Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 6:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CuBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 22 6 1145 846 132 Max 28 23 7 1151 865 139 Sum 979 817 241 41313 30717 4915 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 641.5839 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.640394 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640394 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609610 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8201970 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0127002), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0254004), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0381006), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0508008), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.0635010), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.0762012), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.0889014), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1016016), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1143018), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.1270020), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.1397022), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.1524024), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.1651026), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.1778028), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.1905030), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.2032032), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.2159034), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.2286036), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.2413038), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.2540040), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.2667042), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.2794044), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.2921046), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.3048048), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.3048048), wk = 0.0030581 k( 153) = ( 0.0111111 0.0064150 0.3048048), wk = 0.0030581 k( 154) = ( 0.0222222 0.0128300 0.3048048), wk = 0.0030581 k( 155) = ( 0.0333333 0.0192450 0.3048048), wk = 0.0030581 k( 156) = ( 0.0444444 0.0256600 0.3048048), wk = 0.0030581 k( 157) = ( 0.0555556 0.0320750 0.3048048), wk = 0.0030581 k( 158) = ( 0.0666667 0.0384900 0.3048048), wk = 0.0030581 k( 159) = ( 0.0777778 0.0449050 0.3048048), wk = 0.0030581 k( 160) = ( 0.0888889 0.0513200 0.3048048), wk = 0.0030581 k( 161) = ( 0.1000000 0.0577350 0.3048048), wk = 0.0030581 k( 162) = ( 0.1111111 0.0641500 0.3048048), wk = 0.0030581 k( 163) = ( 0.1222222 0.0705650 0.3048048), wk = 0.0030581 k( 164) = ( 0.1333333 0.0769800 0.3048048), wk = 0.0030581 k( 165) = ( 0.1444444 0.0833950 0.3048048), wk = 0.0030581 k( 166) = ( 0.1555556 0.0898100 0.3048048), wk = 0.0030581 k( 167) = ( 0.1666667 0.0962250 0.3048048), wk = 0.0030581 k( 168) = ( 0.1777778 0.1026400 0.3048048), wk = 0.0030581 k( 169) = ( 0.1888889 0.1090551 0.3048048), wk = 0.0030581 k( 170) = ( 0.2000000 0.1154701 0.3048048), wk = 0.0030581 k( 171) = ( 0.2111111 0.1218851 0.3048048), wk = 0.0030581 k( 172) = ( 0.2222222 0.1283001 0.3048048), wk = 0.0030581 k( 173) = ( 0.2333333 0.1347151 0.3048048), wk = 0.0030581 k( 174) = ( 0.2444444 0.1411301 0.3048048), wk = 0.0030581 k( 175) = ( 0.2555556 0.1475451 0.3048048), wk = 0.0030581 k( 176) = ( 0.2666667 0.1539601 0.3048048), wk = 0.0030581 k( 177) = ( 0.2777778 0.1603751 0.3048048), wk = 0.0030581 k( 178) = ( 0.2888889 0.1667901 0.3048048), wk = 0.0030581 k( 179) = ( 0.3000000 0.1732051 0.3048048), wk = 0.0030581 k( 180) = ( 0.3111111 0.1796201 0.3048048), wk = 0.0030581 k( 181) = ( 0.3222222 0.1860351 0.3048048), wk = 0.0030581 k( 182) = ( 0.3333333 0.1924501 0.3048048), wk = 0.0030581 k( 183) = ( 0.3444444 0.1988651 0.3048048), wk = 0.0030581 k( 184) = ( 0.3555556 0.2052801 0.3048048), wk = 0.0030581 k( 185) = ( 0.3666667 0.2116951 0.3048048), wk = 0.0030581 k( 186) = ( 0.3777778 0.2181101 0.3048048), wk = 0.0030581 k( 187) = ( 0.3888889 0.2245251 0.3048048), wk = 0.0030581 k( 188) = ( 0.4000000 0.2309401 0.3048048), wk = 0.0030581 k( 189) = ( 0.4111111 0.2373551 0.3048048), wk = 0.0030581 k( 190) = ( 0.4222222 0.2437701 0.3048048), wk = 0.0030581 k( 191) = ( 0.4333333 0.2501851 0.3048048), wk = 0.0030581 k( 192) = ( 0.4444444 0.2566001 0.3048048), wk = 0.0030581 k( 193) = ( 0.4555556 0.2630151 0.3048048), wk = 0.0030581 k( 194) = ( 0.4666667 0.2694301 0.3048048), wk = 0.0030581 k( 195) = ( 0.4777778 0.2758451 0.3048048), wk = 0.0030581 k( 196) = ( 0.4888889 0.2822601 0.3048048), wk = 0.0030581 k( 197) = ( 0.5000000 0.2886751 0.3048048), wk = 0.0030581 k( 198) = ( 0.5000000 0.2886751 0.3048048), wk = 0.0030581 k( 199) = ( 0.4935897 0.2997780 0.3048048), wk = 0.0030581 k( 200) = ( 0.4871795 0.3108809 0.3048048), wk = 0.0030581 k( 201) = ( 0.4807692 0.3219838 0.3048048), wk = 0.0030581 k( 202) = ( 0.4743590 0.3330867 0.3048048), wk = 0.0030581 k( 203) = ( 0.4679487 0.3441896 0.3048048), wk = 0.0030581 k( 204) = ( 0.4615385 0.3552925 0.3048048), wk = 0.0030581 k( 205) = ( 0.4551282 0.3663954 0.3048048), wk = 0.0030581 k( 206) = ( 0.4487179 0.3774983 0.3048048), wk = 