000 ( 14696 PWs) bands (ev):
-43.0027 -43.0027 -8.1883 -8.1870 -6.1226 -6.1218 -2.3725 -2.3319
-0.2704 -0.1069 0.1690 0.2222 1.6234 1.7229 1.9582 2.0024
3.4791 3.4907 3.8100 3.8119 6.6722 6.6929 7.2189 7.2203
7.7662 7.7693
k = 0.3780 0.2183-0.0000 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.1657 -8.1646 -6.1182 -6.1174 -2.4283 -2.3930
-0.2364 -0.0841 0.1623 0.2126 1.5808 1.6735 1.9061 1.9446
3.4656 3.4762 3.7897 3.7906 6.6624 6.6780 7.2221 7.2238
7.7952 7.7978
k = 0.3902 0.2253-0.0000 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.1446 -8.1435 -6.1142 -6.1136 -2.4797 -2.4490
-0.2050 -0.0662 0.1620 0.2071 1.5409 1.6268 1.8564 1.8898
3.4532 3.4629 3.7708 3.7709 6.6510 6.6628 7.2234 7.2251
7.8189 7.8208
k = 0.4024 0.2323-0.0000 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.1249 -8.1240 -6.1108 -6.1102 -2.5262 -2.4999
-0.1770 -0.0544 0.1687 0.2058 1.5039 1.5829 1.8099 1.8387
3.4420 3.4507 3.7530 3.7534 6.6392 6.6481 7.2232 7.2248
7.8380 7.8392
k = 0.4146 0.2394-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.1071 -8.1062 -6.1079 -6.1074 -2.5676 -2.5453
-0.1528 -0.0486 0.1815 0.2089 1.4702 1.5418 1.7671 1.7918
3.4321 3.4398 3.7370 3.7378 6.6278 6.6343 7.2220 7.2235
7.8532 7.8539
k = 0.4268 0.2464-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.0912 -8.0904 -6.1055 -6.1050 -2.6038 -2.5852
-0.1328 -0.0475 0.1983 0.2159 1.4401 1.5038 1.7288 1.7497
3.4235 3.4301 3.7230 3.7240 6.6172 6.6220 7.2202 7.2216
7.8652 7.8656
k = 0.4390 0.2535-0.0000 ( 14672 PWs) bands (ev):
-43.0027 -43.0027 -8.0774 -8.0767 -6.1035 -6.1031 -2.6345 -2.6193
-0.1169 -0.0495 0.2167 0.2259 1.4141 1.4692 1.6957 1.7129
3.4162 3.4218 3.7111 3.7122 6.6078 6.6112 7.2183 7.2194
7.8746 7.8747
k = 0.4512 0.2605-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -8.0658 -8.0653 -6.1019 -6.1016 -2.6596 -2.6477
-0.1044 -0.0534 0.2345 0.2377 1.3928 1.4384 1.6682 1.6818
3.4104 3.4149 3.7013 3.7023 6.5998 6.6023 7.2163 7.2172
7.8817 7.8817
k = 0.4634 0.2676-0.0000 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.0567 -8.0563 -6.1007 -6.1005 -2.6790 -2.6701
-0.0946 -0.0583 0.2495 0.2499 1.3767 1.4119 1.6468 1.6570
3.4059 3.4093 3.6937 3.6945 6.5936 6.5952 7.2147 7.2153
7.8868 7.8868
k = 0.4756 0.2746-0.0000 ( 14680 PWs) bands (ev):
-43.0027 -43.0027 -8.0500 -8.0498 -6.0999 -6.0997 -2.6924 -2.6866
-0.0868 -0.0635 0.2598 0.2614 1.3665 1.3905 1.6318 1.6385
3.4029 3.4051 3.6883 3.6889 6.5891 6.5901 7.2134 7.2138
7.8903 7.8904
k = 0.4878 0.2816-0.0000 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.0460 -8.0459 -6.0994 -6.0993 -2.7000 -2.6971
-0.0803 -0.0689 0.2671 0.2683 1.3626 1.3748 1.6234 1.6267
3.4013 3.4024 3.6851 3.6854 6.5864 6.5869 7.2126 7.2128
7.8924 7.8924
k = 0.5000 0.2887-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.0446 -8.0446 -6.0992 -6.0992 -2.7016 -2.7016
-0.0744 -0.0744 0.2701 0.2701 1.3654 1.3654 1.6217 1.6217
3.4011 3.4011 3.6841 3.6841 6.5857 6.5857 7.2124 7.2124
7.8931 7.8931
k = 0.5000 0.2887-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.0446 -8.0446 -6.0992 -6.0992 -2.7016 -2.7016
-0.0744 -0.0744 0.2701 0.2701 1.3654 1.3654 1.6217 1.6217
3.4011 3.4011 3.6841 3.6841 6.5857 6.5857 7.2124 7.2124
7.8931 7.8931
k = 0.4931 0.3007-0.0000 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0443 -8.0442 -6.0992 -6.0990 -2.7049 -2.6969
-0.1029 -0.0558 0.2464 0.2929 1.3615 1.3695 1.6182 1.6268
3.3881 3.4044 3.6893 3.6992 6.5734 6.5841 7.2070 7.2239
7.8951 7.9035
k = 0.4861 0.3127-0.0000 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -8.0432 -8.0431 -6.0990 -6.0986 -2.7071 -2.6910
-0.1399 -0.0494 0.2250 0.3132 1.3580 1.3734 1.6166 1.6334
3.3678 3.3963 3.7146 3.7340 6.5484 6.5685 7.2078 7.2402
7.9097 7.9261
k = 0.4792 0.3248-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.0413 -8.0412 -6.0986 -6.0981 -2.7080 -2.6838
-0.1848 -0.0582 0.2100 0.3308 1.3546 1.3767 1.6171 1.6414
3.3415 3.3770 3.7581 3.7878 6.5129 6.5404 7.2142 7.2598
7.9364 7.9597
k = 0.4722 0.3368-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -8.0388 -8.0386 -6.0981 -6.0974 -2.7079 -2.6754
-0.2370 -0.0836 0.2042 0.3461 1.3511 1.3788 1.6200 1.6507
3.3098 3.3482 3.8181 3.8597 6.4693 6.5019 7.2246 7.2810
7.9742 8.0033
k = 0.4653 0.3488-0.0000 ( 14696 PWs) bands (ev):
-43.0027 -43.0027 -8.0356 -8.0353 -6.0974 -6.0966 -2.7066 -2.6657
-0.2961 -0.1240 0.2076 0.3599 1.3470 1.3792 1.6255 1.6613
3.2726 3.3115 3.8934 3.9482 6.4197 6.4556 7.2378 7.3026
8.0216 8.0555
k = 0.4583 0.3608-0.0000 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -8.0317 -8.0314 -6.0965 -6.0956 -2.7044 -2.6548
-0.3610 -0.1757 0.2180 0.3731 1.3418 1.3773 1.6336 1.6733
3.2302 3.2682 3.9832 4.0515 6.3660 6.4037 7.2525 7.3236
8.0769 8.1149
k = 0.4514 0.3729-0.0000 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -8.0272 -8.0268 -6.0956 -6.0945 -2.7014 -2.6428
-0.4310 -0.2349 0.2332 0.3864 1.3352 1.3730 1.6444 1.6866
3.1829 3.2195 4.0863 4.1679 6.3099 6.3481 7.2679 7.3435
8.1384 8.1797
k = 0.4444 0.3849-0.0000 ( 14672 PWs) bands (ev):
-43.0027 -43.0027 -8.0222 -8.0218 -6.0945 -6.0932 -2.6975 -2.6298
-0.5047 -0.2991 0.2517 0.4005 1.3267 1.3661 1.6578 1.7014
3.1313 3.1661 4.2016 4.2961 6.2526 6.2907 7.2835 7.3620
8.2039 8.2485
k = 0.4375 0.3969-0.0000 ( 14678 PWs) bands (ev):
-43.0027 -43.0027 -8.0166 -8.0162 -6.0934 -6.0919 -2.6931 -2.6158
-0.5810 -0.3660 0.2728 0.4158 1.3162 1.3565 1.6734 1.7176
3.0760 3.1091 4.3278 4.4346 6.1953 6.2326 7.2988 7.3789
8.2714 8.3194
k = 0.4306 0.4090-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -8.0107 -8.0102 -6.0921 -6.0905 -2.6882 -2.6010
-0.6586 -0.4341 0.2960 0.4327 1.3034 1.3444 1.6912 1.7354
3.0179 3.0492 4.4635 4.5821 6.1388 6.1750 7.3137 7.3941
8.3389 8.3908
k = 0.4236 0.4210-0.0000 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -8.0044 -8.0039 -6.0909 -6.0891 -2.6829 -2.5855
-0.7364 -0.5021 0.3210 0.4513 1.2882 1.3297 1.7109 1.7548
2.9576 2.9873 4.6071 4.7373 6.0841 6.1189 7.3279 7.4075
8.4037 8.4607
k = 0.4167 0.4330-0.0000 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -7.9979 -7.9973 -6.0896 -6.0877 -2.6775 -2.5696
-0.8133 -0.5689 0.3477 0.4717 1.2707 1.3125 1.7323 1.7756
2.8959 2.9241 4.7572 4.8990 6.0317 6.0651 7.3416 7.4192
8.4627 8.5271
k = 0.4097 0.4450-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9912 -7.9906 -6.0883 -6.0863 -2.6721 -2.5534
-0.8883 -0.6334 0.3761 0.4939 1.2507 1.2930 1.7552 1.7980
2.8335 2.8603 4.9121 5.0656 5.9823 6.0143 7.3548 7.4292
8.5104 8.5874
k = 0.4028 0.4571-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9845 -7.9838 -6.0871 -6.0849 -2.6669 -2.5373
-0.9604 -0.6948 0.4059 0.5179 1.2285 1.2713 1.7794 1.8217
2.7711 2.7968 5.0700 5.2353 5.9368 5.9676 7.3680 7.4378
8.5351 8.6362
k = 0.3958 0.4691-0.0000 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -7.9778 -7.9771 -6.0858 -6.0835 -2.6621 -2.5214
-1.0287 -0.7523 0.4371 0.5436 1.2041 1.2473 1.8046 1.8467
2.7095 2.7341 5.2284 5.4054 5.8960 5.9263 7.3816 7.4450
8.5170 8.6431
k = 0.3889 0.4811-0.0000 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9712 -7.9705 -6.0847 -6.0823 -2.6578 -2.5062
-1.0923 -0.8052 0.4696 0.5708 1.1777 1.2214 1.8307 1.8728
2.6492 2.6731 5.3843 5.5695 5.8620 5.8945 7.3969 7.4517
8.4600 8.5697
k = 0.3819 0.4932-0.0000 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -7.9650 -7.9642 -6.0837 -6.0811 -2.6542 -2.4920
-1.1504 -0.8529 0.5032 0.5993 1.1496 1.1936 1.8572 1.8998
2.5908 2.6146 5.5321 5.7024 5.8388 5.8939 7.4155 7.4587
8.3902 8.4818
k = 0.3750 0.5052-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9591 -7.9584 -6.0827 -6.0801 -2.6512 -2.4791
-1.2023 -0.8950 0.5376 0.6287 1.1202 1.1641 1.8836 1.9273
2.5352 2.5594 5.6574 5.7442 5.8338 5.9850 7.4401 7.4682
8.3195 8.3972
k = 0.3681 0.5172-0.0000 ( 14674 PWs) bands (ev):
-43.0027 -43.0027 -7.9539 -7.9531 -6.0819 -6.0792 -2.6491 -2.4679
-1.2471 -0.9309 0.5725 0.6586 1.0901 1.1335 1.9094 1.9548
2.4832 2.5085 5.7184 5.7351 5.8822 6.1253 7.4729 7.4850
8.2512 8.3186
k = 0.3611 0.5292-0.0000 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -7.9492 -7.9485 -6.0812 -6.0784 -2.6478 -2.4587
-1.2844 -0.9605 0.6071 0.6880 1.0604 1.1021 1.9337 1.9815
2.4358 2.4633 5.7178 5.7221 5.9748 6.2624 7.5060 7.5269
8.1843 8.2475
k = 0.3542 0.5413-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9454 -7.9446 -6.0807 -6.0778 -2.6471 -2.4518
-1.3136 -0.9835 0.6404 0.7155 1.0330 1.0710 1.9551 2.0060
2.3947 2.4252 5.7039 5.7118 6.0609 6.3791 7.5497 7.5951
8.1131 8.1854
k = 0.3472 0.5533-0.0000 ( 14672 PWs) bands (ev):
-43.0027 -43.0027 -7.9425 -7.9417 -6.0803 -6.0774 -2.6469 -2.4470
