Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaHg2.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 29 8 1985 577 94 Max 68 30 9 1990 594 99 Sum 2437 1069 313 71527 21101 3483 bravais-lattice index = 14 lattice parameter (alat) = 9.2483 a.u. unit-cell volume = 499.8560 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.248319 celldm(2)= 1.000000 celldm(3)= 0.729669 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 0.729669 ) 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 1.370484 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Hg 12.00 200.59000 Hg( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 347 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0131579 0.0075967 -0.0000000), wk = 0.0028818 k( 3) = ( 0.0263158 0.0151934 -0.0000000), wk = 0.0028818 k( 4) = ( 0.0394737 0.0227901 -0.0000000), wk = 0.0028818 k( 5) = ( 0.0526316 0.0303869 -0.0000000), wk = 0.0028818 k( 6) = ( 0.0657895 0.0379836 -0.0000000), wk = 0.0028818 k( 7) = ( 0.0789474 0.0455803 -0.0000000), wk = 0.0028818 k( 8) = ( 0.0921053 0.0531770 -0.0000000), wk = 0.0028818 k( 9) = ( 0.1052632 0.0607737 -0.0000000), wk = 0.0028818 k( 10) = ( 0.1184210 0.0683704 -0.0000000), wk = 0.0028818 k( 11) = ( 0.1315790 0.0759671 -0.0000000), wk = 0.0028818 k( 12) = ( 0.1447368 0.0835639 -0.0000000), wk = 0.0028818 k( 13) = ( 0.1578947 0.0911606 -0.0000000), wk = 0.0028818 k( 14) = ( 0.1710526 0.0987573 -0.0000000), wk = 0.0028818 k( 15) = ( 0.1842105 0.1063540 -0.0000000), wk = 0.0028818 k( 16) = ( 0.1973684 0.1139507 -0.0000000), wk = 0.0028818 k( 17) = ( 0.2105263 0.1215474 -0.0000000), wk = 0.0028818 k( 18) = ( 0.2236842 0.1291441 -0.0000000), wk = 0.0028818 k( 19) = ( 0.2368421 0.1367409 -0.0000000), wk = 0.0028818 k( 20) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028818 k( 21) = ( 0.2631579 0.1519343 -0.0000000), wk = 0.0028818 k( 22) = ( 0.2763158 0.1595310 -0.0000000), wk = 0.0028818 k( 23) = ( 0.2894737 0.1671277 -0.0000000), wk = 0.0028818 k( 24) = ( 0.3026316 0.1747244 -0.0000000), wk = 0.0028818 k( 25) = ( 0.3157895 0.1823211 -0.0000000), wk = 0.0028818 k( 26) = ( 0.3289474 0.1899179 -0.0000000), wk = 0.0028818 k( 27) = ( 0.3421053 0.1975146 -0.0000000), wk = 0.0028818 k( 28) = ( 0.3552632 0.2051113 -0.0000000), wk = 0.0028818 k( 29) = ( 0.3684211 0.2127080 -0.0000000), wk = 0.0028818 k( 30) = ( 0.3815789 0.2203047 -0.0000000), wk = 0.0028818 k( 31) = ( 0.3947368 0.2279014 -0.0000000), wk = 0.0028818 k( 32) = ( 0.4078947 0.2354981 -0.0000000), wk = 0.0028818 k( 33) = ( 0.4210526 0.2430948 -0.0000000), wk = 0.0028818 k( 34) = ( 0.4342105 0.2506916 -0.0000000), wk = 0.0028818 k( 35) = ( 0.4473684 0.2582883 -0.0000000), wk = 0.0028818 k( 36) = ( 0.4605263 0.2658850 -0.0000000), wk = 0.0028818 k( 37) = ( 0.4736842 0.2734817 -0.0000000), wk = 0.0028818 k( 38) = ( 0.4868421 0.2810784 -0.0000000), wk = 0.0028818 k( 39) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028818 k( 40) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028818 k( 41) = ( 0.4924242 0.3017967 -0.0000000), wk = 0.0028818 k( 42) = ( 0.4848485 0.3149183 -0.0000000), wk = 0.0028818 k( 43) = ( 0.4772727 0.3280399 -0.0000000), wk = 0.0028818 k( 44) = ( 0.4696970 0.3411615 -0.0000000), wk = 0.0028818 k( 45) = ( 0.4621212 0.3542831 -0.0000000), wk = 0.0028818 k( 46) = ( 0.4545455 0.3674047 -0.0000000), wk = 0.0028818 k( 47) = ( 0.4469697 0.3805263 -0.0000000), wk = 0.0028818 k( 48) = ( 0.4393939 0.3936479 -0.0000000), wk = 0.0028818 k( 49) = ( 0.4318182 0.4067695 -0.0000000), wk = 0.0028818 k( 50) = ( 0.4242424 0.4198911 -0.0000000), wk = 0.0028818 k( 51) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028818 k( 52) = ( 0.4090909 0.4461343 -0.0000000), wk = 0.0028818 k( 53) = ( 0.4015151 0.4592559 -0.0000000), wk = 0.0028818 k( 54) = ( 0.3939394 0.4723775 -0.0000000), wk = 0.0028818 k( 55) = ( 0.3863636 0.4854991 -0.0000000), wk = 0.0028818 k( 56) = ( 0.3787879 0.4986207 -0.0000000), wk = 0.0028818 k( 57) = ( 0.3712121 0.5117423 -0.0000000), wk = 0.0028818 k( 58) = ( 0.3636364 0.5248639 -0.0000000), wk = 0.0028818 k( 59) = ( 0.3560606 0.5379855 -0.0000000), wk = 0.0028818 k( 60) = ( 0.3484849 0.5511071 -0.0000000), wk = 0.0028818 k( 61) = ( 0.3409091 0.5642287 -0.0000000), wk = 0.0028818 k( 62) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028818 k( 63) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028818 k( 64) = ( 0.3255814 0.5639235 -0.0000000), wk = 0.0028818 k( 65) = ( 0.3178295 0.5504968 -0.0000000), wk = 0.0028818 k( 66) = ( 0.3100775 0.5370700 -0.0000000), wk = 0.0028818 k( 67) = ( 0.3023256 0.5236433 -0.0000000), wk = 0.0028818 k( 68) = ( 0.2945736 0.5102165 -0.0000000), wk = 0.0028818 k( 69) = ( 0.2868217 0.4967898 -0.0000000), wk = 0.0028818 k( 70) = ( 0.2790698 0.4833630 -0.0000000), wk = 0.0028818 k( 71) = ( 0.2713178 0.4699363 -0.0000000), wk = 0.0028818 k( 72) = ( 0.2635659 0.4565095 -0.0000000), wk = 0.0028818 k( 73) = ( 0.2558140 0.4430828 -0.0000000), wk = 0.0028818 k( 74) = ( 0.2480620 0.4296560 -0.0000000), wk = 0.0028818 k( 75) = ( 0.2403101 0.4162293 -0.0000000), wk = 0.0028818 k( 76) = ( 0.2325581 0.4028025 -0.0000000), wk = 0.0028818 k( 77) = ( 0.2248062 0.3893758 -0.0000000), wk = 0.0028818 k( 78) = ( 0.2170543 0.3759490 -0.0000000), wk = 0.0028818 k( 79) = ( 0.2093023 0.3625223 -0.0000000), wk = 0.0028818 k( 80) = ( 0.2015504 0.3490955 -0.0000000), wk = 0.0028818 k( 81) = ( 0.1937985 0.3356688 -0.0000000), wk = 0.0028818 k( 82) = ( 0.1860465 0.3222420 -0.0000000), wk = 0.0028818 k( 83) = ( 0.1782946 0.3088153 -0.0000000), wk = 0.0028818 k( 84) = ( 0.1705426 0.2953885 -0.0000000), wk = 0.0028818 k( 85) = ( 0.1627907 0.2819618 -0.0000000), wk = 0.0028818 k( 86) = ( 0.1550388 0.2685350 -0.0000000), wk = 0.0028818 k( 87) = ( 0.1472868 0.2551083 -0.0000000), wk = 0.0028818 k( 88) = ( 0.1395349 0.2416815 -0.0000000), wk = 0.0028818 k( 89) = ( 0.1317830 0.2282548 -0.0000000), wk = 0.0028818 k( 90) = ( 0.1240310 0.2148280 -0.0000000), wk = 0.0028818 k( 91) = ( 0.1162791 0.2014013 -0.0000000), wk = 0.0028818 k( 92) = ( 0.1085271 0.1879745 -0.0000000), wk = 0.0028818 k( 93) = ( 0.1007752 0.1745477 -0.0000000), wk = 0.0028818 k( 94) = ( 0.0930233 0.1611210 -0.0000000), wk = 0.0028818 k( 95) = ( 0.0852713 0.1476943 -0.0000000), wk = 0.0028818 k( 96) = ( 0.0775194 0.1342675 -0.0000000), wk = 0.0028818 k( 97) = ( 0.0697674 0.1208408 -0.0000000), wk = 0.0028818 k( 98) = ( 0.0620155 0.1074140 -0.0000000), wk = 0.0028818 k( 99) = ( 0.0542636 0.0939873 -0.0000000), wk = 0.0028818 k( 100) = ( 0.0465116 0.0805605 -0.0000000), wk = 0.0028818 k( 101) = ( 0.0387597 0.0671338 -0.0000000), wk = 0.0028818 k( 102) = ( 0.0310078 0.0537070 -0.0000000), wk = 0.0028818 k( 103) = ( 0.0232558 0.0402802 -0.0000000), wk = 0.0028818 k( 104) = ( 0.0155039 0.0268535 -0.0000000), wk = 0.0028818 k( 105) = ( 0.0077519 0.0134268 -0.0000000), wk = 0.0028818 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 108) = ( 0.0000000 0.0000000 0.0155737), wk = 0.0028818 k( 109) = ( 0.0000000 0.0000000 0.0311474), wk = 0.0028818 k( 110) = ( 0.0000000 0.0000000 0.0467211), wk = 0.0028818 k( 111) = ( 0.0000000 0.0000000 0.0622948), wk = 0.0028818 k( 112) = ( 0.0000000 0.0000000 0.0778684), wk = 0.0028818 k( 113) = ( 0.0000000 0.0000000 0.0934421), wk = 0.0028818 k( 114) = ( 0.0000000 0.0000000 0.1090158), wk = 0.0028818 k( 115) = ( 0.0000000 0.0000000 0.1245895), wk = 0.0028818 k( 116) = ( 0.0000000 0.0000000 0.1401632), wk = 0.0028818 k( 117) = ( 0.0000000 0.0000000 0.1557369), wk = 0.0028818 k( 118) = ( 0.0000000 0.0000000 0.1713106), wk = 0.0028818 k( 119) = ( 0.0000000 0.0000000 0.1868842), wk = 0.0028818 k( 120) = ( 0.0000000 0.0000000 0.2024579), wk = 0.0028818 k( 121) = ( 0.0000000 0.0000000 0.2180316), wk = 0.0028818 k( 122) = ( 0.0000000 0.0000000 0.2336053), wk = 0.0028818 k( 123) = ( 0.0000000 0.0000000 0.2491790), wk = 0.0028818 k( 124) = ( 0.0000000 0.0000000 0.2647527), wk = 0.0028818 k( 125) = ( 0.0000000 0.0000000 0.2803264), wk = 0.0028818 k( 126) = ( 0.0000000 0.0000000 0.2959001), wk = 0.0028818 k( 127) = ( 0.0000000 0.0000000 0.3114737), wk = 0.0028818 k( 128) = ( 0.0000000 0.0000000 0.3270474), wk = 0.0028818 k( 129) = ( 0.0000000 0.0000000 0.3426211), wk = 0.0028818 k( 130) = ( 0.0000000 0.0000000 0.3581948), wk = 0.0028818 k( 131) = ( 0.0000000 0.0000000 0.3737685), wk = 0.0028818 k( 132) = ( 0.0000000 0.0000000 0.3893422), wk = 0.0028818 k( 133) = ( 0.0000000 0.0000000 0.4049159), wk = 0.0028818 k( 134) = ( 0.0000000 0.0000000 0.4204895), wk = 0.0028818 k( 135) = ( 0.0000000 0.0000000 0.4360632), wk = 0.0028818 k( 136) = ( 0.0000000 0.0000000 0.4516369), wk = 0.0028818 k( 137) = ( 0.0000000 0.0000000 0.4672106), wk = 0.0028818 k( 138) = ( 0.0000000 0.0000000 0.4827843), wk = 0.0028818 k( 139) = ( 0.0000000 0.0000000 0.4983580), wk = 0.0028818 k( 140) = ( 0.0000000 0.0000000 0.5139317), wk = 0.0028818 k( 141) = ( 0.0000000 0.0000000 0.5295054), wk = 0.0028818 k( 142) = ( 0.0000000 0.0000000 0.5450790), wk = 0.0028818 k( 143) = ( 0.0000000 0.0000000 0.5606527), wk = 0.0028818 k( 144) = ( 0.0000000 0.0000000 0.5762264), wk = 0.0028818 k( 145) = ( 0.0000000 0.0000000 0.5918001), wk = 0.0028818 k( 146) = ( 0.0000000 0.0000000 0.6073738), wk = 0.0028818 k( 147) = ( 0.0000000 0.0000000 0.6229475), wk = 0.0028818 k( 148) = ( 0.0000000 0.0000000 0.6385212), wk = 0.0028818 k( 149) = ( 0.0000000 0.0000000 0.6540949), wk = 0.0028818 k( 150) = ( 0.0000000 0.0000000 0.6696685), wk = 0.0028818 k( 151) = ( 0.0000000 0.0000000 0.6852422), wk = 0.0028818 k( 152) = ( 0.0000000 0.0000000 0.6852422), wk = 0.0028818 k( 153) = ( 0.0131579 0.0075967 0.6852422), wk = 0.0028818 k( 154) = ( 0.0263158 0.0151934 0.6852422), wk = 0.0028818 k( 155) = ( 0.0394737 0.0227901 0.6852422), wk = 0.0028818 k( 156) = ( 0.0526316 0.0303869 0.6852422), wk = 0.0028818 k( 157) = ( 0.0657895 0.0379836 0.6852422), wk = 0.0028818 k( 158) = ( 0.0789474 0.0455803 0.6852422), wk = 0.0028818 k( 159) = ( 0.0921053 0.0531770 0.6852422), wk = 0.0028818 k( 160) = ( 0.1052632 0.0607737 0.6852422), wk = 0.0028818 k( 161) = ( 0.1184210 0.0683704 0.6852422), wk = 0.0028818 k( 162) = ( 0.1315790 0.0759671 0.6852422), wk = 0.0028818 k( 163) = ( 0.1447368 0.0835639 0.6852422), wk = 0.0028818 k( 164) = ( 0.1578947 0.0911606 0.6852422), wk = 0.0028818 k( 165) = ( 0.1710526 0.0987573 0.6852422), wk = 0.0028818 k( 166) = ( 0.1842105 0.1063540 0.6852422), wk = 0.0028818 k( 167) = ( 0.1973684 0.1139507 0.6852422), wk = 0.0028818 k( 168) = ( 0.2105263 0.1215474 0.6852422), wk = 0.0028818 k( 169) = ( 0.2236842 0.1291441 0.6852422), wk = 0.0028818 k( 170) = ( 0.2368421 0.1367409 0.6852422), wk = 0.0028818 k( 171) = ( 0.2500000 0.1443376 0.6852422), wk = 0.0028818 k( 172) = ( 0.2631579 0.1519343 0.6852422), wk = 0.0028818 k( 173) = ( 0.2763158 0.1595310 0.6852422), wk = 0.0028818 k( 174) = ( 0.2894737 0.1671277 0.6852422), wk = 0.0028818 k( 175) = ( 0.3026316 0.1747244 0.6852422), wk = 0.0028818 k( 176) = ( 0.3157895 0.1823211 0.6852422), wk = 0.0028818 k( 177) = ( 0.3289474 0.1899179 0.6852422), wk = 0.0028818 k( 178) = ( 0.3421053 0.1975146 0.6852422), wk = 0.0028818 k( 179) = ( 0.3552632 0.2051113 0.6852422), wk = 0.0028818 k( 180) = ( 0.3684211 0.2127080 0.6852422), wk = 0.0028818 k( 181) = ( 0.3815789 0.2203047 0.6852422), wk = 0.0028818 k( 182) = ( 0.3947368 0.2279014 0.6852422), wk = 0.0028818 k( 183) = ( 0.4078947 0.2354981 0.6852422), wk = 0.0028818 k( 184) = ( 0.4210526 0.2430948 0.6852422), wk = 0.0028818 k( 185) = ( 0.4342105 0.2506916 0.6852422), wk = 0.0028818 k( 186) = ( 0.4473684 0.2582883 0.6852422), wk = 0.0028818 k( 187) = ( 0.4605263 0.2658850 0.6852422), wk = 0.0028818 k( 188) = ( 0.4736842 0.2734817 0.6852422), wk = 0.0028818 k( 189) = ( 0.4868421 0.2810784 0.6852422), wk = 0.0028818 k( 190) = ( 0.5000000 0.2886751 0.6852422), wk = 0.0028818 k( 191) = ( 0.5000000 0.2886751 0.6852422), wk = 0.0028818 k( 192) = ( 0.4924242 0.3017967 0.6852422), wk = 0.0028818 k( 193) = ( 0.4848485 0.3149183 0.6852422), wk = 0.0028818 k( 194) = ( 0.4772727 0.3280399 0.6852422), wk = 0.0028818 k( 195) = ( 0.4696970 0.3411615 0.6852422), wk = 0.0028818 k( 196) = ( 0.4621212 0.3542831 0.6852422), wk = 0.0028818 k( 197) = ( 0.4545455 0.3674047 0.6852422), wk = 0.0028818 k( 198) = ( 0.4469697 0.3805263 0.6852422), wk = 0.0028818 k( 199) = ( 0.4393939 0.3936479 0.6852422), wk = 0.0028818 k( 200) = ( 0.4318182 0.4067695 0.6852422), wk = 0.0028818 k( 201) = ( 0.4242424 0.4198911 0.6852422), wk = 0.0028818 k( 202) = ( 0.4166667 0.4330127 0.6852422), wk = 0.0028818 k( 203) = ( 0.4090909 0.4461343 0.6852422), wk = 0.0028818 k( 204) = ( 0.4015151 0.4592559 0.6852422), wk = 0.0028818 k( 205) = ( 0.3939394 0.4723775 0.6852422), wk = 0.0028818 k( 206) = ( 0.3863636 0.4854991 0.6852422), wk = 0.0028818 k( 207) = ( 0.3787879 0.4986207 0.6852422), wk = 0.0028818 k( 208) = ( 0.3712121 0.5117423 0.6852422), wk = 0.0028818 k( 209) = ( 0.3636364 0.5248639 0.6852422), wk = 0.0028818 k( 210) = ( 0.3560606 0.5379855 0.6852422), wk = 0.0028818 k( 211) = ( 0.3484849 0.5511071 0.6852422), wk = 0.0028818 k( 212) = ( 0.3409091 0.5642287 0.6852422), wk = 0.0028818 k( 213) = ( 0.3333333 0.5773503 0.6852422), wk = 0.0028818 k( 214) = ( 0.3333333 0.5773503 0.6852422), wk = 0.0028818 k( 215) = ( 0.3255814 0.5639235 0.6852422), wk = 0.0028818 k( 216) = ( 0.3178295 0.5504968 0.6852422), wk = 0.0028818 k( 217) = ( 0.3100775 0.5370700 0.6852422), wk = 0.0028818 k( 218) = ( 0.3023256 0.5236433 0.6852422), wk = 0.0028818 k( 219) = ( 0.2945736 0.5102165 0.6852422), wk = 0.0028818 k( 220) = ( 0.2868217 0.4967898 0.6852422), wk = 0.0028818 k( 221) = ( 0.2790698 0.4833630 0.6852422), wk = 0.0028818 k( 222) = ( 0.2713178 0.4699363 0.6852422), wk = 0.0028818 k( 223) = ( 0.2635659 0.4565095 0.6852422), wk = 0.0028818 k( 224) = ( 0.2558140 0.4430828 0.6852422), wk = 0.0028818 k( 225) = ( 0.2480620 0.4296560 0.6852422), wk = 0.0028818 k( 226) = ( 0.2403101 0.4162293 0.6852422), wk = 0.0028818 k( 227) = ( 0.2325581 0.4028025 0.6852422), wk = 0.0028818 k( 228) = ( 0.2248062 0.3893758 0.6852422), wk = 0.0028818 k( 229) = ( 0.2170543 0.3759490 0.6852422), wk = 0.0028818 k( 230) = ( 0.2093023 0.3625223 0.6852422), wk = 0.0028818 k( 231) = ( 0.2015504 0.3490955 0.6852422), wk = 0.0028818 k( 232) = ( 0.1937985 0.3356688 0.6852422), wk = 0.0028818 k( 233) = ( 0.1860465 0.3222420 0.6852422), wk = 0.0028818 k( 234) = ( 0.1782946 0.3088153 0.6852422), wk = 0.0028818 k( 235) = ( 0.1705426 0.2953885 0.6852422), wk = 0.0028818 k( 236) = ( 0.1627907 0.2819618 0.6852422), wk = 0.0028818 k( 237) = ( 0.1550388 0.2685350 0.6852422), wk = 0.0028818 k( 238) = ( 0.1472868 0.2551083 0.6852422), wk = 0.0028818 k( 239) = ( 0.1395349 0.2416815 0.6852422), wk = 0.0028818 k( 240) = ( 0.1317830 0.2282548 0.6852422), wk = 0.0028818 k( 241) = ( 0.1240310 0.2148280 0.6852422), wk = 0.0028818 k( 242) = ( 0.1162791 0.2014013 0.6852422), wk = 0.0028818 k( 243) = ( 0.1085271 0.1879745 0.6852422), wk = 0.0028818 k( 244) = ( 0.1007752 0.1745477 0.6852422), wk = 0.0028818 k( 245) = ( 0.0930233 0.1611210 0.6852422), wk = 0.0028818 k( 246) = ( 0.0852713 0.1476943 0.6852422), wk = 0.0028818 k( 247) = ( 0.0775194 0.1342675 0.6852422), wk = 0.0028818 k( 248) = ( 0.0697674 0.1208408 0.6852422), wk = 0.0028818 k( 249) = ( 0.0620155 0.1074140 0.6852422), wk = 0.0028818 k( 250) = ( 0.0542636 0.0939873 0.6852422), wk = 0.0028818 k( 251) = ( 0.0465116 0.0805605 0.6852422), wk = 0.0028818 k( 252) = ( 0.0387597 0.0671338 0.6852422), wk = 0.0028818 k( 253) = ( 0.0310078 0.0537070 0.6852422), wk = 0.0028818 k( 254) = ( 0.0232558 0.0402802 0.6852422), wk = 0.0028818 k( 255) = ( 0.0155039 0.0268535 0.6852422), wk = 0.0028818 k( 256) = ( 0.0077519 0.0134268 0.6852422), wk = 0.0028818 k( 257) = ( 0.0000000 0.0000000 0.6852422), wk = 0.0028818 k( 258) = ( 0.5000000 0.2886751 0.6852422), wk = 0.0028818 k( 259) = ( 0.5000000 0.2886751 0.6696685), wk = 0.0028818 k( 260) = ( 0.5000000 0.2886751 0.6540949), wk = 0.0028818 k( 261) = ( 0.5000000 0.2886751 0.6385212), wk = 0.0028818 k( 262) = ( 0.5000000 0.2886751 0.6229475), wk = 0.0028818 k( 263) = ( 0.5000000 0.2886751 0.6073738), wk = 0.0028818 k( 264) = ( 0.5000000 0.2886751 0.5918001), wk = 0.0028818 k( 265) = ( 0.5000000 0.2886751 0.5762264), wk = 0.0028818 k( 266) = ( 0.5000000 0.2886751 0.5606527), wk = 0.0028818 k( 267) = ( 0.5000000 0.2886751 0.5450790), wk = 0.0028818 k( 268) = ( 0.5000000 0.2886751 0.5295054), wk = 0.0028818 k( 269) = ( 0.5000000 0.2886751 0.5139317), wk = 0.0028818 k( 270) = ( 0.5000000 0.2886751 0.4983580), wk = 0.0028818 k( 271) = ( 0.5000000 0.2886751 0.4827843), wk = 0.0028818 k( 272) = ( 0.5000000 0.2886751 0.4672106), wk = 0.0028818 k( 273) = ( 0.5000000 0.2886751 0.4516369), wk = 0.0028818 k( 274) = ( 0.5000000 0.2886751 0.4360632), wk = 0.0028818 k( 275) = ( 0.5000000 0.2886751 0.4204895), wk = 0.0028818 k( 276) = ( 0.5000000 0.2886751 0.4049159), wk = 0.0028818 k( 277) = ( 0.5000000 0.2886751 0.3893422), wk = 0.0028818 k( 278) = ( 0.5000000 0.2886751 0.3737685), wk = 0.0028818 k( 279) = ( 0.5000000 0.2886751 0.3581948), wk = 0.0028818 k( 280) = ( 0.5000000 0.2886751 0.3426211), wk = 0.0028818 k( 281) = ( 0.5000000 0.2886751 0.3270474), wk = 0.0028818 k( 282) = ( 0.5000000 0.2886751 0.3114737), wk = 0.0028818 k( 283) = ( 0.5000000 0.2886751 0.2959001), wk = 0.0028818 k( 284) = ( 0.5000000 0.2886751 0.2803264), wk = 0.0028818 k( 285) = ( 0.5000000 0.2886751 0.2647527), wk = 0.0028818 k( 286) = ( 0.5000000 0.2886751 0.2491790), wk = 0.0028818 k( 287) = ( 0.5000000 0.2886751 0.2336053), wk = 0.0028818 k( 288) = ( 0.5000000 0.2886751 0.2180316), wk = 0.0028818 k( 289) = ( 0.5000000 0.2886751 0.2024579), wk = 0.0028818 k( 290) = ( 0.5000000 0.2886751 0.1868842), wk = 0.0028818 k( 291) = ( 0.5000000 0.2886751 0.1713106), wk = 0.0028818 k( 292) = ( 0.5000000 0.2886751 0.1557369), wk = 0.0028818 k( 293) = ( 0.5000000 0.2886751 0.1401632), wk = 0.0028818 k( 294) = ( 0.5000000 0.2886751 0.1245895), wk = 0.0028818 k( 295) = ( 0.5000000 0.2886751 0.1090158), wk = 0.0028818 k( 296) = ( 0.5000000 0.2886751 0.0934421), wk = 0.0028818 k( 297) = ( 0.5000000 0.2886751 0.0778684), wk = 0.0028818 k( 298) = ( 0.5000000 0.2886751 0.0622948), wk = 0.0028818 k( 299) = ( 0.5000000 0.2886751 0.0467211), wk = 0.0028818 k( 300) = ( 0.5000000 0.2886751 0.0311474), wk = 0.0028818 k( 301) = ( 0.5000000 0.2886751 0.0155737), wk = 0.0028818 k( 302) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028818 k( 303) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028818 k( 304) = ( 0.3333333 0.5773503 0.0155737), wk = 0.0028818 k( 305) = ( 0.3333333 0.5773503 0.0311474), wk = 0.0028818 k( 306) = ( 0.3333333 0.5773503 0.0467211), wk = 0.0028818 k( 307) = ( 0.3333333 0.5773503 0.0622948), wk = 0.0028818 k( 308) = ( 0.3333333 0.5773503 0.0778684), wk = 0.0028818 k( 309) = ( 0.3333333 0.5773503 0.0934421), wk = 0.0028818 k( 310) = ( 0.3333333 0.5773503 0.1090158), wk = 0.0028818 k( 311) = ( 0.3333333 0.5773503 0.1245895), wk = 0.0028818 k( 312) = ( 0.3333333 0.5773503 0.1401632), wk = 0.0028818 k( 313) = ( 0.3333333 0.5773503 0.1557369), wk = 0.0028818 k( 314) = ( 0.3333333 0.5773503 0.1713106), wk = 0.0028818 k( 315) = ( 0.3333333 0.5773503 0.1868842), wk = 0.0028818 k( 316) = ( 0.3333333 0.5773503 0.2024579), wk = 0.0028818 k( 317) = ( 0.3333333 0.5773503 0.2180316), wk = 0.0028818 k( 318) = ( 0.3333333 0.5773503 0.2336053), wk = 0.0028818 k( 319) = ( 0.3333333 0.5773503 0.2491790), wk = 0.0028818 k( 320) = ( 0.3333333 0.5773503 0.2647527), wk = 0.0028818 k( 321) = ( 0.3333333 0.5773503 0.2803264), wk = 0.0028818 k( 322) = ( 0.3333333 0.5773503 0.2959001), wk = 0.0028818 k( 323) = ( 0.3333333 0.5773503 0.3114737), wk = 0.0028818 k( 324) = ( 0.3333333 0.5773503 0.3270474), wk = 0.0028818 k( 325) = ( 0.3333333 0.5773503 0.3426211), wk = 0.0028818 k( 326) = ( 0.3333333 0.5773503 0.3581948), wk = 0.0028818 k( 327) = ( 0.3333333 0.5773503 0.3737685), wk = 0.0028818 k( 328) = ( 0.3333333 0.5773503 0.3893422), wk = 0.0028818 k( 329) = ( 0.3333333 0.5773503 0.4049159), wk = 0.0028818 k( 330) = ( 0.3333333 0.5773503 0.4204895), wk = 0.0028818 k( 331) = ( 0.3333333 0.5773503 0.4360632), wk = 0.0028818 k( 332) = ( 0.3333333 0.5773503 0.4516369), wk = 0.0028818 k( 333) = ( 0.3333333 0.5773503 0.4672106), wk = 0.0028818 k( 334) = ( 0.3333333 0.5773503 0.4827843), wk = 0.0028818 k( 335) = ( 0.3333333 0.5773503 0.4983580), wk = 0.0028818 k( 336) = ( 0.3333333 0.5773503 0.5139317), wk = 0.0028818 k( 337) = ( 0.3333333 0.5773503 0.5295054), wk = 0.0028818 k( 338) = ( 0.3333333 0.5773503 0.5450790), wk = 0.0028818 k( 339) = ( 0.3333333 0.5773503 0.5606527), wk = 0.0028818 k( 340) = ( 0.3333333 0.5773503 0.5762264), wk = 0.0028818 k( 341) = ( 0.3333333 0.5773503 0.5918001), wk = 0.0028818 k( 342) = ( 0.3333333 0.5773503 0.6073738), wk = 0.0028818 k( 343) = ( 0.3333333 0.5773503 0.6229475), wk = 0.0028818 k( 344) = ( 0.3333333 0.5773503 0.6385212), wk = 0.0028818 k( 345) = ( 0.3333333 0.5773503 0.6540949), wk = 0.0028818 k( 346) = ( 0.3333333 0.5773503 0.6696685), wk = 0.0028818 k( 347) = ( 0.3333333 0.5773503 0.6852422), wk = 0.0028818 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0131579 0.0000000 0.0000000), wk = 0.0028818 k( 3) = ( 0.0263158 0.0000000 0.0000000), wk = 0.0028818 k( 4) = ( 0.0394737 0.0000000 -0.0000000), wk = 0.0028818 k( 5) = ( 0.0526316 0.0000000 0.0000000), wk = 0.0028818 k( 6) = ( 0.0657895 0.0000000 0.0000000), wk = 0.0028818 k( 7) = ( 0.0789474 0.0000000 -0.0000000), wk = 0.0028818 k( 8) = ( 0.0921053 0.0000000 -0.0000000), wk = 0.0028818 k( 9) = ( 0.1052632 0.0000000 0.0000000), wk = 0.0028818 k( 10) = ( 0.1184210 0.0000000 -0.0000000), wk = 0.0028818 k( 11) = ( 0.1315790 0.0000000 -0.0000000), wk = 0.0028818 k( 12) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0028818 k( 13) = ( 0.1578947 0.0000000 -0.0000000), wk = 0.0028818 k( 14) = ( 0.1710526 0.0000000 0.0000000), wk = 0.0028818 k( 15) = ( 0.1842105 0.0000000 0.0000000), wk = 0.0028818 k( 16) = ( 0.1973684 0.0000000 -0.0000000), wk = 0.0028818 k( 17) = ( 0.2105263 0.0000000 0.0000000), wk = 0.0028818 k( 18) = ( 0.2236842 0.0000000 0.0000000), wk = 0.0028818 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0028818 k( 20) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028818 k( 21) = ( 0.2631579 -0.0000000 -0.0000000), wk = 0.0028818 k( 22) = ( 0.2763158 -0.0000000 -0.0000000), wk = 0.0028818 k( 23) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0028818 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0028818 k( 25) = ( 0.3157895 0.0000000 0.0000000), wk = 0.0028818 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0028818 k( 27) = ( 0.3421053 0.0000000 0.0000000), wk = 0.0028818 k( 28) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0028818 k( 29) = ( 0.3684211 0.0000000 -0.0000000), wk = 0.0028818 k( 30) = ( 0.3815789 -0.0000000 0.0000000), wk = 0.0028818 k( 31) = ( 0.3947368 0.0000000 -0.0000000), wk = 0.0028818 k( 32) = ( 0.4078947 0.0000000 0.0000000), wk = 0.0028818 k( 33) = ( 0.4210526 0.0000000 -0.0000000), wk = 0.0028818 k( 34) = ( 0.4342105 0.0000000 -0.0000000), wk = 0.0028818 k( 35) = ( 0.4473684 0.0000000 0.0000000), wk = 0.0028818 k( 36) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0028818 k( 37) = ( 0.4736842 0.0000000 -0.0000000), wk = 0.0028818 k( 38) = ( 0.4868421 