0.0030581 k( 207) = ( 0.4423077 0.3886011 0.3048048), wk = 0.0030581 k( 208) = ( 0.4358974 0.3997040 0.3048048), wk = 0.0030581 k( 209) = ( 0.4294872 0.4108069 0.3048048), wk = 0.0030581 k( 210) = ( 0.4230769 0.4219098 0.3048048), wk = 0.0030581 k( 211) = ( 0.4166667 0.4330127 0.3048048), wk = 0.0030581 k( 212) = ( 0.4102564 0.4441156 0.3048048), wk = 0.0030581 k( 213) = ( 0.4038462 0.4552185 0.3048048), wk = 0.0030581 k( 214) = ( 0.3974359 0.4663214 0.3048048), wk = 0.0030581 k( 215) = ( 0.3910256 0.4774243 0.3048048), wk = 0.0030581 k( 216) = ( 0.3846154 0.4885271 0.3048048), wk = 0.0030581 k( 217) = ( 0.3782051 0.4996300 0.3048048), wk = 0.0030581 k( 218) = ( 0.3717949 0.5107329 0.3048048), wk = 0.0030581 k( 219) = ( 0.3653846 0.5218358 0.3048048), wk = 0.0030581 k( 220) = ( 0.3589744 0.5329387 0.3048048), wk = 0.0030581 k( 221) = ( 0.3525641 0.5440416 0.3048048), wk = 0.0030581 k( 222) = ( 0.3461538 0.5551445 0.3048048), wk = 0.0030581 k( 223) = ( 0.3397436 0.5662474 0.3048048), wk = 0.0030581 k( 224) = ( 0.3333333 0.5773503 0.3048048), wk = 0.0030581 k( 225) = ( 0.3333333 0.5773503 0.3048048), wk = 0.0030581 k( 226) = ( 0.3269231 0.5662474 0.3048048), wk = 0.0030581 k( 227) = ( 0.3205128 0.5551445 0.3048048), wk = 0.0030581 k( 228) = ( 0.3141026 0.5440416 0.3048048), wk = 0.0030581 k( 229) = ( 0.3076923 0.5329387 0.3048048), wk = 0.0030581 k( 230) = ( 0.3012821 0.5218358 0.3048048), wk = 0.0030581 k( 231) = ( 0.2948718 0.5107329 0.3048048), wk = 0.0030581 k( 232) = ( 0.2884615 0.4996300 0.3048048), wk = 0.0030581 k( 233) = ( 0.2820513 0.4885271 0.3048048), wk = 0.0030581 k( 234) = ( 0.2756410 0.4774243 0.3048048), wk = 0.0030581 k( 235) = ( 0.2692308 0.4663214 0.3048048), wk = 0.0030581 k( 236) = ( 0.2628205 0.4552185 0.3048048), wk = 0.0030581 k( 237) = ( 0.2564103 0.4441156 0.3048048), wk = 0.0030581 k( 238) = ( 0.2500000 0.4330127 0.3048048), wk = 0.0030581 k( 239) = ( 0.2435897 0.4219098 0.3048048), wk = 0.0030581 k( 240) = ( 0.2371795 0.4108069 0.3048048), wk = 0.0030581 k( 241) = ( 0.2307692 0.3997040 0.3048048), wk = 0.0030581 k( 242) = ( 0.2243590 0.3886011 0.3048048), wk = 0.0030581 k( 243) = ( 0.2179487 0.3774983 0.3048048), wk = 0.0030581 k( 244) = ( 0.2115385 0.3663954 0.3048048), wk = 0.0030581 k( 245) = ( 0.2051282 0.3552925 0.3048048), wk = 0.0030581 k( 246) = ( 0.1987180 0.3441896 0.3048048), wk = 0.0030581 k( 247) = ( 0.1923077 0.3330867 0.3048048), wk = 0.0030581 k( 248) = ( 0.1858974 0.3219838 0.3048048), wk = 0.0030581 k( 249) = ( 0.1794872 0.3108809 0.3048048), wk = 0.0030581 k( 250) = ( 0.1730769 0.2997780 0.3048048), wk = 0.0030581 k( 251) = ( 0.1666667 0.2886751 0.3048048), wk = 0.0030581 k( 252) = ( 0.1602564 0.2775722 0.3048048), wk = 0.0030581 k( 253) = ( 0.1538461 0.2664693 0.3048048), wk = 0.0030581 k( 254) = ( 0.1474359 0.2553665 0.3048048), wk = 0.0030581 k( 255) = ( 0.1410256 0.2442636 0.3048048), wk = 0.0030581 k( 256) = ( 0.1346154 0.2331607 0.3048048), wk = 0.0030581 k( 257) = ( 0.1282051 0.2220578 0.3048048), wk = 0.0030581 k( 258) = ( 0.1217949 0.2109549 0.3048048), wk = 0.0030581 k( 259) = ( 0.1153846 0.1998520 0.3048048), wk = 0.0030581 k( 260) = ( 0.1089744 0.1887491 0.3048048), wk = 0.0030581 k( 261) = ( 0.1025641 0.1776462 0.3048048), wk = 0.0030581 k( 262) = ( 0.0961538 0.1665434 0.3048048), wk = 0.0030581 k( 263) = ( 0.0897436 0.1554405 0.3048048), wk = 0.0030581 k( 264) = ( 0.0833333 0.1443376 0.3048048), wk = 0.0030581 k( 265) = ( 0.0769231 0.1332347 0.3048048), wk = 0.0030581 k( 266) = ( 0.0705128 0.1221318 0.3048048), wk = 0.0030581 k( 267) = ( 0.0641026 0.1110289 0.3048048), wk = 0.0030581 k( 268) = ( 0.0576923 0.0999260 0.3048048), wk = 0.0030581 k( 269) = ( 0.0512821 0.0888231 0.3048048), wk = 0.0030581 k( 270) = ( 0.0448718 0.0777202 0.3048048), wk = 0.0030581 k( 271) = ( 0.0384615 0.0666173 0.3048048), wk = 0.0030581 k( 272) = ( 0.0320513 0.0555144 0.3048048), wk = 0.0030581 k( 273) = ( 0.0256410 0.0444116 0.3048048), wk = 0.0030581 k( 274) = ( 0.0192308 0.0333087 0.3048048), wk = 0.0030581 k( 275) = ( 0.0128205 0.0222058 0.3048048), wk = 0.0030581 k( 276) = ( 0.0064103 0.0111029 0.3048048), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.3048048), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.3048048), wk = 0.0030581 k( 279) = ( 0.5000000 0.2886751 0.2921046), wk = 0.0030581 k( 280) = ( 0.5000000 0.2886751 0.2794044), wk = 0.0030581 k( 281) = ( 0.5000000 0.2886751 0.2667042), wk = 0.0030581 k( 282) = ( 0.5000000 0.2886751 0.2540040), wk = 0.0030581 k( 283) = ( 0.5000000 0.2886751 0.2413038), wk = 0.0030581 k( 284) = ( 0.5000000 0.2886751 0.2286036), wk = 0.0030581 k( 285) = ( 0.5000000 0.2886751 0.2159034), wk = 0.0030581 k( 286) = ( 0.5000000 0.2886751 0.2032032), wk = 0.0030581 k( 287) = ( 0.5000000 0.2886751 0.1905030), wk = 0.0030581 k( 288) = ( 0.5000000 0.2886751 0.1778028), wk = 0.0030581 k( 289) = ( 0.5000000 0.2886751 0.1651026), wk = 0.0030581 k( 290) = ( 0.5000000 0.2886751 0.1524024), wk = 0.0030581 k( 291) = ( 0.5000000 0.2886751 0.1397022), wk = 0.0030581 k( 292) = ( 0.5000000 0.2886751 0.1270020), wk = 0.0030581 k( 293) = ( 0.5000000 0.2886751 0.1143018), wk = 0.0030581 k( 294) = ( 0.5000000 0.2886751 0.1016016), wk = 0.0030581 k( 295) = ( 0.5000000 0.2886751 0.0889014), wk = 0.0030581 k( 296) = ( 0.5000000 0.2886751 