-1.3344 -0.9998 0.6701 0.7386 1.0107 1.0418 1.9721 2.0265
2.3620 2.3962 5.6932 5.7023 6.1245 6.4653 7.6167 7.6864
8.0295 8.1332
k = 0.3403 0.5653-0.0000 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -7.9407 -7.9399 -6.0800 -6.0771 -2.6471 -2.4444
-1.3468 -1.0095 0.6925 0.7541 0.9980 1.0174 1.9830 2.0402
2.3408 2.3779 5.6865 5.6961 6.1617 6.5157 7.7080 7.7989
7.9353 8.0404
k = 0.3333 0.5774-0.0000 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -7.9401 -7.9393 -6.0799 -6.0770 -2.6472 -2.4436
-1.3509 -1.0127 0.7013 0.7596 0.9964 1.0049 1.9867 2.0451
2.3334 2.3717 5.6843 5.6939 6.1734 6.5313 7.7892 7.8477
7.9216 7.9407
k = 0.3333 0.5774-0.0000 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -7.9401 -7.9393 -6.0799 -6.0770 -2.6472 -2.4436
-1.3509 -1.0127 0.7013 0.7596 0.9964 1.0049 1.9867 2.0451
2.3334 2.3717 5.6843 5.6939 6.1734 6.5313 7.7892 7.8477
7.9216 7.9407
k = 0.3262 0.5651-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -7.9408 -7.9400 -6.0800 -6.0771 -2.6469 -2.4443
-1.3468 -1.0095 0.6916 0.7535 0.9984 1.0185 1.9832 2.0405
2.3407 2.3779 5.6866 5.6962 6.1627 6.5175 7.7073 7.8063
7.9177 7.9801
k = 0.3191 0.5528-0.0000 ( 14678 PWs) bands (ev):
-43.0027 -43.0027 -7.9430 -7.9422 -6.0803 -6.0774 -2.6459 -2.4456
-1.3348 -0.9999 0.6657 0.7344 1.0145 1.0470 1.9739 2.0288
2.3607 2.3951 5.6936 5.7032 6.1334 6.4811 7.6000 7.6950
7.9311 7.9607
k = 0.3121 0.5405-0.0000 ( 14674 PWs) bands (ev):
-43.0027 -43.0027 -7.9467 -7.9459 -6.0807 -6.0779 -2.6436 -2.4471
-1.3158 -0.9844 0.6291 0.7042 1.0440 1.0836 1.9611 2.0138
2.3899 2.4211 5.7051 5.7147 6.0901 6.4286 7.4921 7.5838
7.9163 7.9370
k = 0.3050 0.5282-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -7.9520 -7.9512 -6.0814 -6.0786 -2.6397 -2.4479
-1.2902 -0.9634 0.5863 0.6662 1.0825 1.1255 1.9472 1.9985
2.4254 2.4538 5.7208 5.7306 6.0365 6.3651 7.3854 7.4745
7.8937 7.9157
k = 0.2979 0.5159-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9591 -7.9583 -6.0822 -6.0795 -2.6336 -2.4472
-1.2588 -0.9371 0.5394 0.6232 1.1265 1.1708 1.9340 1.9848
2.4651 2.4913 5.7404 5.7507 5.9758 6.2940 7.2807 7.3677
7.8694 7.8958
k = 0.2908 0.5036-0.0000 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -7.9679 -7.9671 -6.0833 -6.0807 -2.6251 -2.4444
-1.2223 -0.9060 0.4900 0.5772 1.1740 1.2185 1.9229 1.9740
2.5079 2.5324 5.7623 5.7745 5.9117 6.2180 7.1782 7.2636
7.8453 7.8766
k = 0.2837 0.4914-0.0000 ( 14674 PWs) bands (ev):
-43.0027 -43.0027 -7.9785 -7.9777 -6.0846 -6.0821 -2.6136 -2.4390
-1.1814 -0.8706 0.4389 0.5291 1.2238 1.2681 1.9148 1.9671
2.5529 2.5763 5.7774 5.8014 5.8552 6.1390 7.0785 7.1625
7.8217 7.8579
k = 0.2766 0.4791-0.0000 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -7.9909 -7.9900 -6.0862 -6.0838 -2.5990 -2.4303
-1.1366 -0.8311 0.3868 0.4797 1.2750 1.3190 1.9104 1.9644
2.5997 2.6222 5.7430 5.8312 5.8494 6.0585 6.9818 7.0648
7.7988 7.8396
k = 0.2695 0.4668-0.0000 ( 14678 PWs) bands (ev):
-43.0027 -43.0027 -8.0050 -8.0041 -6.0881 -6.0858 -2.5808 -2.4180
-1.0884 -0.7880 0.3341 0.4296 1.3271 1.3709 1.9104 1.9663
2.6477 2.6698 5.6750 5.8632 5.8779 5.9790 6.8884 6.9707
7.7766 7.8215
k = 0.2624 0.4545-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.0208 -8.0199 -6.0902 -6.0881 -2.5590 -2.4018
-1.0373 -0.7417 0.2813 0.3791 1.3794 1.4235 1.9150 1.9730
2.6966 2.7186 5.6012 5.8738 5.9127 5.9243 6.7988 6.8808
7.7552 7.8039
k = 0.2553 0.4422-0.0000 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -8.0383 -8.0373 -6.0928 -6.0908 -2.5332 -2.3813
-0.9839 -0.6924 0.2287 0.3287 1.4317 1.4767 1.9246 1.9848
2.7463 2.7684 5.5262 5.8053 5.9481 5.9532 6.7138 6.7957
7.7348 7.7868
k = 0.2482 0.4299-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.0573 -8.0562 -6.0957 -6.0938 -2.5033 -2.3564
-0.9286 -0.6406 0.1769 0.2787 1.4836 1.5302 1.9394 2.0015
2.7965 2.8189 5.4511 5.7258 5.9868 5.9917 6.6344 6.7166
7.7154 7.7704
k = 0.2411 0.4177-0.0000 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.0778 -8.0766 -6.0990 -6.0973 -2.4693 -2.3269
-0.8720 -0.5867 0.1261 0.2295 1.5348 1.5838 1.9595 2.0234
2.8469 2.8698 5.3766 5.6463 6.0245 6.0291 6.5626 6.6454
7.6974 7.7549
k = 0.2340 0.4054-0.0000 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.0996 -8.0984 -6.1028 -6.1011 -2.4311 -2.2928
-0.8145 -0.5309 0.0771 0.1813 1.5851 1.6374 1.9850 2.0502
2.8975 2.9210 5.3030 5.5677 6.0567 6.0620 6.5018 6.5852
7.6807 7.7406
k = 0.2270 0.3931-0.0000 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -8.1226 -8.1214 -6.1070 -6.1054 -2.3888 -2.2541
-0.7570 -0.4739 0.0304 0.1348 1.6344 1.6908 2.0156 2.0819
2.9479 2.9723 5.2308 5.4904 6.0773 6.0851 6.4581 6.5407
7.6657 7.7275
k = 0.2199 0.3808-0.0000 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.1468 -8.1455 -6.1116 -6.1102 -2.3424 -2.2106
-0.7004 -0.4161 -0.0130 0.0905 1.6827 1.7441 2.0512 2.1182
2.9981 3.0234 5.1600 5.4145 6.0795 6.0914 6.4387 6.5176
7.6525 7.7160
k = 0.2128 0.3685-0.0000 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.1718 -8.1705 -6.1167 -6.1154 -2.2920 -2.1626
-0.6462 -0.3587 -0.0518 0.0493 1.7302 1.7972 2.0912 2.1590
3.0477 3.0742 5.0907 5.3401 6.0601 6.0779 6.4463 6.5187
7.6412 7.7062
k = 0.2057 0.3562-0.0000 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -8.1977 -8.1963 -6.1224 -6.1211 -2.2379 -2.1100
-0.5964 -0.3031 -0.0840 0.0133 1.7770 1.8502 2.1351 2.2038
3.0967 3.1245 5.0231 5.2671 6.0239 6.0474 6.4753 6.5411
7.6320 7.6982
k = 0.1986 0.3440-0.0000 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.2242 -8.2227 -6.1284 -6.1272 -2.1802 -2.0531
-0.5541 -0.2527 -0.1073 -0.0137 1.8233 1.9033 2.1824 2.2525
3.1449 3.1742 4.9571 5.1955 5.9787 6.0064 6.5171 6.5782
7.6248 7.6921
k = 0.1915 0.3317-0.0000 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.2511 -8.2497 -6.1349 -6.1338 -2.1194 -1.9921
-0.5232 -0.2138 -0.1198 -0.0230 1.8692 1.9565 2.2324 2.3047
3.1920 3.2230 4.8926 5.1250 5.9301 5.9601 6.5654 6.6237
7.6197 7.6879
k = 0.1844 0.3194-0.0000 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.2785 -8.2770 -6.1419 -6.1408 -2.0557 -1.9271
-0.5069 -0.1963 -0.1176 -0.0056 1.9150 2.0096 2.2846 2.3599
3.2380 3.2707 4.8296 5.0554 5.8814 5.9122 6.6159 6.6732
7.6165 7.6855
k = 0.1773 0.3071-0.0000 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.3060 -8.3044 -6.1492 -6.1481 -1.9898 -1.8585
-0.5051 -0.2025 -0.0938 0.0348 1.9608 2.0628 2.3388 2.4179
3.2825 3.3173 4.7678 4.9864 5.8346 5.8650 6.6657 6.7232
7.6148 7.6846
k = 0.1702 0.2948-0.0000 ( 14710 PWs) bands (ev):
-43.0027 -43.0027 -8.3335 -8.3320 -6.1569 -6.1558 -1.9221 -1.7868
-0.5145 -0.2193 -0.0540 0.0871 2.0065 2.1157 2.3945 2.4781
3.3255 3.3625 4.7070 4.9177 5.7907 5.8200 6.7120 6.7708
7.6142 7.6847
k = 0.1631 0.2825-0.0000 ( 14728 PWs) bands (ev):
-43.0027 -43.0027 -8.3610 -8.3594 -6.1649 -6.1639 -1.8535 -1.7125
-0.5303 -0.2370 -0.0048 0.1445 2.0521 2.1681 2.4519 2.5403
3.3667 3.4062 4.6468 4.8488 5.7505 5.7780 6.7521 6.8131
7.6139 7.6851
k = 0.1560 0.2702-0.0000 ( 14715 PWs) bands (ev):
-43.0027 -43.0027 -8.3882 -8.3867 -6.1731 -6.1721 -1.7848 -1.6365
-0.5484 -0.2519 0.0499 0.2040 2.0975 2.2196 2.5107 2.6040
3.4060 3.4482 4.5869 4.7793 5.7147 5.7400 6.7833 6.8470
7.6126 7.6847
k = 0.1489 0.2580-0.0000 ( 14723 PWs) bands (ev):
-43.0027 -43.0027 -8.4151 -8.4135 -6.1816 -6.1806 -1.7169 -1.5597
-0.5656 -0.2618 0.1076 0.2640 2.1425 2.2699 2.5710 2.6689
3.4431 3.4884 4.5268 4.7087 5.6836 5.7065 6.8026 6.8695
7.6085 7.6819
k = 0.1418 0.2457-0.0000 ( 14723 PWs) bands (ev):
-43.0027 -43.0027 -8.4414 -8.4399 -6.1902 -6.1892 -1.6510 -1.4836
-0.5792 -0.2654 0.1668 0.3237 2.1870 2.3185 2.6328 2.7347
3.4779 3.5267 4.4661 4.6364 5.6574 5.6782 6.8074 6.8775
7.5994 7.6747
k = 0.1348 0.2334-0.0000 ( 14725 PWs) bands (ev):
-43.0027 -43.0027 -8.4672 -8.4657 -6.1988 -6.1979 -1.5883 -1.4103
-0.5864 -0.2613 0.2266 0.3825 2.2307 2.3651 2.6960 2.8011
3.5100 3.5629 4.4044 4.5620 5.6365 5.6556 6.7958 6.8687
7.5833 7.6610
k = 0.1277 0.2211-0.0000 ( 14721 PWs) bands (ev):
-43.0028 -43.0028 -8.4923 -8.4908 -6.2075 -6.2066 -1.5299 -1.3423
-0.5844 -0.2484 0.2862 0.4399 2.2735 2.4094 2.7605 2.8675
3.5392 3.5969 4.3413 4.4850 5.6208 5.6392 6.7673 6.8423
7.5592 7.6396
k = 0.1206 0.2088-0.0000 ( 14729 PWs) bands (ev):
-43.0028 -43.0028 -8.5165 -8.5151 -6.2161 -6.2153 -1.4770 -1.2828
-0.5700 -0.2257 0.3451 0.4957 2.3151 2.4510 2.8259 2.9337
3.5649 3.6286 4.2766 4.4052 5.6104 5.6294 6.7230 6.7989
7.5284 7.6106
k = 0.1135 0.1965-0.0000 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.5399 -8.5385 -6.2247 -6.2238 -1.4305 -1.2345
-0.5404 -0.1926 0.4029 0.5495 2.3554 2.4899 2.8920 2.9991
3.5865 3.6576 4.2106 4.3225 5.6056 5.6261 6.6659 6.7411