0.0000000 -0.0000000), wk = 0.0028818 k( 39) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028818 k( 40) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028818 k( 41) = ( 0.4924242 0.0151515 0.0000000), wk = 0.0028818 k( 42) = ( 0.4848485 0.0303030 0.0000000), wk = 0.0028818 k( 43) = ( 0.4772727 0.0454546 0.0000000), wk = 0.0028818 k( 44) = ( 0.4696970 0.0606061 0.0000000), wk = 0.0028818 k( 45) = ( 0.4621212 0.0757576 0.0000000), wk = 0.0028818 k( 46) = ( 0.4545455 0.0909091 -0.0000000), wk = 0.0028818 k( 47) = ( 0.4469697 0.1060606 0.0000000), wk = 0.0028818 k( 48) = ( 0.4393939 0.1212121 -0.0000000), wk = 0.0028818 k( 49) = ( 0.4318182 0.1363636 0.0000000), wk = 0.0028818 k( 50) = ( 0.4242424 0.1515152 -0.0000000), wk = 0.0028818 k( 51) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028818 k( 52) = ( 0.4090909 0.1818182 0.0000000), wk = 0.0028818 k( 53) = ( 0.4015151 0.1969697 -0.0000000), wk = 0.0028818 k( 54) = ( 0.3939394 0.2121212 -0.0000000), wk = 0.0028818 k( 55) = ( 0.3863636 0.2272727 0.0000000), wk = 0.0028818 k( 56) = ( 0.3787879 0.2424242 0.0000000), wk = 0.0028818 k( 57) = ( 0.3712121 0.2575758 -0.0000000), wk = 0.0028818 k( 58) = ( 0.3636364 0.2727273 -0.0000000), wk = 0.0028818 k( 59) = ( 0.3560606 0.2878788 0.0000000), wk = 0.0028818 k( 60) = ( 0.3484849 0.3030303 0.0000000), wk = 0.0028818 k( 61) = ( 0.3409091 0.3181818 0.0000000), wk = 0.0028818 k( 62) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028818 k( 63) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028818 k( 64) = ( 0.3255814 0.3255814 -0.0000000), wk = 0.0028818 k( 65) = ( 0.3178295 0.3178295 -0.0000000), wk = 0.0028818 k( 66) = ( 0.3100775 0.3100775 0.0000000), wk = 0.0028818 k( 67) = ( 0.3023256 0.3023256 0.0000000), wk = 0.0028818 k( 68) = ( 0.2945736 0.2945736 -0.0000000), wk = 0.0028818 k( 69) = ( 0.2868217 0.2868217 0.0000000), wk = 0.0028818 k( 70) = ( 0.2790698 0.2790698 0.0000000), wk = 0.0028818 k( 71) = ( 0.2713178 0.2713178 0.0000000), wk = 0.0028818 k( 72) = ( 0.2635659 0.2635659 -0.0000000), wk = 0.0028818 k( 73) = ( 0.2558140 0.2558139 -0.0000000), wk = 0.0028818 k( 74) = ( 0.2480620 0.2480620 -0.0000000), wk = 0.0028818 k( 75) = ( 0.2403101 0.2403101 -0.0000000), wk = 0.0028818 k( 76) = ( 0.2325581 0.2325581 0.0000000), wk = 0.0028818 k( 77) = ( 0.2248062 0.2248062 -0.0000000), wk = 0.0028818 k( 78) = ( 0.2170543 0.2170543 -0.0000000), wk = 0.0028818 k( 79) = ( 0.2093023 0.2093023 0.0000000), wk = 0.0028818 k( 80) = ( 0.2015504 0.2015504 0.0000000), wk = 0.0028818 k( 81) = ( 0.1937985 0.1937984 -0.0000000), wk = 0.0028818 k( 82) = ( 0.1860465 0.1860465 -0.0000000), wk = 0.0028818 k( 83) = ( 0.1782946 0.1782946 -0.0000000), wk = 0.0028818 k( 84) = ( 0.1705426 0.1705426 -0.0000000), wk = 0.0028818 k( 85) = ( 0.1627907 0.1627907 -0.0000000), wk = 0.0028818 k( 86) = ( 0.1550388 0.1550388 0.0000000), wk = 0.0028818 k( 87) = ( 0.1472868 0.1472868 -0.0000000), wk = 0.0028818 k( 88) = ( 0.1395349 0.1395349 -0.0000000), wk = 0.0028818 k( 89) = ( 0.1317830 0.1317830 0.0000000), wk = 0.0028818 k( 90) = ( 0.1240310 0.1240310 -0.0000000), wk = 0.0028818 k( 91) = ( 0.1162791 0.1162791 0.0000000), wk = 0.0028818 k( 92) = ( 0.1085271 0.1085271 -0.0000000), wk = 0.0028818 k( 93) = ( 0.1007752 0.1007752 0.0000000), wk = 0.0028818 k( 94) = ( 0.0930233 0.0930233 0.0000000), wk = 0.0028818 k( 95) = ( 0.0852713 0.0852713 -0.0000000), wk = 0.0028818 k( 96) = ( 0.0775194 0.0775194 0.0000000), wk = 0.0028818 k( 97) = ( 0.0697674 0.0697674 -0.0000000), wk = 0.0028818 k( 98) = ( 0.0620155 0.0620155 -0.0000000), wk = 0.0028818 k( 99) = ( 0.0542636 0.0542636 -0.0000000), wk = 0.0028818 k( 100) = ( 0.0465116 0.0465116 0.0000000), wk = 0.0028818 k( 101) = ( 0.0387597 0.0387597 0.0000000), wk = 0.0028818 k( 102) = ( 0.0310078 0.0310078 -0.0000000), wk = 0.0028818 k( 103) = ( 0.0232558 0.0232558 0.0000000), wk = 0.0028818 k( 104) = ( 0.0155039 0.0155039 0.0000000), wk = 0.0028818 k( 105) = ( 0.0077519 0.0077519 0.0000000), wk = 0.0028818 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 108) = ( 0.0000000 0.0000000 0.0113636), wk = 0.0028818 k( 109) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0028818 k( 110) = ( 0.0000000 0.0000000 0.0340909), wk = 0.0028818 k( 111) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0028818 k( 112) = ( 0.0000000 0.0000000 0.0568182), wk = 0.0028818 k( 113) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0028818 k( 114) = ( 0.0000000 0.0000000 0.0795455), wk = 0.0028818 k( 115) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0028818 k( 116) = ( 0.0000000 0.0000000 0.1022727), wk = 0.0028818 k( 117) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0028818 k( 118) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0028818 k( 119) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0028818 k( 120) = ( 0.0000000 0.0000000 0.1477273), wk = 0.0028818 k( 121) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0028818 k( 122) = ( 0.0000000 0.0000000 0.1704546), wk = 0.0028818 k( 123) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0028818 k( 124) = ( 0.0000000 0.0000000 0.1931818), wk = 0.0028818 k( 125) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0028818 k( 126) = ( 0.0000000 0.0000000 0.2159091), wk = 0.0028818 k( 127) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0028818 k( 128) = ( 0.0000000 0.0000000 0.2386364), wk = 0.0028818 k( 129) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028818 k( 130) = ( 0.0000000 0.0000000 0.2613636), wk = 0.0028818 k( 131) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0028818 k( 132) = ( 0.0000000 0.0000000 0.2840909), wk = 0.0028818 k( 133) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0028818 k( 134) = ( 0.0000000 0.0000000 0.3068182), wk = 0.0028818 k( 135) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0028818 k( 136) = ( 0.0000000 0.0000000 0.3295455), wk = 0.0028818 k( 137) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0028818 k( 138) = ( 0.0000000 0.0000000 0.3522727), wk = 0.0028818 k( 139) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0028818 k( 140) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0028818 k( 141) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0028818 k( 142) = ( 0.0000000 0.0000000 0.3977273), wk = 0.0028818 k( 143) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0028818 k( 144) = ( 0.0000000 0.0000000 0.4204546), wk = 0.0028818 k( 145) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0028818 k( 146) = ( 0.0000000 0.0000000 0.4431818), wk = 0.0028818 k( 147) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0028818 k( 148) = ( 0.0000000 0.0000000 0.4659091), wk = 0.0028818 k( 149) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0028818 k( 150) = ( 0.0000000 0.0000000 0.4886364), wk = 0.0028818 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 153) = ( 0.0131579 0.0000000 0.5000000), wk = 0.0028818 k( 154) = ( 0.0263158 0.0000000 0.5000000), wk = 0.0028818 k( 155) = ( 0.0394737 0.0000000 0.5000000), wk = 0.0028818 k( 156) = ( 0.0526316 0.0000000 0.5000000), wk = 0.0028818 k( 157) = ( 0.0657895 0.0000000 0.5000000), wk = 0.0028818 k( 158) = ( 0.0789474 0.0000000 0.5000000), wk = 0.0028818 k( 159) = ( 0.0921053 0.0000000 0.5000000), wk = 0.0028818 k( 160) = ( 0.1052632 0.0000000 0.5000000), wk = 0.0028818 k( 161) = ( 0.1184210 0.0000000 0.5000000), wk = 0.0028818 k( 162) = ( 0.1315790 0.0000000 0.5000000), wk = 0.0028818 k( 163) = ( 0.1447368 0.0000000 0.5000000), wk = 0.0028818 k( 164) = ( 0.1578947 0.0000000 0.5000000), wk = 0.0028818 k( 165) = ( 0.1710526 0.0000000 0.5000000), wk = 0.0028818 k( 166) = ( 0.1842105 0.0000000 0.5000000), wk = 0.0028818 k( 167) = ( 0.1973684 0.0000000 0.5000000), wk = 0.0028818 k( 168) = ( 0.2105263 0.0000000 0.5000000), wk = 0.0028818 k( 169) = ( 0.2236842 0.0000000 0.5000000), wk = 0.0028818 k( 170) = ( 0.2368421 0.0000000 0.5000000), wk = 0.0028818 k( 171) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028818 k( 172) = ( 0.2631579 -0.0000000 0.5000000), wk = 0.0028818 k( 173) = ( 0.2763158 -0.0000000 0.5000000), wk = 0.0028818 k( 174) = ( 0.2894737 0.0000000 0.5000000), wk = 0.0028818 k( 175) = ( 0.3026316 0.0000000 0.5000000), wk = 0.0028818 k( 176) = ( 0.3157895 0.0000000 0.5000000), wk = 0.0028818 k( 177) = ( 0.3289474 0.0000000 0.5000000), wk = 0.0028818 k( 178) = ( 0.3421053 0.0000000 0.5000000), wk = 0.0028818 k( 179) = ( 0.3552632 0.0000000 0.5000000), wk = 0.0028818 k( 180) = ( 0.3684211 0.0000000 0.5000000), wk = 0.0028818 k( 181) = ( 0.3815789 -0.0000000 0.5000000), wk = 0.0028818 k( 182) = ( 0.3947368 0.0000000 0.5000000), wk = 0.0028818 k( 183) = ( 0.4078947 0.0000000 0.5000000), wk = 0.0028818 k( 184) = ( 0.4210526 0.0000000 0.5000000), wk = 0.0028818 k( 185) = ( 0.4342105 0.0000000 0.5000000), wk = 0.0028818 k( 186) = ( 0.4473684 0.0000000 0.5000000), wk = 0.0028818 k( 187) = ( 0.4605263 0.0000000 0.5000000), wk = 0.0028818 k( 188) = ( 0.4736842 0.0000000 0.5000000), wk = 0.0028818 k( 189) = ( 0.4868421 0.0000000 0.5000000), wk = 0.0028818 k( 190) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 191) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 192) = ( 0.4924242 0.0151515 0.5000000), wk = 0.0028818 k( 193) = ( 0.4848485 0.0303030 0.5000000), wk = 0.0028818 k( 194) = ( 0.4772727 0.0454546 0.5000000), wk = 0.0028818 k( 195) = ( 0.4696970 0.0606061 0.5000000), wk = 0.0028818 k( 196) = ( 0.4621212 0.0757576 0.5000000), wk = 0.0028818 k( 197) = ( 0.4545455 0.0909091 0.5000000), wk = 0.0028818 k( 198) = ( 0.4469697 0.1060606 0.5000000), wk = 0.0028818 k( 199) = ( 0.4393939 0.1212121 0.5000000), wk = 0.0028818 k( 200) = ( 0.4318182 0.1363636 0.5000000), wk = 0.0028818 k( 201) = ( 0.4242424 0.1515152 0.5000000), wk = 0.0028818 k( 202) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028818 k( 203) = ( 0.4090909 0.1818182 0.5000000), wk = 0.0028818 k( 204) = ( 0.4015151 0.1969697 0.5000000), wk = 0.0028818 k( 205) = ( 0.3939394 0.2121212 0.5000000), wk = 0.0028818 k( 206) = ( 0.3863636 0.2272727 0.5000000), wk = 0.0028818 k( 207) = ( 0.3787879 0.2424242 0.5000000), wk = 0.0028818 k( 208) = ( 0.3712121 0.2575758 0.5000000), wk = 0.0028818 k( 209) = ( 0.3636364 0.2727273 0.5000000), wk = 0.0028818 k( 210) = ( 0.3560606 0.2878788 0.5000000), wk = 0.0028818 k( 211) = ( 0.3484849 0.3030303 0.5000000), wk = 0.0028818 k( 212) = ( 0.3409091 0.3181818 0.5000000), wk = 0.0028818 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028818 k( 214) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028818 k( 215) = ( 0.3255814 0.3255814 0.5000000), wk = 0.0028818 k( 216) = ( 0.3178295 0.3178295 0.5000000), wk = 0.0028818 k( 217) = ( 0.3100775 0.3100775 0.5000000), wk = 0.0028818 k( 218) = ( 0.3023256 0.3023256 0.5000000), wk = 0.0028818 k( 219) = ( 0.2945736 0.2945736 0.5000000), wk = 0.0028818 k( 220) = ( 0.2868217 0.2868217 0.5000000), wk = 0.0028818 k( 221) = ( 0.2790698 0.2790698 0.5000000), wk = 0.0028818 k( 222) = ( 0.2713178 0.2713178 0.5000000), wk = 0.0028818 k( 223) = ( 0.2635659 0.2635659 0.5000000), wk = 0.0028818 k( 224) = ( 0.2558140 0.2558139 0.5000000), wk = 0.0028818 k( 225) = ( 0.2480620 0.2480620 0.5000000), wk = 0.0028818 k( 226) = ( 0.2403101 0.2403101 0.5000000), wk = 0.0028818 k( 227) = ( 0.2325581 0.2325581 0.5000000), wk = 0.0028818 k( 228) = ( 0.2248062 0.2248062 0.5000000), wk = 0.0028818 k( 229) = ( 0.2170543 0.2170543 0.5000000), wk = 0.0028818 k( 230) = ( 0.2093023 0.2093023 0.5000000), wk = 0.0028818 k( 231) = ( 0.2015504 0.2015504 0.5000000), wk = 0.0028818 k( 232) = ( 0.1937985 0.1937984 0.5000000), wk = 0.0028818 k( 233) = ( 0.1860465 0.1860465 0.5000000), wk = 0.0028818 k( 234) = ( 0.1782946 0.1782946 0.5000000), wk = 0.0028818 k( 235) = ( 0.1705426 0.1705426 0.5000000), wk = 0.0028818 k( 236) = ( 0.1627907 0.1627907 0.5000000), wk = 0.0028818 k( 237) = ( 0.1550388 0.1550388 0.5000000), wk = 0.0028818 k( 238) = ( 0.1472868 0.1472868 0.5000000), wk = 0.0028818 k( 239) = ( 0.1395349 0.1395349 0.5000000), wk = 0.0028818 k( 240) = ( 0.1317830 0.1317830 0.5000000), wk = 0.0028818 k( 241) = ( 0.1240310 0.1240310 0.5000000), wk = 0.0028818 k( 242) = ( 0.1162791 0.1162791 0.5000000), wk = 0.0028818 k( 243) = ( 0.1085271 0.1085271 0.5000000), wk = 0.0028818 k( 244) = ( 0.1007752 0.1007752 0.5000000), wk = 0.0028818 k( 245) = ( 0.0930233 0.0930233 0.5000000), wk = 0.0028818 k( 246) = ( 0.0852713 0.0852713 0.5000000), wk = 0.0028818 k( 247) = ( 0.0775194 0.0775194 0.5000000), wk = 0.0028818 k( 248) = ( 0.0697674 0.0697674 0.5000000), wk = 0.0028818 k( 249) = ( 0.0620155 0.0620155 0.5000000), wk = 0.0028818 k( 250) = ( 0.0542636 0.0542636 0.5000000), wk = 0.0028818 k( 251) = ( 0.0465116 0.0465116 0.5000000), wk = 0.0028818 k( 252) = ( 0.0387597 0.0387597 0.5000000), wk = 0.0028818 k( 253) = ( 0.0310078 0.0310078 0.5000000), wk = 0.0028818 k( 254) = ( 0.0232558 0.0232558 0.5000000), wk = 0.0028818 k( 255) = ( 0.0155039 0.0155039 0.5000000), wk = 0.0028818 k( 256) = ( 0.0077519 0.0077519 0.5000000), wk = 0.0028818 k( 257) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028818 k( 258) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 259) = ( 0.5000000 0.0000000 0.4886364), wk = 0.0028818 k( 260) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0028818 k( 261) = ( 0.5000000 0.0000000 0.4659091), wk = 0.0028818 k( 262) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0028818 k( 263) = ( 0.5000000 0.0000000 0.4431818), wk = 0.0028818 k( 264) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0028818 k( 265) = ( 0.5000000 0.0000000 0.4204546), wk = 0.0028818 k( 266) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0028818 k( 267) = ( 0.5000000 0.0000000 0.3977273), wk = 0.0028818 k( 268) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0028818 k( 269) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0028818 k( 270) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0028818 k( 271) = ( 0.5000000 0.0000000 0.3522727), wk = 0.0028818 k( 272) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0028818 k( 273) = ( 0.5000000 0.0000000 0.3295455), wk = 0.0028818 k( 274) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0028818 k( 275) = ( 0.5000000 0.0000000 0.3068182), wk = 0.0028818 k( 276) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0028818 k( 277) = ( 0.5000000 0.0000000 0.2840909), wk = 0.0028818 k( 278) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0028818 k( 279) = ( 0.5000000 0.0000000 0.2613636), wk = 0.0028818 k( 280) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028818 k( 281) = ( 0.5000000 0.0000000 0.2386364), wk = 0.0028818 k( 282) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0028818 k( 283) = ( 0.5000000 0.0000000 0.2159091), wk = 0.0028818 k( 284) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0028818 k( 285) = ( 0.5000000 0.0000000 0.1931818), wk = 0.0028818 k( 286) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0028818 k( 287) = ( 0.5000000 0.0000000 0.1704546), wk = 0.0028818 k( 288) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0028818 k( 289) = ( 0.5000000 0.0000000 0.1477273), wk = 0.0028818 k( 290) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0028818 k( 291) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0028818 k( 292) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0028818 k( 293) = ( 0.5000000 0.0000000 0.1022727), wk = 0.0028818 k( 294) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0028818 k( 295) = ( 0.5000000 0.0000000 0.0795455), wk = 0.0028818 k( 296) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0028818 k( 297) = ( 0.5000000 0.0000000 0.0568182), wk = 0.0028818 k( 298) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0028818 k( 299) = ( 0.5000000 0.0000000 0.0340909), wk = 0.0028818 k( 300) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0028818 k( 301) = ( 0.5000000 0.0000000 0.0113636), wk = 0.0028818 k( 302) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028818 k( 303) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028818 k( 304) = ( 0.3333333 0.3333333 0.0113636), wk = 0.0028818 k( 305) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0028818 k( 306) = ( 0.3333333 0.3333333 0.0340909), wk = 0.0028818 k( 307) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0028818 k( 308) = ( 0.3333333 0.3333333 0.0568182), wk = 0.0028818 k( 309) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0028818 k( 310) = ( 0.3333333 0.3333333 0.0795455), wk = 0.0028818 k( 311) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0028818 k( 312) = ( 0.3333333 0.3333333 0.1022727), wk = 0.0028818 k( 313) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0028818 k( 314) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0028818 k( 315) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0028818 k( 316) = ( 0.3333333 0.3333333 0.1477273), wk = 0.0028818 k( 317) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0028818 k( 318) = ( 0.3333333 0.3333333 0.1704546), wk = 0.0028818 k( 319) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0028818 k( 320) = ( 0.3333333 0.3333333 0.1931818), wk = 0.0028818 k( 321) = ( 0.3333333 0.3333333 0.2045455), wk = 0.0028818 k( 322) = ( 0.3333333 0.3333333 0.2159091), wk = 0.0028818 k( 323) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0028818 k( 324) = ( 0.3333333 0.3333333 0.2386364), wk = 0.0028818 k( 325) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028818 k( 326) = ( 0.3333333 0.3333333 0.2613636), wk = 0.0028818 k( 327) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0028818 k( 328) = ( 0.3333333 0.3333333 0.2840909), wk = 0.0028818 k( 329) = ( 0.3333333 0.3333333 0.2954546), wk = 0.0028818 k( 330) = ( 0.3333333 0.3333333 0.3068182), wk = 0.0028818 k( 331) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0028818 k( 332) = ( 0.3333333 0.3333333 0.3295455), wk = 0.0028818 k( 333) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0028818 k( 334) = ( 0.3333333 0.3333333 0.3522727), wk = 0.0028818 k( 335) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0028818 k( 336) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0028818 k( 337) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0028818 k( 338) = ( 0.3333333 0.3333333 0.3977273), wk = 0.0028818 k( 339) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0028818 k( 340) = ( 0.3333333 0.3333333 0.4204546), wk = 0.0028818 k( 341) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0028818 k( 342) = ( 0.3333333 0.3333333 0.4431818), wk = 0.0028818 k( 343) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0028818 k( 344) = ( 0.3333333 0.3333333 0.4659091), wk = 0.0028818 k( 345) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0028818 k( 346) = ( 0.3333333 0.3333333 0.4886364), wk = 0.0028818 k( 347) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028818 Dense grid: 71527 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 21101 G-vectors FFT dimensions: ( 40, 40, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 42) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 1990) G-vector shells 0.01 Mb ( 976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 156, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) The potential is recalculated from file : ./CaHg2.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 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 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.3 secs Computing kpt #: 9 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 9.0 secs Computing kpt #: 11 total cpu time spent up to now is 9.7 secs Computing kpt #: 12 total cpu time spent up to now is 10.3 secs Computing kpt #: 13 total cpu time spent up to now is 10.9 secs Computing kpt #: 14 total cpu time spent up to now is 11.6 secs Computing kpt #: 15 total cpu time spent up to now is 12.1 secs Computing kpt 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Computing kpt #: 63 total cpu time spent up to now is 37.0 secs Computing kpt #: 64 total cpu time spent up to now is 37.6 secs Computing kpt #: 65 total cpu time spent up to now is 38.2 secs Computing kpt #: 66 total cpu time spent up to now is 38.7 secs Computing kpt #: 67 total cpu time spent up to now is 39.3 secs Computing kpt #: 68 total cpu time spent up to now is 39.8 secs Computing kpt #: 69 total cpu time spent up to now is 40.4 secs Computing kpt #: 70 total cpu time spent up to now is 40.9 secs Computing kpt #: 71 total cpu time spent up to now is 41.4 secs Computing kpt #: 72 total cpu time spent up to now is 41.9 secs Computing kpt #: 73 total cpu time spent up to now is 42.5 secs Computing kpt #: 74 total cpu time spent up to now is 43.0 secs Computing kpt #: 75 total cpu time spent up to now is 43.4 secs Computing kpt #: 76 total cpu time spent up to now is 43.9 secs Computing kpt #: 77 total cpu time spent up to now is 44.3 secs Computing kpt #: 78 total cpu time spent up to now is 44.8 secs Computing kpt #: 79 total cpu time spent up to now is 45.2 secs Computing kpt #: 80 total cpu time spent up to now is 45.7 secs Computing kpt #: 81 total cpu time spent up to now is 46.1 secs Computing kpt #: 82 total cpu time spent up to now is 46.6 secs Computing kpt #: 83 total cpu time spent up to now is 47.0 secs Computing kpt #: 84 total cpu time spent up to now is 47.4 secs Computing kpt #: 85 total cpu time spent up to now is 47.9 secs Computing kpt #: 86 total cpu time spent up to now is 48.4 secs Computing kpt #: 87 total cpu time spent up to now is 49.0 secs Computing kpt #: 88 total cpu time spent up to now is 49.5 secs Computing kpt #: 89 total cpu time spent up to now is 50.0 secs Computing kpt #: 90 total cpu time spent up to now is 50.6 secs Computing kpt #: 91 total cpu time spent up to now is 51.1 secs Computing kpt #: 92 total cpu time spent up to now is 51.7 secs Computing kpt #: 93 total cpu time spent up to now is 52.2 secs Computing kpt #: 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kpt #: 109 total cpu time spent up to now is 65.3 secs Computing kpt #: 110 total cpu time spent up to now is 65.8 secs Computing kpt #: 111 total cpu time spent up to now is 66.4 secs Computing kpt #: 112 total cpu time spent up to now is 66.9 secs Computing kpt #: 113 total cpu time spent up to now is 67.5 secs Computing kpt #: 114 total cpu time spent up to now is 68.0 secs Computing kpt #: 115 total cpu time spent up to now is 68.5 secs Computing kpt #: 116 total cpu time spent up to now is 69.0 secs Computing kpt #: 117 total cpu time spent up to now is 69.6 secs Computing kpt #: 118 total cpu time spent up to now is 70.1 secs Computing kpt #: 119 total cpu time spent up to now is 70.7 secs Computing kpt #: 120 total cpu time spent up to now is 71.2 secs Computing kpt #: 121 total cpu time spent up to now is 71.8 secs Computing kpt #: 122 total cpu time spent up to now is 72.3 secs Computing kpt #: 123 total cpu time spent up to now is 72.9 secs Computing kpt #: 124 total cpu time 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secs Computing kpt #: 140 total cpu time spent up to now is 80.6 secs Computing kpt #: 141 total cpu time spent up to now is 81.0 secs Computing kpt #: 142 total cpu time spent up to now is 81.4 secs Computing kpt #: 143 total cpu time spent up to now is 81.8 secs Computing kpt #: 144 total cpu time spent up to now is 82.2 