0.0762012), wk = 0.0030581 k( 297) = ( 0.5000000 0.2886751 0.0635010), wk = 0.0030581 k( 298) = ( 0.5000000 0.2886751 0.0508008), wk = 0.0030581 k( 299) = ( 0.5000000 0.2886751 0.0381006), wk = 0.0030581 k( 300) = ( 0.5000000 0.2886751 0.0254004), wk = 0.0030581 k( 301) = ( 0.5000000 0.2886751 0.0127002), wk = 0.0030581 k( 302) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.5773503 0.0127002), wk = 0.0030581 k( 305) = ( 0.3333333 0.5773503 0.0254004), wk = 0.0030581 k( 306) = ( 0.3333333 0.5773503 0.0381006), wk = 0.0030581 k( 307) = ( 0.3333333 0.5773503 0.0508008), wk = 0.0030581 k( 308) = ( 0.3333333 0.5773503 0.0635010), wk = 0.0030581 k( 309) = ( 0.3333333 0.5773503 0.0762012), wk = 0.0030581 k( 310) = ( 0.3333333 0.5773503 0.0889014), wk = 0.0030581 k( 311) = ( 0.3333333 0.5773503 0.1016016), wk = 0.0030581 k( 312) = ( 0.3333333 0.5773503 0.1143018), wk = 0.0030581 k( 313) = ( 0.3333333 0.5773503 0.1270020), wk = 0.0030581 k( 314) = ( 0.3333333 0.5773503 0.1397022), wk = 0.0030581 k( 315) = ( 0.3333333 0.5773503 0.1524024), wk = 0.0030581 k( 316) = ( 0.3333333 0.5773503 0.1651026), wk = 0.0030581 k( 317) = ( 0.3333333 0.5773503 0.1778028), wk = 0.0030581 k( 318) = ( 0.3333333 0.5773503 0.1905030), wk = 0.0030581 k( 319) = ( 0.3333333 0.5773503 0.2032032), wk = 0.0030581 k( 320) = ( 0.3333333 0.5773503 0.2159034), wk = 0.0030581 k( 321) = ( 0.3333333 0.5773503 0.2286036), wk = 0.0030581 k( 322) = ( 0.3333333 0.5773503 0.2413038), wk = 0.0030581 k( 323) = ( 0.3333333 0.5773503 0.2540040), wk = 0.0030581 k( 324) = ( 0.3333333 0.5773503 0.2667042), wk = 0.0030581 k( 325) = ( 0.3333333 0.5773503 0.2794044), wk = 0.0030581 k( 326) = ( 0.3333333 0.5773503 0.2921046), wk = 0.0030581 k( 327) = ( 0.3333333 0.5773503 0.3048048), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 -0.0000000 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 -0.0000000 0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 -0.0000000 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 -0.0000000 0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 -0.0000000 0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 -0.0000000 0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 -0.0000000 0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 -0.0000000 -0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.0128205 -0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.0256410 -0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.0512821 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.0897436 -0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.1025641 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.1153846 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.1282051 -0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.1538461 -0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.1923077 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.2435897 -0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.2692308 -0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.3076923 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.3141026 -0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.3012821 -0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.2756410 -0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.2628205 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.1987180 -0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.1474359 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.1217949 -0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.0705128 -0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0448718 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0064103 -0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 153) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0030581 k( 154) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0030581 k( 155) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0030581 k( 156) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0030581 k( 157) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0030581 k( 158) = ( 0.0666667 -0.0000000 0.5000000), wk = 0.0030581 k( 159) = ( 0.0777778 -0.0000000 0.5000000), wk = 0.0030581 k( 160) = ( 0.0888889 0.0000000 0.5000000), wk = 0.0030581 k( 161) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0030581 k( 162) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0030581 k( 163) = ( 0.1222222 -0.0000000 0.5000000), wk = 0.0030581 k( 164) = ( 0.1333333 -0.0000000 0.5000000), wk = 0.0030581 k( 165) = ( 0.1444444 -0.0000000 0.5000000), wk = 0.0030581 k( 166) = ( 0.1555556 -0.0000000 0.5000000), wk = 0.0030581 k( 167) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0030581 k( 168) = ( 0.1777778 0.0000000 0.5000000), wk = 0.0030581 k( 169) = ( 0.1888889 -0.0000000 0.5000000), wk = 0.0030581 k( 170) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0030581 k( 171) = ( 0.2111111 -0.0000000 0.5000000), wk = 0.0030581 k( 172) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0030581 k( 173) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0030581 k( 174) = ( 0.2444444 -0.0000000 0.5000000), wk = 0.0030581 k( 175) = ( 0.2555556 -0.0000000 0.5000000), wk = 0.0030581 k( 176) = ( 0.2666667 -0.0000000 0.5000000), wk = 0.0030581 k( 177) = ( 0.2777778 -0.0000000 0.5000000), wk = 0.0030581 