7.4932 7.5755
k = 0.1064 0.1843-0.0000 ( 14743 PWs) bands (ev):
-43.0028 -43.0028 -8.5622 -8.5609 -6.2330 -6.2322 -1.3909 -1.1991
-0.4940 -0.1489 0.4594 0.6012 2.3940 2.5259 2.9581 3.0630
3.6027 3.6837 4.1441 4.2376 5.6066 5.6292 6.5996 6.6727
7.4556 7.5364
k = 0.0993 0.1720-0.0000 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.5835 -8.5823 -6.2412 -6.2404 -1.3583 -1.1765
-0.4314 -0.0949 0.5144 0.6507 2.4309 2.5589 3.0233 3.1248
3.6115 3.7058 4.0788 4.1521 5.6133 5.6383 6.5280 6.5977
7.4171 7.4948
k = 0.0922 0.1597-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6036 -8.6024 -6.2490 -6.2483 -1.3323 -1.1646
-0.3551 -0.0316 0.5679 0.6979 2.4659 2.5890 3.0863 3.1834
3.6097 3.7220 4.0172 4.0701 5.6257 5.6530 6.4548 6.5201
7.3782 7.4519
k = 0.0851 0.1474-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6225 -8.6214 -6.2565 -6.2558 -1.3123 -1.1610
-0.2680 0.0395 0.6198 0.7429 2.4988 2.6163 3.1449 3.2380
3.5929 3.7270 3.9616 4.0016 5.6435 5.6727 6.3829 6.4430
7.3393 7.4082
k = 0.0780 0.1351-0.0000 ( 14721 PWs) bands (ev):
-43.0028 -43.0028 -8.6401 -8.6391 -6.2636 -6.2630 -1.2973 -1.1631
-0.1735 0.1167 0.6705 0.7857 2.5295 2.6406 3.1945 3.2878
3.5581 3.7107 3.9183 3.9590 5.6662 5.6967 6.3143 6.3690
7.3003 7.3641
k = 0.0709 0.1228-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6563 -8.6554 -6.2703 -6.2697 -1.2864 -1.1689
-0.0744 0.1976 0.7202 0.8266 2.5578 2.6621 3.2255 3.3335
3.5061 3.6707 3.9006 3.9397 5.6931 5.7243 6.2507 6.2998
7.2616 7.3199
k = 0.0638 0.1106-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6712 -8.6703 -6.2764 -6.2759 -1.2787 -1.1769
0.0266 0.2795 0.7696 0.8661 2.5837 2.6810 3.2247 3.3732
3.4433 3.6289 3.9040 3.9359 5.7232 5.7545 6.1932 6.2366
7.2234 7.2761
k = 0.0567 0.0983-0.0000 ( 14721 PWs) bands (ev):
-43.0028 -43.0028 -8.6846 -8.6838 -6.2821 -6.2816 -1.2734 -1.1862
0.1271 0.3596 0.8196 0.9046 2.6070 2.6971 3.1871 3.3417
3.4362 3.6075 3.9178 3.9418 5.7556 5.7861 6.1424 6.1801
7.1861 7.2331
k = 0.0496 0.0860-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.6965 -8.6958 -6.2871 -6.2867 -1.2696 -1.1960
0.2245 0.4343 0.8710 0.9427 2.6276 2.7108 3.1228 3.2501
3.4756 3.6063 3.9364 3.9536 5.7888 5.8177 6.0988 6.1310
7.1505 7.1916
k = 0.0426 0.0737-0.0000 ( 14719 PWs) bands (ev):
-43.0028 -43.0028 -8.7069 -8.7063 -6.2916 -6.2912 -1.2668 -1.2057
0.3163 0.5004 0.9244 0.9810 2.6452 2.7219 3.0460 3.1503
3.5141 3.6149 3.9570 3.9686 5.8213 5.8477 6.0629 6.0894
7.1172 7.1525
k = 0.0355 0.0614-0.0000 ( 14723 PWs) bands (ev):
-43.0028 -43.0028 -8.7157 -8.7152 -6.2954 -6.2951 -1.2646 -1.2150
0.3998 0.5551 0.9793 1.0197 2.6595 2.7306 2.9677 3.0506
3.5481 3.6258 3.9778 3.9849 5.8511 5.8740 6.0352 6.0559
7.0871 7.1165
k = 0.0284 0.0491-0.0000 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.7229 -8.7225 -6.2985 -6.2983 -1.2624 -1.2236
0.4728 0.5969 1.0336 1.0585 2.6700 2.7367 2.8960 2.9564
3.5768 3.6354 3.9972 4.0011 5.8762 5.8941 6.0167 6.0310
7.0612 7.0847
k = 0.0213 0.0369-0.0000 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.7286 -8.7283 -6.3010 -6.3008 -1.2601 -1.2315
0.5334 0.6255 1.0832 1.0954 2.6759 2.7397 2.8378 2.8728
3.6002 3.6421 4.0139 4.0155 5.8940 5.9062 6.0078 6.0155
7.0404 7.0581
k = 0.0142 0.0246-0.0000 ( 14733 PWs) bands (ev):
-43.0028 -43.0028 -8.7326 -8.7324 -6.3028 -6.3026 -1.2573 -1.2385
0.5807 0.6412 1.1233 1.1273 2.6781 2.7369 2.7984 2.8077
3.6183 3.6454 4.0265 4.0271 5.9039 5.9107 6.0064 6.0090
7.0257 7.0375
k = 0.0071 0.0123-0.0000 ( 14741 PWs) bands (ev):
-43.0028 -43.0028 -8.7350 -8.7349 -6.3038 -6.3038 -1.2539 -1.2445
0.6147 0.6446 1.1490 1.1496 2.6814 2.7189 2.7751 2.7778
3.6316 3.6448 4.0344 4.0345 5.9079 5.9109 6.0078 6.0081
7.0177 7.0236
k = 0.0000 0.0000 0.0000 ( 14749 PWs) bands (ev):
-43.0028 -43.0028 -8.7358 -8.7358 -6.3041 -6.3041 -1.2496 -1.2496
0.6358 0.6358 1.1578 1.1578 2.6944 2.6944 2.7704 2.7704
3.6403 3.6403 4.0371 4.0371 5.9097 5.9097 6.0086 6.0086
7.0170 7.0170
k = 0.0000 0.0000 0.0000 ( 14749 PWs) bands (ev):
-43.0028 -43.0028 -8.7358 -8.7358 -6.3041 -6.3041 -1.2496 -1.2496
0.6358 0.6358 1.1578 1.1578 2.6944 2.6944 2.7704 2.7704
3.6403 3.6403 4.0371 4.0371 5.9097 5.9097 6.0086 6.0086
7.0170 7.0170
k = 0.0000 0.0000 0.0137 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.7356 -8.7356 -6.3048 -6.3048 -1.2468 -1.2468
0.6358 0.6358 1.1579 1.1579 2.6542 2.6542 2.8064 2.8064
3.6403 3.6403 4.0372 4.0373 5.9085 5.9085 6.0070 6.0072
7.0218 7.0218
k = 0.0000 0.0000 0.0275 ( 14725 PWs) bands (ev):
-43.0028 -43.0028 -8.7352 -8.7352 -6.3066 -6.3066 -1.2384 -1.2384
0.6358 0.6358 1.1581 1.1581 2.5869 2.5869 2.8612 2.8612
3.6404 3.6404 4.0376 4.0377 5.9048 5.9048 6.0023 6.0027
7.0361 7.0361
k = 0.0000 0.0000 0.0412 ( 14755 PWs) bands (ev):
-43.0028 -43.0028 -8.7344 -8.7344 -6.3095 -6.3095 -1.2245 -1.2245
0.6359 0.6359 1.1585 1.1585 2.5126 2.5126 2.9149 2.9149
3.6404 3.6404 4.0382 4.0384 5.8988 5.8988 5.9949 5.9954
7.0596 7.0596
k = 0.0000 0.0000 0.0549 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.7334 -8.7334 -6.3136 -6.3136 -1.2051 -1.2051
0.6359 0.6359 1.1590 1.1590 2.4338 2.4338 2.9653 2.9653
3.6405 3.6405 4.0390 4.0393 5.8907 5.8907 5.9847 5.9855
7.0921 7.0921
k = 0.0000 0.0000 0.0686 ( 14737 PWs) bands (ev):
-43.0028 -43.0028 -8.7321 -8.7321 -6.3187 -6.3187 -1.1805 -1.1805
0.6359 0.6359 1.1596 1.1596 2.3512 2.3512 3.0120 3.0120
3.6407 3.6407 4.0401 4.0405 5.8806 5.8806 5.9721 5.9730
7.1329 7.1329
k = 0.0000 0.0000 0.0824 ( 14713 PWs) bands (ev):
-43.0028 -43.0028 -8.7306 -8.7306 -6.3248 -6.3248 -1.1507 -1.1507
0.6359 0.6359 1.1604 1.1604 2.2654 2.2654 3.0551 3.0551
3.6410 3.6410 4.0414 4.0418 5.8687 5.8687 5.9574 5.9585
7.1814 7.1814
k = 0.0000 0.0000 0.0961 ( 14689 PWs) bands (ev):
-43.0028 -43.0028 -8.7288 -8.7288 -6.3316 -6.3316 -1.1160 -1.1160
0.6358 0.6358 1.1613 1.1613 2.1769 2.1769 3.0946 3.0946
3.6414 3.6414 4.0429 4.0434 5.8554 5.8554 5.9410 5.9422
7.2368 7.2368
k = 0.0000 0.0000 0.1098 ( 14713 PWs) bands (ev):
-43.0028 -43.0028 -8.7269 -8.7269 -6.3391 -6.3391 -1.0767 -1.0767
0.6356 0.6356 1.1622 1.1623 2.0862 2.0862 3.1307 3.1307
3.6420 3.6420 4.0445 4.0451 5.8410 5.8410 5.9232 5.9245
7.2981 7.2981
k = 0.0000 0.0000 0.1236 ( 14701 PWs) bands (ev):
-43.0028 -43.0028 -8.7248 -8.7248 -6.3472 -6.3472 -1.0330 -1.0330
0.6351 0.6351 1.1633 1.1633 1.9938 1.9938 3.1635 3.1635
3.6427 3.6427 4.0463 4.0469 5.8258 5.8258 5.9044 5.9058
7.3643 7.3643
k = 0.0000 0.0000 0.1373 ( 14701 PWs) bands (ev):
-43.0028 -43.0028 -8.7226 -8.7226 -6.3556 -6.3556 -0.9854 -0.9854
0.6345 0.6345 1.1644 1.1644 1.9004 1.9004 3.1931 3.1931
3.6436 3.6436 4.0482 4.0488 5.8101 5.8101 5.8850 5.8864
7.4340 7.4340
k = 0.0000 0.0000 0.1510 ( 14695 PWs) bands (ev):
-43.0028 -43.0028 -8.7204 -8.7204 -6.3642 -6.3642 -0.9341 -0.9341
0.6334 0.6334 1.1655 1.1655 1.8066 1.8066 3.2199 3.2199
3.6447 3.6447 4.0502 4.0508 5.7942 5.7942 5.8654 5.8668
7.5050 7.5050
k = 0.0000 0.0000 0.1647 ( 14695 PWs) bands (ev):
-43.0028 -43.0028 -8.7181 -8.7181 -6.3729 -6.3729 -0.8798 -0.8798
0.6320 0.6320 1.1666 1.1667 1.7132 1.7132 3.2438 3.2438
3.6460 3.6460 4.0522 4.0528 5.7784 5.7784 5.8459 5.8473
7.5743 7.5743
k = 0.0000 0.0000 0.1785 ( 14719 PWs) bands (ev):
-43.0028 -43.0028 -8.7158 -8.7158 -6.3814 -6.3814 -0.8230 -0.8230
0.6299 0.6299 1.1678 1.1678 1.6209 1.6209 3.2652 3.2652
3.6474 3.6474 4.0543 4.0549 5.7630 5.7630 5.8270 5.8283
7.6352 7.6352
k = 0.0000 0.0000 0.1922 ( 14713 PWs) bands (ev):
-43.0028 -43.0028 -8.7135 -8.7135 -6.3897 -6.3897 -0.7644 -0.7644
0.6272 0.6272 1.1689 1.1689 1.5308 1.5308 3.2840 3.2840
3.6490 3.6490 4.0563 4.0568 5.7483 5.7483 5.8088 5.8101
7.6758 7.6758
k = 0.0000 0.0000 0.2059 ( 14719 PWs) bands (ev):
-43.0028 -43.0028 -8.7114 -8.7114 -6.3976 -6.3976 -0.7047 -0.7047
0.6235 0.6235 1.1699 1.1699 1.4440 1.4440 3.3004 3.3004
3.6507 3.6507 4.0582 4.0587 5.7344 5.7344 5.7918 5.7930
7.6858 7.6858
k = 0.0000 0.0000 0.2196 ( 14756 PWs) bands (ev):
-43.0028 -43.0028 -8.7094 -8.7094 -6.4049 -6.4049 -0.6452 -0.6452
0.6188 0.6188 1.1709 1.1709 1.3618 1.3618 3.3146 3.3146
3.6524 3.6524 4.0600 4.0605 5.7217 5.7217 5.7761 5.7773
7.6729 7.6729
k = 0.0000 0.0000 0.2334 ( 14768 PWs) bands (ev):
-43.0028 -43.0028 -8.7076 -8.7076 -6.4116 -6.4116 -0.5869 -0.5869
0.6127 0.6127 1.1718 1.1718 1.2857 1.2857 3.3266 3.3266
3.6541 3.6541 4.0616 4.0621 5.7103 5.7103 5.7621 5.7631
7.6509 7.6509
k = 0.0000 0.0000 0.2471 ( 14744 PWs) bands (ev):
-43.0028 -43.0028 -8.7060 -8.7060 -6.4174 -6.4174 -0.5315 -0.5315
0.6054 0.6054 1.1726 1.1726 1.2173 1.2173 3.3366 3.3366
3.6557 3.6557 4.0631 4.0635 5.7003 5.7003 5.7499 5.7507
7.6277 7.6277
k = 0.0000 0.0000 0.2608 ( 14726 PWs) bands (ev):