secs Computing kpt #: 145 total cpu time spent up to now is 82.5 secs Computing kpt #: 146 total cpu time spent up to now is 82.9 secs Computing kpt #: 147 total cpu time spent up to now is 83.3 secs Computing kpt #: 148 total cpu time spent up to now is 83.7 secs Computing kpt #: 149 total cpu time spent up to now is 84.0 secs Computing kpt #: 150 total cpu time spent up to now is 84.4 secs Computing kpt #: 151 total cpu time spent up to now is 84.8 secs Computing kpt #: 152 total cpu time spent up to now is 85.2 secs Computing kpt #: 153 total cpu time spent up to now is 85.6 secs Computing kpt #: 154 total cpu time spent up to now is 85.9 secs Computing kpt #: 155 total cpu time spent up to now is 86.3 secs Computing kpt #: 156 total cpu time spent up to now is 86.7 secs Computing kpt #: 157 total cpu time spent up to now is 87.1 secs Computing kpt #: 158 total cpu time spent up to now is 87.5 secs Computing kpt #: 159 total cpu time spent up to now is 87.9 secs Computing kpt #: 160 total cpu time spent up to now is 88.2 secs Computing kpt #: 161 total cpu time spent up to now is 88.6 secs Computing kpt #: 162 total cpu time spent up to now is 89.0 secs Computing kpt #: 163 total cpu time spent up to now is 89.4 secs Computing kpt #: 164 total cpu time spent up to now is 89.8 secs Computing kpt #: 165 total cpu time spent up to now is 90.2 secs Computing kpt #: 166 total cpu time spent up to now is 90.6 secs Computing kpt #: 167 total cpu time spent up to now is 91.0 secs Computing kpt #: 168 total cpu time spent up to now is 91.4 secs Computing kpt #: 169 total cpu time spent up to now is 91.8 secs Computing kpt #: 170 total cpu time spent up 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Computing kpt #: 186 total cpu time spent up to now is 99.0 secs Computing kpt #: 187 total cpu time spent up to now is 99.4 secs Computing kpt #: 188 total cpu time spent up to now is 99.9 secs Computing kpt #: 189 total cpu time spent up to now is 100.3 secs Computing kpt #: 190 total cpu time spent up to now is 100.7 secs Computing kpt #: 191 total cpu time spent up to now is 101.2 secs Computing kpt #: 192 total cpu time spent up to now is 101.6 secs Computing kpt #: 193 total cpu time spent up to now is 102.0 secs Computing kpt #: 194 total cpu time spent up to now is 102.4 secs Computing kpt #: 195 total cpu time spent up to now is 102.9 secs Computing kpt #: 196 total cpu time spent up to now is 103.3 secs Computing kpt #: 197 total cpu time spent up to now is 103.8 secs Computing kpt #: 198 total cpu time spent up to now is 104.3 secs Computing kpt #: 199 total cpu time spent up to now is 104.9 secs Computing kpt #: 200 total cpu time spent up to now is 105.7 secs Computing kpt #: 201 total cpu time spent up to now is 106.3 secs Computing kpt #: 202 total cpu time spent up to now is 106.9 secs Computing kpt #: 203 total cpu time spent up to now is 107.7 secs Computing kpt #: 204 total cpu time spent up to now is 108.2 secs Computing kpt #: 205 total cpu time spent up to now is 108.9 secs Computing kpt #: 206 total cpu time spent up to now is 109.5 secs Computing kpt #: 207 total cpu time spent up to now is 110.1 secs Computing kpt #: 208 total cpu time spent up to now is 110.7 secs Computing kpt #: 209 total cpu time spent up to now is 111.3 secs Computing kpt #: 210 total cpu time spent up to now is 111.8 secs Computing kpt #: 211 total cpu time spent up to now is 112.3 secs Computing kpt #: 212 total cpu time spent up to now is 112.7 secs Computing kpt #: 213 total cpu time spent up to now is 113.2 secs Computing kpt #: 214 total cpu time spent up to now is 113.6 secs Computing kpt #: 215 total cpu time spent up to now is 114.1 secs Computing kpt #: 216 total cpu time spent up to now is 114.6 secs Computing kpt #: 217 total cpu time spent up to now is 115.2 secs Computing kpt #: 218 total cpu time spent up to now is 115.8 secs Computing kpt #: 219 total cpu time spent up to now is 116.3 secs Computing kpt #: 220 total cpu time spent up to now is 116.8 secs Computing kpt #: 221 total cpu time spent up to now is 117.3 secs Computing kpt #: 222 total cpu time spent up to now is 117.9 secs Computing kpt #: 223 total cpu time spent up to now is 118.4 secs Computing kpt #: 224 total cpu time spent up to now is 118.9 secs Computing kpt #: 225 total cpu time spent up to now is 119.5 secs Computing kpt #: 226 total cpu time spent up to now is 120.0 secs Computing kpt #: 227 total cpu time spent up to now is 120.5 secs Computing kpt #: 228 total cpu time spent up to now is 121.1 secs Computing kpt #: 229 total cpu time spent up to now is 121.6 secs Computing kpt #: 230 total cpu time spent up to now is 122.2 secs Computing kpt #: 231 total cpu 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up to now is 129.8 secs Computing kpt #: 247 total cpu time spent up to now is 130.2 secs Computing kpt #: 248 total cpu time spent up to now is 130.5 secs Computing kpt #: 249 total cpu time spent up to now is 130.9 secs Computing kpt #: 250 total cpu time spent up to now is 131.3 secs Computing kpt #: 251 total cpu time spent up to now is 131.7 secs Computing kpt #: 252 total cpu time spent up to now is 132.1 secs Computing kpt #: 253 total cpu time spent up to now is 132.5 secs Computing kpt #: 254 total cpu time spent up to now is 132.9 secs Computing kpt #: 255 total cpu time spent up to now is 133.2 secs Computing kpt #: 256 total cpu time spent up to now is 133.6 secs Computing kpt #: 257 total cpu time spent up to now is 134.0 secs Computing kpt #: 258 total cpu time spent up to now is 134.4 secs Computing kpt #: 259 total cpu time spent up to now is 134.8 secs Computing kpt #: 260 total cpu time spent up to now is 135.3 secs Computing kpt #: 261 total cpu time spent up to now is 135.7 secs Computing kpt #: 262 total cpu time spent up to now is 136.1 secs Computing kpt #: 263 total cpu time spent up to now is 136.6 secs Computing kpt #: 264 total cpu time spent up to now is 137.0 secs Computing kpt #: 265 total cpu time spent up to now is 137.5 secs Computing kpt #: 266 total cpu time spent up to now is 137.9 secs Computing kpt #: 267 total cpu time spent up to now is 138.4 secs Computing kpt #: 268 total cpu time spent up to now is 138.8 secs Computing kpt #: 269 total cpu time spent up to now is 139.3 secs Computing kpt #: 270 total cpu time spent up to now is 139.8 secs Computing kpt #: 271 total cpu time spent up to now is 140.3 secs Computing kpt #: 272 total cpu time spent up to now is 140.8 secs Computing kpt #: 273 total cpu time spent up to now is 141.4 secs Computing kpt #: 274 total cpu time spent up to now is 142.0 secs Computing kpt #: 275 total cpu time spent up to now is 142.5 secs Computing kpt #: 276 total cpu time spent up to now is 143.2 secs Computing kpt #: 277 total cpu time spent up to now is 143.9 secs Computing kpt #: 278 total cpu time spent up to now is 144.6 secs Computing kpt #: 279 total cpu time spent up to now is 145.4 secs Computing kpt #: 280 total cpu time spent up to now is 146.2 secs Computing kpt #: 281 total cpu time spent up to now is 146.8 secs Computing kpt #: 282 total cpu time spent up to now is 147.3 secs Computing kpt #: 283 total cpu time spent up to now is 147.9 secs Computing kpt #: 284 total cpu time spent up to now is 148.4 secs Computing kpt #: 285 total cpu time spent up to now is 149.0 secs Computing kpt #: 286 total cpu time spent up to now is 149.5 secs Computing kpt #: 287 total cpu time spent up to now is 150.1 secs Computing kpt #: 288 total cpu time spent up to now is 150.6 secs Computing kpt #: 289 total cpu time spent up to now is 151.2 secs Computing kpt #: 290 total cpu time spent up to now is 151.6 secs Computing kpt #: 291 total cpu time spent up to now is 152.1 secs Computing kpt #: 292 total cpu time spent up to now is 152.9 secs Computing kpt #: 293 total cpu time spent up to now is 153.4 secs Computing kpt #: 294 total cpu time spent up to now is 153.8 secs Computing kpt #: 295 total cpu time spent up to now is 154.3 secs Computing kpt #: 296 total cpu time spent up to now is 154.8 secs Computing kpt #: 297 total cpu time spent up to now is 155.3 secs Computing kpt #: 298 total cpu time spent up to now is 155.8 secs Computing kpt #: 299 total cpu time spent up to now is 156.2 secs Computing kpt #: 300 total cpu time spent up to now is 156.7 secs Computing kpt #: 301 total cpu time spent up to now is 157.2 secs Computing kpt #: 302 total cpu time spent up to now is 157.6 secs Computing kpt #: 303 total cpu time spent up to now is 158.1 secs Computing kpt #: 304 total cpu time spent up to now is 158.5 secs Computing kpt #: 305 total cpu time spent up to now is 158.9 secs Computing kpt #: 306 total cpu time spent up to now is 159.6 secs Computing kpt #: 307 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 160.6 secs Computing kpt #: 308 total cpu time spent up to now is 161.3 secs Computing kpt #: 309 total cpu time spent up to now is 161.9 secs Computing kpt #: 310 total cpu time spent up to now is 162.4 secs Computing kpt #: 311 total cpu time spent up to now is 163.0 secs Computing kpt #: 312 total cpu time spent up to now is 163.7 secs Computing kpt #: 313 total cpu time spent up to now is 164.3 secs Computing kpt #: 314 total cpu time spent up to now is 164.8 secs Computing kpt #: 315 total cpu time spent up to now is 165.4 secs Computing kpt #: 316 total cpu time spent up to now is 165.9 secs Computing kpt #: 317 total cpu time spent up to now is 166.4 secs Computing kpt #: 318 total cpu time spent up to now is 166.8 secs Computing kpt #: 319 total cpu time spent up to now is 167.4 secs Computing kpt #: 320 total cpu time spent up to now is 167.8 secs Computing kpt #: 321 total cpu time spent up to now is 168.2 secs Computing kpt #: 322 total cpu time spent up to now is 168.7 secs Computing kpt #: 323 total cpu time spent up to now is 169.1 secs Computing kpt #: 324 total cpu time spent up to now is 169.6 secs Computing kpt #: 325 total cpu time spent up to now is 170.0 secs Computing kpt #: 326 total cpu time spent up to now is 170.4 secs Computing kpt #: 327 total cpu time spent up to now is 170.8 secs Computing kpt #: 328 total cpu time spent up to now is 171.2 secs Computing kpt #: 329 total cpu time spent up to now is 171.7 secs Computing kpt #: 330 total cpu time spent up to now is 172.1 secs Computing kpt #: 331 total cpu time spent up to now is 172.5 secs Computing kpt #: 332 total cpu time spent up to now is 173.0 secs Computing kpt #: 333 total cpu time spent up to now is 173.4 secs Computing kpt #: 334 total cpu time spent up to now is 173.8 secs Computing kpt #: 335 total cpu time spent up to now is 174.3 secs Computing kpt #: 336 total cpu time spent up to now is 174.7 secs Computing kpt #: 337 total cpu time spent up to now is 175.1 secs Computing kpt #: 338 total cpu time spent up to now is 175.7 secs Computing kpt #: 339 total cpu time spent up to now is 176.1 secs Computing kpt #: 340 total cpu time spent up to now is 176.6 secs Computing kpt #: 341 total cpu time spent up to now is 177.1 secs Computing kpt #: 342 total cpu time spent up to now is 177.5 secs Computing kpt #: 343 total cpu time spent up to now is 178.0 secs Computing kpt #: 344 total cpu time spent up to now is 178.4 secs Computing kpt #: 345 total cpu time spent up to now is 178.9 secs Computing kpt #: 346 total cpu time spent up to now is 179.4 secs Computing kpt #: 347 total cpu time spent up to now is 179.9 secs ethr = 2.94E-08, avg # of iterations = 38.6 total cpu time spent up to now is 179.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7036 -11.7036 -11.3343 -11.3343 -11.3316 -11.3316 1.7672 1.7672 2.0227 2.0227 2.3227 2.3227 2.3963 2.3963 2.7768 2.7768 3.5783 3.5783 4.0088 4.0088 4.1594 4.1594 4.3082 4.3082 4.3294 4.3294 4.6059 4.6059 9.9489 9.9489 10.6855 10.6855 10.9828 10.9828 11.7931 11.7931 14.9243 14.9243 14.9497 14.9497 k = 0.0132 0.0076-0.0000 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7037 -11.7037 -11.3343 -11.3343 -11.3316 -11.3316 1.7684 1.7684 2.0225 2.0225 2.3219 2.3219 2.3963 2.3963 2.7777 2.7777 3.5787 3.5787 4.0085 4.0085 4.1587 4.1587 4.3092 4.3092 4.3292 4.3292 4.6060 4.6060 9.9362 9.9362 10.6414 10.6414 11.0420 11.0420 11.7924 11.7924 14.9153 14.9153 14.9437 14.9437 k = 0.0263 0.0152-0.0000 ( 2645 PWs) bands (ev): -30.3582 -30.3582 -11.7036 -11.7036 -11.3343 -11.3343 -11.3316 -11.3316 1.7719 1.7719 2.0218 2.0218 2.3196 2.3196 2.3963 2.3963 2.7802 2.7802 3.5798 3.5798 4.0078 4.0078 4.1567 4.1567 4.3120 4.3120 4.3287 4.3287 4.6064 4.6064 9.8976 9.8976 10.5618 10.5618 11.1677 11.1677 11.7901 11.7901 14.8856 14.8856 14.9396 14.9396 k = 0.0395 0.0228-0.0000 ( 2641 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3343 -11.3343 -11.3317 -11.3317 1.7776 1.7776 2.0207 2.0207 2.3157 2.3157 2.3962 2.3962 2.7845 2.7845 3.5816 3.5816 4.0066 4.0066 4.1535 4.1535 4.3164 4.3164 4.3279 4.3279 4.6071 4.6071 9.8325 9.8325 10.4899 10.4899 11.3169 11.3169 11.7866 11.7866 14.8447 14.8447 14.9387 14.9387 k = 0.0526 0.0304-0.0000 ( 2629 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3343 -11.3343 -11.3318 -11.3318 1.7854 1.7854 2.0191 2.0191 2.3104 2.3104 2.3961 2.3961 2.7904 2.7904 3.5842 3.5842 4.0049 4.0049 4.1495 4.1495 4.3220 4.3220 4.3270 4.3270 4.6079 4.6079 9.7429 9.7429 10.4357 10.4357 11.4767 11.4767 11.7822 11.7822 14.7990 14.7990 14.9388 14.9388 k = 0.0658 0.0380-0.0000 ( 2629 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3343 -11.3343 -11.3319 -11.3319 1.7953 1.7953 2.0171 2.0171 2.3036 2.3036 2.3959 2.3959 2.7980 2.7980 3.5874 3.5874 4.0028 4.0028 4.1449 4.1449 4.3246 4.3246 4.3300 4.3300 4.6090 4.6090 9.6344 9.6344 10.3983 10.3983 11.6392 11.6392 11.7802 11.7802 14.7510 14.7510 14.9393 14.9393 k = 0.0789 0.0456-0.0000 ( 2631 PWs) bands (ev): -30.3582 -30.3582 -11.7038 -11.7038 -11.3344 -11.3344 -11.3320 -11.3320 1.8070 1.8070 2.0146 2.0146 2.2955 2.2955 2.3958 2.3958 2.8073 2.8073 3.5913 3.5913 4.0002 4.0002 4.1400 4.1400 4.3232 4.3232 4.3377 4.3377 4.6102 4.6102 9.5130 9.5130 10.3735 10.3735 11.7442 11.7442 11.8384 11.8384 14.7019 14.7019 14.9399 14.9399 k = 0.0921 0.0532-0.0000 ( 2629 PWs) bands (ev): -30.3581 -30.3581 -11.7039 -11.7039 -11.3346 -11.3346 -11.3321 -11.3321 1.8203 1.8203 2.0119 2.0119 2.2863 2.2863 2.3957 2.3957 2.8184 2.8184 3.5958 3.5958 3.9972 3.9972 4.1352 4.1352 4.3213 4.3213 4.3465 4.3465 4.6116 4.6116 9.3838 9.3838 10.3572 10.3572 11.7449 11.7449 12.0021 12.0021 14.6527 14.6527 14.9406 14.9406 k = 0.1053 0.0608-0.0000 ( 2629 PWs) bands (ev): -30.3581 -30.3581 -11.7040 -11.7040 -11.3348 -11.3348 -11.3322 -11.3322 1.8349 1.8349 2.0087 2.0087 2.2761 2.2761 2.3957 2.3957 2.8312 2.8312 3.6009 3.6009 3.9938 3.9938 4.1306 4.1306 4.3192 4.3192 4.3558 4.3558 4.6130 4.6130 9.2502 9.2502 10.3467 10.3467 11.7345 11.7345 12.1769 12.1769 14.6040 14.6040 14.9409 14.9410 k = 0.1184 0.0684-0.0000 ( 2633 PWs) bands (ev): -30.3580 -30.3580 -11.7041 -11.7041 -11.3351 -11.3351 -11.3322 -11.3322 1.8504 1.8504 2.0053 2.0053 2.2651 2.2651 2.3956 2.3956 2.8459 2.8459 3.6065 3.6065 3.9900 3.9900 4.1265 4.1265 4.3169 4.3169 4.3657 4.3657 4.6146 4.6146 9.1144 9.1144 10.3402 10.3402 11.7210 11.7210 12.3531 12.3531 14.5566 14.5566 14.9335 14.9336 k = 0.1316 0.0760-0.0000 ( 2631 PWs) bands (ev): -30.3580 -30.3580 -11.7042 -11.7042 -11.3355 -11.3355 -11.3322 -11.3322 1.8665 1.8665 2.0017 2.0017 2.2536 2.2536 2.3955 2.3955 2.8623 2.8623 3.6127 3.6127 3.9860 3.9860 4.1230 4.1230 4.3146 4.3146 4.3759 4.3759 4.6162 4.6162 8.9777 8.9777 10.3365 10.3365 11.7055 11.7055 12.5283 12.5283 14.5110 14.5110 14.8897 14.8897 k = 0.1447 0.0836-0.0000 ( 2631 PWs) bands (ev): -30.3579 -30.3579 -11.7043 -11.7043 -11.3359 -11.3359 -11.3322 -11.3322 1.8826 1.8826 1.9979 1.9979 2.2418 2.2418 2.3955 2.3955 2.8807 2.8807 3.6194 3.6194 3.9819 3.9819 4.1202 4.1202 4.3123 4.3123 4.3864 4.3864 4.6178 4.6178 8.8411 8.8411 10.3350 10.3350 11.6882 11.6882 12.7004 12.7004 14.4683 14.4683 14.8414 14.8414 k = 0.1579 0.0912-0.0000 ( 2631 PWs) bands (ev): -30.3579 -30.3579 -11.7044 -11.7044 -11.3363 -11.3363 -11.3321 -11.3321 1.8981 1.8981 1.9940 1.9940 2.2302 2.2302 2.3954 2.3954 2.9010 2.9010 3.6265 3.6265 3.9778 3.9778 4.1181 4.1181 4.3101 4.3101 4.3971 4.3971 4.6194 4.6194 8.7050 8.7050 10.3352 10.3352 11.6691 11.6691 12.8666 12.8666 14.4293 14.4293 14.7953 14.7953 k = 0.1711 0.0988-0.0000 ( 2631 PWs) bands (ev): -30.3578 -30.3578 -11.7045 -11.7045 -11.3368 -11.3368 -11.3320 -11.3320 1.9122 1.9122 1.9902 1.9902 2.2192 2.2192 2.3953 2.3953 2.9232 2.9232 3.6340 3.6340 3.9740 3.9740 4.1170 4.1170 4.3079 4.3079 4.4081 4.4081 4.6210 4.6210 8.5697 8.5697 10.3367 10.3367 11.6484 11.6484 13.0234 13.0234 14.3953 14.3953 14.7553 14.7553 k = 0.1842 0.1064-0.0000 ( 2629 PWs) bands (ev): -30.3578 -30.3578 -11.7046 -11.7046 -11.3374 -11.3374 -11.3318 -11.3318 1.9242 1.9242 1.9867 1.9867 2.2093 2.2093 2.3952 2.3952 2.9473 2.9473 3.6418 3.6418 3.9706 3.9706 4.1166 4.1166 4.3059 4.3059 4.4192 4.4192 4.6225 4.6225 8.4356 8.4356 10.3395 10.3395 11.6261 11.6261 13.1660 13.1660 14.3677 14.3677 14.7258 14.7258 k = 0.1974 0.1140-0.0000 ( 2629 PWs) bands (ev): -30.3577 -30.3577 -11.7048 -11.7048 -11.3379 -11.3379 -11.3317 -11.3317 1.9329 1.9329 1.9837 1.9837 2.2012 2.2012 2.3950 2.3950 2.9732 2.9732 3.6499 3.6499 3.9680 3.9680 4.1172 4.1172 4.3041 4.3041 4.4304 4.4304 4.6239 4.6239 8.3025 8.3025 10.3433 10.3433 11.6023 11.6023 13.2885 13.2885 14.3468 14.3468 14.7126 14.7126 k = 0.2105 0.1215-0.0000 ( 2633 PWs) bands (ev): -30.3577 -30.3577 -11.7049 -11.7049 -11.3385 -11.3385 -11.3316 -11.3316 1.9378 1.9378 1.9811 1.9811 2.1955 2.1955 2.3948 2.3948 3.0007 3.0007 3.6582 3.6582 3.9665 3.9665 4.1186 4.1186 4.3026 4.3026 4.4418 4.4418 4.6254 4.6254 8.1707 8.1707 10.3480 10.3480 11.5771 11.5771 13.3848 13.3848 14.3312 14.3312 14.7210 14.7210 k = 0.2237 0.1291-0.0000 ( 2633 PWs) bands (ev): -30.3576 -30.3576 -11.7050 -11.7050 -11.3391 -11.3391 -11.3314 -11.3314 1.9387 1.9387 1.9785 1.9785 2.1928 2.1928 2.3945 2.3945 3.0297 3.0297 3.6665 3.6665 3.9663 3.9663 4.1208 4.1208 4.3015 4.3015 4.4534 4.4534 4.6268 4.6268 8.0400 8.0400 10.3536 10.3536 11.5506 11.5506 13.4514 13.4514 14.3173 14.3173 14.7130 14.7131 k = 0.2368 0.1367-0.0000 ( 2631 PWs) bands (ev): -30.3575 -30.3575 -11.7052 -11.7052 -11.3397 -11.3397 -11.3312 -11.3312 1.9362 1.9362 1.9751 1.9751 2.1932 2.1932 2.3941 2.3941 3.0599 3.0599 3.6747 3.6747 3.9679 3.9679 4.1238 4.1238 4.3009 4.3009 4.4652 4.4652 4.6283 4.6283 7.9105 7.9105 10.3600 10.3600 11.5229 11.5229 13.4888 13.4888 14.3019 14.3019 14.6644 14.6644 k = 0.2500 0.1443-0.0000 ( 2625 PWs) bands (ev): -30.3575 -30.3575 -11.7053 -11.7053 -11.3403 -11.3403 -11.3310 -11.3310 1.9309 1.9309 1.9704 1.9704 2.1965 2.1965 2.3937 2.3937 3.0908 3.0908 3.6827 3.6827 3.9715 3.9715 4.1277 4.1277 4.3008 4.3008 4.4772 4.4772 4.6300 4.6300 7.7821 7.7821 10.3671 10.3671 11.4943 11.4943 13.5017 13.5017 14.2840 14.2840 14.6130 14.6130 k = 0.2632 0.1519-0.0000 ( 2627 PWs) bands (ev): -30.3574 -30.3574 -11.7054 -11.7054 -11.3409 -11.3409 -11.3309 -11.3309 1.9235 1.9235 1.9646 1.9646 2.2022 2.2022 2.3932 2.3932 3.1221 3.1221 3.6901 3.6901 3.9776 3.9776 4.1324 4.1324 4.3015 4.3015 4.4893 4.4893 4.6321 4.6321 7.6548 7.6548 10.3749 10.3749 11.4648 11.4648 13.4967 13.4967 14.2639 14.2639 14.5621 14.5621 k = 0.2763 0.1595-0.0000 ( 2635 PWs) bands (ev): -30.3573 -30.3573 -11.7056 -11.7056 -11.3415 -11.3415 -11.3307 -11.3307 1.9139 1.9139 1.9581 1.9581 2.2096 2.2096 2.3927 2.3927 3.1532 3.1532 3.6968 3.6968 3.9862 3.9862 4.1380 4.1380 4.3032 4.3032 4.5016 4.5016 4.6349 4.6349 7.5284 7.5284 10.3833 10.3833 11.4348 11.4348 13.4795 13.4795 14.2427 14.2427 14.5125 14.5125 k = 0.2895 0.1671-0.0000 ( 2629 PWs) bands (ev): -30.3573 -30.3573 -11.7057 -11.7057 -11.3420 -11.3420 -11.3305 -11.3305 1.9026 1.9026 1.9516 1.9516 2.2181 2.2181 2.3920 2.3920 3.1836 3.1836 3.7026 3.7026 3.9973 3.9973 4.1444 4.1444 4.3061 4.3061 4.5138 4.5138 4.6390 4.6390 7.4030 7.4030 10.3922 10.3922 11.4043 11.4043 13.4548 13.4548 14.2211 14.2211 14.4649 14.4649 k = 0.3026 0.1747-0.0000 ( 2629 PWs) bands (ev): -30.3572 -30.3572 -11.7058 -11.7058 -11.3425 -11.3425 -11.3304 -11.3304 1.8896 1.8896 1.9454 1.9454 2.2271 2.2271 2.3912 2.3912 3.2129 3.2129 3.7073 3.7073 4.0105 4.0105 4.1516 4.1516 4.3106 4.3106 4.5257 4.5257 4.6450 4.6450 7.2785 7.2785 10.4014 10.4014 11.3738 11.3738 13.4259 13.4259 14.1993 14.1993 14.4199 14.4199 k = 0.3158 0.1823-0.0000 ( 2631 PWs) bands (ev): -30.3571 -30.3571 -11.7059 -11.7059 -11.3431 -11.3431 -11.3302 -11.3302 1.8756 1.8756 1.9397 1.9397 2.2363 2.2363 2.3904 2.3904 3.2406 3.2406 3.7109 3.7109 4.0251 4.0251 4.1594 4.1594 4.3171 4.3171 4.5367 4.5367 4.6543 4.6543 7.1549 7.1549 10.4110 10.4110 11.3435 11.3435 13.3949 13.3949 14.1772 14.1772 14.3781 14.3781 k = 0.3289 0.1899-0.0000 ( 2631 PWs) bands (ev): -30.3571 -30.3571 -11.7061 -11.7061 -11.3436 -11.3436 -11.3300 -11.3300 1.8610 1.8610 1.9345 1.9345 2.2454 2.2454 2.3894 2.3894 3.2663 3.2663 3.7135 3.7135 4.0404 4.0404 4.1677 4.1677 4.3260 4.3260 4.5460 4.5460 4.6684 4.6684 7.0321 7.0321 10.4208 10.4208 11.3135 11.3135 13.3633 13.3633 14.1545 14.1545 14.3404 14.3404 k = 0.3421 0.1975-0.0000 ( 2629 PWs) bands (ev): -30.3570 -30.3570 -11.7061 -11.7061 -11.3441 -11.3441 -11.3299 -11.3299 1.8461 1.8461 1.9298 1.9298 2.2541 2.2541 2.3884 2.3884 3.2899 3.2899 3.7152 3.7152 4.0554 4.0554 4.1759 4.1759 4.3376 4.3376 4.5530 4.5530 4.6889 4.6889 6.9101 6.9101 10.4306 10.4306 11.2844 11.2844 13.3322 13.3322 14.1308 14.1308 14.3073 14.3073 k = 0.3553 0.2051-0.0000 ( 2642 PWs) bands (ev): -30.3570 -30.3570 -11.7063 -11.7063 -11.3445 -11.3445 -11.3298 -11.3298 1.8315 1.8315 1.9254 1.9254 2.2624 2.2624 2.3872 2.3872 3.3111 3.3111 3.7161 3.7161 4.0692 4.0692 4.1837 4.1837 4.3518 4.3518 4.5575 4.5575 4.7170 4.7170 6.7889 6.7889 10.4404 10.4404 11.2562 11.2562 13.3023 13.3023 14.1060 14.1060 14.2793 14.2793 k = 0.3684 0.2127-0.0000 ( 2642 PWs) bands (ev): -30.3569 -30.3569 -11.7064 -11.7064 -11.3450 -11.3450 -11.3296 -11.3296 1.8173 1.8173 1.9214 1.9214 2.2702 2.2702 2.3860 2.3860 3.3300 3.3300 3.7164 3.7164 4.0816 4.0816 4.1904 4.1904 4.3680 4.3680 4.5596 4.5596 4.7537 4.7537 6.6685 6.6685 10.4500 10.4500 11.2293 11.2293 13.2742 13.2742 14.0804 14.0804 14.2564 14.2564 k = 0.3816 0.2203-0.0000 ( 2642 PWs) bands (ev): -30.3569 -30.3569 -11.7065 -11.7065 -11.3453 -11.3453 -11.3295 -11.3295 1.8038 1.8038 1.9179 1.9179 2.2774 2.2774 2.3847 2.3847 3.3467 3.3467 3.7162 3.7162 4.0923 4.0923 4.1960 4.1960 4.3854 4.3854 4.5598 4.5598 4.7992 4.7992 6.5491 6.5491 10.4592 10.4592 11.2041 11.2041 13.2482 13.2482 14.0544 14.0544 14.2380 14.2380 k = 0.3947 0.2279-0.0000 ( 2632 PWs) bands (ev): -30.3568 -30.3568 -11.7065 -11.7065 -11.3456 -11.3456 -11.3293 -11.3293 1.7912 1.7912 1.9147 1.9147 2.2841 2.2841 2.3834 2.3834 3.3611 3.3611 3.7157 3.7157 4.1015 4.1015 4.2002 4.2002 4.4030 4.4030 4.5585 4.5585 4.8536 4.8536 6.4306 6.4306 10.4680 10.4680 11.1807 11.1807 13.2246 13.2246 14.0290 14.0290 14.2237 14.2237 k = 0.4079 0.2355-0.0000 ( 2636 PWs) bands (ev): -30.3568 -30.3568 -11.7066 -11.7066 -11.3459 -11.3459 -11.3292 -11.3292 1.7798 1.7798 1.9118 1.9118 2.2901 2.2901 2.3820 2.3820 3.3734 3.3734 3.7150 3.7150 4.1093 4.1093 4.2034 4.2034 4.4199 4.4199 4.5560 4.5560 4.9166 4.9166 6.3131 6.3131 10.4761 10.4761 