k( 178) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0030581 k( 179) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0030581 k( 180) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0030581 k( 181) = ( 0.3222222 -0.0000000 0.5000000), wk = 0.0030581 k( 182) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0030581 k( 183) = ( 0.3444444 -0.0000000 0.5000000), wk = 0.0030581 k( 184) = ( 0.3555556 0.0000000 0.5000000), wk = 0.0030581 k( 185) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0030581 k( 186) = ( 0.3777778 -0.0000000 0.5000000), wk = 0.0030581 k( 187) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0030581 k( 188) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0030581 k( 189) = ( 0.4111111 -0.0000000 0.5000000), wk = 0.0030581 k( 190) = ( 0.4222222 -0.0000000 0.5000000), wk = 0.0030581 k( 191) = ( 0.4333333 -0.0000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.4555556 -0.0000000 0.5000000), wk = 0.0030581 k( 194) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0030581 k( 195) = ( 0.4777778 -0.0000000 0.5000000), wk = 0.0030581 k( 196) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0030581 k( 197) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030581 k( 198) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030581 k( 199) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030581 k( 200) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030581 k( 201) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030581 k( 202) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0030581 k( 203) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030581 k( 204) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030581 k( 205) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030581 k( 206) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030581 k( 207) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030581 k( 208) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030581 k( 209) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030581 k( 210) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0030581 k( 211) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030581 k( 212) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030581 k( 213) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030581 k( 214) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030581 k( 215) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030581 k( 216) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030581 k( 217) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030581 k( 218) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030581 k( 219) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030581 k( 220) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030581 k( 221) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030581 k( 222) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030581 k( 223) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030581 k( 224) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 226) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0030581 k( 227) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0030581 k( 228) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0030581 k( 229) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0030581 k( 230) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0030581 k( 231) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0030581 k( 232) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0030581 k( 233) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0030581 k( 234) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0030581 k( 235) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0030581 k( 236) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0030581 k( 237) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0030581 k( 238) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030581 k( 239) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0030581 k( 240) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0030581 k( 241) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0030581 k( 242) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0030581 k( 243) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0030581 k( 244) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0030581 k( 245) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0030581 k( 246) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0030581 k( 247) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0030581 k( 248) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0030581 k( 249) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0030581 k( 250) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0030581 k( 251) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030581 k( 252) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0030581 k( 253) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0030581 k( 254) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0030581 k( 255) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0030581 k( 256) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0030581 k( 257) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0030581 k( 258) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0030581 k( 259) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0030581 