-43.0028 -43.0028 -8.7046 -8.7046 -6.4223 -6.4223 -0.4810 -0.4810
0.5969 0.5969 1.1586 1.1586 1.1732 1.1732 3.3447 3.3447
3.6571 3.6571 4.0644 4.0647 5.6920 5.6920 5.7397 5.7404
7.6066 7.6066
k = 0.0000 0.0000 0.2746 ( 14756 PWs) bands (ev):
-43.0028 -43.0028 -8.7035 -8.7035 -6.4262 -6.4262 -0.4377 -0.4377
0.5880 0.5880 1.1111 1.1111 1.1737 1.1738 3.3508 3.3508
3.6583 3.6583 4.0654 4.0657 5.6854 5.6854 5.7316 5.7321
7.5892 7.5892
k = 0.0000 0.0000 0.2883 ( 14756 PWs) bands (ev):
-43.0028 -43.0028 -8.7027 -8.7027 -6.4291 -6.4291 -0.4040 -0.4040
0.5798 0.5798 1.0764 1.0764 1.1741 1.1741 3.3552 3.3552
3.6592 3.6592 4.0662 4.0664 5.6806 5.6806 5.7258 5.7261
7.5764 7.5764
k = 0.0000 0.0000 0.3020 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7023 -8.7023 -6.4308 -6.4308 -0.3826 -0.3826
0.5739 0.5739 1.0553 1.0553 1.1744 1.1744 3.3578 3.3578
3.6598 3.6598 4.0667 4.0667 5.6778 5.6778 5.7223 5.7225
7.5685 7.5685
k = 0.0000 0.0000 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7021 -8.7021 -6.4314 -6.4314 -0.3752 -0.3752
0.5717 0.5717 1.0482 1.0482 1.1744 1.1744 3.3587 3.3587
3.6600 3.6600 4.0668 4.0668 5.6768 5.6768 5.7212 5.7212
7.5659 7.5659
k = 0.0000 0.0000 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7021 -8.7021 -6.4314 -6.4314 -0.3752 -0.3752
0.5717 0.5717 1.0482 1.0482 1.1744 1.1744 3.3587 3.3587
3.6600 3.6600 4.0668 4.0668 5.6768 5.6768 5.7212 5.7212
7.5659 7.5659
k = 0.0122 0.0070 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7014 -8.7013 -6.4309 -6.4309 -0.3925 -0.3624
0.5224 0.6144 1.0140 1.0699 1.1766 1.1782 3.3575 3.3668
3.6584 3.6649 4.0635 4.0636 5.6758 5.6784 5.7219 5.7220
7.5658 7.5691
k = 0.0244 0.0141 0.3157 ( 14746 PWs) bands (ev):
-43.0028 -43.0028 -8.6990 -8.6988 -6.4295 -6.4295 -0.4142 -0.3543
0.4673 0.6500 0.9719 1.0760 1.1810 1.1908 3.3634 3.3794
3.6623 3.6731 4.0537 4.0541 5.6725 5.6782 5.7267 5.7278
7.5679 7.5748
k = 0.0366 0.0211 0.3157 ( 14738 PWs) bands (ev):
-43.0028 -43.0028 -8.6951 -8.6948 -6.4273 -6.4272 -0.4407 -0.3514
0.4078 0.6783 0.9247 1.0693 1.1856 1.2098 3.3739 3.3910
3.6757 3.6863 4.0375 4.0389 5.6628 5.6713 5.7413 5.7430
7.5699 7.5810
k = 0.0488 0.0282 0.3157 ( 14744 PWs) bands (ev):
-43.0028 -43.0028 -8.6897 -8.6893 -6.4241 -6.4239 -0.4723 -0.3551
0.3460 0.6992 0.8747 1.0547 1.1899 1.2307 3.3845 3.3949
3.7031 3.7071 4.0157 4.0189 5.6473 5.6578 5.7664 5.7682
7.5685 7.5845
k = 0.0610 0.0352 0.3157 ( 14728 PWs) bands (ev):
-43.0028 -43.0028 -8.6827 -8.6822 -6.4200 -6.4198 -0.5095 -0.3669
0.2847 0.7127 0.8242 1.0353 1.1937 1.2511 3.3869 3.3903
3.7386 3.7464 3.9891 3.9953 5.6284 5.6404 5.8007 5.8024
7.5599 7.5813
k = 0.0732 0.0422 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.6741 -8.6735 -6.4150 -6.4148 -0.5529 -0.3890
0.2270 0.7172 0.7769 1.0128 1.1972 1.2702 3.3664 3.3877
3.7817 3.8026 3.9588 3.9699 5.6085 5.6219 5.8429 5.8446
7.5406 7.5675
k = 0.0854 0.0493 0.3157 ( 14728 PWs) bands (ev):
-43.0028 -43.0028 -8.6641 -8.6634 -6.4092 -6.4090 -0.6028 -0.4240
0.1764 0.7022 0.7451 0.9879 1.2005 1.2878 3.3352 3.3753
3.8347 3.8622 3.9261 3.9485 5.5900 5.6047 5.8927 5.8944
7.5089 7.5409
k = 0.0976 0.0563 0.3157 ( 14716 PWs) bands (ev):
-43.0028 -43.0028 -8.6526 -8.6518 -6.4025 -6.4023 -0.6595 -0.4734
0.1354 0.6644 0.7341 0.9612 1.2037 1.3040 3.2953 3.3535
3.8806 3.8848 3.9056 3.9678 5.5754 5.5917 5.9495 5.9511
7.4647 7.5008
k = 0.1098 0.0634 0.3157 ( 14718 PWs) bands (ev):
-43.0028 -43.0028 -8.6397 -8.6388 -6.3951 -6.3948 -0.7230 -0.5372
0.1052 0.6234 0.7257 0.9331 1.2069 1.3191 3.2483 3.3236
3.8515 3.8624 3.9619 4.0318 5.5675 5.5857 6.0129 6.0146
7.4095 7.4484
k = 0.1220 0.0704 0.3157 ( 14716 PWs) bands (ev):
-43.0028 -43.0028 -8.6253 -8.6244 -6.3869 -6.3866 -0.7932 -0.6141
0.0849 0.5851 0.7154 0.9041 1.2102 1.3333 3.1956 3.2868
3.8155 3.8323 4.0232 4.0991 5.5690 5.5898 6.0825 6.0842
7.3452 7.3860
k = 0.1341 0.0774 0.3157 ( 14704 PWs) bands (ev):
-43.0028 -43.0028 -8.6097 -8.6086 -6.3780 -6.3776 -0.8695 -0.7015
0.0729 0.5504 0.7030 0.8743 1.2135 1.3466 3.1383 3.2443
3.7794 3.8008 4.0795 4.1599 5.5825 5.6070 6.1579 6.1597
7.2743 7.3157
k = 0.1463 0.0845 0.3157 ( 14708 PWs) bands (ev):
-43.0028 -43.0028 -8.5927 -8.5916 -6.3683 -6.3680 -0.9515 -0.7968
0.0670 0.5193 0.6889 0.8442 1.2167 1.3592 3.0776 3.1974
3.7438 3.7690 4.1269 4.2101 5.6101 5.6397 6.2387 6.2405
7.1988 7.2399
k = 0.1585 0.0915 0.3157 ( 14708 PWs) bands (ev):
-43.0028 -43.0028 -8.5745 -8.5733 -6.3581 -6.3577 -1.0382 -0.8977
0.0656 0.4915 0.6738 0.8140 1.2200 1.3713 3.0146 3.1471
3.7089 3.7373 4.1632 4.2472 5.6530 5.6891 6.3242 6.3261
7.1211 7.1608
k = 0.1707 0.0986 0.3157 ( 14694 PWs) bands (ev):
-43.0028 -43.0028 -8.5552 -8.5539 -6.3473 -6.3469 -1.1289 -1.0024
0.0672 0.4662 0.6586 0.7839 1.2231 1.3827 2.9501 3.0945
3.6750 3.7059 4.1872 4.2704 5.7107 5.7548 6.4141 6.4159
7.0434 7.0806
k = 0.1829 0.1056 0.3157 ( 14716 PWs) bands (ev):
-43.0028 -43.0028 -8.5348 -8.5334 -6.3359 -6.3355 -1.2227 -1.1095
0.0706 0.4426 0.6438 0.7544 1.2261 1.3936 2.8850 3.0406
3.6418 3.6749 4.1991 4.2803 5.7811 5.8343 6.5074 6.5088
6.9689 7.0022
k = 0.1951 0.1127 0.3157 ( 14718 PWs) bands (ev):
-43.0028 -43.0028 -8.5133 -8.5119 -6.3241 -6.3237 -1.3187 -1.2178
0.0751 0.4200 0.6300 0.7257 1.2289 1.4039 2.8203 2.9864
3.6096 3.6444 4.2001 4.2787 5.8598 5.9233 6.6026 6.6027
6.9027 6.9298
k = 0.2073 0.1197 0.3157 ( 14712 PWs) bands (ev):
-43.0028 -43.0028 -8.4909 -8.4895 -6.3118 -6.3114 -1.4162 -1.3264
0.0800 0.3976 0.6177 0.6980 1.2317 1.4136 2.7566 2.9325
3.5782 3.6145 4.1919 4.2676 5.9402 6.0145 6.6896 6.6949
6.8574 6.8733
k = 0.2195 0.1267 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.4678 -8.4663 -6.2992 -6.2988 -1.5144 -1.4346
0.0845 0.3750 0.6071 0.6716 1.2343 1.4226 2.6947 2.8797
3.5477 3.5851 4.1765 4.2492 6.0119 6.0968 6.7384 6.7571
6.8683 6.8722
k = 0.2317 0.1338 0.3157 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.4439 -8.4423 -6.2863 -6.2859 -1.6127 -1.5418
0.0884 0.3519 0.5982 0.6467 1.2369 1.4308 2.6352 2.8286
3.5181 3.5563 4.1558 4.2256 6.0616 6.1538 6.7525 6.7733
6.9448 6.9547
k = 0.2439 0.1408 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.4193 -8.4178 -6.2733 -6.2729 -1.7105 -1.6474
0.0911 0.3283 0.5907 0.6237 1.2396 1.4383 2.5787 2.7797
3.4893 3.5282 4.1312 4.1983 6.0776 6.1704 6.7890 6.8128
7.0460 7.0569
k = 0.2561 0.1479 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.3943 -8.3928 -6.2600 -6.2596 -1.8071 -1.7511
0.0924 0.3041 0.5844 0.6025 1.2425 1.4448 2.5258 2.7333
3.4614 3.5009 4.1042 4.1688 6.0590 6.1465 6.8608 6.8924
7.1525 7.1646
k = 0.2683 0.1549 0.3157 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -8.3690 -8.3674 -6.2468 -6.2464 -1.9021 -1.8524
0.0921 0.2796 0.5786 0.5832 1.2458 1.4505 2.4769 2.6898
3.4345 3.4744 4.0759 4.1379 6.0147 6.0950 6.9597 7.0006
7.2607 7.2744
k = 0.2805 0.1619 0.3157 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -8.3434 -8.3418 -6.2335 -6.2332 -1.9951 -1.9510
0.0899 0.2549 0.5659 0.5732 1.2497 1.4551 2.4323 2.6493
3.4085 3.4487 4.0470 4.1067 5.9548 6.0282 7.0744 7.1232
7.3689 7.3847
k = 0.2927 0.1690 0.3157 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -8.3177 -8.3162 -6.2204 -6.2200 -2.0856 -2.0465
0.0860 0.2304 0.5505 0.5675 1.2544 1.4589 2.3924 2.6120
3.3837 3.4239 4.0183 4.0757 5.8863 5.9537 7.1955 7.2503
7.4756 7.4941
k = 0.3049 0.1760 0.3157 ( 14660 PWs) bands (ev):
-43.0027 -43.0027 -8.2922 -8.2906 -6.2074 -6.2071 -2.1732 -2.1385
0.0804 0.2062 0.5367 0.5613 1.2600 1.4617 2.3572 2.5777
3.3599 3.4001 3.9904 4.0455 5.8137 5.8757 7.3157 7.3738
7.5794 7.6008
k = 0.3171 0.1831 0.3157 ( 14654 PWs) bands (ev):
-43.0027 -43.0027 -8.2668 -8.2653 -6.1948 -6.1944 -2.2575 -2.2268
0.0734 0.1826 0.5244 0.5544 1.2665 1.4636 2.3270 2.5465
3.3374 3.3773 3.9636 4.0164 5.7397 5.7968 7.4289 7.4867
7.6784 7.7023
k = 0.3293 0.1901 0.3157 ( 14658 PWs) bands (ev):
-43.0027 -43.0027 -8.2419 -8.2405 -6.1824 -6.1821 -2.3382 -2.3110
0.0651 0.1597 0.5132 0.5466 1.2742 1.4648 2.3016 2.5181
3.3162 3.3556 3.9383 3.9887 5.6658 5.7186 7.5289 7.5820
7.7706 7.7956
k = 0.3415 0.1971 0.3157 ( 14666 PWs) bands (ev):
-43.0027 -43.0027 -8.2176 -8.2162 -6.1705 -6.1703 -2.4150 -2.3910
0.0559 0.1377 0.5028 0.5378 1.2830 1.4653 2.2809 2.4924
3.2963 3.3350 3.9147 3.9627 5.5934 5.6420 7.6099 7.6533
7.8559 7.8781
k = 0.3537 0.2042 0.3157 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -8.1941 -8.1927 -6.1591 -6.1589 -2.4874 -2.4664
0.0462 0.1167 0.4932 0.5282 1.2929 1.4653 2.2647 2.4692
3.2778 3.3155 3.8930 3.9385 5.5234 5.5679 7.6675 7.6979
7.9352 7.9505
k = 0.3659 0.2112 0.3157 ( 14674 PWs) bands (ev):