11.1594 11.1594 13.2035 13.2035 14.0047 14.0047 14.2124 14.2124 k = 0.4211 0.2431-0.0000 ( 2640 PWs) bands (ev): -30.3568 -30.3568 -11.7067 -11.7067 -11.3462 -11.3462 -11.3292 -11.3292 1.7695 1.7695 1.9094 1.9094 2.2954 2.2954 2.3806 2.3806 3.3837 3.3837 3.7142 3.7142 4.1158 4.1158 4.2057 4.2057 4.4355 4.4355 4.5526 4.5526 4.9874 4.9874 6.1968 6.1968 10.4835 10.4835 11.1405 11.1405 13.1850 13.1850 13.9825 13.9825 14.2037 14.2037 k = 0.4342 0.2507-0.0000 ( 2636 PWs) bands (ev): -30.3568 -30.3568 -11.7067 -11.7067 -11.3465 -11.3465 -11.3291 -11.3291 1.7607 1.7607 1.9073 1.9073 2.3000 2.3000 2.3793 2.3793 3.3922 3.3922 3.7134 3.7134 4.1212 4.1212 4.2072 4.2072 4.4497 4.4497 4.5485 4.5485 5.0654 5.0654 6.0818 6.0818 10.4900 10.4900 11.1241 11.1241 13.1693 13.1693 13.9629 13.9629 14.1971 14.1971 k = 0.4474 0.2583-0.0000 ( 2642 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3467 -11.3467 -11.3290 -11.3290 1.7533 1.7533 1.9056 1.9056 2.3039 2.3039 2.3781 2.3781 3.3990 3.3990 3.7126 3.7126 4.1256 4.1256 4.2082 4.2082 4.4624 4.4624 4.5439 4.5439 5.1496 5.1496 5.9683 5.9683 10.4955 10.4955 11.1105 11.1105 13.1564 13.1564 13.9463 13.9463 14.1922 14.1922 k = 0.4605 0.2659-0.0000 ( 2650 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3469 -11.3469 -11.3290 -11.3290 1.7475 1.7475 1.9043 1.9043 2.3070 2.3070 2.3771 2.3771 3.4042 3.4042 3.7120 3.7120 4.1289 4.1289 4.2088 4.2088 4.4733 4.4733 4.5389 4.5389 5.2393 5.2393 5.8565 5.8565 10.4999 10.4999 11.0997 11.0997 13.1462 13.1462 13.9330 13.9330 14.1885 14.1885 k = 0.4737 0.2735-0.0000 ( 2648 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3470 -11.3470 -11.3289 -11.3289 1.7433 1.7433 1.9033 1.9033 2.3093 2.3093 2.3763 2.3763 3.4079 3.4079 3.7115 3.7115 4.1313 4.1313 4.2092 4.2092 4.4823 4.4823 4.5341 4.5341 5.3336 5.3336 5.7467 5.7467 10.5031 10.5031 11.0919 11.0919 13.1390 13.1390 13.9234 13.9234 14.1861 14.1861 k = 0.4868 0.2811-0.0000 ( 2648 PWs) bands (ev): -30.3567 -30.3567 -11.7069 -11.7069 -11.3470 -11.3470 -11.3289 -11.3289 1.7407 1.7407 1.9027 1.9027 2.3107 2.3107 2.3758 2.3758 3.4100 3.4100 3.7112 3.7112 4.1328 4.1328 4.2094 4.2094 4.4887 4.4887 4.5302 4.5302 5.4320 5.4320 5.6392 5.6392 10.5050 10.5050 11.0872 11.0872 13.1347 13.1347 13.9176 13.9176 14.1847 14.1847 k = 0.5000 0.2887-0.0000 ( 2644 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3470 -11.3470 -11.3289 -11.3289 1.7399 1.7399 1.9025 1.9025 2.3112 2.3112 2.3756 2.3756 3.4108 3.4108 3.7111 3.7111 4.1333 4.1333 4.2095 4.2095 4.4911 4.4911 4.5286 4.5286 5.5288 5.5288 5.5395 5.5395 10.5057 10.5057 11.0856 11.0856 13.1332 13.1332 13.9156 13.9156 14.1843 14.1843 k = 0.5000 0.2887-0.0000 ( 2644 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3470 -11.3470 -11.3289 -11.3289 1.7399 1.7399 1.9025 1.9025 2.3112 2.3112 2.3756 2.3756 3.4108 3.4108 3.7111 3.7111 4.1333 4.1333 4.2095 4.2095 4.4911 4.4911 4.5286 4.5286 5.5288 5.5288 5.5395 5.5395 10.5057 10.5057 11.0856 11.0856 13.1332 13.1332 13.9156 13.9156 14.1843 14.1843 k = 0.4924 0.3018-0.0000 ( 2644 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3470 -11.3470 -11.3289 -11.3289 1.7399 1.7399 1.9019 1.9019 2.3108 2.3108 2.3760 2.3760 3.4085 3.4085 3.7130 3.7130 4.1328 4.1328 4.2109 4.2109 4.4891 4.4891 4.5314 4.5314 5.5261 5.5261 5.5446 5.5446 10.4732 10.4732 11.1139 11.1139 13.1352 13.1352 13.9145 13.9145 14.1848 14.1848 k = 0.4848 0.3149-0.0000 ( 2640 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3469 -11.3469 -11.3290 -11.3290 1.7401 1.7401 1.8998 1.8998 2.3097 2.3097 2.3769 2.3769 3.4020 3.4020 3.7183 3.7183 4.1316 4.1316 4.2149 4.2149 4.4842 4.4842 4.5385 4.5385 5.5225 5.5225 5.5554 5.5554 10.3900 10.3900 11.1847 11.1847 13.1409 13.1409 13.9111 13.9111 14.1861 14.1861 k = 0.4773 0.3280-0.0000 ( 2642 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3468 -11.3468 -11.3291 -11.3291 1.7402 1.7402 1.8965 1.8965 2.3078 2.3078 2.3785 2.3785 3.3919 3.3919 3.7265 3.7265 4.1298 4.1298 4.2211 4.2211 4.4782 4.4782 4.5486 4.5486 5.5199 5.5199 5.5702 5.5702 10.2784 10.2784 11.2756 11.2756 13.1503 13.1503 13.9056 13.9056 14.1885 14.1885 k = 0.4697 0.3412-0.0000 ( 2646 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3467 -11.3467 -11.3293 -11.3293 1.7405 1.7405 1.8920 1.8920 2.3055 2.3055 2.3804 2.3804 3.3790 3.3790 3.7366 3.7366 4.1280 4.1280 4.2288 4.2288 4.4718 4.4718 4.5607 4.5607 5.5181 5.5181 5.5886 5.5886 10.1519 10.1519 11.3732 11.3732 13.1632 13.1632 13.8979 13.8979 14.1919 14.1919 k = 0.4621 0.3543-0.0000 ( 2642 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3465 -11.3465 -11.3295 -11.3295 1.7408 1.7408 1.8863 1.8863 2.3027 2.3027 2.3827 2.3827 3.3643 3.3643 3.7480 3.7480 4.1264 4.1264 4.2374 4.2374 4.4655 4.4655 4.5748 4.5748 5.5172 5.5172 5.6106 5.6106 10.0175 10.0175 11.4707 11.4707 13.1795 13.1795 13.8883 13.8883 14.1965 14.1965 k = 0.4545 0.3674-0.0000 ( 2642 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3463 -11.3463 -11.3297 -11.3297 1.7412 1.7412 1.8796 1.8796 2.2997 2.2997 2.3851 2.3851 3.3484 3.3484 3.7598 3.7598 4.1253 4.1253 4.2463 4.2463 4.4597 4.4597 4.5907 4.5907 5.5170 5.5170 5.6360 5.6360 9.8788 9.8788 11.5647 11.5647 13.1987 13.1987 13.8767 13.8767 14.2023 14.2023 k = 0.4470 0.3805-0.0000 ( 2640 PWs) bands (ev): -30.3566 -30.3566 -11.7067 -11.7067 -11.3461 -11.3461 -11.3300 -11.3300 1.7416 1.7416 1.8721 1.8721 2.2965 2.2965 2.3877 2.3877 3.3320 3.3320 3.7715 3.7715 4.1248 4.1248 4.2548 4.2548 4.4543 4.4543 4.6086 4.6086 5.5176 5.5176 5.6645 5.6645 9.7382 9.7382 11.6533 11.6533 13.2205 13.2205 13.8636 13.8636 14.2095 14.2095 k = 0.4394 0.3936-0.0000 ( 2644 PWs) bands (ev): -30.3566 -30.3566 -11.7067 -11.7067 -11.3458 -11.3458 -11.3303 -11.3303 1.7421 1.7421 1.8638 1.8638 2.2932 2.2932 2.3902 2.3902 3.3155 3.3155 3.7827 3.7827 4.1249 4.1249 4.2626 4.2626 4.4497 4.4497 4.6282 4.6282 5.5190 5.5190 5.6955 5.6955 9.5972 9.5972 11.7354 11.7354 13.2442 13.2442 13.8491 13.8491 14.2181 14.2181 k = 0.4318 0.4068-0.0000 ( 2648 PWs) bands (ev): -30.3566 -30.3566 -11.7067 -11.7067 -11.3455 -11.3455 -11.3307 -11.3307 1.7425 1.7425 1.8550 1.8550 2.2900 2.2900 2.3927 2.3927 3.2995 3.2995 3.7931 3.7931 4.1258 4.1258 4.2691 4.2691 4.4460 4.4460 4.6496 4.6496 5.5216 5.5216 5.7286 5.7286 9.4572 9.4572 11.8104 11.8104 13.2691 13.2691 13.8336 13.8336 14.2282 14.2282 k = 0.4242 0.4199-0.0000 ( 2638 PWs) bands (ev): -30.3566 -30.3566 -11.7066 -11.7066 -11.3451 -11.3451 -11.3311 -11.3311 1.7431 1.7431 1.8458 1.8458 2.2869 2.2869 2.3951 2.3951 3.2841 3.2841 3.8025 3.8025 4.1275 4.1275 4.2740 4.2740 4.4431 4.4431 4.6725 4.6725 5.5254 5.5254 5.7629 5.7629 9.3194 9.3194 11.8783 11.8783 13.2945 13.2945 13.8176 13.8176 14.2398 14.2398 k = 0.4167 0.4330-0.0000 ( 2634 PWs) bands (ev): -30.3566 -30.3566 -11.7066 -11.7066 -11.3448 -11.3448 -11.3314 -11.3314 1.7436 1.7436 1.8364 1.8364 2.2838 2.2838 2.3974 2.3974 3.2696 3.2696 3.8108 3.8108 4.1300 4.1300 4.2770 4.2770 4.4413 4.4413 4.6964 4.6964 5.5308 5.5308 5.7978 5.7978 9.1851 9.1851 11.9388 11.9388 13.3196 13.3196 13.8015 13.8015 14.2531 14.2531 k = 0.4091 0.4461-0.0000 ( 2630 PWs) bands (ev): -30.3566 -30.3566 -11.7065 -11.7065 -11.3444 -11.3444 -11.3318 -11.3318 1.7441 1.7441 1.8270 1.8270 2.2810 2.2810 2.3995 2.3995 3.2562 3.2562 3.8180 3.8180 4.1332 4.1332 4.2783 4.2783 4.4404 4.4404 4.7209 4.7209 5.5382 5.5382 5.8321 5.8321 9.0554 9.0554 11.9922 11.9922 13.3434 13.3434 13.7856 13.7856 14.2680 14.2680 k = 0.4015 0.4593-0.0000 ( 2628 PWs) bands (ev): -30.3566 -30.3566 -11.7065 -11.7065 -11.3440 -11.3440 -11.3323 -11.3323 1.7447 1.7447 1.8177 1.8177 2.2785 2.2785 2.4014 2.4014 3.2440 3.2440 3.8242 3.8242 4.1370 4.1370 4.2780 4.2780 4.4403 4.4403 4.7454 4.7454 5.5480 5.5480 5.8648 5.8648 8.9317 8.9317 12.0389 12.0389 13.3653 13.3653 13.7707 13.7707 14.2845 14.2845 k = 0.3939 0.4724-0.0000 ( 2632 PWs) bands (ev): -30.3566 -30.3566 -11.7065 -11.7065 -11.3436 -11.3436 -11.3327 -11.3327 1.7452 1.7452 1.8087 1.8087 2.2762 2.2762 2.4031 2.4031 3.2331 3.2331 3.8293 3.8293 4.1415 4.1415 4.2762 4.2762 4.4408 4.4408 4.7691 4.7691 5.5605 5.5605 5.8946 5.8946 8.8154 8.8154 12.0792 12.0792 13.3844 13.3844 13.7569 13.7569 14.3026 14.3026 k = 0.3864 0.4855-0.0000 ( 2632 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3433 -11.3433 -11.3332 -11.3332 1.7458 1.7458 1.8001 1.8001 2.2741 2.2741 2.4046 2.4046 3.2235 3.2235 3.8334 3.8334 4.1463 4.1463 4.2732 4.2732 4.4417 4.4417 4.7915 4.7915 5.5762 5.5762 5.9203 5.9203 8.7080 8.7080 12.1135 12.1135 13.4003 13.4003 13.7447 13.7447 14.3224 14.3224 k = 0.3788 0.4986-0.0000 ( 2634 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3429 -11.3429 -11.3336 -11.3336 1.7464 1.7464 1.7922 1.7922 2.2724 2.2724 2.4059 2.4059 3.2153 3.2153 3.8367 3.8367 4.1514 4.1514 4.2695 4.2695 4.4429 4.4429 4.8119 4.8119 5.5953 5.5953 5.9404 5.9404 8.6110 8.6110 12.1421 12.1421 13.4127 13.4127 13.7345 13.7345 14.3437 14.3437 k = 0.3712 0.5117-0.0000 ( 2634 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3426 -11.3426 -11.3340 -11.3340 1.7470 1.7470 1.7851 1.7851 2.2711 2.2711 2.4070 2.4070 3.2084 3.2084 3.8392 3.8392 4.1566 4.1566 4.2654 4.2654 4.4441 4.4441 4.8296 4.8296 5.6180 5.6180 5.9535 5.9535 8.5261 8.5261 12.1656 12.1656 13.4217 13.4217 13.7263 13.7263 14.3665 14.3665 k = 0.3636 0.5249-0.0000 ( 2632 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3422 -11.3422 -11.3343 -11.3343 1.7475 1.7475 1.7789 1.7789 2.2700 2.2700 2.4079 2.4079 3.2029 3.2029 3.8411 3.8411 4.1616 4.1616 4.2611 4.2611 4.4454 4.4454 4.8444 4.8444 5.6441 5.6441 5.9584 5.9584 8.4548 8.4548 12.1842 12.1842 13.4275 13.4275 13.7202 13.7202 14.3906 14.3906 k = 0.3561 0.5380-0.0000 ( 2628 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3420 -11.3420 -11.3346 -11.3346 1.7479 1.7479 1.7739 1.7739 2.2692 2.2692 2.4086 2.4086 3.1987 3.1987 3.8424 3.8424 4.1661 4.1661 4.2572 4.2572 4.4464 4.4464 4.8558 4.8558 5.6731 5.6731 5.9547 5.9547 8.3985 8.3985 12.1983 12.1983 13.4308 13.4308 13.7158 13.7158 14.4160 14.4160 k = 0.3485 0.5511-0.0000 ( 2630 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3418 -11.3418 -11.3348 -11.3348 1.7481 1.7481 1.7703 1.7703 2.2686 2.2686 2.4091 2.4091 3.1957 3.1957 3.8433 3.8433 4.1697 4.1697 4.2540 4.2540 4.4473 4.4473 4.8639 4.8639 5.7031 5.7031 5.9432 5.9432 8.3581 8.3581 12.2081 12.2081 13.4322 13.4322 13.7129 13.7129 14.4423 14.4423 k = 0.3409 0.5642-0.0000 ( 2626 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3417 -11.3417 -11.3349 -11.3349 1.7481 1.7481 1.7682 1.7682 2.2684 2.2684 2.4093 2.4093 3.1941 3.1941 3.8437 3.8437 4.1721 4.1721 4.2519 4.2519 4.4478 4.4478 4.8686 4.8686 5.7298 5.7298 5.9277 5.9277 8.3340 8.3340 12.2138 12.2138 13.4326 13.4326 13.7114 13.7114 14.4694 14.4694 k = 0.3333 0.5774-0.0000 ( 2622 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3416 -11.3416 -11.3349 -11.3349 1.7481 1.7481 1.7675 1.7675 2.2683 2.2683 2.4094 2.4094 3.1935 3.1935 3.8439 3.8439 4.1729 4.1729 4.2512 4.2512 4.4480 4.4480 4.8702 4.8702 5.7422 5.7422 5.9188 5.9188 8.3261 8.3261 12.2156 12.2156 13.4326 13.4326 13.7109 13.7109 14.4969 14.4969 k = 0.3333 0.5774-0.0000 ( 2622 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3416 -11.3416 -11.3349 -11.3349 1.7481 1.7481 1.7675 1.7675 2.2683 2.2683 2.4094 2.4094 3.1935 3.1935 3.8439 3.8439 4.1729 4.1729 4.2512 4.2512 4.4480 4.4480 4.8702 4.8702 5.7422 5.7422 5.9188 5.9188 8.3261 8.3261 12.2156 12.2156 13.4326 13.4326 13.7109 13.7109 14.4969 14.4970 k = 0.3256 0.5639-0.0000 ( 2622 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3417 -11.3417 -11.3349 -11.3349 1.7483 1.7483 1.7681 1.7681 2.2684 2.2684 2.4093 2.4093 3.1941 3.1941 3.8437 3.8437 4.1720 4.1720 4.2519 4.2519 4.4478 4.4478 4.8687 4.8687 5.7255 5.7255 5.9320 5.9320 8.3340 8.3340 12.2138 12.2138 13.4328 13.4328 13.7114 13.7114 14.4690 14.4691 k = 0.3178 0.5505-0.0000 ( 2632 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3418 -11.3418 -11.3348 -11.3348 1.7490 1.7490 1.7698 1.7698 2.2685 2.2685 2.4091 2.4091 3.1956 3.1956 3.8434 3.8434 4.1696 4.1696 4.2540 4.2540 4.4471 4.4471 4.8644 4.8644 5.6795 5.6795 5.9680 5.9680 8.3570 8.3570 12.2083 12.2083 13.4339 13.4339 13.7128 13.7128 14.4420 14.4420 k = 0.3101 0.5371-0.0000 ( 2636 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3420 -11.3420 -11.3346 -11.3346 1.7506 1.7506 1.7723 1.7723 2.2688 2.2688 2.4087 2.4087 3.1981 3.1981 3.8429 3.8429 4.1658 4.1658 4.2571 4.2571 4.4459 4.4459 4.8577 4.8577 5.6150 5.6150 6.0173 6.0173 8.3934 8.3934 12.1993 12.1993 13.4363 13.4363 13.7154 13.7154 14.4163 14.4163 k = 0.3023 0.5236-0.0000 ( 2640 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3422 -11.3422 -11.3344 -11.3344 1.7532 1.7532 1.7755 1.7755 2.2690 2.2690 2.4081 2.4081 3.2014 3.2014 3.8422 3.8422 4.1611 4.1611 4.2608 4.2608 4.4440 4.4440 4.8488 4.8488 5.5392 5.5392 6.0741 6.0741 8.4416 8.4416 12.1871 12.1871 13.4403 13.4403 13.7191 13.7191 14.3920 14.3920 k = 0.2946 0.5102-0.0000 ( 2640 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3424 -11.3424 -11.3342 -11.3342 1.7569 1.7569 1.7793 1.7793 2.2691 2.2691 2.4074 2.4074 3.2053 3.2053 3.8414 3.8414 4.1557 4.1557 4.2647 4.2647 4.4415 4.4415 4.8382 4.8382 5.4562 5.4562 6.1361 6.1361 8.4999 8.4999 12.1720 12.1720 13.4462 13.4462 13.7243 13.7243 14.3694 14.3694 k = 0.2868 0.4968-0.0000 ( 2644 PWs) bands (ev): -30.3566 -30.3566 -11.7064 -11.7064 -11.3426 -11.3426 -11.3339 -11.3339 1.7618 1.7618 1.7837 1.7837 2.2691 2.2691 2.4067 2.4067 3.2098 3.2098 3.8404 3.8404 4.1499 4.1499 4.2684 4.2684 4.4381 4.4381 4.8261 4.8261 5.3686 5.3686 6.2019 6.2019 8.5666 8.5666 12.1540 12.1540 13.4541 13.4541 13.7309 13.7309 14.3485 14.3485 k = 0.2791 0.4834-0.0000 ( 2640 PWs) bands (ev): -30.3566 -30.3566 -11.7064 -11.7064 -11.3428 -11.3428 -11.3336 -11.3336 1.7679 1.7679 1.7886 1.7886 2.2688 2.2688 2.4058 2.4058 3.2146 3.2146 3.8394 3.8394 4.1438 4.1438 4.2717 4.2717 4.4338 4.4338 4.8129 4.8129 5.2788 5.2788 6.2709 6.2709 8.6404 8.6404 12.1336 12.1336 13.4641 13.4641 13.7394 13.7394 14.3295 14.3295 k = 0.2713 0.4699-0.0000 ( 2642 PWs) bands (ev): -30.3566 -30.3566 -11.7064 -11.7064 -11.3429 -11.3429 -11.3333 -11.3333 1.7751 1.7751 1.7941 1.7941 2.2683 2.2683 2.4049 2.4049 3.2195 3.2195 3.8382 3.8382 4.1374 4.1374 4.2744 4.2744 4.4281 4.4281 4.7987 4.7987 5.1885 5.1885 6.3428 6.3428 8.7198 8.7198 12.1108 12.1108 13.4762 13.4762 13.7497 13.7497 14.3126 14.3126 k = 0.2636 0.4565-0.0000 ( 2642 PWs) bands (ev): -30.3566 -30.3566 -11.7064 -11.7064 -11.3431 -11.3431 -11.3330 -11.3330 1.7834 1.7834 1.8002 1.8002 2.2673 2.2673 2.4040 2.4040 3.2245 3.2245 3.8369 3.8369 4.1308 4.1308 4.2762 4.2762 4.4210 4.4210 4.7839 4.7839 5.0997 5.0997 6.4173 6.4173 8.8037 8.8037 12.0861 12.0861 13.4905 13.4905 13.7622 13.7622 14.2978 14.2978 k = 0.2558 0.4431-0.0000 ( 2646 PWs) bands (ev): -30.3567 -30.3567 -11.7064 -11.7064 -11.3432 -11.3432 -11.3328 -11.3328 1.7927 1.7927 1.8069 1.8069 2.2660 2.2660 2.4031 2.4031 3.2291 3.2291 3.8353 3.8353 4.1239 4.1239 4.2767 4.2767 4.4120 4.4120 4.7687 4.7687 5.0140 5.0140 6.4943 6.4943 8.8910 8.8910 12.0596 12.0596 13.5067 13.5067 13.7768 13.7768 14.2854 14.2854 k = 0.2481 0.4297-0.0000 ( 2650 PWs) bands (ev): -30.3567 -30.3567 -11.7064 -11.7064 -11.3433 -11.3433 -11.3325 -11.3325 1.8027 1.8027 1.8144 1.8144 2.2641 2.2641 2.4022 2.4022 3.2332 3.2332 3.8335 3.8335 4.1166 4.1166 4.2757 4.2757 4.4009 4.4009 4.7533 4.7533 4.9333 4.9333 6.5736 6.5736 8.9807 8.9807 12.0318 12.0318 13.5249 13.5249 13.7937 13.7937 14.2755 14.2755 k = 0.2403 0.4162-0.0000 ( 2642 PWs) bands (ev): -30.3567 -30.3567 -11.7063 -11.7063 -11.3433 -11.3433 -11.3323 -11.3323 1.8129 1.8129 1.8232 1.8232 2.2616 2.2616 2.4013 2.4013 3.2364 3.2364 3.8314 3.8314 4.1087 4.1087 4.2725 4.2725 4.3875 4.3875 4.7379 4.7379 4.8596 4.8596 6.6553 6.6553 9.0720 9.0720 12.0029 12.0029 13.5449 13.5449 13.8130 13.8130 14.2684 14.2684 k = 0.2326 0.4028-0.0000 ( 2636 PWs) bands (ev): -30.3568 -30.3568 -11.7063 -11.7063 -11.3432 -11.3432 -11.3321 -11.3321 1.8225 1.8225 1.8337 1.8337 2.2585 2.2585 2.4004 2.4004 3.2385 3.2385 3.8287 3.8287 4.0999 4.0999 4.2663 4.2663 4.3723 4.3723 4.7222 4.7222 4.7948 4.7948 6.7393 6.7393 9.1641 9.1641 11.9733 11.9733 13.5665 13.5665 13.8344 13.8344 14.2640 14.2640 k = 0.2248 0.3894-0.0000 ( 2636 PWs) bands (ev): -30.3568 -30.3568 -11.7062 -11.7062 -11.3431 -11.3431 -11.3319 -11.3319 1.8315 1.8315 1.8460 1.8460 2.2547 2.2547 2.3997 2.3997 3.2391 3.2391 3.8254 3.8254 4.0898 4.0898 4.2559 4.2559 4.3567 4.3567 4.7047 4.7047 4.7419 4.7419 6.8256 6.8256 9.2562 9.2562 11.9434 11.9434 13.5895 13.5895 13.8579 13.8579 14.2627 14.2627 k = 0.2171 0.3759-0.0000 ( 2640 PWs) bands (ev): -30.3569 -30.3569 -11.7062 -11.7062 -11.3430 -11.3430 -11.3318 -11.3318 1.8401 1.8401 1.8597 1.8597 2.2502 2.2502 2.3990 2.3990 3.2377 3.2377 3.8211 3.8211 4.0778 4.0778 4.2406 4.2406 4.3427 4.3427 4.6783 4.6783 4.7084 4.7084 6.9143 6.9143 9.3476 9.3476 11.9136 11.9136 13.6138 13.6138 13.8834 13.8834 14.2645 14.2645 k = 0.2093 0.3625-0.0000 ( 2640 PWs) bands (ev): -30.3569 -30.3569 -11.7061 -11.7061 -11.3429 -11.3429 -11.3317 -11.3317 1.8486 1.8486 1.8743 1.8743 2.2449 2.2449 2.3984 2.3984 3.2341 3.2341 3.8156 3.8156 4.0633 4.0633 4.2213 4.2213 4.3316 4.3316 4.6453 4.6453 4.6914 4.6914 7.0054 7.0054 9.4377 9.4377 11.8841 11.8841 13.6391 13.6391 13.9105 13.9105 14.2697 14.2697 k = 0.2016 0.3491-0.0000 ( 2646 PWs) bands (ev): -30.3570 -30.3570 -11.7061 -11.7061 -11.3427 -11.3427 -11.3316 -11.3316 1.8570 1.8570 1.8894 1.8894 2.2389 2.2389 2.3978 2.3978 3.2277 3.2277 3.8083 3.8083 4.0463 4.0463 4.2010 4.2010 4.3235 4.3235 4.6158 4.6158 4.6792 4.6792 7.0989 7.0989 9.5256 9.5256 11.8555 11.8555 13.6648 13.6648 13.9389 13.9389 14.2783 14.2783 k = 0.1938 0.3357-0.0000 ( 2648 PWs) bands (ev): -30.3571 -30.3571 -11.7060 -11.7060 -11.3424 -11.3424 -11.3315 -11.3315 1.8655 1.8655 1.9049 1.9049 2.2321 2.2321 2.3974 2.3974 3.2182 3.2182 3.7988 3.7988 4.0275 4.0275 4.1823 4.1823 4.3175 4.3175 4.5910 4.5910 4.6693 4.6693 7.1949 7.1949 9.6109 9.6109 11.8280 11.8280 13.6906 13.6906 13.9683 13.9683 14.2906 14.2906 k = 0.1860 0.3222-0.0000 ( 2644 PWs) bands (ev): -30.3571 -30.3571 -11.7059 -11.7059 -11.3421 -11.3421 -11.3315 -11.3315 1.8739 1.8739 1.9204 1.9204 2.2248 2.2248 2.3970 2.3970 3.2054 3.2054 3.7869 3.7869 4.0087 4.0087 4.1668 4.1668 4.3130 4.3130 4.5697 4.5697 4.6609 4.6609 7.2935 7.2935 9.6929 9.6929 11.8021 11.8021 13.7154 13.7154 13.9983 13.9983 14.3065 14.3065 k = 0.1783 0.3088-0.0000 ( 2644 PWs) bands (ev): -30.3572 -30.3572 -11.7058 -11.7058 -11.3417 -11.3417 -11.3315 -11.3315 1.8822 1.8822 1.9357 1.9357 2.2169 2.2169 2.3967 2.3967 3.1890 3.1890 3.7727 3.7727 3.9919 3.9919 4.1545 4.1545 4.3096 4.3096 4.5510 4.5510 4.6539 4.6539 7.3948 7.3948 9.7709 9.7709 11.7782 11.7782 13.7380 13.7380 14.0284 14.0284 14.3259 14.3259 k = 0.1705 0.2954-0.0000 ( 2646 PWs) bands (ev): -30.3572 -30.3572 -11.7057 -11.7057 -11.3413 -11.3413 -11.3315 -11.3315 1.8903 1.8903 1.9504 1.9504 2.2089 2.2089 2.3964 2.3964 3.1692 3.1692 3.7567 3.7567 3.9784 3.9784 4.1448 4.1448 4.3070 4.3070 4.5340 4.5340 4.6480 4.6480 7.4987 7.4987 9.8446 9.8446 11.7567 11.7567 13.7561 13.7561 14.0583 14.0583 14.3485 14.3485 k = 0.1628 0.2820-0.0000 ( 2636 PWs) bands (ev): -30.3573 -30.3573 -11.7056 -11.7056 -11.3409 -11.3409 -11.3315 -11.3315 1.8981 1.8981 1.9640 1.9640 2.2011 2.2011 2.3963 2.3963 3.1463 3.1463 3.7398 3.7398 3.9687 3.9687 4.1371 4.1371 4.3050 4.3050 4.5182 4.5182 4.6432 4.6432 7.6053 7.6053 9.9132 9.9132 11.7378 11.7378 13.7665 13.7665 14.0880 14.0880 14.3741 14.3741 k = 0.1550 0.2685-0.0000 ( 2636 PWs) bands (ev): -30.3574 -30.3574 -11.7055 -11.7055 -11.3404 -11.3404 -11.3315 -11.3315 1.9055 1.9055 1.9759 1.9759 2.1940 2.1940 2.3961 2.3961 3.1208 3.1208 3.7231 3.7231 3.9624 3.9624 4.1309 4.1309 4.3037 4.3037 4.5034 4.5034 4.6392 4.6392 7.7148 7.7148 9.9765 9.9765 11.7219 11.7219 13.7646 13.7646 14.1175 14.1176 14.4020 14.4020 k = 0.1473 0.2551-0.0000 ( 2632 PWs) bands (ev): -30.3574 -30.3574 -11.7053 -11.7053 -11.3399 -11.3399 -11.3316 -11.3316 1.9123 1.9123 1.9855 1.9855 2.1885 2.1885 2.3960 2.3960 3.0934 3.0934 3.7072 3.7072 3.9591 3.9591 4.1259 4.1259 4.3029 4.3029 4.4891 4.4891 4.6358 4.6358 7.8271 7.8271 10.0341 10.0341 11.7092 11.7092 13.7441 13.7441 14.1473 14.1473 14.4323 14.4323 k = 0.1395 0.2417-0.0000 ( 2626 PWs) bands (ev): -30.3575 -30.3575 -11.7052 -11.7052 -11.3394 -11.3394 -11.3317 -11.3317 1.9181 1.9181 1.9922 1.9922 2.1854 2.1854 2.3959 2.3959 3.0650 3.0650 3.6925 3.6925 3.9580 3.9580 4.1219 4.1219 4.3026 4.3026 4.4754 4.4754 4.6329 4.6329 7.9422 7.9422 10.0858 10.0858 11.6998 11.6998 13.6987 13.6987 14.1781 14.1781 14.4650 14.4650 k = 0.1318 0.2283-0.0000 ( 2626 PWs) bands (ev): -30.3576 -30.3576 -11.7050 -11.7050 -11.3389 -11.3389 -11.3317 -11.3317 1.9225 1.9225 1.9956 1.9956 2.1852 2.1852 2.3958 2.3958 3.0361 3.0361 3.6792 3.6792 3.9587 3.9587 4.1189 4.1189 4.3029 4.3029 4.4622 4.4622 4.6303 4.6303 8.0602 8.0602 10.1314 10.1314 11.6937 11.6937 13.6243 13.6243 14.2105 14.2105 14.5009 14.5009 k = 0.1240 0.2148-0.0000 ( 2630 PWs) bands (ev): -30.3576 -30.3576 -11.7049 -11.7049 -11.3384 -11.3384 -11.3318 -11.3318 1.9249 1.9249 1.9963 1.9963 2.1885 2.1885 2.3958 2.3958 3.0076 3.0076 3.6671 3.6671 3.9607 3.9607 4.1168 4.1168 4.3036 4.3036 4.4493 4.4493 4.6281 4.6281 8.1810 8.1810 10.1711 10.1711 11.6909 11.6909 13.5211 13.5211 14.2451 14.2451 14.5410 14.5410 k = 0.1163 0.2014-0.0000 ( 2634 PWs) bands (ev): -30.3577 -30.3577 -11.7048 -11.7048 -11.3379 -11.3379 -11.3319 -11.3319 1.9243 1.9243 1.9953 1.9953 2.1948 2.1948 2.3957 2.3957 2.9800 2.9800 3.6562 3.6562 3.9637 3.9637 4.1155 4.1155 4.3047 4.3047 4.4367 4.4367 4.6260 4.6260 8.3047 8.3047 10.2051 10.2051 11.6911 11.6911 13.3933 13.3933 14.2821 14.2821 14.5861 14.5861 k = 0.1085 0.1880-0.0000 ( 2630 PWs) bands (ev): -30.3578 -30.3578 -11.7047 -11.7047 -11.3373 -11.3373 -11.3320 -11.3320 1.9199 1.9199 1.9944 1.9944 2.2037 2.2037 2.3957 2.3957 2.9537 2.9537 3.6464 3.6464 3.9674 3.9674 4.1150 4.1150 4.3062 4.3062 4.4245 4.4245 4.6240 4.6240 8.4310 8.4310 10.2338 10.2338 11.6941 11.6941 13.2467 13.2467 14.3215 14.3215 14.6361 14.6361 k = 0.1008 0.1745-0.0000 ( 2628 PWs) bands (ev): -30.3578 -30.3578 -11.7045 -11.7045 -11.3368 -11.3368 -11.3321 -11.3321 1.9113 1.9113 1.9946 1.9946 2.2143 2.2143 2.3957 2.3957 2.9289 2.9289 3.6373 3.6373 3.9716 3.9716 4.1155 4.1155 4.3079 4.3079 4.4125 4.4125 4.6221 4.6221 8.5600 8.5600 10.2577 10.2577 11.6994 11.6994 13.0866 13.0866 14.3629 14.3629 14.6903 14.6903 k = 0.0930 0.1611-0.0000 ( 2632 PWs) bands (ev): -30.3579 -30.3579 -11.7044 -11.7044 -11.3364 -11.3364 -11.3322 -11.3322 1.8992 1.8992 1.9961 1.9961 2.2261 2.2261 2.3956 2.3956 2.9060 2.9060 3.6290 3.6290 3.9760 3.9760 4.1168 4.1168 4.3099 4.3099 4.4009 4.4009 4.6203 4.6203 8.6913 8.6913 10.2776 10.2776 11.7067 11.7067 12.9173 12.9173 14.4063 14.4063 14.7474 14.7474 k = 0.0853 0.1477-0.0000 ( 2632 PWs) bands (ev): -30.3579 -30.3579 -11.7043 -11.7043 -11.3359 -11.3359 -11.3322 -11.3322 1.8848 1.8848 1.9986 1.9986 2.2384 2.2384 2.3956 2.3956 2.8850 2.8850 3.6213 3.6213 3.9805 3.9805 4.1189 4.1189 4.3121 4.3121 4.3895 4.3895 4.6185 4.6185 8.8248 8.8248 10.2942 10.2942 11.7153 11.7153 12.7420 12.7420 14.4514 14.4514 14.8057 14.8057 k = 0.0775 0.1343-0.0000 ( 2632 PWs) bands (ev): -30.3580 -30.3580 -11.7042 -11.7042 -11.3355 -11.3355 -11.3323 -11.3323 1.8691 1.8691 2.0018 2.0018 2.2507 2.2507 2.3956 