k( 260) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0030581 k( 261) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0030581 k( 262) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0030581 k( 263) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0030581 k( 264) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030581 k( 265) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0030581 k( 266) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0030581 k( 267) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0030581 k( 268) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0030581 k( 269) = ( 0.0512821 0.0512820 0.5000000), wk = 0.0030581 k( 270) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0030581 k( 271) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0030581 k( 272) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0030581 k( 273) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0030581 k( 274) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0030581 k( 275) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0030581 k( 276) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.5000000 -0.0000000 0.4791667), wk = 0.0030581 k( 280) = ( 0.5000000 -0.0000000 0.4583333), wk = 0.0030581 k( 281) = ( 0.5000000 -0.0000000 0.4375000), wk = 0.0030581 k( 282) = ( 0.5000000 -0.0000000 0.4166667), wk = 0.0030581 k( 283) = ( 0.5000000 -0.0000000 0.3958333), wk = 0.0030581 k( 284) = ( 0.5000000 -0.0000000 0.3750000), wk = 0.0030581 k( 285) = ( 0.5000000 -0.0000000 0.3541667), wk = 0.0030581 k( 286) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0030581 k( 287) = ( 0.5000000 -0.0000000 0.3125000), wk = 0.0030581 k( 288) = ( 0.5000000 -0.0000000 0.2916667), wk = 0.0030581 k( 289) = ( 0.5000000 -0.0000000 0.2708333), wk = 0.0030581 k( 290) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0030581 k( 291) = ( 0.5000000 -0.0000000 0.2291667), wk = 0.0030581 k( 292) = ( 0.5000000 -0.0000000 0.2083333), wk = 0.0030581 k( 293) = ( 0.5000000 -0.0000000 0.1875000), wk = 0.0030581 k( 294) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0030581 k( 295) = ( 0.5000000 -0.0000000 0.1458333), wk = 0.0030581 k( 296) = ( 0.5000000 -0.0000000 0.1250000), wk = 0.0030581 k( 297) = ( 0.5000000 -0.0000000 0.1041667), wk = 0.0030581 k( 298) = ( 0.5000000 -0.0000000 0.0833333), wk = 0.0030581 k( 299) = ( 0.5000000 -0.0000000 0.0625000), wk = 0.0030581 k( 300) = ( 0.5000000 -0.0000000 0.0416667), wk = 0.0030581 k( 301) = ( 0.5000000 -0.0000000 0.0208333), wk = 0.0030581 k( 302) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030581 k( 305) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030581 k( 306) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030581 k( 307) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030581 k( 308) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030581 k( 309) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030581 k( 310) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030581 k( 311) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030581 k( 312) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030581 k( 313) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030581 k( 314) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030581 k( 315) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030581 k( 316) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030581 k( 317) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030581 k( 318) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030581 k( 319) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 320) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030581 k( 321) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030581 k( 322) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030581 k( 323) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030581 k( 324) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030581 k( 325) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030581 k( 326) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030581 k( 327) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 Dense grid: 41313 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 30717 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 216, 44) NL pseudopotentials 0.16 Mb ( 108, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1151) G-vector shells 0.00 Mb ( 589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 216, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CuBr.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 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.9 secs Computing kpt #: 10 total cpu time spent up to now is 6.