-43.0027 -43.0027 -8.1715 -8.1702 -6.1483 -6.1481 -2.5553 -2.5369
0.0362 0.0969 0.4841 0.5179 1.3037 1.4649 2.2526 2.4482
3.2609 3.2973 3.8734 3.9162 5.4565 5.4971 7.7006 7.7187
8.0090 8.0159
k = 0.3780 0.2183 0.3157 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -8.1500 -8.1488 -6.1382 -6.1380 -2.6184 -2.6023
0.0262 0.0784 0.4754 0.5072 1.3152 1.4641 2.2443 2.4291
3.2455 3.2802 3.8560 3.8958 5.3934 5.4301 7.7132 7.7223
8.0761 8.0767
k = 0.3902 0.2253 0.3157 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -8.1299 -8.1288 -6.1288 -6.1286 -2.6763 -2.6624
0.0167 0.0612 0.4671 0.4962 1.3274 1.4629 2.2395 2.4116
3.2316 3.2644 3.8407 3.8775 5.3345 5.3674 7.7115 7.7150
8.1310 8.1372
k = 0.4024 0.2323 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.1113 -8.1103 -6.1202 -6.1201 -2.7288 -2.7169
0.0077 0.0455 0.4593 0.4853 1.3399 1.4615 2.2378 2.3955
3.2195 3.2499 3.8275 3.8610 5.2804 5.3095 7.7014 7.7017
8.1796 8.1902
k = 0.4146 0.2394 0.3157 ( 14696 PWs) bands (ev):
-43.0027 -43.0027 -8.0945 -8.0936 -6.1125 -6.1124 -2.7757 -2.7656
-0.0005 0.0313 0.4520 0.4747 1.3526 1.4596 2.2387 2.3804
3.2090 3.2367 3.8165 3.8465 5.2316 5.2570 7.6857 7.6870
8.2208 8.2353
k = 0.4268 0.2464 0.3157 ( 14696 PWs) bands (ev):
-43.0027 -43.0027 -8.0794 -8.0786 -6.1057 -6.1056 -2.8168 -2.8083
-0.0077 0.0186 0.4455 0.4647 1.3651 1.4573 2.2419 2.3663
3.2003 3.2248 3.8076 3.8339 5.1884 5.2101 7.6691 7.6711
8.2539 8.2724
k = 0.4390 0.2535 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.0664 -8.0657 -6.0998 -6.0997 -2.8518 -2.8449
-0.0138 0.0075 0.4398 0.4556 1.3773 1.4544 2.2471 2.3528
3.1933 3.2144 3.8007 3.8230 5.1514 5.1694 7.6534 7.6555
8.2783 8.3011
k = 0.4512 0.2605 0.3157 ( 14718 PWs) bands (ev):
-43.0027 -43.0027 -8.0555 -8.0550 -6.0950 -6.0949 -2.8805 -2.8751
-0.0186 -0.0019 0.4351 0.4476 1.3890 1.4509 2.2539 2.3399
3.1880 3.2053 3.7957 3.8138 5.1209 5.1353 7.6396 7.6415
8.2939 8.3191
k = 0.4634 0.2676 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.0469 -8.0465 -6.0911 -6.0911 -2.9029 -2.8989
-0.0220 -0.0097 0.4316 0.4409 1.4001 1.4465 2.2621 2.3274
3.1844 3.1977 3.7924 3.8062 5.0972 5.1079 7.6284 7.6299
8.3021 8.3236
k = 0.4756 0.2746 0.3157 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.0407 -8.0404 -6.0884 -6.0884 -2.9188 -2.9162
-0.0239 -0.0158 0.4294 0.4356 1.4102 1.4412 2.2714 2.3153
3.1826 3.1915 3.7909 3.8002 5.0806 5.0877 7.6201 7.6212
8.3060 8.3201
k = 0.4878 0.2816 0.3157 ( 14728 PWs) bands (ev):
-43.0027 -43.0027 -8.0369 -8.0368 -6.0867 -6.0867 -2.9281 -2.9268
-0.0243 -0.0203 0.4286 0.4317 1.4195 1.4350 2.2815 2.3035
3.1824 3.1869 3.7909 3.7956 5.0712 5.0748 7.6152 7.6158
8.3086 8.3155
k = 0.5000 0.2887 0.3157 ( 14736 PWs) bands (ev):
-43.0027 -43.0027 -8.0356 -8.0356 -6.0862 -6.0862 -2.9308 -2.9308
-0.0231 -0.0231 0.4294 0.4294 1.4278 1.4278 2.2922 2.2922
3.1838 3.1838 3.7925 3.7925 5.0693 5.0693 7.6137 7.6137
8.3116 8.3116
k = 0.5000 0.2887 0.3157 ( 14736 PWs) bands (ev):
-43.0027 -43.0027 -8.0356 -8.0356 -6.0862 -6.0862 -2.9308 -2.9308
-0.0231 -0.0231 0.4294 0.4294 1.4278 1.4278 2.2922 2.2922
3.1838 3.1838 3.7925 3.7925 5.0693 5.0693 7.6137 7.6137
8.3116 8.3116
k = 0.4931 0.3007 0.3157 ( 14724 PWs) bands (ev):
-43.0027 -43.0027 -8.0353 -8.0352 -6.0860 -6.0860 -2.9345 -2.9262
-0.0515 -0.0070 0.4129 0.4442 1.4270 1.4348 2.2821 2.3015
3.1658 3.1984 3.7941 3.8063 5.0695 5.0710 7.6110 7.6154
8.2706 8.3332
k = 0.4861 0.3127 0.3157 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.0342 -8.0341 -6.0855 -6.0855 -2.9372 -2.9206
-0.0909 -0.0042 0.3966 0.4565 1.4326 1.4471 2.2710 2.3099
3.1445 3.2094 3.8109 3.8350 5.0717 5.0748 7.6070 7.6159
8.2190 8.3008
k = 0.4792 0.3248 0.3157 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.0325 -8.0324 -6.0847 -6.0846 -2.9389 -2.9141
-0.1403 -0.0159 0.3826 0.4661 1.4441 1.4634 2.2590 2.3172
3.1203 3.2170 3.8427 3.8784 5.0760 5.0807 7.6013 7.6151
8.1565 8.2449
k = 0.4722 0.3368 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.0301 -8.0299 -6.0835 -6.0834 -2.9399 -2.9066
-0.1982 -0.0419 0.3727 0.4737 1.4606 1.4821 2.2460 2.3234
3.0935 3.2212 3.8888 3.9356 5.0827 5.0889 7.5932 7.6124
8.0848 8.1764
k = 0.4653 0.3488 0.3157 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -8.0271 -8.0268 -6.0820 -6.0818 -2.9400 -2.8981
-0.2635 -0.0811 0.3676 0.4801 1.4807 1.5019 2.2321 2.3282
3.0648 3.2226 3.9482 4.0056 5.0920 5.0998 7.5813 7.6072
8.0070 8.1001
k = 0.4583 0.3608 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0234 -8.0231 -6.0802 -6.0800 -2.9395 -2.8889
-0.3346 -0.1312 0.3666 0.4860 1.5030 1.5217 2.2171 2.3313
3.0350 3.2216 4.0195 4.0871 5.1045 5.1139 7.5639 7.5983
7.9268 8.0208
k = 0.4514 0.3729 0.3157 ( 14714 PWs) bands (ev):
-43.0027 -43.0027 -8.0192 -8.0189 -6.0781 -6.0779 -2.9384 -2.8788
-0.4100 -0.1895 0.3691 0.4920 1.5260 1.5407 2.2013 2.3324
3.0047 3.2189 4.1009 4.1780 5.1211 5.1320 7.5384 7.5838
7.8481 7.9436
k = 0.4444 0.3849 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0145 -8.0141 -6.0758 -6.0756 -2.9368 -2.8681
-0.4884 -0.2533 0.3740 0.4985 1.5478 1.5593 2.1848 2.3310
2.9749 3.2150 4.1899 4.2759 5.1432 5.1554 7.5020 7.5605
7.7753 7.8736
k = 0.4375 0.3969 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.0093 -8.0088 -6.0732 -6.0730 -2.9348 -2.8568
-0.5684 -0.3205 0.3806 0.5057 1.5653 1.5792 2.1678 2.3268
2.9466 3.2105 4.2837 4.3776 5.1728 5.1857 7.4534 7.5235
7.7136 7.8148
k = 0.4306 0.4090 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.0037 -8.0032 -6.0705 -6.0703 -2.9325 -2.8451
-0.6488 -0.3892 0.3884 0.5138 1.5778 1.6005 2.1507 2.3194
2.9207 3.2059 4.3785 4.4785 5.2132 5.2254 7.3937 7.4701
7.6657 7.7677
k = 0.4236 0.4210 0.3157 ( 14714 PWs) bands (ev):
-43.0027 -43.0027 -7.9978 -7.9973 -6.0677 -6.0674 -2.9302 -2.8331
-0.7283 -0.4579 0.3968 0.5226 1.5865 1.6214 2.1338 2.3087
2.8978 3.2016 4.4699 4.5733 5.2683 5.2779 7.3269 7.4038
7.6287 7.7296
k = 0.4167 0.4330 0.3157 ( 14710 PWs) bands (ev):
-43.0027 -43.0027 -7.9917 -7.9911 -6.0647 -6.0645 -2.9279 -2.8210
-0.8060 -0.5252 0.4057 0.5321 1.5917 1.6412 2.1176 2.2946
2.8786 3.1979 4.5534 4.6563 5.3416 5.3474 7.2569 7.3315
7.5964 7.6964
k = 0.4097 0.4450 0.3157 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -7.9854 -7.9848 -6.0617 -6.0614 -2.9258 -2.8091
-0.8808 -0.5901 0.4146 0.5421 1.5937 1.6597 2.1026 2.2774
2.8632 3.1950 4.6251 4.7237 5.4310 5.4416 7.1872 7.2583
7.5646 7.6649
k = 0.4028 0.4571 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -7.9791 -7.9785 -6.0587 -6.0584 -2.9239 -2.7976
-0.9520 -0.6516 0.4235 0.5525 1.5927 1.6768 2.0890 2.2578
2.8517 3.1931 4.6831 4.7746 5.5374 5.5598 7.1200 7.1874
7.5307 7.6326
k = 0.3958 0.4691 0.3157 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -7.9728 -7.9722 -6.0558 -6.0554 -2.9225 -2.7866
-1.0187 -0.7091 0.4320 0.5630 1.5889 1.6923 2.0771 2.2363
2.8436 3.1920 4.7275 4.8109 5.6615 5.6971 7.0569 7.1210
7.4934 7.5980
k = 0.3889 0.4811 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -7.9667 -7.9661 -6.0529 -6.0525 -2.9215 -2.7765
-1.0801 -0.7617 0.4401 0.5733 1.5829 1.7064 2.0672 2.2141
2.8386 3.1919 4.7601 4.8358 5.8005 5.8489 6.9991 7.0601
7.4520 7.5600
k = 0.3819 0.4932 0.3157 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -7.9609 -7.9602 -6.0502 -6.0498 -2.9211 -2.7675
-1.1357 -0.8090 0.4475 0.5833 1.5753 1.7190 2.0591 2.1918
2.8360 3.1926 4.7833 4.8521 5.9509 6.0114 6.9474 7.0058
7.4063 7.5183
k = 0.3750 0.5052 0.3157 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -7.9554 -7.9547 -6.0476 -6.0473 -2.9213 -2.7598
-1.1846 -0.8506 0.4541 0.5926 1.5667 1.7301 2.0528 2.1706
2.8352 3.1939 4.7992 4.8620 6.1090 6.1808 6.9023 6.9585
7.3562 7.4726
k = 0.3681 0.5172 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -7.9505 -7.9498 -6.0453 -6.0450 -2.9219 -2.7535
-1.2266 -0.8860 0.4599 0.6009 1.5579 1.7396 2.0480 2.1511
2.8357 3.1956 4.8096 4.8673 6.2713 6.3539 6.8642 6.9189
7.3019 7.4232
k = 0.3611 0.5292 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -7.9462 -7.9455 -6.0434 -6.0430 -2.9230 -2.7487
-1.2611 -0.9150 0.4646 0.6080 1.5496 1.7475 2.0445 2.1343
2.8370 3.1976 4.8160 4.8692 6.4339 6.5271 6.8334 6.8870
7.2440 7.3708
k = 0.3542 0.5413 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -7.9426 -7.9419 -6.0417 -6.0413 -2.9243 -2.7453
-1.2880 -0.9375 0.4683 0.6137 1.5424 1.7537 2.0421 2.1206
2.8386 3.1994 4.8195 4.8690 6.5915 6.6943 6.8103 6.8640
7.1832 7.3168
k = 0.3472 0.5533 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -7.9399 -7.9392 -6.0405 -6.0401 -2.9255 -2.7433
-1.3071 -0.9535 0.4709 0.6178 1.5369 1.7582 2.0405 2.1105
2.8400 3.2010 4.8211 4.8676 6.7347 6.7938 6.8267 6.8726