2.3956 2.8659 2.8659 3.6142 3.6142 3.9850 3.9850 4.1219 4.1219 4.3143 4.3143 4.3785 4.3785 4.6167 4.6167 8.9599 8.9599 10.3084 10.3084 11.7248 11.7248 12.5631 12.5631 14.4981 14.4981 14.8624 14.8625 k = 0.0698 0.1208-0.0000 ( 2640 PWs) bands (ev): -30.3580 -30.3580 -11.7041 -11.7041 -11.3352 -11.3352 -11.3323 -11.3323 1.8530 1.8530 2.0051 2.0051 2.2628 2.2628 2.3956 2.3956 2.8487 2.8487 3.6077 3.6077 3.9892 3.9892 4.1255 4.1255 4.3166 4.3166 4.3678 4.3678 4.6150 4.6150 9.0962 9.0962 10.3214 10.3214 11.7347 11.7347 12.3824 12.3824 14.5462 14.5462 14.9121 14.9121 k = 0.0620 0.1074-0.0000 ( 2638 PWs) bands (ev): -30.3581 -30.3581 -11.7040 -11.7040 -11.3348 -11.3348 -11.3323 -11.3323 1.8372 1.8372 2.0084 2.0084 2.2742 2.2742 2.3957 2.3957 2.8335 2.8335 3.6018 3.6018 3.9931 3.9931 4.1298 4.1298 4.3189 4.3189 4.3576 4.3576 4.6133 4.6133 9.2325 9.2325 10.3344 10.3344 11.7444 11.7444 12.2013 12.2013 14.5954 14.5954 14.9353 14.9353 k = 0.0543 0.0940-0.0000 ( 2636 PWs) bands (ev): -30.3581 -30.3581 -11.7039 -11.7039 -11.3346 -11.3346 -11.3322 -11.3322 1.8223 1.8223 2.0115 2.0115 2.2848 2.2848 2.3957 2.3957 2.8201 2.8201 3.5965 3.5965 3.9967 3.9967 4.1344 4.1344 4.3210 4.3210 4.3478 4.3478 4.6118 4.6118 9.3675 9.3675 10.3491 10.3491 11.7533 11.7533 12.0214 12.0214 14.6454 14.6454 14.9388 14.9388 k = 0.0465 0.0806-0.0000 ( 2632 PWs) bands (ev): -30.3581 -30.3581 -11.7038 -11.7038 -11.3344 -11.3344 -11.3321 -11.3321 1.8086 1.8086 2.0143 2.0143 2.2944 2.2944 2.3958 2.3958 2.8086 2.8086 3.5918 3.5918 3.9998 3.9998 4.1394 4.1394 4.3230 4.3230 4.3388 4.3388 4.6104 4.6104 9.4989 9.4989 10.3678 10.3678 11.7576 11.7576 11.8471 11.8471 14.6959 14.6959 14.9392 14.9392 k = 0.0388 0.0671-0.0000 ( 2634 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3344 -11.3344 -11.3319 -11.3319 1.7964 1.7964 2.0168 2.0168 2.3028 2.3028 2.3959 2.3959 2.7989 2.7989 3.5877 3.5877 4.0025 4.0025 4.1444 4.1444 4.3245 4.3245 4.3307 4.3307 4.6091 4.6091 9.6231 9.6231 10.3938 10.3938 11.6592 11.6592 11.7776 11.7776 14.7460 14.7460 14.9390 14.9390 k = 0.0310 0.0537-0.0000 ( 2638 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3343 -11.3343 -11.3318 -11.3318 1.7862 1.7862 2.0189 2.0189 2.3098 2.3098 2.3960 2.3960 2.7909 2.7909 3.5844 3.5844 4.0048 4.0048 4.1491 4.1491 4.3225 4.3225 4.3269 4.3269 4.6080 4.6080 9.7349 9.7349 10.4316 10.4316 11.4907 11.4907 11.7814 11.7814 14.7952 14.7952 14.9387 14.9387 k = 0.0233 0.0403-0.0000 ( 2642 PWs) bands (ev): -30.3582 -30.3582 -11.7037 -11.7037 -11.3343 -11.3343 -11.3317 -11.3317 1.7780 1.7780 2.0206 2.0206 2.3154 2.3154 2.3962 2.3962 2.7848 2.7848 3.5817 3.5817 4.0065 4.0065 4.1533 4.1533 4.3167 4.3167 4.3278 4.3278 4.6071 4.6071 9.8277 9.8277 10.4859 10.4859 11.3266 11.3266 11.7863 11.7863 14.8420 14.8420 14.9387 14.9387 k = 0.0155 0.0269-0.0000 ( 2640 PWs) bands (ev): -30.3582 -30.3582 -11.7036 -11.7036 -11.3343 -11.3343 -11.3316 -11.3316 1.7720 1.7720 2.0218 2.0218 2.3195 2.3195 2.3963 2.3963 2.7804 2.7804 3.5798 3.5798 4.0078 4.0078 4.1565 4.1565 4.3121 4.3121 4.3287 4.3287 4.6065 4.6065 9.8955 9.8955 10.5586 10.5586 11.1735 11.1735 11.7900 11.7900 14.8841 14.8841 14.9395 14.9395 k = 0.0078 0.0134-0.0000 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7037 -11.7037 -11.3343 -11.3343 -11.3316 -11.3316 1.7684 1.7684 2.0225 2.0225 2.3219 2.3219 2.3963 2.3963 2.7777 2.7777 3.5787 3.5787 4.0085 4.0085 4.1587 4.1587 4.3092 4.3092 4.3292 4.3292 4.6060 4.6060 9.9357 9.9357 10.6399 10.6399 11.0442 11.0442 11.7923 11.7923 14.9149 14.9149 14.9435 14.9435 k = 0.0000 0.0000 0.0000 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7036 -11.7036 -11.3343 -11.3343 -11.3316 -11.3316 1.7672 1.7672 2.0227 2.0227 2.3227 2.3227 2.3963 2.3963 2.7768 2.7768 3.5783 3.5783 4.0088 4.0088 4.1594 4.1594 4.3082 4.3082 4.3294 4.3294 4.6059 4.6059 9.9489 9.9489 10.6855 10.6855 10.9828 10.9828 11.7931 11.7931 14.9243 14.9243 14.9497 14.9497 k = 0.0000 0.0000 0.0000 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7036 -11.7036 -11.3343 -11.3343 -11.3316 -11.3316 1.7672 1.7672 2.0227 2.0227 2.3227 2.3227 2.3963 2.3963 2.7768 2.7768 3.5783 3.5783 4.0088 4.0088 4.1594 4.1594 4.3082 4.3082 4.3294 4.3294 4.6059 4.6059 9.9489 9.9489 10.6855 10.6855 10.9828 10.9828 11.7931 11.7931 14.9243 14.9243 14.9497 14.9497 k = 0.0000 0.0000 0.0156 ( 2655 PWs) bands (ev): -30.3583 -30.3583 -11.7037 -11.7037 -11.3344 -11.3344 -11.3316 -11.3316 1.7674 1.7674 2.0227 2.0227 2.3227 2.3227 2.3963 2.3963 2.7781 2.7781 3.5785 3.5785 4.0089 4.0089 4.1590 4.1590 4.3085 4.3085 4.3298 4.3298 4.6057 4.6057 9.9499 9.9499 10.6867 10.6867 10.9833 10.9833 11.7941 11.7941 14.8937 14.8937 14.9365 14.9365 k = 0.0000 0.0000 0.0311 ( 2643 PWs) bands (ev): -30.3582 -30.3582 -11.7039 -11.7039 -11.3349 -11.3349 -11.3314 -11.3314 1.7679 1.7679 2.0228 2.0228 2.3225 2.3225 2.3962 2.3962 2.7817 2.7817 3.5792 3.5792 4.0095 4.0095 4.1578 4.1578 4.3092 4.3092 4.3310 4.3310 4.6050 4.6050 9.9531 9.9531 10.6903 10.6903 10.9849 10.9849 11.7968 11.7968 14.8364 14.8364 14.9008 14.9008 k = 0.0000 0.0000 0.0467 ( 2643 PWs) bands (ev): -30.3581 -30.3581 -11.7042 -11.7042 -11.3356 -11.3356 -11.3313 -11.3313 1.7688 1.7688 2.0228 2.0228 2.3223 2.3223 2.3959 2.3959 2.7877 2.7877 3.5802 3.5802 4.0103 4.0103 4.1558 4.1558 4.3104 4.3104 4.3329 4.3329 4.6038 4.6038 9.9585 9.9585 10.6962 10.6962 10.9875 10.9875 11.8013 11.8013 14.7728 14.7728 14.8500 14.8500 k = 0.0000 0.0000 0.0623 ( 2631 PWs) bands (ev): -30.3579 -30.3579 -11.7045 -11.7045 -11.3366 -11.3366 -11.3311 -11.3311 1.7701 1.7701 2.0228 2.0228 2.3219 2.3219 2.3956 2.3956 2.7961 2.7961 3.5818 3.5818 4.0116 4.0116 4.1531 4.1531 4.3122 4.3122 4.3357 4.3357 4.6022 4.6022 9.9659 9.9659 10.7045 10.7045 10.9911 10.9911 11.8073 11.8073 14.7071 14.7071 14.7906 14.7906 k = 0.0000 0.0000 0.0779 ( 2631 PWs) bands (ev): -30.3578 -30.3578 -11.7051 -11.7051 -11.3380 -11.3380 -11.3308 -11.3308 1.7717 1.7717 2.0228 2.0228 2.3215 2.3215 2.3952 2.3952 2.8067 2.8067 3.5838 3.5838 4.0131 4.0131 4.1496 4.1496 4.3146 4.3146 4.3392 4.3392 4.6001 4.6001 9.9753 9.9753 10.7150 10.7150 10.9955 10.9955 11.8146 11.8146 14.6405 14.6405 14.7265 14.7265 k = 0.0000 0.0000 0.0934 ( 2649 PWs) bands (ev): -30.3576 -30.3576 -11.7059 -11.7059 -11.3397 -11.3397 -11.3305 -11.3305 1.7735 1.7735 2.0228 2.0228 2.3209 2.3209 2.3946 2.3946 2.8196 2.8196 3.5864 3.5864 4.0150 4.0150 4.1453 4.1453 4.3176 4.3176 4.3435 4.3435 4.5975 4.5975 9.9868 9.9868 10.7278 10.7278 11.0008 11.0008 11.8227 11.8227 14.5737 14.5737 14.6598 14.6598 k = 0.0000 0.0000 0.1090 ( 2649 PWs) bands (ev): -30.3573 -30.3573 -11.7067 -11.7067 -11.3416 -11.3416 -11.3302 -11.3302 1.7756 1.7756 2.0228 2.0228 2.3203 2.3203 2.3939 2.3939 2.8346 2.8346 3.5896 3.5896 4.0173 4.0173 4.1404 4.1404 4.3212 4.3212 4.3486 4.3486 4.5946 4.5946 10.0002 10.0002 10.7427 10.7427 11.0067 11.0067 11.8315 11.8315 14.5070 14.5070 14.5921 14.5921 k = 0.0000 0.0000 0.1246 ( 2643 PWs) bands (ev): -30.3570 -30.3570 -11.7076 -11.7076 -11.3437 -11.3437 -11.3298 -11.3298 1.7780 1.7780 2.0228 2.0228 2.3195 2.3195 2.3930 2.3930 2.8516 2.8516 3.5934 3.5934 4.0199 4.0199 4.1348 4.1348 4.3257 4.3257 4.3545 4.3545 4.5912 4.5912 10.0155 10.0155 10.7598 10.7598 11.0130 11.0130 11.8403 11.8403 14.4409 14.4409 14.5242 14.5242 k = 0.0000 0.0000 0.1402 ( 2643 PWs) bands (ev): -30.3567 -30.3567 -11.7087 -11.7087 -11.3460 -11.3460 -11.3293 -11.3293 1.7807 1.7807 2.0228 2.0228 2.3187 2.3187 2.3919 2.3919 2.8705 2.8705 3.5979 3.5979 4.0228 4.0228 4.1286 4.1286 4.3310 4.3310 4.3611 4.3611 4.5874 4.5874 10.0326 10.0326 10.7789 10.7789 11.0194 11.0194 11.8486 11.8486 14.3755 14.3755 14.4565 14.4565 k = 0.0000 0.0000 0.1557 ( 2643 PWs) bands (ev): -30.3564 -30.3564 -11.7099 -11.7099 -11.3486 -11.3486 -11.3289 -11.3289 1.7835 1.7835 2.0228 2.0228 2.3178 2.3178 2.3907 2.3907 2.8910 2.8910 3.6033 3.6033 4.0260 4.0260 4.1218 4.1218 4.3371 4.3371 4.3686 4.3686 4.5833 4.5833 10.0514 10.0514 10.7998 10.7998 11.0256 11.0256 11.8558 11.8558 14.3110 14.3110 14.3894 14.3894 k = 0.0000 0.0000 0.1713 ( 2631 PWs) bands (ev): -30.3560 -30.3560 -11.7112 -11.7112 -11.3513 -11.3513 -11.3283 -11.3283 1.7865 1.7865 2.0228 2.0228 2.3167 2.3167 2.3893 2.3893 2.9129 2.9129 3.6095 3.6095 4.0296 4.0296 4.1144 4.1144 4.3444 4.3444 4.3769 4.3769 4.5788 4.5788 10.0718 10.0718 10.8227 10.8227 11.0309 11.0309 11.8614 11.8614 14.2477 14.2477 14.3233 14.3233 k = 0.0000 0.0000 0.1869 ( 2631 PWs) bands (ev): -30.3556 -30.3556 -11.7127 -11.7127 -11.3542 -11.3542 -11.3277 -11.3277 1.7896 1.7896 2.0229 2.0229 2.3156 2.3156 2.3877 2.3877 2.9360 2.9360 3.6167 3.6167 4.0335 4.0335 4.1067 4.1067 4.3527 4.3527 4.3860 4.3860 4.5739 4.5739 10.0938 10.0938 10.8472 10.8472 11.0346 11.0346 11.8649 11.8649 14.1856 14.1856 14.2583 14.2583 k = 0.0000 0.0000 0.2025 ( 2625 PWs) bands (ev): -30.3551 -30.3551 -11.7143 -11.7143 -11.3572 -11.3572 -11.3271 -11.3271 1.7929 1.7929 2.0229 2.0229 2.3144 2.3144 2.3858 2.3858 2.9601 2.9601 3.6250 3.6250 4.0376 4.0376 4.0984 4.0984 4.3623 4.3623 4.3961 4.3961 4.5688 4.5688 10.1171 10.1171 10.8733 10.8733 11.0358 11.0358 11.8661 11.8661 14.1249 14.1249 14.1946 14.1946 k = 0.0000 0.0000 0.2180 ( 2625 PWs) bands (ev): -30.3547 -30.3547 -11.7160 -11.7160 -11.3604 -11.3604 -11.3265 -11.3265 1.7962 1.7962 2.0229 2.0229 2.3131 2.3131 2.3837 2.3837 2.9848 2.9848 3.6344 3.6344 4.0420 4.0420 4.0898 4.0898 4.3732 4.3732 4.4072 4.4072 4.5633 4.5633 10.1418 10.1418 10.9009 10.9009 11.0333 11.0333 11.8647 11.8647 14.0658 14.0658 14.1323 14.1323 k = 0.0000 0.0000 0.2336 ( 2631 PWs) bands (ev): -30.3542 -30.3542 -11.7179 -11.7179 -11.3637 -11.3637 -11.3258 -11.3258 1.7996 1.7996 2.0229 2.0229 2.3118 2.3118 2.3814 2.3814 3.0098 3.0098 3.6451 3.6451 4.0466 4.0466 4.0809 4.0809 4.3855 4.3855 4.4195 4.4195 4.5576 4.5576 10.1676 10.1676 10.9298 10.9298 11.0252 11.0252 11.8613 11.8613 14.0083 14.0083 14.0714 14.0714 k = 0.0000 0.0000 0.2492 ( 2613 PWs) bands (ev): -30.3537 -30.3537 -11.7198 -11.7198 -11.3669 -11.3669 -11.3251 -11.3251 1.8030 1.8030 2.0229 2.0229 2.3103 2.3103 2.3789 2.3789 3.0347 3.0347 3.6570 3.6570 4.0515 4.0515 4.0718 4.0718 4.3993 4.3993 4.4331 4.4331 4.5517 4.5517 10.1945 10.1945 10.9599 10.9599 11.0099 11.0099 11.8570 11.8570 13.9525 13.9525 14.0122 14.0122 k = 0.0000 0.0000 0.2648 ( 2613 PWs) bands (ev): -30.3532 -30.3532 -11.7220 -11.7220 -11.3703 -11.3703 -11.3243 -11.3243 1.8064 1.8064 2.0229 2.0229 2.3088 2.3088 2.3761 2.3761 3.0591 3.0591 3.6703 3.6703 4.0566 4.0566 4.0624 4.0624 4.4144 4.4144 4.4484 4.4484 4.5456 4.5456 10.2222 10.2222 10.9852 10.9852 10.9910 10.9910 11.8530 11.8530 13.8981 13.8981 13.9547 13.9547 k = 0.0000 0.0000 0.2803 ( 2613 PWs) bands (ev): -30.3526 -30.3526 -11.7242 -11.7242 -11.3736 -11.3736 -11.3236 -11.3236 1.8098 1.8098 2.0230 2.0230 2.3073 2.3073 2.3731 2.3731 3.0828 3.0828 3.6849 3.6849 4.0528 4.0528 4.0618 4.0618 4.4306 4.4306 4.4661 4.4661 4.5393 4.5393 10.2507 10.2507 10.9489 10.9489 11.0230 11.0230 11.8512 11.8512 13.8453 13.8453 13.8989 13.8989 k = 0.0000 0.0000 0.2959 ( 2613 PWs) bands (ev): -30.3521 -30.3521 -11.7266 -11.7266 -11.3770 -11.3770 -11.3228 -11.3228 1.8132 1.8132 2.0230 2.0230 2.3056 2.3056 2.3698 2.3698 3.1054 3.1054 3.7006 3.7006 4.0432 4.0432 4.0671 4.0671 4.4474 4.4474 4.4869 4.4869 4.5329 4.5329 10.2799 10.2799 10.8994 10.8994 11.0558 11.0558 11.8536 11.8536 13.7939 13.7939 13.8448 13.8448 k = 0.0000 0.0000 0.3115 ( 2613 PWs) bands (ev): -30.3515 -30.3515 -11.7291 -11.7291 -11.3803 -11.3803 -11.3221 -11.3221 1.8166 1.8166 2.0230 2.0230 2.3040 2.3040 2.3664 2.3664 3.1268 3.1268 3.7173 3.7173 4.0335 4.0335 4.0725 4.0725 4.4643 4.4643 4.5116 4.5116 4.5263 4.5263 10.3095 10.3095 10.8357 10.8357 11.0890 11.0890 11.8616 11.8616 13.7440 13.7440 13.7927 13.7927 k = 0.0000 0.0000 0.3270 ( 2613 PWs) bands (ev): -30.3510 -30.3510 -11.7317 -11.7317 -11.3836 -11.3836 -11.3213 -11.3213 1.8199 1.8199 2.0230 2.0230 2.3022 2.3022 2.3628 2.3628 3.1465 3.1465 3.7347 3.7347 4.0239 4.0239 4.0780 4.0780 4.4811 4.4811 4.5198 4.5198 4.5408 4.5408 10.3395 10.3395 10.7579 10.7579 11.1226 11.1226 11.8763 11.8763 13.6955 13.6955 13.7425 13.7425 k = 0.0000 0.0000 0.3426 ( 2619 PWs) bands (ev): -30.3504 -30.3504 -11.7344 -11.7344 -11.3869 -11.3869 -11.3206 -11.3206 1.8230 1.8230 2.0230 2.0230 2.3005 2.3005 2.3590 2.3590 3.1647 3.1647 3.7526 3.7526 4.0143 4.0143 4.0835 4.0835 4.4978 4.4978 4.5131 4.5131 4.5747 4.5747 10.3696 10.3696 10.6666 10.6666 11.1565 11.1565 11.8979 11.8979 13.6485 13.6485 13.6943 13.6943 k = 0.0000 0.0000 0.3582 ( 2631 PWs) bands (ev): -30.3499 -30.3499 -11.7372 -11.7372 -11.3901 -11.3901 -11.3198 -11.3198 1.8262 1.8262 2.0231 2.0231 2.2987 2.2987 2.3551 2.3551 3.1811 3.1811 3.7707 3.7707 4.0048 4.0048 4.0889 4.0889 4.5065 4.5065 4.5144 4.5144 4.6134 4.6134 10.3996 10.3996 10.5633 10.5633 11.1903 11.1903 11.9263 11.9263 13.6032 13.6032 13.6481 13.6481 k = 0.0000 0.0000 0.3738 ( 2631 PWs) bands (ev): -30.3493 -30.3493 -11.7400 -11.7400 -11.3931 -11.3931 -11.3190 -11.3190 1.8292 1.8292 2.0231 2.0231 2.2969 2.2969 2.3510 2.3510 3.1958 3.1958 3.7885 3.7885 3.9955 3.9955 4.0943 4.0943 4.4999 4.4999 4.5311 4.5311 4.6572 4.6572 10.4275 10.4275 10.4517 10.4517 11.2241 11.2241 11.9611 11.9611 13.5597 13.5597 13.6040 13.6040 k = 0.0000 0.0000 0.3893 ( 2613 PWs) bands (ev): -30.3488 -30.3488 -11.7428 -11.7428 -11.3960 -11.3960 -11.3182 -11.3182 1.8321 1.8321 2.0231 2.0231 2.2951 2.2951 2.3469 2.3469 3.2089 3.2089 3.8058 3.8058 3.9863 3.9863 4.0995 4.0995 4.4934 4.4934 4.5477 4.5477 4.7059 4.7059 10.3264 10.3264 10.4604 10.4604 11.2575 11.2575 12.0018 12.0018 13.5182 13.5182 13.5621 13.5622 k = 0.0000 0.0000 0.4049 ( 2600 PWs) bands (ev): -30.3482 -30.3482 -11.7456 -11.7456 -11.3987 -11.3987 -11.3174 -11.3174 1.8349 1.8349 2.0232 2.0232 2.2933 2.2933 2.3428 2.3428 3.2204 3.2204 3.8223 3.8223 3.9774 3.9774 4.1046 4.1046 4.4870 4.4870 4.5643 4.5643 4.7597 4.7597 10.1974 10.1974 10.4896 10.4896 11.2904 11.2904 12.0478 12.0478 13.4786 13.4786 13.5224 13.5224 k = 0.0000 0.0000 0.4205 ( 2600 PWs) bands (ev): -30.3477 -30.3477 -11.7485 -11.7485 -11.4014 -11.4014 -11.3167 -11.3167 1.8376 1.8376 2.0232 2.0232 2.2915 2.2915 2.3386 2.3386 3.2306 3.2306 3.8377 3.8377 3.9688 3.9688 4.1094 4.1094 4.4807 4.4807 4.5807 4.5807 4.8183 4.8183 10.0631 10.0631 10.5184 10.5184 11.3226 11.3226 12.0985 12.0985 13.4410 13.4410 13.4848 13.4848 k = 0.0000 0.0000 0.4361 ( 2600 PWs) bands (ev): -30.3472 -30.3472 -11.7513 -11.7513 -11.4039 -11.4039 -11.3160 -11.3160 1.8401 1.8401 2.0232 2.0232 2.2898 2.2898 2.3344 2.3344 3.2394 3.2394 3.8521 3.8521 3.9605 3.9605 4.1141 4.1141 4.4746 4.4746 4.5970 4.5970 4.8815 4.8815 9.9250 9.9250 10.5465 10.5465 11.3539 11.3539 12.1535 12.1535 13.4054 13.4054 13.4495 13.4495 k = 0.0000 0.0000 0.4516 ( 2606 PWs) bands (ev): -30.3467 -30.3467 -11.7542 -11.7542 -11.4064 -11.4064 -11.3153 -11.3153 1.8425 1.8425 2.0233 2.0233 2.2880 2.2880 2.3303 2.3303 3.2470 3.2470 3.8653 3.8653 3.9526 3.9526 4.1185 4.1185 4.4687 4.4687 4.6129 4.6129 4.9489 4.9489 9.7845 9.7845 10.5738 10.5738 11.3843 11.3843 12.2122 12.2122 13.3719 13.3719 13.4163 13.4163 k = 0.0000 0.0000 0.4672 ( 2606 PWs) bands (ev): -30.3462 -30.3462 -11.7570 -11.7570 -11.4086 -11.4086 -11.3146 -11.3146 1.8448 1.8448 2.0233 2.0233 2.2863 2.2863 2.3262 2.3262 3.2536 3.2536 3.8772 3.8772 3.9450 3.9450 4.1226 4.1226 4.4630 4.4630 4.6285 4.6285 5.0202 5.0202 9.6429 9.6429 10.6001 10.6001 11.4134 11.4134 12.2741 12.2741 13.3406 13.3406 13.3854 13.3854 k = 0.0000 0.0000 0.4828 ( 2594 PWs) bands (ev): -30.3457 -30.3457 -11.7596 -11.7596 -11.4106 -11.4106 -11.3139 -11.3139 1.8469 1.8469 2.0233 2.0233 2.2847 2.2847 2.3223 2.3223 3.2593 3.2593 3.8880 3.8880 3.9378 3.9378 4.1265 4.1265 4.4576 4.4576 4.6436 4.6436 5.0947 5.0947 9.5014 9.5014 10.6253 10.6253 11.4412 11.4412 12.3387 12.3387 13.3115 13.3115 13.3568 13.3568 k = 0.0000 0.0000 0.4984 ( 2588 PWs) bands (ev): -30.3453 -30.3453 -11.7622 -11.7622 -11.4125 -11.4125 -11.3132 -11.3132 1.8489 1.8489 2.0234 2.0234 2.2832 2.2832 2.3185 2.3185 3.2642 3.2642 3.8976 3.8976 3.9311 3.9311 4.1301 4.1301 4.4525 4.4525 4.6581 4.6581 5.1718 5.1718 9.3610 9.3610 10.6492 10.6492 11.4676 11.4676 12.4056 12.4056 13.2846 13.2846 13.3304 13.3304 k = 0.0000 0.0000 0.5139 ( 2588 PWs) bands (ev): -30.3449 -30.3449 -11.7647 -11.7647 -11.4143 -11.4143 -11.3127 -11.3127 1.8507 1.8507 2.0234 2.0234 2.2817 2.2817 2.3149 2.3149 3.2684 3.2684 3.9062 3.9062 3.9248 3.9248 4.1334 4.1334 4.4476 4.4476 4.6719 4.6719 5.2509 5.2509 9.2229 9.2229 10.6717 10.6717 11.4923 11.4923 12.4740 12.4740 13.2598 13.2598 13.3063 13.3063 k = 0.0000 0.0000 0.5295 ( 2600 PWs) bands (ev): -30.3445 -30.3445 -11.7671 -11.7671 -11.4159 -11.4159 -11.3121 -11.3121 1.8524 1.8524 2.0234 2.0234 2.2803 2.2803 2.3115 2.3115 3.2719 3.2719 3.9137 3.9137 3.9190 3.9190 4.1364 4.1364 4.4431 4.4431 4.6848 4.6848 5.3310 5.3310 9.0882 9.0882 10.6927 10.6927 11.5152 11.5152 12.5434 12.5434 13.2372 13.2372 13.2843 13.2843 k = 0.0000 0.0000 0.5451 ( 2600 PWs) bands (ev): -30.3442 -30.3442 -11.7693 -11.7693 -11.4174 -11.4174 -11.3116 -11.3116 1.8539 1.8539 2.0234 2.0234 2.2790 2.2790 2.3083 2.3083 3.2749 3.2749 3.9138 3.9138 3.9203 3.9203 4.1391 4.1391 4.4390 4.4390 4.6969 4.6969 5.4111 5.4111 8.9581 8.9581 10.7121 10.7121 11.5363 11.5363 12.6128 12.6128 13.2168 13.2168 13.2647 13.2647 k = 0.0000 0.0000 0.5607 ( 2600 PWs) bands (ev): -30.3438 -30.3438 -11.7714 -11.7714 -11.4187 -11.4187 -11.3112 -11.3112 1.8552 1.8552 2.0235 2.0235 2.2778 2.2778 2.3054 2.3054 3.2775 3.2775 3.9090 3.9090 3.9260 3.9260 4.1415 4.1415 4.4352 4.4352 4.7080 4.7080 5.4902 5.4902 8.8340 8.8340 10.7297 10.7297 11.5554 11.5554 12.6813 12.6813 13.1986 13.1986 13.2472 13.2472 k = 0.0000 0.0000 0.5762 ( 2600 PWs) bands (ev): -30.3436 -30.3436 -11.7732 -11.7732 -11.4198 -11.4198 -11.3108 -11.3108 1.8565 1.8565 2.0235 2.0235 2.2767 2.2767 2.3027 2.3027 3.2796 3.2796 3.9047 3.9047 3.9309 3.9309 4.1436 4.1436 4.4319 4.4319 4.7179 4.7179 5.5668 5.5668 8.7174 8.7174 10.7455 10.7455 11.5724 11.5724 12.7478 12.7478 13.1826 13.1826 13.2318 13.2318 k = 0.0000 0.0000 0.5918 ( 2612 PWs) bands (ev): -30.3433 -30.3433 -11.7749 -11.7749 -11.4208 -11.4208 -11.3105 -11.3105 1.8575 1.8575 2.0235 2.0235 2.2758 2.2758 2.3004 2.3004 3.2813 3.2813 3.9010 3.9010 3.9350 3.9350 4.1454 4.1454 4.4289 4.4289 4.7268 4.7268 5.6395 5.6395 8.6099 8.6099 10.7594 10.7594 11.5873 11.5873 12.8109 12.8109 13.1687 13.1687 13.2186 13.2186 k = 0.0000 0.0000 0.6074 ( 2612 PWs) bands (ev): -30.3431 -30.3431 -11.7763 -11.7763 -11.4216 -11.4216 -11.3102 -11.3102 1.8584 1.8584 2.0235 2.0235 2.2749 2.2749 2.2984 2.2984 3.2827 3.2827 3.8979 3.8979 3.9384 3.9384 4.1469 4.1469 4.4264 4.4264 4.7343 4.7343 5.7063 5.7063 8.5134 8.5134 10.7713 10.7713 11.6001 11.6001 12.8690 12.8690 13.1570 13.1570 13.2075 13.2075 k = 0.0000 0.0000 0.6229 ( 2624 PWs) bands (ev): -30.3429 -30.3429 -11.7775 -11.7775 -11.4223 -11.4223 -11.3100 -11.3100 1.8591 1.8591 2.0235 2.0235 2.2742 2.2742 2.2967 2.2967 3.2839 3.2839 3.8953 3.8953 3.9412 3.9412 4.1482 4.1482 4.4243 4.4243 4.7406 4.7406 5.7653 5.7653 8.4301 8.4301 10.7810 10.7810 11.6105 11.6105 12.9203 12.9203 13.1473 13.1473 13.1983 13.1983 k = 0.0000 0.0000 0.6385 ( 2618 PWs) bands (ev): -30.3428 -30.3428 -11.7783 -11.7783 -11.4228 -11.4228 -11.3098 -11.3098 1.8597 1.8597 2.0236 2.0236 2.2737 2.2737 2.2954 2.2954 3.2847 3.2847 3.8933 3.8933 3.9433 3.9433 4.1492 4.1492 4.4227 4.4227 4.7456 4.7456 5.8143 5.8143 8.3621 8.3621 10.7887 10.7887 11.6187 11.6187 12.9630 12.9630 13.1398 13.1398 13.1914 13.1914 k = 0.0000 0.0000 0.6541 ( 2618 PWs) bands (ev): -30.3427 -30.3427 -11.7790 -11.7790 -11.4232 -11.4232 -11.3096 -11.3096 1.8601 1.8601 2.0236 2.0236 2.2733 2.2733 2.2945 2.2945 3.2853 3.2853 3.8918 3.8918 3.9448 3.9448 4.1499 4.1499 4.4215 4.4215 4.7492 4.7492 5.8512 5.8512 8.3116 8.3116 10.7942 10.7942 11.6246 11.6246 12.9952 12.9952 13.1344 13.1344 13.1864 13.1864 k = 0.0000 0.0000 0.6697 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7794 -11.7794 -11.4234 -11.4234 -11.3096 -11.3096 1.8603 1.8603 2.0236 2.0236 2.2731 2.2731 2.2939 2.2939 3.2856 3.2856 3.8909 3.8909 3.9457 3.9457 4.1503 4.1503 4.4208 4.4208 4.7513 4.7513 5.8743 5.8743 8.2805 8.2805 10.7976 10.7976 11.6281 11.6281 13.0153 13.0153 13.1311 13.1311 13.1834 13.1834 k = 0.0000 0.0000 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3095 -11.3095 1.8604 1.8604 2.0236 2.0236 2.2730 2.2730 2.2937 2.2937 3.2858 3.2858 3.8906 3.8906 3.9460 3.9460 4.1504 4.1504 4.4206 4.4206 4.7520 4.7520 5.8821 5.8821 8.2699 8.2699 10.7987 10.7987 11.6293 11.6293 13.0222 13.0222 13.1300 13.1300 13.1824 13.1824 k = 0.0000 0.0000 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3095 -11.3095 1.8604 1.8604 2.0236 2.0236 2.2730 2.2730 2.2937 2.2937 3.2858 3.2858 3.8906 3.8906 3.9460 3.9460 4.1504 4.1504 4.4206 4.4206 4.7520 4.7520 5.8821 5.8821 8.2699 8.2699 10.7987 10.7987 11.6293 11.6293 13.0222 13.0222 13.1300 13.1300 13.1824 13.1824 k = 0.0132 0.0076 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3095 -11.3095 1.8612 1.8612 2.0234 2.0234 2.2723 2.2723 2.2937 2.2937 3.2865 3.2865 3.8848 3.8848 3.9519 3.9519 4.1499 4.1499 4.4206 4.4206 4.7520 4.7520 5.8826 5.8826 8.2711 8.2711 10.7945 10.7945 11.6204 11.6204 13.0315 13.0315 13.1338 13.1338 13.1872 13.1872 k = 0.0263 0.0152 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3096 -11.3096 1.8636 1.8636 2.0227 2.0227 2.2703 2.2703 2.2938 2.2938 3.2889 3.2889 3.8716 3.8716 3.9654 3.9654 4.1486 4.1486 4.4208 4.4208 4.7520 4.7520 5.8840 5.8840 8.2747 8.2747 10.7815 10.7815 11.5956 11.5956 13.0525 13.0525 13.1430 13.1430 13.2089 13.2089 k = 0.0395 0.0228 0.6852 ( 2614 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3097 -11.3097 1.8675 1.8675 2.0217 2.0217 2.2669 2.2669 2.2939 2.2939 3.2928 3.2928 3.8558 3.8558 3.9817 3.9817 4.1463 4.1463 4.4211 4.4211 4.7519 4.7519 5.8865 5.8865 8.2807 8.2807 10.7591 10.7591 11.5600 11.5600 13.0714 13.0714 13.1505 13.1505 13.2639 13.2639 k = 0.0526 0.0304 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7796 -11.7796 -11.4235 -11.4235 -11.3098 -11.3098 1.8729 1.8729 2.0202 2.0202 2.2622 2.2622 2.2940 2.2940 3.2981 3.2981 3.8391 3.8391 3.9990 3.9990 4.1434 4.1434 4.4214 4.4214 4.7518 4.7518 5.8899 5.8899 8.2890 8.2890 10.7260 10.7260 11.5198 11.5198 13.0837 13.0837 13.1542 13.1542 13.3535 13.3535 k = 0.0658 0.0380 0.6852 ( 2614 PWs) bands (ev): -30.3425 -30.3425 -11.7796 -11.7796 -11.4235 -11.4235 -11.3099 -11.3099 1.8796 1.8796 2.0184 2.0184 2.2562 2.2562 2.2942 2.2942 3.3048 3.3048 3.8222 3.8222 4.0166 4.0166 4.1399 4.1399 4.4218 4.4218 4.7517 4.7517 5.8944 5.8944 8.2997 8.2997 10.6815 10.6815 11.4809 11.4809 13.0921 13.0921 13.1558 13.1558 13.4676 13.4676 k = 0.0789 0.0456 0.6852 ( 2618 PWs) bands (ev): -30.3425 -30.3425 -11.7796 -11.7796 -11.4236 -11.4236 -11.3101 -11.3101 1.8876 1.8876 2.0162 2.0162 2.2491 2.2491 2.2945 2.2945 3.3128 3.3128 3.8056 3.8056 4.0340 4.0340 4.1362 4.1362 4.4223 4.4223 4.7516 4.7516 5.9000 5.9000 8.3128 8.3128 10.6252 10.6252 11.4472 11.4472 13.0986 13.0986 13.1565 13.1565 13.5985 13.5985 k = 0.0921 0.0532 0.6852 ( 2614 PWs) bands (ev): -30.3425 -30.3425 -11.7796 -11.7796 -11.4236 -11.4236 -11.3103 -11.3103 1.8966 1.8966 2.0138 2.0138 2.2409 2.2409 2.2949 2.2949 3.3220 3.3220 3.7894 3.7894 4.0508 4.0508 4.1326 4.1326 4.4227 4.4227 4.7515 4.7515 5.9066 5.9066 8.3282 8.3282 10.5576 10.5576 11.4213 11.4213 