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.3 secs Computing kpt #: 13 total cpu time spent up to now is 7.8 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 9.1 secs Computing kpt #: 16 total cpu time spent up to now is 9.5 secs Computing kpt #: 17 total cpu time spent up to now is 10.0 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.3 secs Computing kpt #: 21 total cpu time spent up to now is 11.8 secs Computing kpt #: 22 total cpu time spent up to now is 12.2 secs Computing kpt #: 23 total cpu time spent up to now is 12.6 secs Computing kpt #: 24 total cpu time spent up to now is 13.0 secs Computing kpt #: 25 total cpu time spent up to now is 13.4 secs Computing kpt #: 26 total cpu time spent up to now is 13.8 secs Computing kpt #: 27 total cpu time spent up to now is 14.1 secs Computing kpt #: 28 total cpu time spent up to now is 14.5 secs Computing kpt #: 29 total cpu time spent up to now is 14.9 secs Computing kpt #: 30 total cpu time spent up to now is 15.3 secs Computing kpt #: 31 total cpu time spent up to now is 15.7 secs Computing kpt #: 32 total cpu time spent up to now is 16.0 secs Computing kpt #: 33 total cpu time spent up to now is 16.4 secs Computing kpt #: 34 total cpu time spent up to now is 16.7 secs Computing kpt #: 35 total cpu time spent up to now is 17.1 secs Computing kpt #: 36 total cpu time spent up to now is 17.5 secs Computing kpt #: 37 total cpu time spent up to now is 17.9 secs Computing kpt #: 38 total cpu time spent up to now is 18.3 secs Computing kpt #: 39 total cpu time spent up to now is 18.6 secs Computing kpt #: 40 total cpu time spent up to now is 18.9 secs Computing kpt #: 41 total cpu time spent up to now is 19.3 secs Computing kpt #: 42 total cpu time spent up to now is 19.7 secs Computing kpt #: 43 total cpu time spent up to now is 20.1 secs Computing kpt #: 44 total cpu time spent up to now is 20.4 secs Computing kpt #: 45 total cpu time spent up to now is 20.7 secs Computing kpt #: 46 total cpu time spent up to now is 21.1 secs Computing kpt #: 47 total cpu time spent up to now is 21.5 secs Computing kpt #: 48 total cpu time spent up to now is 21.8 secs Computing kpt #: 49 total cpu time spent up to now is 22.1 secs Computing kpt #: 50 total cpu time spent up to now is 22.5 secs Computing kpt #: 51 total cpu time spent up to now is 22.9 secs Computing kpt #: 52 total cpu time spent up to now is 23.2 secs Computing kpt #: 53 total cpu time spent up to now is 23.6 secs Computing kpt #: 54 total cpu time spent up to now is 23.9 secs Computing kpt #: 55 total cpu time spent up to now is 24.3 secs Computing kpt #: 56 total cpu time spent up to now is 24.7 secs Computing kpt #: 57 total cpu time spent up to now is 25.0 secs Computing kpt #: 58 total cpu time spent up to now is 25.4 secs Computing kpt #: 59 total cpu time spent up to now is 25.7 secs Computing kpt #: 60 total cpu time spent up to now is 26.1 secs Computing kpt #: 61 total cpu time spent up to now is 26.5 secs Computing kpt #: 62 total cpu time spent up to now is 26.9 secs Computing kpt #: 63 total cpu time spent up to now is 27.3 secs Computing kpt #: 64 total cpu time spent up to now is 27.7 secs Computing kpt #: 65 total cpu time spent up to now is 28.1 secs Computing kpt #: 66 total cpu time spent up to now is 28.5 secs Computing kpt #: 67 total cpu time spent up to now is 28.9 secs Computing kpt #: 68 total cpu time spent up to now is 29.3 secs Computing kpt #: 69 total cpu time spent up to now is 29.7 secs Computing kpt #: 70 total cpu time spent up to now is 30.1 secs Computing kpt #: 71 total cpu time spent up to now is 30.5 secs Computing kpt #: 72 total cpu time spent up to now is 30.9 secs Computing kpt #: 73 total cpu time spent up to now is 31.3 secs Computing kpt #: 74 total cpu time spent up to now is 31.7 secs Computing kpt #: 75 total cpu time spent up to now is 32.1 secs Computing kpt #: 76 total cpu time spent up to now is 32.7 secs Computing kpt #: 77 total cpu time spent up to now is 33.1 secs Computing kpt #: 78 total cpu time spent up to now is 33.5 secs Computing kpt #: 79 total cpu time spent up to now is 33.9 secs Computing kpt #: 80 total cpu time spent up to now is 34.3 secs Computing kpt #: 81 total cpu time spent up to now is 34.7 secs Computing kpt #: 82 total cpu time spent up to now is 35.1 secs Computing kpt #: 83 total cpu time spent up to now is 35.4 secs Computing kpt #: 84 total cpu time spent up to now is 35.8 secs Computing kpt #: 85 total cpu time spent up to now is 36.1 secs Computing kpt #: 86 total cpu time spent up to now is 36.5 secs Computing kpt #: 87 total cpu time spent up to now is 36.9 secs Computing kpt #: 88 total cpu time spent up to now is 37.2 secs Computing kpt #: 89 total cpu time spent up to now is 37.6 secs Computing kpt #: 90 total cpu time spent up to now is 38.0 secs Computing kpt #: 91 total cpu time spent up to now is 38.3 secs Computing kpt #: 92 total cpu time spent up to now is 38.7 secs Computing kpt #: 93 total cpu time spent up to now is 39.1 secs Computing kpt #: 94 total cpu time spent up to now is 39.5 secs Computing kpt #: 95 total cpu time spent up to now is 39.9 secs Computing kpt #: 96 total cpu time spent up to now is 40.2 secs Computing kpt #: 97 total cpu time spent up to now is 40.6 secs Computing kpt #: 98 total cpu time spent up to now is 40.9 secs Computing kpt #: 99 total cpu time spent up to now is 41.3 secs Computing kpt #: 100 total cpu time spent up to now is 41.7 secs Computing kpt #: 101 total cpu time spent up to now is 42.1 secs Computing kpt #: 102 total cpu time spent up to now is 42.5 secs Computing kpt #: 103 total cpu time spent up to now is 42.9 secs Computing kpt #: 104 total cpu time spent up to now is 43.3 secs Computing kpt #: 105 total cpu time spent up to now is 43.7 secs Computing kpt #: 106 total cpu time spent up to now is 44.1 secs Computing kpt #: 107 total cpu time