7.1210 7.2643
k = 0.3403 0.5653 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -7.9382 -7.9376 -6.0398 -6.0393 -2.9266 -2.7424
-1.3184 -0.9630 0.4724 0.6202 1.5335 1.7609 2.0395 2.1044
2.8411 3.2021 4.8216 4.8661 6.7799 6.8296 6.8592 6.9800
7.0625 7.2231
k = 0.3333 0.5774 0.3157 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9377 -7.9370 -6.0395 -6.0391 -2.9270 -2.7422
-1.3221 -0.9662 0.4729 0.6210 1.5324 1.7618 2.0392 2.1024
2.8415 3.2025 4.8216 4.8655 6.7777 6.8275 6.9115 7.0250
7.0325 7.2117
k = 0.3333 0.5774 0.3157 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9377 -7.9370 -6.0395 -6.0391 -2.9270 -2.7422
-1.3221 -0.9662 0.4729 0.6210 1.5324 1.7618 2.0392 2.1024
2.8415 3.2025 4.8216 4.8655 6.7777 6.8275 6.9115 7.0250
7.0325 7.2117
k = 0.3262 0.5651 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -7.9383 -7.9376 -6.0398 -6.0394 -2.9264 -2.7422
-1.3183 -0.9630 0.4724 0.6202 1.5336 1.7608 2.0396 2.1045
2.8410 3.2020 4.8218 4.8665 6.7800 6.8298 6.8735 6.9947
7.0464 7.1988
k = 0.3191 0.5528 0.3157 ( 14686 PWs) bands (ev):
-43.0027 -43.0027 -7.9403 -7.9396 -6.0407 -6.0403 -2.9244 -2.7420
-1.3074 -0.9536 0.4711 0.6180 1.5369 1.7581 2.0406 2.1107
2.8397 3.2006 4.8227 4.8699 6.7793 6.8141 6.8349 6.9401
7.0406 7.1475
k = 0.3121 0.5405 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -7.9438 -7.9431 -6.0422 -6.0418 -2.9206 -2.7408
-1.2897 -0.9384 0.4691 0.6146 1.5419 1.7538 2.0423 2.1210
2.8375 3.1982 4.8249 4.8762 6.7232 6.8075 6.8256 6.8963
7.0075 7.0747
k = 0.3050 0.5282 0.3157 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -7.9488 -7.9481 -6.0445 -6.0441 -2.9145 -2.7382
-1.2659 -0.9176 0.4665 0.6102 1.5481 1.7479 2.0447 2.1351
2.8346 3.1949 4.8290 4.8859 6.6475 6.7711 6.8192 6.8957
6.9611 6.9969
k = 0.2979 0.5159 0.3157 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -7.9554 -7.9546 -6.0474 -6.0470 -2.9057 -2.7334
-1.2364 -0.8916 0.4635 0.6052 1.5547 1.7408 2.0481 2.1527
2.8313 3.1908 4.8354 4.8989 6.5697 6.6996 6.8156 6.8923
6.9234 6.9434
k = 0.2908 0.5036 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -7.9636 -7.9628 -6.0511 -6.0507 -2.8939 -2.7261
-1.2018 -0.8607 0.4603 0.6000 1.5609 1.7327 2.0525 2.1736
2.8278 3.1861 4.8442 4.9152 6.4917 6.6231 6.7765 6.8217
6.9307 6.9576
k = 0.2837 0.4914 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -7.9735 -7.9727 -6.0555 -6.0551 -2.8787 -2.7156
-1.1626 -0.8254 0.4570 0.5947 1.5656 1.7240 2.0584 2.1972
2.8247 3.1811 4.8556 4.9349 6.4144 6.5447 6.7153 6.7455
6.9573 6.9911
k = 0.2766 0.4791 0.3157 ( 14722 PWs) bands (ev):
-43.0027 -43.0027 -7.9850 -7.9842 -6.0606 -6.0603 -2.8599 -2.7015
-1.1192 -0.7860 0.4537 0.5896 1.5681 1.7150 2.0660 2.2232
2.8225 3.1762 4.8694 4.9575 6.3386 6.4657 6.6477 6.6718
6.9939 7.0303
k = 0.2695 0.4668 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -7.9982 -7.9973 -6.0666 -6.0662 -2.8370 -2.6835
-1.0722 -0.7427 0.4506 0.5849 1.5674 1.7061 2.0756 2.2510
2.8217 3.1717 4.8852 4.9826 6.2650 6.3868 6.5792 6.6013
7.0362 7.0736
k = 0.2624 0.4545 0.3157 ( 14710 PWs) bands (ev):
-43.0027 -43.0027 -8.0131 -8.0121 -6.0732 -6.0729 -2.8100 -2.6613
-1.0219 -0.6961 0.4476 0.5808 1.5632 1.6972 2.0874 2.2801
2.8230 3.1681 4.9025 5.0098 6.1943 6.3088 6.5123 6.5340
7.0828 7.1204
k = 0.2553 0.4422 0.3157 ( 14706 PWs) bands (ev):
-43.0027 -43.0027 -8.0294 -8.0284 -6.0807 -6.0804 -2.7786 -2.6347
-0.9687 -0.6463 0.4447 0.5773 1.5554 1.6885 2.1015 2.3100
2.8271 3.1657 4.9206 5.0384 6.1270 6.2324 6.4484 6.4701
7.1328 7.1702
k = 0.2482 0.4299 0.3157 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.0473 -8.0463 -6.0889 -6.0886 -2.7428 -2.6034
-0.9131 -0.5937 0.4421 0.5745 1.5443 1.6797 2.1180 2.3401
2.8345 3.1651 4.9386 5.0674 6.0637 6.1580 6.3886 6.4103
7.1857 7.2225
k = 0.2411 0.4177 0.3157 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.0666 -8.0655 -6.0977 -6.0974 -2.7024 -2.5675
-0.8553 -0.5387 0.4395 0.5723 1.5305 1.6705 2.1366 2.3701
2.8459 3.1665 4.9553 5.0957 6.0048 6.0862 6.3335 6.3555
7.2409 7.2768
k = 0.2340 0.4054 0.3157 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.0872 -8.0860 -6.1073 -6.1070 -2.6575 -2.5267
-0.7957 -0.4815 0.4370 0.5708 1.5145 1.6606 2.1572 2.3995
2.8616 3.1704 4.9695 5.1221 5.9505 6.0172 6.2844 6.3067
7.2980 7.3327
k = 0.2270 0.3931 0.3157 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.1090 -8.1078 -6.1175 -6.1172 -2.6079 -2.4812
-0.7346 -0.4225 0.4344 0.5697 1.4971 1.6501 2.1796 2.4282
2.8820 3.1770 4.9799 5.1452 5.9007 5.9513 6.2425 6.2655
7.3563 7.3894
k = 0.2199 0.3808 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.1319 -8.1306 -6.1283 -6.1280 -2.5538 -2.4308
-0.6724 -0.3619 0.4318 0.5690 1.4787 1.6388 2.2036 2.4562
2.9070 3.1866 4.9853 5.1632 5.8548 5.8890 6.2094 6.2334
7.4152 7.4463
k = 0.2128 0.3685 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.1557 -8.1544 -6.1397 -6.1394 -2.4952 -2.3757
-0.6094 -0.3002 0.4292 0.5685 1.4598 1.6269 2.2293 2.4836
2.9364 3.1992 4.9846 5.1747 5.8114 5.8306 6.1870 6.2117
7.4738 7.5021
k = 0.2057 0.3562 0.3157 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.1804 -8.1789 -6.1516 -6.1512 -2.4322 -2.3159
-0.5460 -0.2376 0.4264 0.5681 1.4408 1.6145 2.2566 2.5109
2.9700 3.2150 4.9774 5.1784 5.7678 5.7780 6.1767 6.2019
7.5310 7.5555
k = 0.1986 0.3440 0.3157 ( 14680 PWs) bands (ev):
-43.0027 -43.0027 -8.2057 -8.2042 -6.1639 -6.1636 -2.3650 -2.2516
-0.4826 -0.1746 0.4238 0.5677 1.4220 1.6017 2.2858 2.5383
3.0071 3.2339 4.9636 5.1735 5.7200 5.7343 6.1792 6.2048
7.5849 7.6042
k = 0.1915 0.3317 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.2315 -8.2300 -6.1766 -6.1762 -2.2936 -2.1829
-0.4196 -0.1116 0.4214 0.5672 1.4037 1.5885 2.3169 2.5665
3.0471 3.2558 4.9435 5.1597 5.6729 5.6943 6.1941 6.2206
7.6330 7.6456
k = 0.1844 0.3194 0.3157 ( 14676 PWs) bands (ev):
-43.0027 -43.0027 -8.2577 -8.2561 -6.1896 -6.1893 -2.2183 -2.1099
-0.3575 -0.0491 0.4197 0.5665 1.3860 1.5752 2.3503 2.5958
3.0896 3.2805 4.9179 5.1376 5.6293 5.6553 6.2204 6.2488
7.6698 7.6774
k = 0.1773 0.3071 0.3157 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.2841 -8.2825 -6.2029 -6.2025 -2.1393 -2.0329
-0.2969 0.0123 0.4194 0.5655 1.3691 1.5616 2.3862 2.6267
3.1339 3.3076 4.8875 5.1078 5.5895 5.6176 6.2567 6.2881
7.6836 7.7008
k = 0.1702 0.2948 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.3106 -8.3090 -6.2164 -6.2160 -2.0569 -1.9519
-0.2385 0.0718 0.4213 0.5645 1.3531 1.5478 2.4248 2.6595
3.1796 3.3371 4.8530 5.0714 5.5538 5.5816 6.3018 6.3371
7.6720 7.7065
k = 0.1631 0.2825 0.3157 ( 14696 PWs) bands (ev):
-43.0027 -43.0027 -8.3371 -8.3355 -6.2300 -6.2296 -1.9714 -1.8673
-0.1831 0.1283 0.4268 0.5635 1.3379 1.5339 2.4663 2.6945
3.2261 3.3684 4.8150 5.0293 5.5224 5.5479 6.3544 6.3939
7.6321 7.6862
k = 0.1560 0.2702 0.3157 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.3633 -8.3618 -6.2436 -6.2432 -1.8830 -1.7792
-0.1318 0.1807 0.4375 0.5629 1.3236 1.5198 2.5109 2.7319
3.2732 3.4013 4.7740 4.9824 5.4955 5.5172 6.4132 6.4572
7.5636 7.6356
k = 0.1489 0.2580 0.3157 ( 14690 PWs) bands (ev):
-43.0027 -43.0027 -8.3893 -8.3878 -6.2572 -6.2568 -1.7922 -1.6880
-0.0856 0.2277 0.4554 0.5629 1.3102 1.5056 2.5585 2.7717
3.3204 3.4355 4.7301 4.9311 5.4732 5.4899 6.4771 6.5257
7.4701 7.5551
k = 0.1418 0.2457 0.3157 ( 14684 PWs) bands (ev):
-43.0027 -43.0027 -8.4149 -8.4133 -6.2708 -6.2703 -1.6994 -1.5939
-0.0458 0.2689 0.4813 0.5641 1.2976 1.4913 2.6091 2.8139
3.3676 3.4706 4.6835 4.8760 5.4555 5.4667 6.5446 6.5983
7.3582 7.4497
k = 0.1348 0.2334 0.3157 ( 14680 PWs) bands (ev):
-43.0027 -43.0027 -8.4399 -8.4384 -6.2841 -6.2837 -1.6050 -1.4972
-0.0133 0.3052 0.5142 0.5678 1.2856 1.4769 2.6625 2.8584
3.4144 3.5064 4.6340 4.8173 5.4425 5.4478 6.6140 6.6740
7.2353 7.3264
k = 0.1277 0.2211 0.3157 ( 14692 PWs) bands (ev):
-43.0027 -43.0027 -8.4642 -8.4627 -6.2972 -6.2968 -1.5097 -1.3983
0.0114 0.3385 0.5483 0.5784 1.2744 1.4623 2.7185 2.9050
3.4607 3.5426 4.5815 4.7550 5.4335 5.4343 6.6816 6.7518
7.1103 7.1923
k = 0.1206 0.2088 0.3157 ( 14680 PWs) bands (ev):
-43.0027 -43.0027 -8.4878 -8.4864 -6.3100 -6.3096 -1.4140 -1.2977
0.0289 0.3705 0.5685 0.6090 1.2639 1.4477 2.7767 2.9533
3.5065 3.5790 4.5260 4.6892 5.4242 5.4306 6.7348 6.8299
6.9994 7.0538
k = 0.1135 0.1965 0.3157 ( 14680 PWs) bands (ev):
-43.0027 -43.0027 -8.5105 -8.5091 -6.3225 -6.3221 -1.3186 -1.1959
0.0405 0.4018 0.5812 0.6515 1.2539 1.4330 2.8367 3.0029
3.5515 3.6154 4.4671 4.6200 5.4198 5.4316 6.7257 6.8976
6.9132 6.9655
k = 0.1064 0.1843 0.3157 ( 14696 PWs) bands (ev):
-43.0028 -43.0028 -8.5323 -8.5310 -6.3345 -6.3341 -1.2242 -1.0936
0.0476 0.4325 0.5955 0.6959 1.2446 1.4183 2.8978 3.0532