13.1040 13.1040 13.1568 13.1568 13.7411 13.7411 k = 0.1053 0.0608 0.6852 ( 2620 PWs) bands (ev): -30.3424 -30.3424 -11.7797 -11.7797 -11.4236 -11.4236 -11.3105 -11.3105 1.9064 1.9064 2.0111 2.0111 2.2317 2.2317 2.2952 2.2952 3.3321 3.3321 3.7738 3.7738 4.0662 4.0662 4.1300 4.1300 4.4232 4.4232 4.7513 4.7513 5.9145 5.9145 8.3458 8.3458 10.4801 10.4801 11.4037 11.4037 13.1085 13.1085 13.1567 13.1567 13.8915 13.8915 k = 0.1184 0.0684 0.6852 ( 2624 PWs) bands (ev): -30.3424 -30.3424 -11.7797 -11.7797 -11.4237 -11.4237 -11.3108 -11.3108 1.9167 1.9167 2.0083 2.0083 2.2218 2.2218 2.2956 2.2956 3.3430 3.3430 3.7588 3.7588 4.0788 4.0788 4.1298 4.1298 4.4237 4.4237 4.7512 4.7512 5.9235 5.9235 8.3657 8.3657 10.3946 10.3946 11.3943 11.3943 13.1117 13.1117 13.1564 13.1564 14.0456 14.0456 k = 0.1316 0.0760 0.6852 ( 2622 PWs) bands (ev): -30.3424 -30.3424 -11.7798 -11.7798 -11.4237 -11.4237 -11.3110 -11.3110 1.9271 1.9271 2.0056 2.0056 2.2113 2.2113 2.2961 2.2961 3.3545 3.3545 3.7447 3.7447 4.0865 4.0865 4.1344 4.1344 4.4242 4.4242 4.7510 4.7510 5.9339 5.9339 8.3877 8.3877 10.3029 10.3029 11.3920 11.3920 13.1133 13.1133 13.1559 13.1559 14.1982 14.1982 k = 0.1447 0.0836 0.6852 ( 2622 PWs) bands (ev): -30.3423 -30.3423 -11.7798 -11.7798 -11.4238 -11.4238 -11.3113 -11.3113 1.9372 1.9372 2.0030 2.0030 2.2005 2.2005 2.2965 2.2965 3.3663 3.3663 3.7315 3.7315 4.0889 4.0889 4.1444 4.1444 4.4248 4.4248 4.7507 4.7507 5.9457 5.9457 8.4119 8.4119 10.2068 10.2068 11.3961 11.3961 13.1125 13.1125 13.1550 13.1550 14.3395 14.3395 k = 0.1579 0.0912 0.6852 ( 2626 PWs) bands (ev): -30.3423 -30.3423 -11.7799 -11.7799 -11.4238 -11.4238 -11.3116 -11.3116 1.9462 1.9462 2.0010 2.0010 2.1898 2.1898 2.2969 2.2969 3.3783 3.3783 3.7194 3.7194 4.0880 4.0880 4.1578 4.1578 4.4255 4.4255 4.7505 4.7505 5.9590 5.9590 8.4379 8.4379 10.1078 10.1078 11.4054 11.4054 13.1085 13.1085 13.1539 13.1539 14.4496 14.4496 k = 0.1711 0.0988 0.6852 ( 2622 PWs) bands (ev): -30.3422 -30.3422 -11.7799 -11.7799 -11.4239 -11.4239 -11.3119 -11.3119 1.9532 1.9532 1.9999 1.9999 2.1795 2.1795 2.2973 2.2973 3.3902 3.3902 3.7084 3.7084 4.0859 4.0859 4.1726 4.1726 4.4264 4.4264 4.7502 4.7502 5.9739 5.9739 8.4659 8.4659 10.0070 10.0070 11.4194 11.4194 13.1003 13.1003 13.1528 13.1528 14.5019 14.5019 k = 0.1842 0.1064 0.6852 ( 2622 PWs) bands (ev): -30.3422 -30.3422 -11.7800 -11.7800 -11.4239 -11.4239 -11.3122 -11.3122 1.9574 1.9574 2.0000 2.0000 2.1703 2.1703 2.2977 2.2977 3.4016 3.4016 3.6985 3.6985 4.0839 4.0839 4.1879 4.1879 4.4276 4.4276 4.7499 4.7499 5.9905 5.9905 8.4954 8.4954 9.9053 9.9053 11.4374 11.4374 13.0867 13.0867 13.1516 13.1516 14.4983 14.4983 k = 0.1974 0.1140 0.6852 ( 2614 PWs) bands (ev): -30.3421 -30.3421 -11.7800 -11.7800 -11.4240 -11.4240 -11.3124 -11.3124 1.9585 1.9585 2.0010 2.0010 2.1627 2.1627 2.2981 2.2981 3.4124 3.4124 3.6899 3.6899 4.0824 4.0824 4.2031 4.2031 4.4292 4.4292 4.7495 4.7495 6.0090 6.0090 8.5262 8.5262 9.8035 9.8035 11.4588 11.4588 13.0668 13.0668 13.1506 13.1506 14.4671 14.4671 k = 0.2105 0.1215 0.6852 ( 2624 PWs) bands (ev): -30.3420 -30.3420 -11.7801 -11.7801 -11.4241 -11.4241 -11.3128 -11.3128 1.9569 1.9569 2.0015 2.0015 2.1576 2.1576 2.2984 2.2984 3.4223 3.4223 3.6825 3.6825 4.0820 4.0820 4.2179 4.2179 4.4314 4.4314 4.7491 4.7491 6.0295 6.0295 8.5580 8.5580 9.7023 9.7023 11.4832 11.4832 13.0397 13.0397 13.1496 13.1496 14.4285 14.4285 k = 0.2237 0.1291 0.6852 ( 2632 PWs) bands (ev): -30.3420 -30.3420 -11.7802 -11.7802 -11.4242 -11.4242 -11.3131 -11.3131 1.9534 1.9534 2.0004 2.0004 2.1553 2.1553 2.2986 2.2986 3.4311 3.4311 3.6762 3.6762 4.0828 4.0828 4.2321 4.2321 4.4343 4.4343 4.7486 4.7486 6.0521 6.0521 8.5902 8.5902 9.6024 9.6024 11.5103 11.5103 13.0049 13.0049 13.1486 13.1486 14.3916 14.3916 k = 0.2368 0.1367 0.6852 ( 2632 PWs) bands (ev): -30.3419 -30.3419 -11.7803 -11.7803 -11.4242 -11.4242 -11.3134 -11.3134 1.9485 1.9485 1.9970 1.9970 2.1561 2.1561 2.2989 2.2989 3.4388 3.4388 3.6710 3.6710 4.0850 4.0850 4.2455 4.2455 4.4381 4.4381 4.7481 4.7481 6.0771 6.0771 8.6218 8.6218 9.5049 9.5049 11.5395 11.5395 12.9625 12.9625 13.1477 13.1477 14.3604 14.3604 k = 0.2500 0.1443 0.6852 ( 2624 PWs) bands (ev): -30.3418 -30.3418 -11.7803 -11.7803 -11.4243 -11.4243 -11.3136 -11.3136 1.9424 1.9424 1.9914 1.9914 2.1597 2.1597 2.2990 2.2990 3.4453 3.4453 3.6665 3.6665 4.0888 4.0888 4.2579 4.2579 4.4430 4.4430 4.7476 4.7476 6.1046 6.1046 8.6514 8.6514 9.4111 9.4111 11.5705 11.5705 12.9131 12.9131 13.1468 13.1468 14.3363 14.3363 k = 0.2632 0.1519 0.6852 ( 2632 PWs) bands (ev): -30.3418 -30.3418 -11.7804 -11.7804 -11.4244 -11.4244 -11.3139 -11.3139 1.9349 1.9349 1.9844 1.9844 2.1655 2.1655 2.2991 2.2991 3.4506 3.4506 3.6627 3.6627 4.0941 4.0941 4.2690 4.2690 4.4493 4.4493 4.7471 4.7471 6.1349 6.1349 8.6766 8.6766 9.3234 9.3234 11.6028 11.6028 12.8576 12.8576 13.1458 13.1458 14.3191 14.3191 k = 0.2763 0.1595 0.6852 ( 2636 PWs) bands (ev): -30.3417 -30.3417 -11.7805 -11.7805 -11.4244 -11.4244 -11.3142 -11.3142 1.9261 1.9261 1.9768 1.9768 2.1728 2.1728 2.2992 2.2992 3.4549 3.4549 3.6592 3.6592 4.1008 4.1008 4.2786 4.2786 4.4571 4.4571 4.7466 4.7466 6.1680 6.1680 8.6934 8.6934 9.2455 9.2455 11.6358 11.6358 12.7977 12.7977 13.1447 13.1448 14.3075 14.3075 k = 0.2895 0.1671 0.6852 ( 2636 PWs) bands (ev): -30.3417 -30.3417 -11.7805 -11.7805 -11.4245 -11.4245 -11.3145 -11.3145 1.9158 1.9158 1.9693 1.9693 2.1810 2.1810 2.2992 2.2992 3.4584 3.4584 3.6558 3.6558 4.1089 4.1089 4.2867 4.2867 4.4664 4.4664 4.7462 4.7462 6.2043 6.2043 8.6957 8.6957 9.1835 9.1835 11.6686 11.6686 12.7351 12.7351 13.1436 13.1436 14.2990 14.2990 k = 0.3026 0.1747 0.6852 ( 2636 PWs) bands (ev): -30.3416 -30.3416 -11.7806 -11.7806 -11.4246 -11.4246 -11.3147 -11.3147 1.9043 1.9043 1.9624 1.9624 2.1896 2.1896 2.2990 2.2990 3.4612 3.4612 3.6523 3.6523 4.1182 4.1182 4.2932 4.2932 4.4771 4.4771 4.7458 4.7458 6.2439 6.2439 8.6764 8.6764 9.1442 9.1442 11.7004 11.7004 12.6720 12.6720 13.1424 13.1424 14.2896 14.2896 k = 0.3158 0.1823 0.6852 ( 2632 PWs) bands (ev): -30.3416 -30.3416 -11.7806 -11.7806 -11.4246 -11.4246 -11.3150 -11.3150 1.8917 1.8917 1.9562 1.9562 2.1983 2.1983 2.2988 2.2988 3.4635 3.4635 3.6487 3.6487 4.1284 4.1284 4.2981 4.2981 4.4891 4.4891 4.7456 4.7456 6.2869 6.2869 8.6322 8.6322 9.1305 9.1305 11.7297 11.7297 12.6110 12.6110 13.1410 13.1410 14.2734 14.2734 k = 0.3289 0.1899 0.6852 ( 2636 PWs) bands (ev): -30.3415 -30.3415 -11.7807 -11.7807 -11.4247 -11.4247 -11.3152 -11.3152 1.8784 1.8784 1.9508 1.9508 2.2069 2.2069 2.2985 2.2985 3.4654 3.4654 3.6449 3.6449 4.1392 4.1392 4.3016 4.3016 4.5020 4.5020 4.7455 4.7455 6.3335 6.3335 8.5669 8.5669 9.1384 9.1384 11.7547 11.7547 12.5548 12.5548 13.1394 13.1394 14.2443 14.2443 k = 0.3421 0.1975 0.6852 ( 2638 PWs) bands (ev): -30.3414 -30.3414 -11.7807 -11.7807 -11.4248 -11.4248 -11.3154 -11.3154 1.8650 1.8650 1.9460 1.9460 2.2151 2.2151 2.2981 2.2981 3.4671 3.4671 3.6407 3.6407 4.1505 4.1505 4.3038 4.3038 4.5155 4.5155 4.7457 4.7457 6.3839 6.3839 8.4872 8.4872 9.1609 9.1609 11.7732 11.7732 12.5065 12.5065 13.1377 13.1377 14.1995 14.1995 k = 0.3553 0.2051 0.6852 ( 2634 PWs) bands (ev): -30.3414 -30.3414 -11.7808 -11.7808 -11.4248 -11.4248 -11.3156 -11.3156 1.8516 1.8516 1.9417 1.9417 2.2230 2.2230 2.2976 2.2976 3.4687 3.4687 3.6363 3.6363 4.1620 4.1620 4.3049 4.3049 4.5292 4.5292 4.7462 4.7462 6.4382 6.4382 8.3987 8.3987 9.1920 9.1920 11.7831 11.7831 12.4691 12.4691 13.1357 13.1357 14.1424 14.1424 k = 0.3684 0.2127 0.6852 ( 2638 PWs) bands (ev): -30.3413 -30.3413 -11.7808 -11.7808 -11.4249 -11.4249 -11.3158 -11.3158 1.8387 1.8387 1.9380 1.9380 2.2305 2.2305 2.2969 2.2969 3.4703 3.4703 3.6318 3.6318 4.1735 4.1735 4.3050 4.3050 4.5426 4.5426 4.7470 4.7470 6.4963 6.4963 8.3050 8.3050 9.2277 9.2277 11.7823 11.7823 12.4450 12.4450 13.1335 13.1335 14.0790 14.0790 k = 0.3816 0.2203 0.6852 ( 2640 PWs) bands (ev): -30.3413 -30.3413 -11.7809 -11.7809 -11.4250 -11.4250 -11.3159 -11.3159 1.8263 1.8263 1.9346 1.9346 2.2375 2.2375 2.2961 2.2961 3.4719 3.4719 3.6271 3.6271 4.1848 4.1848 4.3043 4.3043 4.5553 4.5553 4.7481 4.7481 6.5584 6.5584 8.2081 8.2081 9.2656 9.2656 11.7705 11.7705 12.4352 12.4352 13.1310 13.1310 14.0147 14.0147 k = 0.3947 0.2279 0.6852 ( 2632 PWs) bands (ev): -30.3413 -30.3413 -11.7809 -11.7809 -11.4250 -11.4250 -11.3160 -11.3160 1.8148 1.8148 1.9317 1.9317 2.2440 2.2440 2.2951 2.2951 3.4735 3.4735 3.6225 3.6225 4.1959 4.1959 4.3028 4.3028 4.5671 4.5671 4.7496 4.7496 6.6242 6.6242 8.1095 8.1095 9.3038 9.3038 11.7491 11.7491 12.4384 12.4384 13.1282 13.1282 13.9529 13.9529 k = 0.4079 0.2355 0.6852 ( 2624 PWs) bands (ev): -30.3412 -30.3412 -11.7809 -11.7809 -11.4250 -11.4250 -11.3161 -11.3161 1.8043 1.8043 1.9292 1.9292 2.2500 2.2500 2.2939 2.2939 3.4751 3.4751 3.6180 3.6180 4.2065 4.2065 4.3006 4.3006 4.5777 4.5777 4.7515 4.7515 6.6937 6.6937 8.0102 8.0102 9.3410 9.3410 11.7209 11.7209 12.4520 12.4520 13.1251 13.1251 13.8956 13.8956 k = 0.4211 0.2431 0.6852 ( 2622 PWs) bands (ev): -30.3412 -30.3412 -11.7809 -11.7809 -11.4250 -11.4250 -11.3162 -11.3162 1.7949 1.7949 1.9270 1.9270 2.2555 2.2555 2.2926 2.2926 3.4766 3.4766 3.6137 3.6137 4.2166 4.2166 4.2979 4.2979 4.5869 4.5869 4.7535 4.7535 6.7666 6.7666 7.9108 7.9108 9.3760 9.3760 11.6893 11.6893 12.4727 12.4727 13.1218 13.1218 13.8444 13.8444 k = 0.4342 0.2507 0.6852 ( 2634 PWs) bands (ev): -30.3412 -30.3412 -11.7809 -11.7809 -11.4251 -11.4251 -11.3164 -11.3164 1.7867 1.7867 1.9251 1.9251 2.2605 2.2605 2.2911 2.2911 3.4781 3.4781 3.6098 3.6098 4.2262 4.2262 4.2945 4.2945 4.5945 4.5945 4.7557 4.7557 6.8425 6.8425 7.8121 7.8121 9.4077 9.4077 11.6574 11.6574 12.4969 12.4969 13.1182 13.1182 13.7998 13.7998 k = 0.4474 0.2583 0.6852 ( 2634 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4251 -11.4251 -11.3164 -11.3164 1.7799 1.7799 1.9236 1.9236 2.2651 2.2651 2.2894 2.2894 3.4794 3.4794 3.6064 3.6064 4.2351 4.2351 4.2907 4.2907 4.6007 4.6007 4.7578 4.7578 6.9206 6.9206 7.7151 7.7151 9.4352 9.4352 11.6279 11.6279 12.5216 12.5216 13.1147 13.1147 13.7627 13.7627 k = 0.4605 0.2659 0.6852 ( 2632 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4251 -11.4251 -11.3165 -11.3165 1.7746 1.7746 1.9224 1.9224 2.2693 2.2693 2.2874 2.2874 3.4805 3.4805 3.6036 3.6036 4.2433 4.2433 4.2865 4.2865 4.6054 4.6054 4.7597 4.7597 6.9995 6.9995 7.6214 7.6214 9.4577 9.4577 11.6029 11.6029 12.5442 12.5442 13.1113 13.1113 13.7334 13.7334 k = 0.4737 0.2735 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3165 -11.3165 1.7707 1.7707 1.9216 1.9216 2.2731 2.2731 2.2852 2.2852 3.4814 3.4814 3.6015 3.6015 4.2506 4.2506 4.2821 4.2821 4.6087 4.6087 4.7612 4.7612 7.0763 7.0763 7.5340 7.5340 9.4743 9.4743 11.5838 11.5838 12.5622 12.5622 13.1085 13.1085 13.7123 13.7123 k = 0.4868 0.2811 0.6852 ( 2640 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3166 -11.3166 1.7684 1.7684 1.9211 1.9211 2.2764 2.2764 2.2828 2.2828 3.4820 3.4820 3.6003 3.6003 4.2563 4.2563 4.2780 4.2780 4.6106 4.6106 4.7621 4.7621 7.1421 7.1421 7.4618 7.4618 9.4846 9.4846 11.5720 11.5720 12.5739 12.5739 13.1067 13.1067 13.6995 13.6995 k = 0.5000 0.2887 0.6852 ( 2632 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3166 -11.3166 1.7676 1.7676 1.9209 1.9209 2.2785 2.2785 2.2810 2.2810 3.4821 3.4821 3.5998 3.5998 4.2589 4.2589 4.2760 4.2760 4.6112 4.6112 4.7625 4.7625 7.1722 7.1722 7.4296 7.4296 9.4880 9.4880 11.5680 11.5680 12.5779 12.5779 13.1060 13.1060 13.6952 13.6952 k = 0.5000 0.2887 0.6852 ( 2632 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3166 -11.3166 1.7676 1.7676 1.9209 1.9209 2.2785 2.2785 2.2810 2.2810 3.4821 3.4821 3.5998 3.5998 4.2589 4.2589 4.2760 4.2760 4.6112 4.6112 4.7625 4.7625 7.1722 7.1722 7.4296 7.4296 9.4880 9.4880 11.5680 11.5680 12.5779 12.5779 13.1060 13.1060 13.6952 13.6952 k = 0.4924 0.3018 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3166 -11.3166 1.7676 1.7676 1.9203 1.9203 2.2761 2.2761 2.2834 2.2834 3.4805 3.4805 3.6007 3.6007 4.2540 4.2540 4.2822 4.2822 4.6117 4.6117 4.7625 4.7625 7.1729 7.1729 7.4314 7.4314 9.4901 9.4901 11.5619 11.5619 12.5601 12.5601 13.1096 13.1096 13.7080 13.7080 k = 0.4848 0.3149 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4251 -11.4251 -11.3166 -11.3166 1.7677 1.7677 1.9185 1.9185 2.2728 2.2728 2.2866 2.2866 3.4757 3.4757 3.6031 3.6031 4.2459 4.2459 4.2940 4.2940 4.6130 4.6130 4.7627 4.7627 7.1753 7.1753 7.4370 7.4370 9.4962 9.4962 11.5437 11.5437 12.5096 12.5096 13.1201 13.1201 13.7436 13.7436 k = 0.4773 0.3280 0.6852 ( 2632 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4251 -11.4251 -11.3166 -11.3166 1.7679 1.7679 1.9154 1.9154 2.2693 2.2693 2.2899 2.2899 3.4682 3.4682 3.6066 3.6066 4.2382 4.2382 4.3080 4.3080 4.6153 4.6153 4.7630 4.7630 7.1793 7.1793 7.4461 7.4461 9.5065 9.5065 11.5137 11.5137 12.4333 12.4333 13.1369 13.1369 13.7953 13.7953 k = 0.4697 0.3412 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4251 -11.4251 -11.3167 -11.3167 1.7681 1.7681 1.9113 1.9113 2.2659 2.2659 2.2931 2.2931 3.4587 3.4587 3.6108 3.6108 4.2312 4.2312 4.3233 4.3233 4.6184 4.6184 4.7635 4.7635 7.1849 7.1849 7.4587 7.4587 9.5207 9.5207 11.4726 11.4726 12.3390 12.3390 13.1592 13.1592 13.8556 13.8556 k = 0.4621 0.3543 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4250 -11.4250 -11.3168 -11.3168 1.7684 1.7684 1.9061 1.9061 2.2625 2.2625 2.2962 2.2962 3.4478 3.4478 3.6152 3.6152 4.2250 4.2250 4.3397 4.3397 4.6222 4.6222 4.7641 4.7641 7.1922 7.1922 7.4746 7.4746 9.5390 9.5390 11.4208 11.4208 12.2332 12.2332 13.1860 13.1860 13.9182 13.9182 k = 0.4545 0.3674 0.6852 ( 2628 PWs) bands (ev): -30.3411 -30.3411 -11.7809 -11.7809 -11.4249 -11.4249 -11.3168 -11.3168 1.7687 1.7687 1.9001 1.9001 2.2591 2.2591 2.2992 2.2992 3.4359 3.4359 3.6195 3.6195 4.2195 4.2195 4.3570 4.3570 4.6268 4.6268 4.7648 4.7648 7.2012 7.2012 7.4935 7.4935 9.5612 9.5612 11.3590 11.3590 12.1210 12.1210 13.2165 13.2165 13.9782 13.9782 k = 0.4470 0.3805 0.6852 ( 2628 PWs) bands (ev): -30.3411 -30.3411 -11.7809 -11.7809 -11.4248 -11.4248 -11.3169 -11.3169 1.7691 1.7691 1.8932 1.8932 2.2558 2.2558 2.3022 2.3022 3.4235 3.4235 3.6236 3.6236 4.2147 4.2147 4.3748 4.3748 4.6321 4.6321 4.7657 4.7657 7.2121 7.2121 7.5151 7.5151 9.5871 9.5871 11.2879 11.2879 12.0062 12.0062 13.2496 13.2496 14.0316 14.0316 k = 0.4394 0.3936 0.6852 ( 2640 PWs) bands (ev): -30.3411 -30.3411 -11.7809 -11.7809 -11.4248 -11.4248 -11.3170 -11.3170 1.7694 1.7694 1.8857 1.8857 2.2526 2.2526 2.3049 2.3049 3.4108 3.4108 3.6273 3.6273 4.2105 4.2105 4.3928 4.3928 4.6380 4.6380 4.7668 4.7668 7.2248 7.2248 7.5390 7.5390 9.6168 9.6168 11.2084 11.2084 11.8918 11.8918 13.2843 13.2843 14.0753 14.0754 k = 0.4318 0.4068 0.6852 ( 2640 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4247 -11.4247 -11.3171 -11.3171 1.7698 1.7698 1.8777 1.8777 2.2495 2.2495 2.3076 2.3076 3.3983 3.3983 3.6305 3.6305 4.2068 4.2068 4.4107 4.4107 4.6444 4.6444 4.7681 4.7681 7.2395 7.2395 7.5646 7.5646 9.6499 9.6499 11.1217 11.1217 11.7796 11.7796 13.3199 13.3199 14.1077 14.1077 k = 0.4242 0.4199 0.6852 ( 2640 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4246 -11.4246 -11.3173 -11.3173 1.7702 1.7702 1.8695 1.8695 2.2466 2.2466 2.3101 2.3101 3.3861 3.3861 3.6333 3.6333 4.2036 4.2036 4.4282 4.4282 4.6512 4.6512 4.7696 4.7696 7.2562 7.2562 7.5914 7.5914 9.6864 9.6864 11.0290 11.0290 11.6711 11.6711 13.3555 13.3555 14.1288 14.1288 k = 0.4167 0.4330 0.6852 ( 2632 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4244 -11.4244 -11.3173 -11.3173 1.7705 1.7705 1.8610 1.8610 2.2439 2.2439 2.3125 2.3125 3.3745 3.3745 3.6355 3.6355 4.2009 4.2009 4.4451 4.4451 4.6582 4.6582 4.7713 4.7713 7.2750 7.2750 7.6186 7.6186 9.7259 9.7259 10.9325 10.9325 11.5667 11.5667 13.3903 13.3903 14.1412 14.1412 k = 0.4091 0.4461 0.6852 ( 2636 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4243 -11.4243 -11.3175 -11.3175 1.7708 1.7708 1.8526 1.8526 2.2413 2.2413 2.3147 2.3147 3.3635 3.3635 3.6373 3.6373 4.1985 4.1985 4.4609 4.4609 4.6654 4.6654 4.7733 4.7733 7.2959 7.2959 7.6454 7.6454 9.7679 9.7679 10.8342 10.8342 11.4667 11.4667 13.4237 13.4237 14.1475 14.1475 k = 0.4015 0.4593 0.6852 ( 2644 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4243 -11.4243 -11.3176 -11.3176 1.7711 1.7711 1.8443 1.8443 2.2390 2.2390 2.3167 2.3167 3.3533 3.3533 3.6386 3.6386 4.1966 4.1966 4.4755 4.4755 4.6726 4.6726 4.7754 4.7754 7.3191 7.3191 7.6709 7.6709 9.8121 9.8121 10.7370 10.7370 11.3709 11.3709 13.4550 13.4550 14.1504 14.1504 k = 0.3939 0.4724 0.6852 ( 2644 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4242 -11.4242 -11.3177 -11.3177 1.7713 1.7713 1.8364 1.8364 2.2370 2.2370 2.3185 2.3185 3.3441 3.3441 3.6395 3.6395 4.1949 4.1949 4.4887 4.4887 4.6796 4.6796 4.7778 4.7778 7.3446 7.3446 7.6938 7.6938 9.8575 9.8575 10.6436 10.6436 11.2790 11.2790 13.4838 13.4838 14.1516 14.1516 k = 0.3864 0.4855 0.6852 ( 2644 PWs) bands (ev): -30.3410 -30.3410 -11.7808 -11.7808 -11.4241 -11.4241 -11.3178 -11.3178 1.7714 1.7714 1.8290 1.8290 2.2352 2.2352 2.3201 2.3201 3.3358 3.3358 3.6401 3.6401 4.1936 4.1936 4.5003 4.5003 4.6862 4.6862 4.7803 4.7803 7.3724 7.3724 7.7128 7.7128 9.9030 9.9030 10.5576 10.5576 11.1910 11.1910 13.5097 13.5097 14.1521 14.1521 k = 0.3788 0.4986 0.6852 ( 2648 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4240 -11.4240 -11.3179 -11.3179 1.7714 1.7714 1.8223 1.8223 2.2337 2.2337 2.3215 2.3215 3.3287 3.3287 3.6404 3.6404 4.1926 4.1926 4.5104 4.5104 4.6923 4.6923 4.7829 4.7829 7.4026 7.4026 7.7268 7.7268 9.9464 9.9464 10.4826 10.4826 11.1069 11.1069 13.5322 13.5322 14.1524 14.1524 k = 0.3712 0.5117 0.6852 ( 2654 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4240 -11.4240 -11.3181 -11.3181 1.7713 1.7713 1.8164 1.8164 2.2324 2.2324 2.3227 2.3227 3.3226 3.3226 3.6404 3.6404 4.1918 4.1918 4.5189 4.5189 4.6976 4.6976 4.7855 4.7855 7.4351 7.4351 7.7341 7.7341 9.9847 9.9847 10.4231 10.4231 11.0271 11.0271 13.5511 13.5511 14.1531 14.1531 k = 0.3636 0.5249 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4239 -11.4239 -11.3181 -11.3181 1.7710 1.7710 1.8115 1.8115 2.2315 2.2315 2.3236 2.3236 3.3176 3.3176 3.6403 3.6403 4.1912 4.1912 4.5258 4.5258 4.7020 4.7020 4.7880 4.7880 7.4700 7.4700 7.7334 7.7334 10.0138 10.0138 10.3840 10.3840 10.9527 10.9527 13.5665 13.5665 14.1544 14.1544 k = 0.3561 0.5380 0.6852 ( 2650 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4239 -11.4239 -11.3182 -11.3182 1.7706 1.7706 1.8077 1.8077 2.2308 2.2308 2.3244 2.3244 3.3138 3.3138 3.6401 3.6401 4.1908 4.1908 4.5311 4.5311 4.7055 4.7055 4.7902 4.7902 7.5073 7.5073 7.7236 7.7236 10.0305 10.0305 10.3679 10.3679 10.8855 10.8855 13.5781 13.5781 14.1560 14.1560 k = 0.3485 0.5511 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7701 1.7701 1.8051 1.8051 2.2303 2.2303 2.3249 2.3249 3.3111 3.3111 3.6399 3.6399 4.1906 4.1906 4.5349 4.5349 4.7080 4.7080 4.7919 4.7919 7.5469 7.5469 7.7039 7.7039 10.0360 10.0360 10.3708 10.3708 10.8292 10.8292 13.5862 13.5862 14.1579 14.1579 k = 0.3409 0.5642 0.6852 ( 2642 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7697 1.7697 1.8036 1.8036 2.2301 2.2301 2.3252 2.3252 3.3095 3.3095 3.6397 3.6397 4.1905 4.1905 4.5372 4.5372 4.7095 4.7095 4.7930 4.7930 7.5887 7.5887 7.6740 7.6740 10.0360 10.0360 10.3816 10.3816 10.7899 10.7899 13.5909 13.5909 14.1595 14.1595 k = 0.3333 0.5774 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7695 1.7695 1.8031 1.8031 2.2300 2.2300 2.3253 2.3253 3.3089 3.3089 3.6396 3.6396 4.1904 4.1904 4.5380 4.5380 4.7100 4.7100 4.7934 4.7934 7.6281 7.6281 7.6385 7.6385 10.0355 10.0355 10.3872 10.3872 10.7754 10.7754 13.5923 13.5923 14.1602 14.1602 k = 0.3333 0.5774 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7695 1.7695 1.8031 1.8031 2.2300 2.2300 2.3253 2.3253 3.3089 3.3089 3.6396 3.6396 4.1904 4.1904 4.5380 4.5380 4.7100 4.7100 4.7934 4.7934 7.6281 7.6281 7.6385 7.6385 10.0355 10.0355 10.3872 10.3872 10.7754 10.7754 13.5923 13.5923 14.1602 14.1602 k = 0.3256 0.5639 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7698 1.7698 1.8035 1.8035 2.2301 2.2301 2.3252 2.3252 3.3095 3.3095 3.6397 3.6397 4.1905 4.1905 4.5372 4.5372 4.7095 4.7095 4.7930 4.7930 7.5817 7.5817 7.6810 7.6810 10.0357 10.0357 10.3812 10.3812 10.7907 10.7907 13.5909 13.5909 14.1592 14.1592 k = 0.3178 0.5505 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7707 1.7707 1.8049 1.8049 2.2302 2.2302 2.3249 2.3249 3.3110 3.3110 3.6400 3.6400 4.1905 4.1905 4.5348 4.5348 4.7080 4.7080 4.7916 4.7916 7.5217 7.5217 7.7306 7.7306 10.0334 10.0334 10.3690 10.3690 10.8328 10.8328 13.5867 13.5867 14.1559 14.1559 k = 0.3101 0.5371 0.6852 ( 2644 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3181 -11.3181 1.7724 1.7724 1.8069 1.8069 2.2304 2.2304 2.3244 2.3244 3.3136 3.3136 3.6406 3.6406 4.1905 4.1905 4.5307 4.5307 4.7056 4.7056 4.7894 4.7894 7.4540 7.4540 7.7824 7.7824 10.0218 10.0218 10.3641 10.3641 10.8936 10.8936 13.5802 13.5802 14.1501 14.1501 k = 0.3023 0.5236 0.6852 ( 2648 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4239 -11.4239 -11.3181 -11.3181 1.7750 1.7750 1.8096 1.8096 2.2306 2.2306 2.3237 2.3237 3.3170 3.3170 3.6415 3.6415 4.1905 4.1905 4.5250 4.5250 4.7023 4.7023 4.7862 4.7862 7.3802 7.3802 7.8362 7.8362 9.9954 9.9954 10.3768 10.3768 10.9663 10.9663 13.5716 13.5716 14.1421 14.1421 k = 0.2946 0.5102 0.6852 ( 2652 PWs) bands (ev): -30.3410 -30.3410 -11.7808 -11.7808 -11.4240 -11.4240 -11.3180 -11.3180 1.7786 1.7786 1.8129 1.8129 2.2307 2.2307 2.3229 2.3229 3.3213 3.3213 3.6427 3.6427 4.1903 4.1903 4.5176 4.5176 4.6980 4.6980 4.7824 4.7824 7.3021 7.3021 7.8919 7.8919 9.9539 9.9539 10.4094 10.4094 11.0470 11.0470 13.5612 13.5612 14.1328 14.1328 k = 0.2868 0.4968 0.6852 ( 2660 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4240 -11.4240 -11.3180 -11.3180 1.7832 1.7832 1.8168 1.8168 2.2307 2.2307 2.3219 2.3219 3.3262 3.3262 3.6443 3.6443 4.1900 4.1900 4.5085 4.5085 4.6927 4.6927 4.7781 4.7781 7.2210 7.2210 7.9494 7.9494 9.9015 9.9015 10.4584 10.4584 11.1331 11.1331 13.5493 13.5493 14.1232 14.1232 k = 0.2791 0.4834 0.6852 ( 2656 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4241 -11.4241 -11.3178 -11.3178 1.7888 1.7888 1.8213 1.8213 2.2305 2.2305 2.3208 2.3208 3.3319 3.3319 3.6462 3.6462 4.1894 4.1894 4.4977 4.4977 4.6863 4.6863 4.7734 4.7734 7.1383 7.1383 8.0085 8.0085 9.8426 9.8426 10.5193 10.5193 11.2231 11.2231 13.5361 13.5361 14.1146 14.1146 k = 0.2713 0.4699 0.6852 ( 2658 PWs) bands (ev): -30.3410 -30.3410 -11.7809 -11.7809 -11.4241 -11.4241 -11.3177 -11.3177 1.7954 1.7954 1.8263 1.8263 2.2300 2.2300 2.3195 2.3195 3.3381 3.3381 3.6485 3.6485 4.1885 4.1885 4.4852 4.4852 4.6786 4.6786 4.7688 4.7688 7.0552 7.0552 8.0693 8.0693 9.7800 9.7800 10.5883 10.5883 11.3158 11.3158 13.5220 13.5220 14.1081 14.1081 k = 0.2636 0.4565 0.6852 ( 2654 PWs) bands (ev): -30.3411 -30.3411 -11.7808 -11.7808 -11.4242 -11.4242 -11.3176 -11.3176 1.8030 1.8030 1.8319 1.8319 2.2292 2.2292 2.3182 2.3182 3.3447 3.3447 3.6512 3.6512 4.1871 4.1871 4.4714 4.4714 4.6697 4.6697 4.7644 4.7644 6.9728 6.9728 8.1314 8.1314 9.7158 9.7158 10.6626 10.6626 11.4106 11.4106 13.5070 13.5070 14.1047 14.1047 k = 0.2558 0.4431 0.6852 ( 2650 PWs) bands (ev): -30.3411 -30.3411 -11.7808 -11.7808 -11.4242 -11.4242 -11.3174 -11.3174 1.8114 1.8114 1.8381 1.8381 2.2280 2.2280 2.3169 2.3169 3.3517 3.3517 3.6542 3.6542 4.1852 4.1852 4.4562 4.4562 4.6594 4.6594 4.7603 4.7603 6.8919 6.8919 8.1947 8.1947 9.6513 9.6513 10.7399 10.7399 