spent up to now is 44.5 secs Computing kpt #: 108 total cpu time spent up to now is 44.9 secs Computing kpt #: 109 total cpu time spent up to now is 45.3 secs Computing kpt #: 110 total cpu time spent up to now is 45.7 secs Computing kpt #: 111 total cpu time spent up to now is 46.1 secs Computing kpt #: 112 total cpu time spent up to now is 46.5 secs Computing kpt #: 113 total cpu time spent up to now is 47.0 secs Computing kpt #: 114 total cpu time spent up to now is 47.4 secs Computing kpt #: 115 total cpu time spent up to now is 47.9 secs Computing kpt #: 116 total cpu time spent up to now is 48.3 secs Computing kpt #: 117 total cpu time spent up to now is 48.8 secs Computing kpt #: 118 total cpu time spent up to now is 49.2 secs Computing kpt #: 119 total cpu time spent up to now is 49.7 secs Computing kpt #: 120 total cpu time spent up to now is 50.1 secs Computing kpt #: 121 total cpu time spent up to now is 50.6 secs Computing kpt #: 122 total cpu time spent up to now is 51.0 secs Computing kpt #: 123 total cpu time spent up to now is 51.5 secs Computing kpt #: 124 total cpu time spent up to now is 51.9 secs Computing kpt #: 125 total cpu time spent up to now is 52.4 secs Computing kpt #: 126 total cpu time spent up to now is 52.8 secs Computing kpt #: 127 total cpu time spent up to now is 53.2 secs Computing kpt #: 128 total cpu time spent up to now is 53.7 secs Computing kpt #: 129 total cpu time spent up to now is 54.1 secs Computing kpt #: 130 total cpu time spent up to now is 54.6 secs Computing kpt #: 131 total cpu time spent up to now is 55.0 secs Computing kpt #: 132 total cpu time spent up to now is 55.5 secs Computing kpt #: 133 total cpu time spent up to now is 56.0 secs Computing kpt #: 134 total cpu time spent up to now is 56.5 secs Computing kpt #: 135 total cpu time spent up to now is 57.0 secs Computing kpt #: 136 total cpu time spent up to now is 57.5 secs Computing kpt #: 137 total cpu time spent up to now is 58.0 secs Computing kpt #: 138 total cpu time spent up to now is 58.6 secs Computing kpt #: 139 total cpu time spent up to now is 59.0 secs Computing kpt #: 140 total cpu time spent up to now is 59.7 secs Computing kpt #: 141 total cpu time spent up to now is 60.3 secs Computing kpt #: 142 total cpu time spent up to now is 61.0 secs Computing kpt #: 143 total cpu time spent up to now is 61.3 secs Computing kpt #: 144 total cpu time spent up to now is 61.7 secs Computing kpt #: 145 total cpu time spent up to now is 62.1 secs Computing kpt #: 146 total cpu time spent up to now is 62.5 secs Computing kpt #: 147 total cpu time spent up to now is 62.8 secs Computing kpt #: 148 total cpu time spent up to now is 63.2 secs Computing kpt #: 149 total cpu time spent up to now is 63.5 secs Computing kpt #: 150 total cpu time spent up to now is 63.9 secs Computing kpt #: 151 total cpu time spent up to now is 64.2 secs Computing kpt #: 152 total cpu time spent up to now is 64.5 secs Computing kpt #: 153 total cpu time spent up to now is 64.9 secs Computing kpt #: 154 total cpu time spent up to now is 65.3 secs Computing kpt #: 155 total cpu time spent up to now is 65.7 secs Computing kpt #: 156 total cpu time spent up to now is 66.1 secs Computing kpt #: 157 total cpu time spent up to now is 66.4 secs Computing kpt #: 158 total cpu time spent up to now is 66.8 secs Computing kpt #: 159 total cpu time spent up to now is 67.2 secs Computing kpt #: 160 total cpu time spent up to now is 67.6 secs Computing kpt #: 161 total cpu time spent up to now is 68.0 secs Computing kpt #: 162 total cpu time spent up to now is 68.4 secs Computing kpt #: 163 total cpu time spent up to now is 68.7 secs Computing kpt #: 164 total cpu time spent up to now is 69.1 secs Computing kpt #: 165 total cpu time spent up to now is 69.5 secs Computing kpt #: 166 total cpu time spent up to now is 69.8 secs Computing kpt #: 167 total cpu time spent up to now is 70.1 secs Computing kpt #: 168 total cpu time spent up to now is 70.5 secs Computing kpt #: 169 total cpu time spent up to now is 70.9 secs Computing kpt #: 170 total cpu time spent up to now is 71.2 secs Computing kpt #: 171 total cpu time spent up to now is 71.6 secs Computing kpt #: 172 total cpu time spent up to now is 72.0 secs Computing kpt #: 173 total cpu time spent up to now is 72.3 secs Computing kpt #: 174 total cpu time spent up to now is 72.7 secs Computing kpt #: 175 total cpu time spent up to now is 73.1 secs Computing kpt #: 176 total cpu time spent up to now is 73.4 secs Computing kpt #: 177 total cpu time spent up to now is 73.7 secs Computing kpt #: 178 total cpu time spent up to now is 74.1 secs Computing kpt #: 179 total cpu time spent up to now is 74.5 secs Computing kpt #: 180 total cpu time spent up to now is 74.9 secs Computing kpt #: 181 total cpu time spent up to now is 75.3 secs Computing kpt #: 182 total cpu time spent up to now is 75.7 secs Computing kpt #: 183 total cpu time spent up to now is 76.1 secs Computing kpt #: 184 total cpu time spent up to now is 76.5 secs Computing kpt #: 185 total cpu time spent up to now is 76.9 secs Computing kpt #: 186 total cpu time spent up to now is 77.2 secs Computing kpt #: 187 total cpu time spent up to now is 77.5 secs Computing kpt #: 188 total cpu time spent up to now is 77.9 secs Computing