3.5957 3.6518 4.4048 4.5472 5.4204 5.4370 6.6348 6.7689
6.9749 7.0141
k = 0.0993 0.1720 0.3157 ( 14704 PWs) bands (ev):
-43.0028 -43.0028 -8.5531 -8.5518 -6.3461 -6.3457 -1.1316 -0.9917
0.0523 0.4625 0.6126 0.7398 1.2359 1.4035 2.9596 3.1035
3.6392 3.6878 4.3392 4.4709 5.4259 5.4466 6.5205 6.6347
7.0484 7.0898
k = 0.0922 0.1597 0.3157 ( 14716 PWs) bands (ev):
-43.0028 -43.0028 -8.5727 -8.5715 -6.3571 -6.3567 -1.0418 -0.8912
0.0563 0.4922 0.6319 0.7821 1.2280 1.3886 3.0212 3.1531
3.6820 3.7236 4.2704 4.3914 5.4359 5.4602 6.4058 6.5065
7.1249 7.1683
k = 0.0851 0.1474 0.3157 ( 14712 PWs) bands (ev):
-43.0028 -43.0028 -8.5911 -8.5900 -6.3674 -6.3671 -0.9555 -0.7936
0.0613 0.5228 0.6524 0.8225 1.2208 1.3735 3.0818 3.2009
3.7241 3.7589 4.1988 4.3091 5.4503 5.4772 6.2967 6.3861
7.2013 7.2456
k = 0.0780 0.1351 0.3157 ( 14698 PWs) bands (ev):
-43.0028 -43.0028 -8.6083 -8.6073 -6.3772 -6.3769 -0.8736 -0.7008
0.0694 0.5552 0.6725 0.8605 1.2144 1.3582 3.1406 3.2460
3.7655 3.7937 4.1253 4.2246 5.4685 5.4973 6.1958 6.2747
7.2754 7.3195
k = 0.0709 0.1228 0.3157 ( 14714 PWs) bands (ev):
-43.0028 -43.0028 -8.6242 -8.6233 -6.3863 -6.3859 -0.7971 -0.6149
0.0827 0.5904 0.6908 0.8960 1.2089 1.3426 3.1964 3.2872
3.8061 3.8276 4.0510 4.1394 5.4900 5.5199 6.1040 6.1730
7.3453 7.3881
k = 0.0638 0.1106 0.3157 ( 14714 PWs) bands (ev):
-43.0028 -43.0028 -8.6388 -8.6379 -6.3946 -6.3943 -0.7266 -0.5388
0.1035 0.6293 0.7060 0.9290 1.2043 1.3265 3.2482 3.3234
3.8456 3.8597 3.9777 4.0554 5.5141 5.5444 6.0220 6.0815
7.4088 7.4493
k = 0.0567 0.0983 0.3157 ( 14722 PWs) bands (ev):
-43.0028 -43.0028 -8.6519 -8.6511 -6.4021 -6.4019 -0.6625 -0.4751
0.1337 0.6716 0.7172 0.9595 1.2005 1.3098 3.2947 3.3531
3.8805 3.8860 3.9104 3.9788 5.5401 5.5698 5.9499 6.0004
7.4637 7.5009
k = 0.0496 0.0860 0.3157 ( 14714 PWs) bands (ev):
-43.0028 -43.0028 -8.6636 -8.6628 -6.4089 -6.4086 -0.6053 -0.4254
0.1745 0.7125 0.7284 0.9874 1.1973 1.2921 3.3345 3.3750
3.8396 3.8701 3.9226 3.9481 5.5669 5.5953 5.8877 5.9298
7.5080 7.5407
k = 0.0426 0.0737 0.3157 ( 14718 PWs) bands (ev):
-43.0028 -43.0028 -8.6737 -8.6731 -6.4148 -6.4146 -0.5548 -0.3900
0.2250 0.7196 0.7704 1.0128 1.1946 1.2734 3.3658 3.3877
3.7842 3.8078 3.9566 3.9686 5.5936 5.6199 5.8351 5.8694
7.5400 7.5674
k = 0.0355 0.0614 0.3157 ( 14730 PWs) bands (ev):
-43.0028 -43.0028 -8.6824 -8.6819 -6.4198 -6.4196 -0.5109 -0.3674
0.2827 0.7133 0.8212 1.0354 1.1919 1.2534 3.3863 3.3908
3.7395 3.7496 3.9878 3.9944 5.6189 5.6423 5.7922 5.8191
7.5595 7.5812
k = 0.0284 0.0491 0.3157 ( 14740 PWs) bands (ev):
-43.0028 -43.0028 -8.6895 -8.6891 -6.4240 -6.4238 -0.4733 -0.3553
0.3443 0.6997 0.8729 1.0547 1.1888 1.2323 3.3847 3.3950
3.7037 3.7085 4.0149 4.0183 5.6416 5.6609 5.7589 5.7789
7.5684 7.5846
k = 0.0213 0.0369 0.3157 ( 14746 PWs) bands (ev):
-43.0028 -43.0028 -8.6950 -8.6947 -6.4272 -6.4271 -0.4413 -0.3514
0.4065 0.6788 0.9235 1.0692 1.1851 1.2107 3.3741 3.3912
3.6761 3.6867 4.0371 4.0385 5.6598 5.6740 5.7360 5.7490
7.5699 7.5812
k = 0.0142 0.0246 0.3157 ( 14740 PWs) bands (ev):
-43.0028 -43.0028 -8.6990 -8.6988 -6.4295 -6.4294 -0.4145 -0.3542
0.4664 0.6505 0.9712 1.0760 1.1809 1.1912 3.3636 3.3796
3.6624 3.6733 4.0535 4.0539 5.6716 5.6792 5.7245 5.7301
7.5679 7.5749
k = 0.0071 0.0123 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7014 -8.7012 -6.4309 -6.4309 -0.3926 -0.3623
0.5220 0.6147 1.0137 1.0700 1.1766 1.1783 3.3576 3.3669
3.6584 3.6649 4.0635 4.0635 5.6758 5.6785 5.7216 5.7224
7.5658 7.5691
k = 0.0000 0.0000 0.3157 ( 14732 PWs) bands (ev):
-43.0028 -43.0028 -8.7021 -8.7021 -6.4314 -6.4314 -0.3752 -0.3752
0.5717 0.5717 1.0482 1.0482 1.1744 1.1744 3.3587 3.3587
3.6600 3.6600 4.0668 4.0668 5.6768 5.6768 5.7212 5.7212
7.5659 7.5659
k = 0.5000 0.2887 0.3157 ( 14736 PWs) bands (ev):
-43.0027 -43.0027 -8.0356 -8.0356 -6.0862 -6.0862 -2.9308 -2.9308
-0.0231 -0.0231 0.4294 0.4294 1.4278 1.4278 2.2922 2.2922
3.1838 3.1838 3.7925 3.7925 5.0693 5.0693 7.6137 7.6137
8.3116 8.3116
k = 0.5000 0.2887 0.3020 ( 14718 PWs) bands (ev):
-43.0027 -43.0027 -8.0356 -8.0356 -6.0863 -6.0862 -2.9304 -2.9293
-0.0265 -0.0199 0.4261 0.4340 1.4034 1.4424 2.2761 2.3100
3.1813 3.1885 3.7889 3.7897 5.0742 5.0792 7.6095 7.6189
8.3113 8.3189
k = 0.5000 0.2887 0.2883 ( 14706 PWs) bands (ev):
-43.0027 -43.0027 -8.0358 -8.0358 -6.0865 -6.0863 -2.9281 -2.9259
-0.0300 -0.0170 0.4240 0.4401 1.3701 1.4470 2.2622 2.3283
3.1808 3.1950 3.7794 3.7806 5.0939 5.1035 7.6068 7.6252
8.3069 8.3209
k = 0.5000 0.2887 0.2746 ( 14710 PWs) bands (ev):
-43.0027 -43.0027 -8.0360 -8.0360 -6.0869 -6.0866 -2.9239 -2.9207
-0.0337 -0.0144 0.4228 0.4476 1.3296 1.4419 2.2502 2.3455
3.1824 3.2033 3.7653 3.7664 5.1275 5.1410 7.6065 7.6330
8.2781 8.2888
k = 0.5000 0.2887 0.2608 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0363 -8.0362 -6.0874 -6.0869 -2.9179 -2.9137
-0.0374 -0.0121 0.4222 0.4565 1.2834 1.4286 2.2391 2.3600
3.1860 3.2131 3.7483 3.7487 5.1735 5.1903 7.6094 7.6433
8.2284 8.2362
k = 0.5000 0.2887 0.2471 ( 14706 PWs) bands (ev):
-43.0027 -43.0027 -8.0367 -8.0366 -6.0879 -6.0874 -2.9101 -2.9050
-0.0413 -0.0103 0.4219 0.4665 1.2334 1.4089 2.2275 2.3700
3.1917 3.2241 3.7291 3.7301 5.2305 5.2496 7.6165 7.6569
8.1663 8.1731
k = 0.5000 0.2887 0.2334 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0371 -8.0370 -6.0886 -6.0879 -2.9008 -2.8948
-0.0452 -0.0089 0.4214 0.4774 1.1814 1.3850 2.2138 2.3740
3.1994 3.2360 3.7097 3.7123 5.2968 5.3175 7.6285 7.6747
8.0969 8.1034
k = 0.5000 0.2887 0.2196 ( 14716 PWs) bands (ev):
-43.0027 -43.0027 -8.0376 -8.0375 -6.0893 -6.0886 -2.8899 -2.8831
-0.0491 -0.0081 0.4203 0.4884 1.1294 1.3592 2.1965 2.3709
3.2088 3.2485 3.6917 3.6964 5.3709 5.3925 7.6458 7.6973
8.0232 8.0304
k = 0.5000 0.2887 0.2059 ( 14716 PWs) bands (ev):
-43.0027 -43.0027 -8.0381 -8.0380 -6.0901 -6.0893 -2.8777 -2.8702
-0.0531 -0.0078 0.4181 0.4985 1.0797 1.3336 2.1747 2.3599
3.2200 3.2614 3.6764 3.6833 5.4513 5.4733 7.6678 7.7248
7.9480 7.9569
k = 0.5000 0.2887 0.1922 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.0387 -8.0386 -6.0910 -6.0901 -2.8644 -2.8563
-0.0572 -0.0081 0.4143 0.5062 1.0348 1.3104 2.1474 2.3407
3.2326 3.2745 3.6645 3.6733 5.5369 5.5588 7.6919 7.7550
7.8754 7.8873
k = 0.5000 0.2887 0.1785 ( 14708 PWs) bands (ev):
-43.0027 -43.0027 -8.0393 -8.0391 -6.0918 -6.0910 -2.8501 -2.8415
-0.0613 -0.0090 0.4085 0.5098 0.9975 1.2912 2.1145 2.3136
3.2466 3.2877 3.6560 3.6668 5.6264 5.6479 7.7064 7.7632
7.8316 7.8346
k = 0.5000 0.2887 0.1647 ( 14714 PWs) bands (ev):
-43.0027 -43.0027 -8.0399 -8.0398 -6.0927 -6.0919 -2.8351 -2.8262
-0.0654 -0.0106 0.4003 0.5070 0.9708 1.2774 2.0761 2.2790
3.2616 3.3008 3.6509 3.6632 5.7188 5.7398 7.6812 7.7065
7.8296 7.8602
k = 0.5000 0.2887 0.1510 ( 14718 PWs) bands (ev):
-43.0027 -43.0027 -8.0405 -8.0404 -6.0936 -6.0927 -2.8196 -2.8106
-0.0694 -0.0128 0.3898 0.4964 0.9568 1.2700 2.0324 2.2378
3.2772 3.3138 3.6488 3.6623 5.8132 5.8334 7.6249 7.6379
7.8635 7.9082
k = 0.5000 0.2887 0.1373 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.0411 -8.0410 -6.0945 -6.0936 -2.8040 -2.7949
-0.0733 -0.0156 0.3771 0.4779 0.9563 1.2696 1.9841 2.1910
3.2933 3.3267 3.6492 3.6633 5.9084 5.9279 7.5625 7.5709
7.9103 7.9610
k = 0.5000 0.2887 0.1236 ( 14712 PWs) bands (ev):
-43.0027 -43.0027 -8.0417 -8.0416 -6.0953 -6.0945 -2.7884 -2.7796
-0.0770 -0.0191 0.3627 0.4532 0.9684 1.2763 1.9319 2.1396
3.3093 3.3392 3.6514 3.6658 6.0034 6.0221 7.5015 7.5076
7.9599 8.0139
k = 0.5000 0.2887 0.1098 ( 14704 PWs) bands (ev):
-43.0027 -43.0027 -8.0422 -8.0421 -6.0961 -6.0953 -2.7733 -2.7648
-0.0803 -0.0234 0.3472 0.4246 0.9911 1.2900 1.8764 2.0846
3.3250 3.3513 3.6549 3.6690 6.0972 6.1151 7.4443 7.4491
8.0047 8.0600
k = 0.5000 0.2887 0.0961 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.0428 -8.0427 -6.0968 -6.0961 -2.7588 -2.7509
-0.0831 -0.0284 0.3313 0.3948 1.0222 1.3102 1.8185 2.0271
3.3400 3.3626 3.6592 3.6726 6.1884 6.2055 7.3921 7.3959
8.0347 8.0889
k = 0.5000 0.2887 0.0824 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0432 -8.0431 -6.0975 -6.0968 -2.7454 -2.7382
-0.0852 -0.0341 0.3159 0.3659 1.0601 1.3363 1.7591 1.9678
3.3539 3.3730 3.6638 3.6761 6.2756 6.2917 7.3457 7.3488
8.0403 8.0902
k = 0.5000 0.2887 0.0686 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -8.0436 -8.0436 -6.0980 -6.0975 -2.7334 -2.7270
-0.0864 -0.0405 0.3017 0.3395 1.1033 1.3674 1.6991 1.9077
3.3665 3.3821 3.6685 3.6793 6.3569 6.3717 7.3055 7.3081
8.0209 8.0639
k = 0.5000 0.2887 0.0549 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -8.0440 -8.0439 -6.0985 -6.0980 -2.7229 -2.7176