11.5067 11.5067 13.4913 13.4913 14.1055 14.1055 k = 0.2481 0.4297 0.6852 ( 2640 PWs) bands (ev): -30.3411 -30.3411 -11.7808 -11.7808 -11.4242 -11.4242 -11.3172 -11.3172 1.8205 1.8205 1.8449 1.8449 2.2263 2.2263 2.3154 2.3154 3.3590 3.3590 3.6574 3.6574 4.1826 4.1826 4.4401 4.4401 4.6477 4.6477 4.7569 4.7569 6.8132 6.8132 8.2591 8.2591 9.5874 9.5874 10.8182 10.8182 11.6037 11.6037 13.4751 13.4751 14.1112 14.1112 k = 0.2403 0.4162 0.6852 ( 2636 PWs) bands (ev): -30.3411 -30.3411 -11.7808 -11.7808 -11.4243 -11.4243 -11.3170 -11.3170 1.8302 1.8302 1.8525 1.8525 2.2240 2.2240 2.3140 2.3140 3.3665 3.3665 3.6609 3.6609 4.1791 4.1791 4.4234 4.4234 4.6348 4.6348 4.7540 4.7540 6.7373 6.7373 8.3243 8.3243 9.5248 9.5248 10.8960 10.8960 11.7012 11.7012 13.4585 13.4585 14.1223 14.1223 k = 0.2326 0.4028 0.6852 ( 2628 PWs) bands (ev): -30.3412 -30.3412 -11.7807 -11.7807 -11.4243 -11.4243 -11.3167 -11.3167 1.8400 1.8400 1.8611 1.8611 2.2212 2.2212 2.3126 2.3126 3.3740 3.3740 3.6646 3.6646 4.1745 4.1745 4.4064 4.4064 4.6207 4.6207 4.7517 4.7517 6.6647 6.6647 8.3898 8.3898 9.4643 9.4643 10.9716 10.9716 11.7988 11.7988 13.4416 13.4416 14.1392 14.1392 k = 0.2248 0.3894 0.6852 ( 2628 PWs) bands (ev): -30.3412 -30.3412 -11.7807 -11.7807 -11.4243 -11.4243 -11.3165 -11.3165 1.8498 1.8498 1.8708 1.8708 2.2177 2.2177 2.3112 2.3112 3.3815 3.3815 3.6683 3.6683 4.1686 4.1686 4.3897 4.3897 4.6057 4.6057 4.7499 4.7499 6.5956 6.5956 8.4551 8.4551 9.4068 9.4068 11.0436 11.0436 11.8963 11.8963 13.4244 13.4244 14.1612 14.1612 k = 0.2171 0.3759 0.6852 ( 2632 PWs) bands (ev): -30.3413 -30.3413 -11.7807 -11.7807 -11.4244 -11.4244 -11.3163 -11.3163 1.8591 1.8591 1.8818 1.8818 2.2136 2.2136 2.3098 2.3098 3.3888 3.3888 3.6720 3.6720 4.1613 4.1613 4.3736 4.3736 4.5899 4.5899 4.7487 4.7487 6.5303 6.5303 8.5193 8.5193 9.3533 9.3533 11.1107 11.1107 11.9934 11.9934 13.4072 13.4072 14.1868 14.1868 k = 0.2093 0.3625 0.6852 ( 2636 PWs) bands (ev): -30.3413 -30.3413 -11.7807 -11.7807 -11.4244 -11.4244 -11.3161 -11.3161 1.8680 1.8680 1.8941 1.8941 2.2087 2.2087 2.3085 2.3085 3.3960 3.3960 3.6754 3.6754 4.1526 4.1526 4.3585 4.3585 4.5737 4.5737 4.7478 4.7478 6.4690 6.4690 8.5811 8.5811 9.3054 9.3054 11.1720 11.1720 12.0899 12.0899 13.3899 13.3899 14.2130 14.2130 k = 0.2016 0.3491 0.6852 ( 2632 PWs) bands (ev): -30.3414 -30.3414 -11.7807 -11.7807 -11.4244 -11.4244 -11.3158 -11.3158 1.8765 1.8765 1.9073 1.9073 2.2031 2.2031 2.3073 2.3073 3.4028 3.4028 3.6786 3.6786 4.1425 4.1425 4.3448 4.3448 4.5573 4.5573 4.7473 4.7473 6.4117 6.4117 8.6382 8.6382 9.2657 9.2657 11.2264 11.2264 12.1857 12.1857 13.3726 13.3726 14.2355 14.2355 k = 0.1938 0.3357 0.6852 ( 2628 PWs) bands (ev): -30.3414 -30.3414 -11.7806 -11.7806 -11.4244 -11.4244 -11.3156 -11.3156 1.8848 1.8848 1.9211 1.9211 2.1968 2.1968 2.3061 2.3061 3.4091 3.4091 3.6813 3.6813 4.1314 4.1314 4.3323 4.3323 4.5409 4.5409 4.7470 4.7470 6.3584 6.3584 8.6871 8.6871 9.2376 9.2376 11.2734 11.2734 12.2804 12.2804 13.3555 13.3555 14.2513 14.2513 k = 0.1860 0.3222 0.6852 ( 2624 PWs) bands (ev): -30.3415 -30.3415 -11.7806 -11.7806 -11.4244 -11.4244 -11.3153 -11.3153 1.8928 1.8928 1.9354 1.9354 2.1898 2.1898 2.3051 2.3051 3.4149 3.4149 3.6834 3.6834 4.1197 4.1197 4.3211 4.3211 4.5249 4.5249 4.7469 4.7469 6.3091 6.3091 8.7232 8.7232 9.2260 9.2260 11.3129 11.3129 12.3736 12.3736 13.3385 13.3385 14.2605 14.2605 k = 0.1783 0.3088 0.6852 ( 2628 PWs) bands (ev): -30.3416 -30.3416 -11.7805 -11.7805 -11.4244 -11.4244 -11.3150 -11.3150 1.9006 1.9006 1.9497 1.9497 2.1824 2.1824 2.3041 2.3041 3.4200 3.4200 3.6849 3.6849 4.1081 4.1081 4.3106 4.3106 4.5094 4.5094 4.7470 4.7470 6.2635 6.2635 8.7421 8.7421 9.2353 9.2353 11.3447 11.3447 12.4647 12.4647 13.3216 13.3216 14.2662 14.2662 k = 0.1705 0.2954 0.6852 ( 2636 PWs) bands (ev): -30.3416 -30.3416 -11.7805 -11.7805 -11.4244 -11.4244 -11.3148 -11.3148 1.9083 1.9083 1.9637 1.9637 2.1746 2.1746 2.3032 2.3032 3.4241 3.4241 3.6858 3.6858 4.0972 4.0972 4.3006 4.3006 4.4949 4.4949 4.7473 4.7473 6.2216 6.2216 8.7429 8.7429 9.2667 9.2667 11.3693 11.3693 12.5529 12.5529 13.3050 13.3050 14.2721 14.2721 k = 0.1628 0.2820 0.6852 ( 2640 PWs) bands (ev): -30.3417 -30.3417 -11.7805 -11.7805 -11.4243 -11.4243 -11.3145 -11.3145 1.9157 1.9157 1.9771 1.9771 2.1670 2.1670 2.3024 2.3024 3.4271 3.4271 3.6861 3.6861 4.0876 4.0876 4.2906 4.2906 4.4816 4.4816 4.7476 4.7476 6.1832 6.1832 8.7287 8.7287 9.3170 9.3170 11.3872 11.3872 12.6372 12.6372 13.2887 13.2887 14.2809 14.2809 k = 0.1550 0.2685 0.6852 ( 2640 PWs) bands (ev): -30.3418 -30.3418 -11.7804 -11.7804 -11.4243 -11.4243 -11.3142 -11.3142 1.9228 1.9228 1.9894 1.9894 2.1598 2.1598 2.3016 2.3016 3.4288 3.4288 3.6861 3.6861 4.0797 4.0797 4.2802 4.2802 4.4698 4.4698 4.7479 4.7479 6.1481 6.1481 8.7043 8.7043 9.3815 9.3815 11.3991 11.3991 12.7167 12.7167 13.2727 13.2727 14.2948 14.2948 k = 0.1473 0.2551 0.6852 ( 2636 PWs) bands (ev): -30.3418 -30.3418 -11.7804 -11.7804 -11.4242 -11.4242 -11.3139 -11.3139 1.9296 1.9296 1.9998 1.9998 2.1539 2.1539 2.3010 2.3010 3.4289 3.4289 3.6862 3.6862 4.0737 4.0737 4.2690 4.2690 4.4595 4.4595 4.7483 4.7483 6.1161 6.1161 8.6741 8.6741 9.4559 9.4559 11.4058 11.4058 12.7903 12.7903 13.2571 13.2571 14.3150 14.3150 k = 0.1395 0.2417 0.6852 ( 2640 PWs) bands (ev): -30.3419 -30.3419 -11.7803 -11.7803 -11.4242 -11.4242 -11.3136 -11.3136 1.9359 1.9359 2.0076 2.0076 2.1501 2.1501 2.3003 2.3003 3.4271 3.4271 3.6868 3.6868 4.0699 4.0699 4.2568 4.2568 4.4509 4.4509 4.7487 4.7487 6.0870 6.0870 8.6408 8.6408 9.5374 9.5374 11.4082 11.4082 12.8570 12.8570 13.2420 13.2420 14.3424 14.3424 k = 0.1318 0.2283 0.6852 ( 2628 PWs) bands (ev): -30.3420 -30.3420 -11.7802 -11.7802 -11.4241 -11.4241 -11.3132 -11.3132 1.9415 1.9415 2.0122 2.0122 2.1491 2.1491 2.2998 2.2998 3.4235 3.4235 3.6883 3.6883 4.0680 4.0680 4.2437 4.2437 4.4439 4.4439 4.7490 4.7490 6.0606 6.0606 8.6063 8.6063 9.6241 9.6241 11.4071 11.4071 12.9161 12.9161 13.2274 13.2274 14.3771 14.3771 k = 0.1240 0.2148 0.6852 ( 2628 PWs) bands (ev): -30.3420 -30.3420 -11.7802 -11.7802 -11.4241 -11.4241 -11.3129 -11.3129 1.9463 1.9463 2.0133 2.0133 2.1516 2.1516 2.2992 2.2992 3.4179 3.4179 3.6911 3.6911 4.0680 4.0680 4.2295 4.2295 4.4384 4.4384 4.7494 4.7494 6.0367 6.0367 8.5718 8.5718 9.7147 9.7147 11.4035 11.4035 12.9673 12.9673 13.2133 13.2133 14.4178 14.4178 k = 0.1163 0.2014 0.6852 ( 2624 PWs) bands (ev): -30.3421 -30.3421 -11.7801 -11.7801 -11.4240 -11.4240 -11.3126 -11.3126 1.9497 1.9497 2.0116 2.0116 2.1572 2.1572 2.2987 2.2987 3.4105 3.4105 3.6955 3.6955 4.0695 4.0695 4.2145 4.2145 4.4342 4.4342 4.7497 4.7497 6.0151 6.0151 8.5380 8.5380 9.8083 9.8083 11.3983 11.3983 13.0103 13.0103 13.1999 13.1999 14.4616 14.4616 k = 0.1085 0.1880 0.6852 ( 2622 PWs) bands (ev): -30.3421 -30.3421 -11.7800 -11.7800 -11.4239 -11.4239 -11.3123 -11.3123 1.9511 1.9511 2.0085 2.0085 2.1654 2.1654 2.2982 2.2982 3.4015 3.4015 3.7017 3.7017 4.0722 4.0722 4.1990 4.1990 4.4310 4.4310 4.7500 4.7500 5.9956 5.9956 8.5054 8.5054 9.9040 9.9040 11.3924 11.3924 13.0456 13.0456 13.1871 13.1871 14.5011 14.5011 k = 0.1008 0.1745 0.6852 ( 2626 PWs) bands (ev): -30.3422 -30.3422 -11.7800 -11.7800 -11.4239 -11.4239 -11.3120 -11.3120 1.9497 1.9497 2.0055 2.0055 2.1753 2.1753 2.2977 2.2977 3.3912 3.3912 3.7097 3.7097 4.0757 4.0757 4.1831 4.1831 4.4287 4.4287 4.7503 4.7503 5.9782 5.9782 8.4744 8.4744 10.0011 10.0011 11.3866 11.3866 13.0737 13.0737 13.1751 13.1751 14.5190 14.5190 k = 0.0930 0.1611 0.6852 ( 2626 PWs) bands (ev): -30.3423 -30.3423 -11.7799 -11.7799 -11.4238 -11.4238 -11.3117 -11.3117 1.9451 1.9451 2.0041 2.0041 2.1862 2.1862 2.2972 2.2972 3.3800 3.3800 3.7193 3.7193 4.0792 4.0792 4.1673 4.1673 4.4270 4.4270 4.7505 4.7505 5.9625 5.9625 8.4451 8.4451 10.0987 10.0987 11.3819 11.3819 13.0953 13.0953 13.1642 13.1642 14.4829 14.4829 k = 0.0853 0.1477 0.6852 ( 2622 PWs) bands (ev): -30.3423 -30.3423 -11.7799 -11.7799 -11.4238 -11.4238 -11.3114 -11.3114 1.9377 1.9377 2.0044 2.0044 2.1975 2.1975 2.2967 2.2967 3.3683 3.3683 3.7305 3.7305 4.0819 4.0819 4.1526 4.1526 4.4257 4.4257 4.7508 4.7508 5.9486 5.9486 8.4178 8.4178 10.1957 10.1957 11.3795 11.3795 13.1109 13.1109 13.1547 13.1547 14.3792 14.3792 k = 0.0775 0.1343 0.6852 ( 2626 PWs) bands (ev): -30.3424 -30.3424 -11.7798 -11.7798 -11.4238 -11.4238 -11.3111 -11.3111 1.9284 1.9284 2.0060 2.0060 2.2088 2.2088 2.2962 2.2962 3.3565 3.3565 3.7430 3.7430 4.0820 4.0820 4.1404 4.1404 4.4248 4.4248 4.7510 4.7510 5.9362 5.9362 8.3927 8.3927 10.2909 10.2909 11.3804 11.3804 13.1199 13.1199 13.1481 13.1481 14.2357 14.2357 k = 0.0698 0.1208 0.6852 ( 2628 PWs) bands (ev): -30.3424 -30.3424 -11.7798 -11.7798 -11.4237 -11.4237 -11.3108 -11.3108 1.9182 1.9182 2.0083 2.0083 2.2197 2.2197 2.2957 2.2957 3.3448 3.3448 3.7568 3.7568 4.0773 4.0773 4.1330 4.1330 4.4240 4.4240 4.7511 4.7511 5.9254 5.9254 8.3697 8.3697 10.3828 10.3828 11.3859 11.3859 13.1207 13.1207 13.1469 13.1469 14.0784 14.0784 k = 0.0620 0.1074 0.6852 ( 2628 PWs) bands (ev): -30.3425 -30.3425 -11.7797 -11.7797 -11.4237 -11.4237 -11.3106 -11.3106 1.9078 1.9078 2.0109 2.0109 2.2300 2.2300 2.2953 2.2953 3.3337 3.3337 3.7716 3.7716 4.0668 4.0668 4.1310 4.1310 4.4234 4.4234 4.7513 4.7513 5.9159 5.9159 8.3489 8.3489 10.4693 10.4693 11.3974 11.3974 13.1157 13.1157 13.1494 13.1494 13.9191 13.9191 k = 0.0543 0.0940 0.6852 ( 2628 PWs) bands (ev): -30.3425 -30.3425 -11.7797 -11.7797 -11.4236 -11.4236 -11.3104 -11.3104 1.8978 1.8978 2.0135 2.0135 2.2396 2.2396 2.2949 2.2949 3.3233 3.3233 3.7873 3.7873 4.0524 4.0524 4.1326 4.1326 4.4229 4.4229 4.7515 4.7515 5.9077 5.9077 8.3306 8.3306 10.5485 10.5485 11.4160 11.4160 13.1088 13.1088 13.1522 13.1522 13.7637 13.7637 k = 0.0465 0.0806 0.6852 ( 2620 PWs) bands (ev): -30.3425 -30.3425 -11.7796 -11.7796 -11.4236 -11.4236 -11.3101 -11.3101 1.8886 1.8886 2.0160 2.0160 2.2481 2.2481 2.2946 2.2946 3.3139 3.3139 3.8037 3.8037 4.0358 4.0358 4.1359 4.1359 4.4224 4.4224 4.7516 4.7516 5.9007 5.9007 8.3146 8.3146 10.6181 10.6181 11.4426 11.4426 13.1015 13.1015 13.1540 13.1540 13.6163 13.6163 k = 0.0388 0.0671 0.6852 ( 2612 PWs) bands (ev): -30.3425 -30.3425 -11.7796 -11.7796 -11.4235 -11.4235 -11.3099 -11.3099 1.8804 1.8804 2.0182 2.0182 2.2556 2.2556 2.2943 2.2943 3.3056 3.3056 3.8206 3.8206 4.0183 4.0183 4.1396 4.1396 4.4219 4.4219 4.7517 4.7517 5.8949 5.8949 8.3010 8.3010 10.6765 10.6765 11.4767 11.4767 13.0938 13.0938 13.1546 13.1546 13.4807 13.4807 k = 0.0310 0.0537 0.6852 ( 2612 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3098 -11.3098 1.8734 1.8734 2.0201 2.0201 2.2618 2.2618 2.2940 2.2940 3.2986 3.2986 3.8377 3.8377 4.0004 4.0004 4.1432 4.1432 4.4215 4.4215 4.7518 4.7518 5.8902 5.8902 8.2898 8.2898 10.7229 10.7229 11.5164 11.5164 13.0849 13.0849 13.1538 13.1538 13.3622 13.3622 k = 0.0233 0.0403 0.6852 ( 2612 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3097 -11.3097 1.8678 1.8678 2.0216 2.0216 2.2667 2.2667 2.2939 2.2939 3.2931 3.2931 3.8548 3.8548 3.9827 3.9827 4.1462 4.1462 4.4211 4.4211 4.7519 4.7519 5.8866 5.8866 8.2811 8.2811 10.7574 10.7574 11.5576 11.5576 13.0724 13.0724 13.1507 13.1507 13.2686 13.2686 k = 0.0155 0.0269 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3096 -11.3096 1.8637 1.8637 2.0227 2.0227 2.2702 2.2702 2.2938 2.2938 3.2890 3.2890 3.8710 3.8710 3.9660 3.9660 4.1485 4.1485 4.4208 4.4208 4.7520 4.7520 5.8841 5.8841 8.2749 8.2749 10.7808 10.7808 11.5943 11.5943 13.0534 13.0534 13.1433 13.1433 13.2104 13.2104 k = 0.0078 0.0134 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3095 -11.3095 1.8612 1.8612 2.0234 2.0234 2.2723 2.2723 2.2937 2.2937 3.2866 3.2866 3.8846 3.8846 3.9521 3.9521 4.1499 4.1499 4.4206 4.4206 4.7520 4.7520 5.8826 5.8826 8.2712 8.2712 10.7943 10.7943 11.6200 11.6200 13.0319 13.0319 13.1339 13.1339 13.1875 13.1875 k = 0.0000 0.0000 0.6852 ( 2618 PWs) bands (ev): -30.3426 -30.3426 -11.7795 -11.7795 -11.4235 -11.4235 -11.3095 -11.3095 1.8604 1.8604 2.0236 2.0236 2.2730 2.2730 2.2937 2.2937 3.2858 3.2858 3.8906 3.8906 3.9460 3.9460 4.1504 4.1504 4.4206 4.4206 4.7520 4.7520 5.8821 5.8821 8.2699 8.2699 10.7987 10.7987 11.6293 11.6293 13.0222 13.0222 13.1300 13.1300 13.1824 13.1824 k = 0.5000 0.2887 0.6852 ( 2632 PWs) bands (ev): -30.3411 -30.3411 -11.7810 -11.7810 -11.4252 -11.4252 -11.3166 -11.3166 1.7676 1.7676 1.9209 1.9209 2.2785 2.2785 2.2810 2.2810 3.4821 3.4821 3.5998 3.5998 4.2589 4.2589 4.2760 4.2760 4.6112 4.6112 4.7625 4.7625 7.1722 7.1722 7.4296 7.4296 9.4880 9.4880 11.5680 11.5680 12.5779 12.5779 13.1060 13.1060 13.6952 13.6952 k = 0.5000 0.2887 0.6697 ( 2640 PWs) bands (ev): -30.3411 -30.3411 -11.7809 -11.7809 -11.4251 -11.4251 -11.3166 -11.3166 1.7676 1.7676 1.9209 1.9209 2.2784 2.2784 2.2814 2.2814 3.4822 3.4822 3.6000 3.6000 4.2589 4.2589 4.2761 4.2761 4.6108 4.6108 4.7621 4.7621 7.1653 7.1653 7.4253 7.4253 9.4974 9.4974 11.5725 11.5725 12.5716 12.5716 13.1128 13.1128 13.6923 13.6923 k = 0.5000 0.2887 0.6541 ( 2640 PWs) bands (ev): -30.3412 -30.3412 -11.7805 -11.7805 -11.4249 -11.4249 -11.3167 -11.3167 1.7675 1.7675 1.9208 1.9208 2.2784 2.2784 2.2823 2.2823 3.4822 3.4822 3.6004 3.6004 4.2589 4.2589 4.2764 4.2764 4.6097 4.6097 4.7609 4.7609 7.1451 7.1451 7.4127 7.4127 9.5253 9.5253 11.5860 11.5860 12.5538 12.5538 13.1322 13.1322 13.6837 13.6837 k = 0.5000 0.2887 0.6385 ( 2636 PWs) bands (ev): -30.3413 -30.3413 -11.7798 -11.7798 -11.4245 -11.4245 -11.3168 -11.3168 1.7673 1.7673 1.9207 1.9207 2.2785 2.2785 2.2836 2.2836 3.4823 3.4823 3.6011 3.6011 4.2590 4.2590 4.2768 4.2768 4.6077 4.6077 4.7590 4.7590 7.1126 7.1126 7.3919 7.3919 9.5706 9.5706 11.6074 11.6074 12.5274 12.5274 13.1615 13.1615 13.6695 13.6695 k = 0.5000 0.2887 0.6229 ( 2632 PWs) bands (ev): -30.3414 -30.3414 -11.7789 -11.7789 -11.4240 -11.4240 -11.3170 -11.3170 1.7671 1.7671 1.9206 1.9206 2.2788 2.2788 2.2853 2.2853 3.4824 3.4824 3.6021 3.6021 4.2591 4.2591 4.2775 4.2775 4.6050 4.6050 4.7562 4.7562 7.0694 7.0694 7.3634 7.3634 9.6318 9.6318 11.6355 11.6355 12.4957 12.4957 13.1977 13.1977 13.6503 13.6503 k = 0.5000 0.2887 0.6074 ( 2628 PWs) bands (ev): -30.3416 -30.3416 -11.7778 -11.7778 -11.4233 -11.4233 -11.3173 -11.3173 1.7668 1.7668 1.9204 1.9204 2.2793 2.2793 2.2874 2.2874 3.4825 3.4825 3.6033 3.6033 4.2592 4.2592 4.2782 4.2782 4.6015 4.6015 4.7527 4.7527 7.0173 7.0173 7.3277 7.3277 9.7071 9.7071 11.6680 11.6680 12.4621 12.4621 13.2378 13.2378 13.6270 13.6270 k = 0.5000 0.2887 0.5918 ( 2628 PWs) bands (ev): -30.3418 -30.3418 -11.7764 -11.7764 -11.4225 -11.4225 -11.3176 -11.3176 1.7665 1.7665 1.9202 1.9202 2.2800 2.2800 2.2897 2.2897 3.4827 3.4827 3.6048 3.6048 4.2593 4.2593 4.2791 4.2791 4.5974 4.5974 4.7484 4.7484 6.9581 6.9581 7.2854 7.2854 9.7947 9.7947 11.7022 11.7022 12.4299 12.4299 13.2788 13.2788 13.6015 13.6015 k = 0.5000 0.2887 0.5762 ( 2632 PWs) bands (ev): -30.3421 -30.3421 -11.7748 -11.7748 -11.4216 -11.4216 -11.3179 -11.3179 1.7661 1.7661 1.9199 1.9199 2.2809 2.2809 2.2924 2.2924 3.4829 3.4829 3.6066 3.6066 4.2594 4.2594 4.2801 4.2801 4.5925 4.5925 4.7434 4.7434 6.8935 6.8935 7.2374 7.2374 9.8928 9.8928 11.7341 11.7341 12.4025 12.4025 13.3166 13.3166 13.5773 13.5773 k = 0.5000 0.2887 0.5607 ( 2640 PWs) bands (ev): -30.3423 -30.3423 -11.7731 -11.7731 -11.4205 -11.4205 -11.3184 -11.3184 1.7656 1.7656 1.9196 1.9196 2.2820 2.2820 2.2953 2.2953 3.4831 3.4831 3.6086 3.6086 4.2595 4.2595 4.2812 4.2812 4.5869 4.5869 4.7376 4.7376 6.8251 6.8251 7.1843 7.1843 9.9997 9.9997 11.7592 11.7592 12.3831 12.3831 13.3449 13.3449 13.5614 13.5614 k = 0.5000 0.2887 0.5451 ( 2640 PWs) bands (ev): -30.3427 -30.3427 -11.7711 -11.7711 -11.4192 -11.4192 -11.3188 -11.3188 1.7651 1.7651 1.9192 1.9192 2.2832 2.2832 2.2985 2.2985 3.4833 3.4833 3.6108 3.6108 4.2597 4.2597 4.2823 4.2823 4.5808 4.5808 4.7310 4.7310 6.7542 6.7542 7.1271 7.1271 10.1142 10.1142 11.7732 11.7732 12.3744 12.3744 13.3552 13.3552 13.5632 13.5632 k = 0.5000 0.2887 0.5295 ( 2640 PWs) bands (ev): -30.3430 -30.3430 -11.7689 -11.7689 -11.4178 -11.4178 -11.3193 -11.3193 1.7645 1.7645 1.9189 1.9189 2.2845 2.2845 2.3020 2.3020 3.4834 3.4834 3.6133 3.6133 4.2597 4.2597 4.2834 4.2834 4.5741 4.5741 4.7238 4.7238 6.6819 6.6819 7.0663 7.0663 10.2348 10.2348 11.7731 11.7731 12.3766 12.3766 13.3462 13.3462 13.5859 13.5859 k = 0.5000 0.2887 0.5139 ( 2636 PWs) bands (ev): -30.3434 -30.3434 -11.7666 -11.7666 -11.4162 -11.4162 -11.3199 -11.3199 1.7638 1.7638 1.9184 1.9184 2.2860 2.2860 2.3056 2.3056 3.4836 3.4836 3.6160 3.6160 4.2598 4.2598 4.2845 4.2845 4.5668 4.5668 4.7158 4.7158 6.6093 6.6093 7.0028 7.0028 10.3605 10.3605 11.7584 11.7584 12.3871 12.3871 13.3269 13.3269 13.6230 13.6230 k = 0.5000 0.2887 0.4984 ( 2636 PWs) bands (ev): -30.3438 -30.3438 -11.7642 -11.7642 -11.4145 -11.4145 -11.3205 -11.3205 1.7632 1.7632 1.9180 1.9180 2.2876 2.2876 2.3094 2.3094 3.4837 3.4837 3.6189 3.6189 4.2598 4.2598 4.2854 4.2854 4.5592 4.5592 4.7072 4.7072 6.5371 6.5371 6.9372 6.9372 10.4903 10.4903 11.7312 11.7312 12.3999 12.3999 13.3076 13.3076 13.6672 13.6672 k = 0.5000 0.2887 0.4828 ( 2636 PWs) bands (ev): -30.3442 -30.3442 -11.7616 -11.7616 -11.4126 -11.4126 -11.3211 -11.3211 1.7624 1.7624 1.9175 1.9175 2.2892 2.2892 2.3134 2.3134 3.4838 3.4838 3.6219 3.6219 4.2597 4.2597 4.2862 4.2862 4.5512 4.5512 4.6981 4.6981 6.4659 6.4659 6.8701 6.8701 10.6232 10.6232 11.6943 11.6943 12.4086 12.4086 13.2951 13.2951 13.7146 13.7146 k = 0.5000 0.2887 0.4672 ( 2636 PWs) bands (ev): -30.3447 -30.3447 -11.7589 -11.7589 -11.4105 -11.4105 -11.3217 -11.3217 1.7616 1.7616 1.9170 1.9170 2.2909 2.2909 2.3174 2.3174 3.4838 3.4838 3.6251 3.6251 4.2595 4.2595 4.2867 4.2867 4.5429 4.5429 4.6884 4.6884 6.3964 6.3964 6.8021 6.8021 10.7585 10.7585 11.6505 11.6505 12.4073 12.4073 13.2933 13.2933 13.7632 13.7632 k = 0.5000 0.2887 0.4516 ( 2632 PWs) bands (ev): -30.3452 -30.3452 -11.7562 -11.7562 -11.4083 -11.4083 -11.3224 -11.3224 1.7608 1.7608 1.9165 1.9165 2.2926 2.2926 2.3215 2.3215 3.4837 3.4837 3.6285 3.6285 4.2592 4.2592 4.2870 4.2870 4.5344 4.5344 4.6782 4.6782 6.3290 6.3290 6.7336 6.7336 10.8951 10.8951 11.6022 11.6022 12.3930 12.3930 13.3031 13.3031 13.8121 13.8121 k = 0.5000 0.2887 0.4361 ( 2632 PWs) bands (ev): -30.3457 -30.3457 -11.7534 -11.7534 -11.4060 -11.4060 -11.3231 -11.3231 1.7600 1.7600 1.9159 1.9159 2.2944 2.2944 2.3257 2.3257 3.4835 3.4835 3.6320 3.6320 4.2586 4.2586 4.2867 4.2867 4.5260 4.5260 4.6678 4.6678 6.2640 6.2640 6.6651 6.6651 11.0321 11.0321 11.5512 11.5512 12.3654 12.3654 13.3230 13.3230 13.8610 13.8610 k = 0.5000 0.2887 0.4205 ( 2624 PWs) bands (ev): -30.3462 -30.3462 -11.7506 -11.7506 -11.4035 -11.4035 -11.3238 -11.3238 1.7591 1.7591 1.9153 1.9153 2.2961 2.2961 2.3299 2.3299 3.4832 3.4832 3.6357 3.6357 4.2579 4.2579 4.2860 4.2860 4.5176 4.5176 4.6571 4.6571 6.2017 6.2017 6.5970 6.5970 11.1675 11.1675 11.4996 11.4996 12.3265 12.3265 13.3496 13.3496 13.9095 13.9095 k = 0.5000 0.2887 0.4049 ( 2626 PWs) bands (ev): -30.3467 -30.3467 -11.7477 -11.7477 -11.4008 -11.4008 -11.3245 -11.3245 1.7582 1.7582 1.9147 1.9147 2.2978 2.2978 2.3340 2.3340 3.4827 3.4827 3.6394 3.6394 4.2568 4.2568 4.2847 4.2847 4.5096 4.5096 4.6463 4.6463 6.1422 6.1422 6.5295 6.5295 11.2946 11.2946 11.4539 11.4539 12.2796 12.2796 13.3791 13.3791 13.9570 13.9570 k = 0.5000 0.2887 0.3893 ( 2626 PWs) bands (ev): -30.3472 -30.3472 -11.7449 -11.7449 -11.3981 -11.3981 -11.3253 -11.3253 1.7572 1.7572 1.9141 1.9141 2.2995 2.2995 2.3380 2.3380 3.4820 3.4820 3.6432 3.6432 4.2554 4.2554 4.2827 4.2827 4.5020 4.5020 4.6355 4.6355 6.0859 6.0859 6.4631 6.4631 11.3532 11.3532 11.4732 11.4732 12.2282 12.2282 13.4083 13.4083 14.0023 14.0023 k = 0.5000 0.2887 0.3738 ( 2626 PWs) bands (ev): -30.3478 -30.3478 -11.7421 -11.7421 -11.3952 -11.3952 -11.3261 -11.3261 1.7563 1.7563 1.9135 1.9135 2.3011 2.3011 2.3420 2.3420 3.4811 3.4811 3.6471 3.6471 4.2535 4.2535 4.2800 4.2800 4.4950 4.4950 4.6248 4.6248 6.0327 6.0327 6.3980 6.3980 11.3141 11.3141 11.5841 11.5841 12.1773 12.1773 13.4352 13.4352 14.0412 14.0412 k = 0.5000 0.2887 0.3582 ( 2628 PWs) bands (ev): -30.3483 -30.3483 -11.7394 -11.7394 -11.3923 -11.3923 -11.3268 -11.3268 1.7553 1.7553 1.9128 1.9128 2.3027 2.3027 2.3457 2.3457 3.4799 3.4799 3.6510 3.6510 4.2509 4.2509 4.2767 4.2767 4.4888 4.4888 4.6144 4.6144 5.9827 5.9827 6.3343 6.3343 11.2618 11.2618 11.6955 11.6955 12.1350 12.1350 13.4587 13.4587 14.0667 14.0667 k = 0.5000 0.2887 0.3426 ( 2624 PWs) bands (ev): -30.3489 -30.3489 -11.7367 -11.7367 -11.3892 -11.3892 -11.3276 -11.3276 1.7543 1.7543 1.9122 1.9122 2.3042 2.3042 2.3494 2.3494 3.4785 3.4785 3.6550 3.6550 4.2476 4.2476 4.2729 4.2729 4.4835 4.4835 4.6045 4.6045 5.9359 5.9359 6.2724 6.2724 11.2078 11.2078 11.7793 11.7793 12.1190 12.1190 13.4788 13.4788 14.0757 14.0757 k = 0.5000 0.2887 0.3270 ( 2630 PWs) bands (ev): -30.3495 -30.3495 -11.7341 -11.7341 -11.3861 -11.3861 -11.3283 -11.3283 1.7533 1.7533 1.9115 1.9115 2.3055 2.3055 2.3527 2.3527 3.4767 3.4767 3.6589 3.6589 4.2432 4.2432 4.2689 4.2689 4.4792 4.4792 4.5950 4.5950 5.8923 5.8923 6.2123 6.2123 11.1540 11.1540 11.8084 11.8084 12.1551 12.1551 13.4957 13.4957 14.0744 14.0744 k = 0.5000 0.2887 0.3115 ( 2626 PWs) bands (ev): -30.3500 -30.3500 -11.7316 -11.7316 -11.3829 -11.3829 -11.3290 -11.3290 1.7523 1.7523 1.9108 1.9108 2.3068 2.3068 2.3559 2.3559 3.4747 3.4747 3.6629 3.6629 4.2376 4.2376 4.2648 4.2648 4.4759 4.4759 4.5860 4.5860 5.8518 5.8518 6.1542 6.1542 11.1009 11.1009 11.7870 11.7870 12.2389 12.2389 13.5104 13.5104 14.0683 14.0683 k = 0.5000 0.2887 0.2959 ( 2624 PWs) bands (ev): -30.3505 -30.3505 -11.7292 -11.7292 -11.3797 -11.3797 -11.3297 -11.3297 1.7513 1.7513 1.9102 1.9102 2.3079 2.3079 2.3589 2.3589 3.4723 3.4723 3.6668 3.6668 4.2308 4.2308 4.2609 4.2609 4.4735 4.4735 4.5778 4.5778 5.8143 5.8143 6.0982 6.0982 11.0490 11.0490 11.7420 11.7420 12.3431 12.3431 13.5239 13.5239 14.0602 14.0602 k = 0.5000 0.2887 0.2803 ( 2628 PWs) bands (ev): -30.3511 -30.3511 -11.7269 -11.7269 -11.3765 -11.3765 -11.3304 -11.3304 1.7503 1.7503 1.9095 1.9095 2.3089 2.3089 2.3616 2.3616 3.4696 3.4696 3.6707 3.6707 4.2231 4.2231 4.2572 4.2572 4.4721 4.4721 4.5702 4.5702 5.7797 5.7797 6.0445 6.0445 10.9985 10.9985 11.6884 11.6884 12.4519 12.4519 13.5374 13.5374 14.0511 14.0511 k = 0.5000 0.2887 0.2648 ( 2628 PWs) bands (ev): -30.3516 -30.3516 -11.7247 -11.7247 -11.3733 -11.3733 -11.3310 -11.3310 1.7494 1.7494 1.9089 1.9089 2.3097 2.3097 2.3640 2.3640 3.4665 3.4665 3.6745 3.6745 4.2146 4.2146 4.2536 4.2536 4.4714 4.4714 4.5634 4.5634 5.7479 5.7479 5.9932 5.9932 10.9497 10.9497 11.6323 11.6323 12.5585 12.5585 13.5522 13.5522 14.0417 14.0417 k = 0.5000 0.2887 0.2492 ( 2624 PWs) bands (ev): -30.3521 -30.3521 -11.7226 -11.7226 -11.3701 -11.3701 -11.3315 -11.3315 1.7484 1.7484 1.9083 1.9083 2.3105 2.3105 2.3661 2.3661 3.4631 3.4631 3.6782 3.6782 4.2058 4.2058 4.2500 4.2500 4.4715 4.4715 4.5573 4.5573 5.7188 5.7188 5.9442 5.9442 10.9027 10.9027 11.5761 11.5761 12.6594 12.6594 13.5699 13.5699 14.0323 14.0323 k = 0.5000 0.2887 0.2336 ( 2622 PWs) bands (ev): -30.3526 -30.3526 -11.7206 -11.7206 -11.3670 -11.3670 -11.3320 -11.3320 1.7475 1.7475 1.9077 1.9077 2.3110 2.3110 2.3680 2.3680 3.4594 3.4594 3.6818 3.6818 4.1969 4.1969 4.2465 4.2465 4.4721 4.4721 4.5519 4.5519 5.6922 5.6922 5.8978 5.8978 10.8577 10.8577 11.5213 11.5213 12.7520 12.7520 13.5918 13.5918 14.0233 14.0233 k = 0.5000 0.2887 0.2180 ( 2626 PWs) bands (ev): -30.3531 -30.3531 -11.7188 -11.7188 -11.3641 -11.3641 -11.3325 -11.3325 1.7466 1.7466 1.9071 1.9071 2.3115 2.3115 2.3697 2.3697 3.4554 3.4554 3.6852 3.6852 4.1882 4.1882 4.2430 4.2430 4.4732 4.4732 4.5473 4.5473 5.6680 5.6680 5.8540 5.8540 10.8148 10.8148 11.4685 11.4685 12.8343 12.8343 13.6191 13.6191 14.0148 14.0148 k = 0.5000 0.2887 0.2025 ( 2628 PWs) bands (ev): -30.3536 -30.3536 -11.7171 -11.7171 -11.3613 -11.3613 -11.3328 -11.3328 1.7458 1.7458 1.9065 1.9065 2.3119 2.3119 2.3711 2.3711 3.4512 3.4512 3.6885 3.6885 4.1799 4.1799 4.2394 4.2394 4.4746 4.4746 4.5433 4.5433 5.6461 5.6461 5.8129 5.8129 10.7743 10.7743 11.4182 11.4182 12.9049 12.9049 13.6527 13.6527 14.0070 14.0070 k = 0.5000 0.2887 0.1869 ( 2636 PWs) bands (ev): -30.3540 -30.3540 -11.7156 -11.7156 -11.3587 -11.3587 -11.3331 -11.3331 1.7450 1.7450 1.9059 1.9059 2.3121 2.3121 2.3722 2.3722 3.4468 3.4468 3.6917 3.6917 4.1722 4.1722 4.2359 4.2359 4.4762 4.4762 4.5400 4.5400 5.6264 5.6264 5.7744 5.7744 10.7361 10.7361 11.3708 11.3708 12.9632 12.9632 13.6925 13.6925 14.0001 14.0001 k = 0.5000 0.2887 0.1713 ( 2636 PWs) bands (ev): -30.3544 -30.3544 -11.7142 -11.7142 -11.3563 -11.3563 -11.3331 -11.3331 1.7442 1.7442 1.9054 1.9054 2.3122 2.3122 2.3731 2.3731 3.4424 3.4424 3.6946 3.6946 4.1651 4.1651 4.2325 4.2325 4.4780 4.4780 4.5372 4.5372 5.6087 5.6087 5.7387 5.7387 10.7006 10.7006 11.3266 11.3266 13.0095 13.0095 13.7374 13.7374 13.9950 13.9950 k = 0.5000 0.2887 0.1557 ( 2640 PWs) bands (ev): -30.3548 -30.3548 -11.7129 -11.7129 -11.3543 -11.3543 -11.3331 -11.3331 1.7435 1.7435 1.9050 1.9050 2.3122 2.3122 2.3739 2.3739 3.4380 3.4380 3.6974 3.6974 4.1588 4.1588 4.2291 4.2291 4.4799 4.4799 4.5349 4.5349 5.5929 5.5929 5.7058 5.7058 10.6677 10.6677 11.2857 11.2857 13.0450 13.0450 13.7847 13.7847 13.9924 13.9924 k = 0.5000 0.2887 0.1402 ( 2632 PWs) bands (ev): -30.3551 -30.3551 -11.7117 -11.7117 -11.3524 -11.3524 -11.3328 -11.3328 1.7428 1.7428 1.9045 1.9045 2.3122 2.3122 2.3744 2.3744 3.4336 3.4336 3.6999 3.6999 4.1533 4.1533 4.2259 4.2259 4.4817 4.4817 4.5332 4.5332 5.5790 5.5790 5.6758 5.6758 10.6376 10.6376 11.2484 11.2484 13.0716 13.0716 13.8308 13.8308 13.9941 13.9941 k = 0.5000 0.2887 0.1246 ( 2632 PWs) bands (ev): -30.3554 -30.3554 -11.7106 -11.7106 -11.3509 -11.3509 -11.3324 -11.3324 1.7422 1.7422 1.9041 1.9041 2.3121 2.3121 2.3749 2.3749 3.4294 3.4294 3.7022 3.7022 4.1485 4.1485 4.2228 4.2228 4.4835 4.4835 4.5318 4.5318 5.5669 5.5669 5.6487 5.6487 10.6104 10.6104 11.2147 11.2147 13.0911 13.0911 13.8697 13.8697 14.0036 14.0036 k = 0.5000 0.2887 0.1090 ( 2628 PWs) bands (ev): -30.3557 -30.3557 -11.7097 -11.7097 -11.3497 -11.3497 -11.3319 -11.3319 1.7417 1.7417 1.9038 1.9038 2.3120 2.3120 2.3752 2.3752 3.4254 3.4254 3.7043 3.7043 4.1445 4.1445 4.2199 4.2199 4.4852 4.4852 4.5307 4.5307 5.5565 5.5565 5.6245 5.6245 10.5862 10.5862 11.1848 11.1848 13.1051 13.1051 13.8958 13.8958 14.0246 14.0246 k = 0.5000 0.2887 0.0934 ( 2636 PWs) bands (ev): -30.3560 -30.3560 -11.7090 -11.7090 -11.3488 -11.3488 -11.3313 -11.3313 1.7412 1.7412 1.9034 1.9034 2.3118 2.3118 2.3754 2.3754 3.4218 3.4218 3.7060 3.7060 4.1412 4.1412 4.2173 4.2173 4.4867 4.4867 4.5300 4.5300 5.5478 5.5478 5.6033 5.6033 10.5651 10.5651 11.1587 11.1587 13.1150 13.1150 13.9089 13.9089 14.0553 14.0553 k = 0.5000 0.2887 0.0779 ( 2636 PWs) bands (ev): -30.3562 -30.3562 -11.7083 -11.7083 -11.3482 -11.3482 -11.3307 -11.3307 1.7408 1.7408 1.9032 1.9032 2.3117 2.3117 2.3755 2.3755 3.4186 3.4186 3.7076 3.7076 4.1386 4.1386 4.2150 4.2150 4.4880 4.4880 4.5294 4.5294 5.5408 5.5408 5.5850 5.5850 10.5471 10.5471 11.1365 11.1365 13.1219 13.1219 13.9142 13.9142 14.0893 14.0893 k = 0.5000 0.2887 0.0623 ( 2638 PWs) bands (ev): -30.3564 -30.3564 -11.7078 -11.7078 -11.3477 -11.3477 -11.3301 -11.3301 1.7405 1.7405 1.9029 1.9029 2.3115 2.3115 2.3756 2.3756 3.4158 3.4158 3.7089 3.7089 4.1366 4.1366 4.2131 4.2131 4.4891 4.4891 4.5291 4.5291 5.5353 5.5353 5.5697 5.5697 10.5322 10.5322 11.1182 11.1182 13.1267 13.1267 13.9160 13.9160 14.1211 14.1211 k = 0.5000 0.2887 0.0467 ( 2646 PWs) bands (ev): -30.3565 -30.3565 -11.7074 -11.7074 -11.3474 -11.3474 -11.3296 -11.3296 1.7402 1.7402 1.9028 1.9028 2.3114 2.3114 2.3756 2.3756 3.4136 3.4136 3.7098 3.7098 4.1351 4.1351 4.2115 4.2115 4.4900 4.4900 4.5288 4.5288 5.5316 5.5316 5.5573 5.5573 10.5207 10.5207 11.1040 11.1040 13.1298 13.1298 13.9162 13.9162 14.1478 14.1478 k = 0.5000 0.2887 0.0311 ( 2644 PWs) bands (ev): -30.3566 -30.3566 -11.7071 -11.7071 -11.3472 -11.3472 -11.3292 -11.3292 1.7400 1.7400 1.9026 1.9026 2.3113 2.3113 2.3756 2.3756 3.4121 3.4121 3.7105 3.7105 4.1341 4.1341 4.2104 4.2104 4.4906 4.4906 4.5287 4.5287 5.5295 5.5295 5.5479 5.5479 10.5124 10.5124 11.0938 11.0938 13.1318 13.1318 13.9160 13.9160 14.1678 14.1678 k = 0.5000 0.2887 0.0156 ( 2644 PWs) bands (ev): -30.3567 -30.3567 -11.7069 -11.7069 -11.3471 -11.3471 -11.3290 -11.3290 1.7399 1.7399 1.9026 1.9026 2.3112 2.3112 2.3756 2.3756 3.4111 3.4111 3.7110 3.7110 4.1335 4.1335 4.2097 4.2097 4.4910 4.4910 4.5286 4.5286 5.5288 5.5288 5.5418 5.5418 10.5074 10.5074 11.0877 11.0877 13.1329 13.1329 13.9157 13.9157 14.1801 14.1801 k = 0.5000 0.2887-0.0000 ( 2644 PWs) bands (ev): -30.3567 -30.3567 -11.7068 -11.7068 -11.3470 -11.3470 -11.3289 -11.3289 1.7399 1.7399 1.9025 1.9025 2.3112 2.3112 2.3756 2.3756 3.4108 3.4108 3.7111 3.7111 4.1333 4.1333 4.2095 4.2095 4.4911 4.4911 4.5286 4.5286 5.5288 5.5288 5.5395 5.5395 10.5057 10.5057 11.0856 11.0856 13.1332 13.1332 13.9156 13.9156 14.1843 14.1843 k = 0.3333 0.5774-0.0000 ( 2622 PWs) bands (ev): -30.3565 -30.3565 -11.7063 -11.7063 -11.3416 -11.3416 -11.3349 -11.3349 1.7481 1.7481 1.7675 1.7675 2.2683 2.2683 2.4094 2.4094 3.1935 3.1935 3.8439 3.8439 4.1729 4.1729 4.2512 4.2512 4.4480 4.4480 4.8702 4.8702 5.7422 5.7422 5.9188 5.9188 8.3261 8.3261 12.2156 12.2156 13.4326 13.4326 13.7109 13.7109 14.4969 14.4970 k = 0.3333 0.5774 0.0156 ( 2628 PWs) bands (ev): -30.3565 -30.3565 -11.7064 -11.7064 -11.3416 -11.3416 -11.3351 -11.3351 1.7481 1.7481 1.7676 1.7676 2.2683 2.2683 2.4095 2.4095 3.1938 3.1938 3.8436 3.8436 4.1730 4.1730 4.2516 4.2516 4.4480 4.4480 4.8699 4.8699 5.7435 5.7435 5.9198 5.9198 8.3283 8.3283 12.2169 12.2169 13.4325 13.4325 13.7106 13.7106 14.4939 14.4939 k = 0.3333 0.5774 0.0311 ( 2631 PWs) bands (ev): -30.3564 -30.3564 -11.7066 -11.7066 -11.3415 -11.3415 -11.3356 -11.3356 1.7482 1.7482 1.7677 1.7677 2.2683 2.2683 2.4096 2.4096 3.1947 3.1947 3.8426 3.8426 4.1733 4.1733 4.2530 4.2530 4.4478 4.4478 4.8693 4.8693 5.7472 5.7472 5.9228 5.9228 8.3348 8.3348 12.2209 12.2209 13.4324 13.4324 13.7098 13.7098 14.4845 14.4849 k = 0.3333 0.5774 0.0467 ( 2637 PWs) bands (ev): -30.3563 -30.3563 -11.7069 -11.7069 -11.3414 -11.3414 -11.3364 -11.3364 1.7483 1.7483 1.7680 1.7680 2.2682 2.2682 2.4097 2.4097 3.1962 3.1962 3.8411 3.8411 4.1739 4.1739 4.2552 4.2552 4.4476 4.4476 4.8683 4.8683 5.7535 5.7535 5.9278 5.9278 8.3457 8.3457 12.2274 12.2274 13.4320 13.4320 13.7082 13.7082 14.4666 14.4681 k = 0.3333 0.5774 0.0623 ( 2643 PWs) bands (ev): -30.3562 -30.3562 -11.7073 -11.7073 -11.3412 -11.3412 -11.3374 -11.3374 1.7485 1.7485 1.7683 1.7683 2.2682 2.2682 2.4099 2.4099 3.1982 3.1982 3.8390 3.8390 4.1746 4.1746 4.2584 4.2584 4.4473 4.4473 4.8669 4.8669 5.7623 5.7623 5.9348 5.9348 8.3609 8.3609 12.2365 12.2365 13.4313 13.4313 13.7056 13.7056 14.4431 14.4439 k = 0.3333 0.5774 0.0779 ( 2643 PWs) bands (ev): -30.3560 -30.3560 -11.7079 -11.7079 -11.3409 -11.3409 -11.3388 -11.3388 1.7487 1.7487 1.7688 1.7688 2.2681 2.2681 2.4101 2.4101 3.2007 3.2007 3.8363 3.8363 4.1756 4.1756 4.2624 4.2624 4.4469 4.4469 4.8652 4.8652 5.7736 5.7736 5.9438 5.9438 8.3803 8.3803 12.2482 12.2482 13.4301 13.4301 13.7018 13.7018 14.4135 14.4136 k = 0.3333 0.5774 0.0934 ( 2646 PWs) bands (ev): -30.3558 -30.3558 -11.7086 -11.7086 -11.3406 -11.3406 -11.3404 -11.3404 1.7490 1.7490 1.7694 1.7694 2.2681 2.2681 2.4103 2.4103 3.2038 3.2038 3.8331 3.8331 4.1768 4.1768 4.2674 4.2674 4.4464 4.4464 4.8632 4.8632 5.7874 5.7874 5.9548 5.9548 8.4039 8.4039 12.2625 12.2625 13.4279 13.4279 13.6962 13.6962 14.3782 14.3782 k = 0.3333 0.5774 0.1090 ( 2646 PWs) bands (ev): -30.3556 -30.3556 -11.7093 -11.7093 -11.3423 -11.3423 -11.3403 -11.3403 1.7493 1.7493 1.7700 1.7700 2.2679 2.2679 2.4105 2.4105 3.2072 3.2072 3.8293 3.8293 4.1782 4.1782 4.2734 4.2734 4.4459 4.4459 4.8608 4.8608 5.8037 5.8037 5.9679 5.9679 8.4316 8.4316 12.2792 12.2792 13.4244 13.4244 13.6880 13.6880 14.3381 14.3381 k = 0.3333 0.5774 0.1246 ( 2646 PWs) bands (ev): -30.3553 -30.3553 -11.7103 -11.7103 -11.3444 -11.3444 -11.3398 -11.3398 1.7497 1.7497 1.7707 1.7707 2.2678 2.2678 2.4106 2.4106 3.2111 3.2111 3.8251 3.8251 4.1797 4.1797 4.2803 4.2803 4.4455 4.4455 4.8582 4.8582 5.8226 5.8226 5.9831 5.9831 8.4632 8.4632 12.2983 12.2983 13.4189 13.4189 13.6764 13.6764 14.2938 14.2938 k = 0.3333 0.5774 0.1402 ( 2640 PWs) bands (ev): -30.3549 -30.3549 -11.7113 -11.7113 -11.3467 -11.3467 -11.3394 -11.3394 1.7502 1.7502 1.7716 1.7716 2.2676 2.2676 2.4106 2.4106 3.2153 3.2153 3.8204 3.8204 4.1815 4.1815 4.2882 4.2882 4.4450 4.4450 4.8554 4.8554 5.8440 5.8440 6.0005 6.0005 8.4986 8.4986 12.3198 12.3198 13.4106 13.4106 13.6602 13.6602 14.2464 14.2464 k = 0.3333 0.5774 0.1557 ( 2640 PWs) bands (ev): -30.3546 -30.3546 -11.7125 -11.7125 -11.3492 -11.3492 -11.3388 -11.3388 1.7506 1.7506 1.7724 1.7724 2.2673 2.2673 2.4105 2.4105 3.2198 3.2198 3.8154 3.8154 4.1834 4.1834 4.2970 4.2970 4.4446 4.4446 4.8524 4.8524 5.8680 5.8680 6.0200 6.0200 8.5376 8.5376 12.3436 12.3436 13.3985 13.3985 13.6380 13.6380 14.1972 14.1972 k = 0.3333 0.5774 0.1713 ( 2640 PWs) bands (ev): -30.3542 -30.3542 -11.7138 -11.7138 -11.3520 -11.3520 -11.3383 -11.3383 1.7512 1.7512 1.7734 1.7734 2.2670 2.2670 2.4102 2.4102 3.2246 3.2246 3.8099 3.8099 4.1854 4.1854 4.3068 4.3068 4.4443 4.4443 4.8493 4.8493 5.8945 5.8945 6.0417 6.0417 8.5802 8.5802 12.3695 12.3695 13.3813 13.3813 13.6085 13.6085 14.1477 14.1477 k = 0.3333 0.5774 0.1869 ( 2649 PWs) bands (ev): -30.3538 -30.3538 -11.7152 -11.7152 -11.3549 -11.3549 -11.3377 -11.3377 1.7517 1.7517 1.7744 1.7744 2.2665 2.2665 2.4097 2.4097 3.2295 3.2295 3.8042 3.8042 4.1875 4.1875 4.3176 4.3176 4.4442 4.4442 4.8461 4.8461 5.9237 5.9237 6.0657 6.0657 8.6262 8.6262 12.3975 12.3975 13.3572 13.3572 13.5703 13.5703 14.0997 14.0997 k = 0.3333 0.5774 0.2025 ( 2655 PWs) bands (ev): -30.3534 -30.3534 -11.7168 -11.7168 -11.3579 -11.3579 -11.3370 -11.3370 1.7523 1.7523 1.7755 1.7755 2.2660 2.2660 2.4090 2.4090 3.2344 3.2344 3.7981 3.7981 4.1896 4.1896 4.3292 4.3292 4.4442 4.4442 4.8429 4.8429 5.9554 5.9554 6.0920 6.0920 8.6753 8.6753 12.4274 12.4274 13.3247 13.3247 13.5224 13.5224 14.0552 14.0552 k = 0.3333 0.5774 0.2180 ( 2646 PWs) bands (ev): -30.3529 -30.3529 -11.7185 -11.7185 -11.3610 -11.3610 -11.3363 -11.3363 1.7530 1.7530 1.7766 1.7766 2.2654 2.2654 2.4081 2.4081 3.2395 3.2395 3.7918 3.7918 4.1918 4.1918 4.3418 4.3418 4.4445 4.4445 4.8396 4.8396 5.9898 5.9898 6.1206 6.1206 8.7273 8.7273 12.4592 12.4592 13.2822 13.2822 13.4647 13.4647 14.0161 14.0161 k = 0.3333 0.5774 0.2336 ( 2634 PWs) bands (ev): -30.3524 -30.3524 -11.7203 -11.7203 -11.3642 -11.3642 -11.3356 -11.3356 1.7536 1.7536 1.7778 1.7778 2.2647 2.2647 2.4069 2.4069 3.2445 3.2445 3.7853 3.7853 4.1940 4.1940 4.3553 4.3553 4.4450 4.4450 4.8364 4.8364 6.0269 6.0269 6.1517 6.1517 8.7822 8.7822 12.4926 12.4926 13.2285 13.2285 13.3973 13.3973 13.9836 13.9836 k = 0.3333 0.5774 0.2492 ( 2634 PWs) bands (ev): -30.3519 -30.3519 -11.7222 -11.7222 -11.3675 -11.3675 -11.3348 -11.3348 1.7543 1.7543 1.7790 1.7790 2.2639 2.2639 2.4054 2.4054 3.2495 3.2495 3.7786 3.7786 4.1962 4.1962 4.3695 4.3695 4.4459 4.4459 4.8331 4.8331 6.0666 6.0666 6.1852 6.1852 8.8395 8.8395 12.5272 12.5272 13.1632 13.1632 13.3211 13.3211 13.9584 13.9584 k = 0.3333 0.5774 0.2648 ( 2640 PWs) bands (ev): -30.3514 -30.3514 -11.7243 -11.7243 -11.3709 -11.3709 -11.3341 -11.3341 1.7551 1.7551 1.7802 1.7802 2.2630 2.2630 2.4036 2.4036 3.2543 3.2543 3.7717 3.7717 4.1982 4.1982 4.3845 4.3845 4.4471 4.4471 4.8300 4.8300 6.1091 6.1091 6.2212 6.2212 8.8992 8.8992 12.5627 12.5627 13.0867 13.0867 13.2373 13.2373 13.9405 13.9405 k = 0.3333 0.5774 0.2803 ( 2646 PWs) bands (ev): -30.3509 -30.3509 -11.7266 -11.7266 -11.3743 -11.3743 -11.3333 -11.3333 1.7558 1.7558 1.7814 1.7814 2.2619 2.2619 2.4015 2.4015 3.2591 3.2591 3.7647 3.7647 4.2001 4.2001 4.4001 4.4001 4.4486 4.4486 4.8269 4.8269 6.1542 6.1542 6.2598 6.2598 8.9609 8.9609 12.5983 12.5983 12.9998 12.9998 13.1475 13.1475 13.9291 13.9291 k = 0.3333 0.5774 0.2959 ( 2640 PWs) bands (ev): -30.3504 -30.3504 -11.7289 -11.7289 -11.3776 -11.3776 -11.3325 -11.3325 1.7566 1.7566 1.7827 1.7827 2.2608 2.2608 2.3992 2.3992 3.2636 3.2636 3.7577 3.7577 4.2018 4.2018 4.4163 4.4163 4.4507 4.4507 4.8239 4.8239 6.2020 6.2020 6.3009 6.3009 9.0245 9.0245 12.6323 12.6323 12.9040 12.9040 13.0543 13.0543 13.9234 13.9234 k = 0.3333 0.5774 0.3115 ( 2631 PWs) bands (ev): -30.3498 -30.3498 -11.7313 -11.7313 -11.3809 -11.3809 -11.3316 -11.3316 1.7574 1.7574 1.7839 1.7839 2.2596 2.2596 2.3965 2.3965 3.2679 3.2679 3.7505 3.7505 4.2032 4.2032 4.4330 4.4330 4.4531 4.4531 4.8211 4.8211 6.2525 6.2525 6.3447 6.3447 9.0895 9.0895 12.6601 12.6601 12.8004 12.8004 12.9629 12.9629 13.9223 13.9223 k = 0.3333 0.5774 0.3270 ( 2643 PWs) bands (ev): -30.3493 -30.3493 -11.7338 -11.7338 -11.3842 -11.3842 -11.3308 -11.3308 1.7581 1.7581 1.7852 1.7852 2.2583 2.2583 2.3935 2.3935 3.2720 3.2720 3.7434 3.7434 4.2044 4.2044 4.4500 4.4500 4.4560 4.4560 4.8184 4.8184 6.3057 6.3057 6.3912 6.3912 9.1557 9.1557 12.6675 12.6675 12.6901 12.6901 12.8882 12.8882 13.9250 13.9250 k = 0.3333 0.5774 0.3426 ( 2637 PWs) bands (ev): -30.3487 -30.3487 -11.7364 -11.7364 -11.3874 -11.3874 -11.3300 -11.3300 1.7589 1.7589 1.7864 1.7864 2.2569 2.2569 2.3903 2.3903 3.2759 3.2759 3.7363 3.7363 4.2053 4.2053 4.4593 4.4593 4.4673 4.4673 4.8158 4.8158 6.3615 6.3615 6.4402 6.4402 9.2229 9.2229 12.5745 12.5745 12.6256 12.6256 12.8597 12.8597 13.9307 13.9307 k = 0.3333 0.5774 0.3582 ( 2637 PWs) bands (ev): -30.3482 -30.3482 -11.7391 -11.7391 -11.3905 -11.3905 -11.3291 -11.3291 1.7597 1.7597 1.7877 1.7877 2.2554 2.2554 2.3869 2.3869 3.2795 3.2795 3.7292 3.7292 4.2060 4.2060 4.4630 4.4630 4.4847 4.4847 4.8134 4.8134 6.4199 6.4199 6.4919 6.4919 9.2906 9.2906 12.4544 12.4544 12.5372 12.5372 12.8753 12.8753 13.9387 13.9387 k = 0.3333 0.5774 0.3738 ( 2634 PWs) bands (ev): -30.3476 -30.3476 -11.7418 -11.7418 -11.3935 -11.3935 -11.3283 -11.3283 1.7605 1.7605 1.7889 1.7889 2.2539 2.2539 2.3833 2.3833 3.2828 3.2828 3.7222 3.7222 4.2063 4.2063 4.4670 4.4670 4.5021 4.5021 4.8111 4.8111 6.4808 6.4808 6.5462 6.5462 9.3586 9.3586 12.3307 12.3307 12.4285 12.4285 12.9091 12.9091 13.9486 13.9486 k = 0.3333 0.5774 0.3893 ( 2640 PWs) bands (ev): -30.3471 -30.3471 -11.7447 -11.7447 -11.3965 -11.3965 -11.3275 -11.3275 1.7612 1.7612 1.7901 1.7901 2.2523 2.2523 2.3795 2.3795 3.2859 3.2859 3.7152 3.7152 4.2063 4.2063 4.4714 4.4714 4.5194 4.5194 4.8090 4.8090 6.5440 6.5440 6.6030 6.6030 9.4264 9.4264 12.2043 12.2043 12.3116 12.3116 12.9496 12.9496 13.9600 13.9600 k = 0.3333 0.5774 0.4049 ( 2640 PWs) bands (ev): -30.3465 -30.3465 -11.7475 -11.7475 -11.3993 -11.3993 -11.3267 -11.3267 1.7620 1.7620 1.7913 1.7913 2.2506 2.2506 2.3755 2.3755 3.2888 3.2888 3.7085 3.7085 4.2061 4.2061 4.4760 4.4760 4.5364 4.5364 4.8071 4.8071 6.6095 6.6095 6.6621 6.6621 9.4936 9.4936 12.0759 12.0759 12.1907 12.1907 12.9932 12.9932 13.9724 13.9724 k = 0.3333 0.5774 0.4205 ( 2640 PWs) bands (ev): -30.3460 -30.3460 -11.7503 -11.7503 -11.4019 -11.4019 -11.3259 -11.3259 1.7627 1.7627 1.7925 1.7925 2.2490 2.2490 2.3715 2.3715 3.2914 3.2914 3.7019 3.7019 4.2056 4.2056 4.4809 4.4809 4.5531 4.5531 4.8053 4.8053 6.6770 6.6770 6.7235 6.7235 9.5597 9.5597 11.9462 11.9462 12.0678 12.0678 13.0383 13.0383 13.9857 13.9857 k = 0.3333 0.5774 0.4361 ( 2628 PWs) bands (ev): -30.3455 -30.3455 -11.7531 -11.7531 -11.4044 -11.4044 -11.3250 -11.3250 1.7635 1.7635 1.7936 1.7936 2.2473 2.2473 2.3674 2.3674 3.2938 3.2938 3.6955 3.6955 4.2049 4.2049 4.4859 4.4859 4.5694 4.5694 4.8037 4.8037 6.7464 6.7464 6.7870 6.7870 9.6244 9.6244 11.8160 11.8160 11.9443 11.9443 13.0843 13.0843 13.9996 13.9996 k = 0.3333 0.5774 0.4516 ( 2628 PWs) bands (ev): -30.3450 -30.3450 -11.7559 -11.7559 -11.4068 -11.4068 -11.3243 -11.3243 1.7641 1.7641 1.7946 1.7946 2.2456 2.2456 2.3633 2.3633 3.2959 3.2959 3.6893 3.6893 4.2040 4.2040 4.4909 4.4909 4.5851 4.5851 4.8022 4.8022 6.8173 6.8173 6.8523 6.8523 9.6871 9.6871 11.6861 11.6861 11.8213 11.8213 13.1304 13.1304 14.0138 14.0138 k = 0.3333 0.5774 0.4672 ( 2628 PWs) bands (ev): -30.3445 -30.3445 -11.7586 -11.7586 -11.4090 -11.4090 -11.3236 -11.3236 1.7648 1.7648 1.7957 1.7957 2.2439 2.2439 2.3593 2.3593 3.2979 3.2979 3.6834 3.6834 4.2029 4.2029 4.4960 4.4960 4.6001 4.6001 4.8009 4.8009 6.8895 6.8895 6.9192 6.9192 9.7471 9.7471 11.5570 11.5570 11.6998 11.6998 13.1765 13.1765 14.0282 14.0282 k = 0.3333 0.5774 0.4828 ( 2634 PWs) bands (ev): -30.3440 -30.3440 -11.7613 -11.7613 -11.4111 -11.4111 -11.3229 -11.3229 1.7654 1.7654 1.7966 1.7966 2.2423 2.2423 2.3553 2.3553 3.2996 3.2996 3.6778 3.6778 4.2018 4.2018 4.5009 4.5009 4.6145 4.6145 4.7997 4.7997 6.9626 6.9626 6.9871 6.9871 9.8039 9.8039 11.4296 11.4296 11.5808 11.5808 13.2220 13.2220 14.0426 14.0426 k = 0.3333 0.5774 0.4984 ( 2640 PWs) bands (ev): -30.3436 -30.3436 -11.7639 -11.7639 -11.4130 -11.4130 -11.3222 -11.3222 1.7660 1.7660 1.7975 1.7975 2.2407 2.2407 2.3514 2.3514 3.3011 3.3011 3.6724 3.6724 4.2006 4.2006 4.5058 4.5058 4.6280 4.6280 4.7986 4.7986 7.0361 7.0361 7.0558 7.0558 9.8568 9.8568 11.3047 11.3047 11.4655 11.4655 13.2667 13.2667 14.0568 14.0568 k = 0.3333 0.5774 0.5139 ( 2640 PWs) bands (ev): -30.3432 -30.3432 -11.7664 -11.7664 -11.4148 -11.4148 -11.3216 -11.3216 1.7665 1.7665 1.7984 1.7984 2.2392 2.2392 2.3476 2.3476 3.3025 3.3025 3.6674 3.6674 4.1993 4.1993 4.5105 4.5105 4.6406 4.6406 4.7976 4.7976 7.1094 7.1094 7.1247 7.1247 9.9049 9.9049 11.1831 11.1831 11.3552 11.3552 13.3103 13.3103 14.0707 14.0707 k = 0.3333 0.5774 0.5295 ( 2655 PWs) bands (ev): -30.3428 -30.3428 -11.7687 -11.7687 -11.4164 -11.4164 -11.3211 -11.3211 1.7670 1.7670 1.7992 1.7992 2.2377 2.2377 2.3441 2.3441 3.3037 3.3037 3.6628 3.6628 4.1980 4.1980 4.5149 4.5149 4.6523 4.6523 4.7968 4.7968 7.1819 7.1819 7.1930 7.1930 9.9476 9.9476 11.0658 11.0658 11.2512 11.2512 13.3523 13.3523 14.0841 14.0841 k = 0.3333 0.5774 0.5451 ( 2655 PWs) bands (ev): -30.3425 -30.3425 -11.7709 -11.7709 -11.4178 -11.4178 -11.3206 -11.3206 1.7675 1.7675 1.7999 1.7999 2.2363 2.2363 2.3407 2.3407 3.3048 3.3048 3.6585 3.6585 4.1968 4.1968 4.5190 4.5190 4.6630 4.6630 4.7961 4.7961 7.2529 7.2529 7.2601 7.2601 9.9838 9.9838 10.9537 10.9537 11.1550 11.1550 13.3924 13.3924 14.0969 14.0969 k = 0.3333 0.5774 0.5607 ( 2655 PWs) bands (ev): -30.3422 -30.3422 -11.7729 -11.7729 -11.4191 -11.4191 -11.3201 -11.3201 1.7679 1.7679 1.8006 1.8006 2.2351 2.2351 2.3377 2.3377 3.3057 3.3057 3.6546 3.6546 4.1956 4.1956 4.5228 4.5228 4.6727 4.6727 4.7955 4.7955 7.3214 7.3214 7.3251 7.3251 10.0127 10.0127 10.8479 10.8479 11.0680 11.0680 13.4301 13.4301 14.1090 14.1090 k = 0.3333 0.5774 0.5762 ( 2658 PWs) bands (ev): -30.3419 -30.3419 -11.7747 -11.7747 -11.4202 -11.4202 -11.3197 -11.3197 1.7683 1.7683 1.8011 1.8011 2.2339 2.2339 2.3349 2.3349 3.3065 3.3065 3.6512 3.6512 4.1945 4.1945 4.5262 4.5262 4.6813 4.6813 4.7950 4.7950 7.3863 7.3863 7.3869 7.3869 10.0339 10.0339 10.7497 10.7497 10.9919 10.9919 13.4651 13.4651 14.1201 14.1201 k = 0.3333 0.5774 0.5918 ( 2655 PWs) bands (ev): -30.3416 -30.3416 -11.7763 -11.7763 -11.4212 -11.4212 -11.3193 -11.3193 1.7686 1.7686 1.8016 1.8016 2.2329 2.2329 2.3324 2.3324 3.3072 3.3072 3.6482 3.6482 4.1935 4.1935 4.5293 4.5293 4.6889 4.6889 4.7945 4.7945 7.4444 7.4444 7.4467 7.4467 10.0469 10.0469 10.6604 10.6604 10.9276 10.9276 13.4967 13.4967 14.1301 14.1301 k = 0.3333 0.5774 0.6074 ( 2646 PWs) bands (ev): -30.3414 -30.3414 -11.7776 -11.7776 -11.4220 -11.4220 -11.3190 -11.3190 1.7689 1.7689 1.8021 1.8021 2.2321 2.2321 2.3303 2.3303 3.3077 3.3077 3.6456 3.6456 4.1926 4.1926 4.5319 4.5319 4.6953 4.6953 4.7942 4.7942 7.4964 7.4964 7.5010 7.5010 10.0525 10.0525 10.5813 10.5813 10.8759 10.8759 13.5247 13.5247 14.1389 14.1389 k = 0.3333 0.5774 0.6229 ( 2646 PWs) bands (ev): -30.3412 -30.3412 -11.7787 -11.7787 -11.4226 -11.4226 -11.3187 -11.3187 1.7691 1.7691 1.8025 1.8025 2.2313 2.2313 2.3286 2.3286 3.3082 3.3082 3.6435 3.6435 4.1918 4.1918 4.5340 4.5340 4.7006 4.7006 4.7939 4.7939 7.5414 7.5414 7.5481 7.5481 10.0519 10.0519 10.5139 10.5139 10.8363 10.8363 13.5483 13.5483 14.1464 14.1464 k = 0.3333 0.5774 0.6385 ( 2652 PWs) bands (ev): -30.3411 -30.3411 -11.7797 -11.7797 -11.4232 -11.4232 -11.3185 -11.3185 1.7693 1.7693 1.8027 1.8027 2.2307 2.2307 2.3272 2.3272 3.3085 3.3085 3.6418 3.6418 4.1912 4.1912 4.5357 4.5357 4.7047 4.7047 4.7937 4.7937 7.5782 7.5782 7.5865 7.5865 10.0475 10.0475 10.4597 10.4597 10.8079 10.8079 13.5672 13.5672 14.1523 14.1523 k = 0.3333 0.5774 0.6541 ( 2652 PWs) bands (ev): -30.3410 -30.3410 -11.7803 -11.7803 -11.4235 -11.4235 -11.3184 -11.3184 1.7694 1.7694 1.8029 1.8029 2.2303 2.2303 2.3262 2.3262 3.3087 3.3087 3.6406 3.6406 4.1908 4.1908 4.5370 4.5370 4.7076 4.7076 4.7936 4.7936 7.6055 7.6055 7.6150 7.6150 10.0418 10.0418 10.4198 10.4198 10.7892 10.7892 13.5811 13.5811 14.1567 14.1567 k = 0.3333 0.5774 0.6697 ( 2652 PWs) bands (ev): -30.3409 -30.3409 -11.7807 -11.7807 -11.4237 -11.4237 -11.3183 -11.3183 1.7695 1.7695 1.8030 1.8030 2.2301 2.2301 2.3255 2.3255 3.3089 3.3089 3.6399 3.6399 4.1905 4.1905 4.5377 4.5377 4.7094 4.7094 4.7935 4.7935 7.6224 7.6224 7.6326 7.6326 10.0372 10.0372 10.3954 10.3954 10.7787 10.7787 13.5895 13.5895 14.1593 14.1593 k = 0.3333 0.5774 0.6852 ( 2646 PWs) bands (ev): -30.3409 -30.3409 -11.7808 -11.7808 -11.4238 -11.4238 -11.3182 -11.3182 1.7695 1.7695 1.8031 1.8031 2.2300 2.2300 2.3253 2.3253 3.3089 3.3089 3.6396 3.6396 4.1904 4.1904 4.5380 4.5380 4.7100 4.7100 4.7934 4.7934 7.6281 7.6281 7.6385 7.6385 10.0355 10.0355 10.3872 10.3872 10.7754 10.7754 13.5923 13.5923 14.1602 14.1602 Writing output data file CaHg2.save init_run : 0.31s CPU 0.51s WALL ( 1 calls) electrons : 173.45s CPU 177.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 173.45s CPU 177.40s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 347 calls) cegterg : 163.90s CPU 166.74s WALL ( 876 calls) Called by sum_band: Called by *egterg: h_psi : 76.46s CPU 78.16s WALL ( 14607 calls) s_psi : 4.64s CPU 4.93s WALL ( 14607 calls) g_psi : 0.20s CPU 0.24s WALL ( 13384 calls) cdiaghg : 73.18s CPU 73.65s WALL ( 13731 calls) cegterg:over : 5.64s CPU 5.86s WALL ( 13384 calls) cegterg:upda : 3.88s CPU 4.12s WALL ( 13384 calls) cegterg:last : 2.29s CPU 2.47s WALL ( 2264 calls) cdiaghg:chol : 4.02s CPU 3.87s WALL ( 13731 calls) cdiaghg:inve : 2.39s CPU 2.33s WALL ( 13731 calls) cdiaghg:para : 4.01s CPU 4.09s WALL ( 27462 calls) Called by h_psi: h_psi:vloc : 65.71s CPU 67.14s WALL ( 14607 calls) h_psi:vnl : 10.56s CPU 10.81s WALL ( 14607 calls) add_vuspsi : 5.90s CPU 5.88s WALL ( 14607 calls) General routines calbec : 4.60s CPU 4.89s WALL ( 14607 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 59.06s CPU 60.31s WALL ( 1186244 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.13s WALL ( 694 calls) Parallel routines fft_scatter : 27.96s CPU 28.59s WALL ( 1186267 calls) PWSCF : 3m 5.44s CPU 3m40.38s WALL This run was terminated on: 16:44: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=