-0.0865 -0.0474 0.2894 0.3167 1.1507 1.4016 1.6404 1.8475
3.3775 3.3897 3.6728 3.6819 6.4302 6.4433 7.2722 7.2743
7.9863 8.0216
k = 0.5000 0.2887 0.0412 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -8.0443 -8.0442 -6.0988 -6.0985 -2.7143 -2.7102
-0.0855 -0.0545 0.2796 0.2982 1.2016 1.4344 1.5875 1.7879
3.3866 3.3957 3.6767 3.6837 6.4928 6.5036 7.2460 7.2476
7.9485 7.9757
k = 0.5000 0.2887 0.0275 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0445 -8.0444 -6.0990 -6.0988 -2.7078 -2.7050
-0.0831 -0.0617 0.2728 0.2843 1.2550 1.4475 1.5585 1.7296
3.3936 3.3996 3.6800 3.6848 6.5415 6.5494 7.2272 7.2283
7.9166 7.9352
k = 0.5000 0.2887 0.0137 ( 14702 PWs) bands (ev):
-43.0027 -43.0027 -8.0446 -8.0446 -6.0992 -6.0990 -2.7035 -2.7021
-0.0794 -0.0684 0.2695 0.2749 1.3101 1.4167 1.5777 1.6737
3.3985 3.4015 3.6825 3.6849 6.5733 6.5775 7.2160 7.2165
7.8969 7.9063
k = 0.5000 0.2887-0.0000 ( 14698 PWs) bands (ev):
-43.0027 -43.0027 -8.0446 -8.0446 -6.0992 -6.0992 -2.7016 -2.7016
-0.0744 -0.0744 0.2701 0.2701 1.3654 1.3654 1.6217 1.6217
3.4011 3.4011 3.6841 3.6841 6.5857 6.5857 7.2124 7.2124
7.8931 7.8931
k = 0.3333 0.5774-0.0000 ( 14670 PWs) bands (ev):
-43.0027 -43.0027 -7.9401 -7.9393 -6.0799 -6.0770 -2.6472 -2.4436
-1.3509 -1.0127 0.7013 0.7596 0.9964 1.0049 1.9867 2.0451
2.3334 2.3717 5.6843 5.6939 6.1734 6.5313 7.7892 7.8477
7.9216 7.9407
k = 0.3333 0.5774 0.0137 ( 14661 PWs) bands (ev):
-43.0027 -43.0027 -7.9401 -7.9393 -6.0798 -6.0768 -2.6486 -2.4452
-1.3507 -1.0125 0.7034 0.7634 0.9948 1.0023 1.9918 2.0439
2.3374 2.3708 5.6883 5.6978 6.1698 6.5261 7.7883 7.8432
7.9198 7.9400
k = 0.3333 0.5774 0.0275 ( 14667 PWs) bands (ev):
-43.0027 -43.0027 -7.9400 -7.9392 -6.0792 -6.0763 -2.6530 -2.4499
-1.3503 -1.0119 0.7091 0.7749 0.9907 0.9945 2.0065 2.0406
2.3477 2.3697 5.7004 5.7092 6.1587 6.5102 7.7855 7.8279
7.9146 7.9367
k = 0.3333 0.5774 0.0412 ( 14676 PWs) bands (ev):
-43.0027 -43.0027 -7.9400 -7.9392 -6.0783 -6.0755 -2.6601 -2.4577
-1.3497 -1.0109 0.7174 0.7938 0.9819 0.9856 2.0304 2.0351
2.3524 2.3799 5.7203 5.7282 6.1399 6.4831 7.7804 7.7927
7.9059 7.9061
k = 0.3333 0.5774 0.0549 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -7.9399 -7.9391 -6.0771 -6.0743 -2.6698 -2.4682
-1.3488 -1.0094 0.7260 0.8199 0.9653 0.9827 2.0277 2.0623
2.3456 2.4067 5.7479 5.7544 6.1127 6.4439 7.7222 7.7724
7.8169 7.8602
k = 0.3333 0.5774 0.0686 ( 14697 PWs) bands (ev):
-43.0027 -43.0027 -7.9398 -7.9390 -6.0755 -6.0729 -2.6819 -2.4812
-1.3477 -1.0077 0.7317 0.8526 0.9451 0.9855 2.0186 2.1012
2.3348 2.4423 5.7828 5.7876 6.0766 6.3920 7.6264 7.7219
7.7603 7.8213
k = 0.3333 0.5774 0.0824 ( 14694 PWs) bands (ev):
-43.0027 -43.0027 -7.9397 -7.9389 -6.0737 -6.0711 -2.6960 -2.4964
-1.3464 -1.0056 0.7314 0.8915 0.9224 0.9980 2.0083 2.1456
2.3216 2.4841 5.8246 5.8272 6.0307 6.3268 7.5250 7.6326
7.7426 7.7851
k = 0.3333 0.5774 0.0961 ( 14700 PWs) bands (ev):
-43.0027 -43.0027 -7.9396 -7.9388 -6.0716 -6.0692 -2.7118 -2.5135
-1.3449 -1.0031 0.7237 0.8977 0.9359 1.0220 1.9970 2.1946
2.3066 2.5309 5.8728 5.8730 5.9748 6.2488 7.4279 7.5532
7.7179 7.7458
k = 0.3333 0.5774 0.1098 ( 14691 PWs) bands (ev):
-43.0027 -43.0027 -7.9394 -7.9387 -6.0693 -6.0670 -2.7290 -2.5320
-1.3432 -1.0005 0.7093 0.8719 0.9849 1.0569 1.9852 2.2469
2.2903 2.5818 5.9086 5.9228 5.9273 6.1599 7.3391 7.4852
7.6852 7.7019
k = 0.3333 0.5774 0.1236 ( 14685 PWs) bands (ev):
-43.0027 -43.0027 -7.9393 -7.9385 -6.0668 -6.0646 -2.7472 -2.5515
-1.3414 -0.9976 0.6901 0.8455 1.0379 1.1011 1.9734 2.2730
2.3015 2.6357 5.8327 5.9703 5.9870 6.0683 7.2605 7.4284
7.6446 7.6529
k = 0.3333 0.5774 0.1373 ( 14685 PWs) bands (ev):
-43.0027 -43.0027 -7.9391 -7.9384 -6.0642 -6.0622 -2.7660 -2.5717
-1.3395 -0.9946 0.6680 0.8191 1.0936 1.1523 1.9623 2.2550
2.3576 2.6916 5.7483 5.9326 6.0515 6.0586 7.1928 7.3820
7.5968 7.5993
k = 0.3333 0.5774 0.1510 ( 14685 PWs) bands (ev):
-43.0027 -43.0027 -7.9390 -7.9382 -6.0614 -6.0596 -2.7851 -2.5920
-1.3376 -0.9915 0.6446 0.7932 1.1510 1.2088 1.9525 2.2369
2.4141 2.7486 5.6570 5.8246 6.1178 6.1201 7.1356 7.3445
7.5420 7.5433
k = 0.3333 0.5774 0.1647 ( 14697 PWs) bands (ev):
-43.0027 -43.0027 -7.9388 -7.9381 -6.0587 -6.0570 -2.8041 -2.6122
-1.3356 -0.9883 0.6210 0.7683 1.2088 1.2689 1.9446 2.2188
2.4702 2.8060 5.5608 5.7090 6.1851 6.1919 7.0879 7.3144
7.4820 7.4856
k = 0.3333 0.5774 0.1785 ( 14697 PWs) bands (ev):
-43.0027 -43.0027 -7.9386 -7.9379 -6.0559 -6.0545 -2.8226 -2.6319
-1.3337 -0.9851 0.5979 0.7446 1.2655 1.3313 1.9395 2.2012
2.5251 2.8626 5.4622 5.5922 6.2556 6.2663 7.0486 7.2904
7.4207 7.4253
k = 0.3333 0.5774 0.1922 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9385 -7.9377 -6.0532 -6.0520 -2.8404 -2.6508
-1.3318 -0.9820 0.5759 0.7224 1.3194 1.3945 1.9380 2.1844
2.5779 2.9177 5.3635 5.4772 6.3277 6.3422 7.0165 7.2712
7.3596 7.3642
k = 0.3333 0.5774 0.2059 ( 14676 PWs) bands (ev):
-43.0027 -43.0027 -7.9383 -7.9376 -6.0507 -6.0496 -2.8571 -2.6685
-1.3300 -0.9791 0.5554 0.7020 1.3689 1.4572 1.9408 2.1685
2.6279 2.9704 5.2670 5.3663 6.4001 6.4184 6.9904 7.2559
7.3001 7.3039
k = 0.3333 0.5774 0.2196 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9382 -7.9375 -6.0483 -6.0473 -2.8725 -2.6848
-1.3283 -0.9763 0.5368 0.6836 1.4124 1.5179 1.9484 2.1539
2.6743 3.0197 5.1749 5.2617 6.4714 6.4939 6.9694 7.2437
7.2438 7.2461
k = 0.3333 0.5774 0.2334 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9380 -7.9373 -6.0461 -6.0453 -2.8863 -2.6994
-1.3267 -0.9738 0.5203 0.6674 1.4489 1.5752 1.9606 2.1408
2.7162 3.0648 5.0895 5.1653 6.5399 6.5669 6.9525 7.1917
7.1924 7.2342
k = 0.3333 0.5774 0.2471 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9379 -7.9372 -6.0442 -6.0435 -2.8984 -2.7121
-1.3254 -0.9716 0.5061 0.6534 1.4779 1.6275 1.9764 2.1294
2.7530 3.1048 5.0128 5.0793 6.6039 6.6356 6.9392 7.1442
7.1455 7.2267
k = 0.3333 0.5774 0.2608 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9378 -7.9371 -6.0425 -6.0419 -2.9085 -2.7227
-1.3242 -0.9697 0.4943 0.6419 1.4996 1.6732 1.9942 2.1199
2.7841 3.1388 4.9469 5.0054 6.6613 6.6979 6.9288 7.1029
7.1060 7.2210
k = 0.3333 0.5774 0.2746 ( 14664 PWs) bands (ev):
-43.0027 -43.0027 -7.9378 -7.9371 -6.0412 -6.0407 -2.9165 -2.7311
-1.3233 -0.9682 0.4850 0.6328 1.5150 1.7107 2.0116 2.1123
2.8089 3.1661 4.8934 4.9456 6.7097 6.7511 6.9211 7.0695
7.0744 7.2168
k = 0.3333 0.5774 0.2883 ( 14688 PWs) bands (ev):
-43.0027 -43.0027 -7.9377 -7.9370 -6.0403 -6.0398 -2.9223 -2.7373
-1.3226 -0.9671 0.4783 0.6263 1.5250 1.7386 2.0262 2.1068
2.8269 3.1861 4.8539 4.9016 6.7466 6.7923 6.9157 7.0450
7.0513 7.2139
k = 0.3333 0.5774 0.3020 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9377 -7.9370 -6.0397 -6.0393 -2.9258 -2.7409
-1.3222 -0.9664 0.4743 0.6223 1.5306 1.7559 2.0358 2.1035
2.8378 3.1984 4.8297 4.8746 6.7698 6.8185 6.9125 7.0300
7.0372 7.2122
k = 0.3333 0.5774 0.3157 ( 14682 PWs) bands (ev):
-43.0027 -43.0027 -7.9377 -7.9370 -6.0395 -6.0391 -2.9270 -2.7422
-1.3221 -0.9662 0.4729 0.6210 1.5324 1.7618 2.0392 2.1024
2.8415 3.2025 4.8216 4.8655 6.7777 6.8275 6.9115 7.0250
7.0325 7.2117
Writing output data file LiAlTe2.save
init_run : 1.17s CPU 0.74s WALL ( 1 calls)
electrons : 277.34s CPU 181.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.11s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 277.34s CPU 181.64s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.02s CPU 0.01s WALL ( 1 calls)
newd : 0.31s CPU 0.19s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.62s CPU 0.70s WALL ( 302 calls)
cegterg : 233.32s CPU 154.89s WALL ( 352 calls)
Called by sum_band:
Called by *egterg:
h_psi : 200.75s CPU 123.99s WALL ( 6126 calls)
s_psi : 7.75s CPU 4.87s WALL ( 6126 calls)
g_psi : 0.52s CPU 0.40s WALL ( 5472 calls)
cdiaghg : 29.12s CPU 23.21s WALL ( 5774 calls)
cegterg:over : 8.21s CPU 6.23s WALL ( 5472 calls)
cegterg:upda : 11.10s CPU 8.33s WALL ( 5472 calls)
cegterg:last : 3.96s CPU 3.10s WALL ( 1146 calls)
cdiaghg:chol : 1.91s CPU 1.52s WALL ( 5774 calls)
cdiaghg:inve : 0.65s CPU 0.53s WALL ( 5774 calls)
cdiaghg:para : 1.80s CPU 1.43s WALL ( 11548 calls)
Called by h_psi:
h_psi:vloc : 183.07s CPU 111.92s WALL ( 6126 calls)
h_psi:vnl : 17.27s CPU 11.77s WALL ( 6126 calls)
add_vuspsi : 9.06s CPU 6.07s WALL ( 6126 calls)
General routines
calbec : 8.18s CPU 5.68s WALL ( 6126 calls)
fft : 0.03s CPU 0.02s WALL ( 15 calls)
fftw : 173.88s CPU 105.64s WALL ( 368012 calls)
davcio : 0.28s CPU 1.49s WALL ( 604 calls)
Parallel routines
fft_scatter : 56.86s CPU 37.03s WALL ( 368027 calls)
PWSCF : 4m57.91s CPU 3m32.99s WALL
This run was terminated on: 6: 2:11 11Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=