kpt #: 189 total cpu time spent up to now is 78.3 secs Computing kpt #: 190 total cpu time spent up to now is 78.7 secs Computing kpt #: 191 total cpu time spent up to now is 79.0 secs Computing kpt #: 192 total cpu time spent up to now is 79.3 secs Computing kpt #: 193 total cpu time spent up to now is 79.7 secs Computing kpt #: 194 total cpu time spent up to now is 80.1 secs Computing kpt #: 195 total cpu time spent up to now is 80.4 secs Computing kpt #: 196 total cpu time spent up to now is 80.7 secs Computing kpt #: 197 total cpu time spent up to now is 81.1 secs Computing kpt #: 198 total cpu time spent up to now is 81.5 secs Computing kpt #: 199 total cpu time spent up to now is 81.9 secs Computing kpt #: 200 total cpu time spent up to now is 82.2 secs Computing kpt #: 201 total cpu time spent up to now is 82.6 secs Computing kpt #: 202 total cpu time spent up to now is 82.9 secs Computing kpt #: 203 total cpu time spent up to now is 83.3 secs Computing kpt #: 204 total cpu time spent up to now is 83.6 secs Computing kpt #: 205 total cpu time spent up to now is 83.9 secs Computing kpt #: 206 total cpu time spent up to now is 84.3 secs Computing kpt #: 207 total cpu time spent up to now is 84.7 secs Computing kpt #: 208 total cpu time spent up to now is 85.0 secs Computing kpt #: 209 total cpu time spent up to now is 85.4 secs Computing kpt #: 210 total cpu time spent up to now is 85.8 secs Computing kpt #: 211 total cpu time spent up to now is 86.1 secs Computing kpt #: 212 total cpu time spent up to now is 86.5 secs Computing kpt #: 213 total cpu time spent up to now is 86.9 secs Computing kpt #: 214 total cpu time spent up to now is 87.3 secs Computing kpt #: 215 total cpu time spent up to now is 87.7 secs Computing kpt #: 216 total cpu time spent up to now is 88.1 secs Computing kpt #: 217 total cpu time spent up to now is 88.5 secs Computing kpt #: 218 total cpu time spent up to now is 89.0 secs Computing kpt #: 219 total cpu time spent up to now is 89.4 secs Computing kpt #: 220 total cpu time spent up to now is 89.8 secs Computing kpt #: 221 total cpu time spent up to now is 90.2 secs Computing kpt #: 222 total cpu time spent up to now is 90.6 secs Computing kpt #: 223 total cpu time spent up to now is 91.0 secs Computing kpt #: 224 total cpu time spent up to now is 91.4 secs Computing kpt #: 225 total cpu time spent up to now is 91.8 secs Computing kpt #: 226 total cpu time spent up to now is 92.2 secs Computing kpt #: 227 total cpu time spent up to now is 92.6 secs Computing kpt #: 228 total cpu time spent up to now is 93.0 secs Computing kpt #: 229 total cpu time spent up to now is 93.4 secs Computing kpt #: 230 total cpu time spent up to now is 93.8 secs Computing kpt #: 231 total cpu time spent up to now is 94.3 secs Computing kpt #: 232 total cpu time spent up to now is 94.6 secs Computing kpt #: 233 total cpu time spent up to now is 95.0 secs Computing kpt #: 234 total cpu time spent up to now is 95.4 secs Computing kpt #: 235 total cpu time spent up to now is 95.8 secs Computing kpt #: 236 total cpu time spent up to now is 96.2 secs Computing kpt #: 237 total cpu time spent up to now is 96.6 secs Computing kpt #: 238 total cpu time spent up to now is 97.0 secs Computing kpt #: 239 total cpu time spent up to now is 97.4 secs Computing kpt #: 240 total cpu time spent up to now is 97.8 secs Computing kpt #: 241 total cpu time spent up to now is 98.1 secs Computing kpt #: 242 total cpu time spent up to now is 98.6 secs Computing kpt #: 243 total cpu time spent up to now is 98.9 secs Computing kpt #: 244 total cpu time spent up to now is 99.3 secs Computing kpt #: 245 total cpu time spent up to now is 99.7 secs Computing kpt #: 246 total cpu time spent up to now is 100.1 secs Computing kpt #: 247 total cpu time spent up to now is 100.4 secs Computing kpt #: 248 total cpu time spent up to now is 100.8 secs Computing kpt #: 249 total cpu time spent up to now is 101.2 secs Computing kpt #: 250 total cpu time spent up to now is 101.6 secs Computing kpt #: 251 total cpu time spent up to now is 101.9 secs Computing kpt #: 252 total cpu time spent up to now is 102.3 secs Computing kpt #: 253 total cpu time spent up to now is 102.7 secs Computing kpt #: 254 total cpu time spent up to now is 103.1 secs Computing kpt #: 255 total cpu time spent up to now is 103.5 secs Computing kpt #: 256 total cpu time spent up to now is 103.8 secs Computing kpt #: 257 total cpu time spent up to now is 104.2 secs Computing kpt #: 258 total cpu time spent up to now is 104.5 secs Computing kpt #: 259 total cpu time spent up to now is 104.9 secs Computing kpt #: 260 total cpu time spent up to now is 105.3 secs Computing kpt #: 261 total cpu time spent up to now is 105.6 secs Computing kpt #: 262 total cpu time spent up to now is 106.0 secs Computing kpt #: 263 total cpu time spent up to now is 106.4 secs Computing kpt #: 264 total cpu time spent up to now is 106.7 secs Computing kpt #: 265 total cpu time spent up to now is 107.1 secs Computing kpt #: 266 total cpu time spent up to now is 107.4 secs Computing kpt #: 267 total cpu time spent up to now is 107.8 secs Computing kpt #: 268 total cpu time spent up to now is 108.1 secs Computing kpt #: 269 total cpu time spent up to now is 108.5 secs Computing kpt #: 270 total cpu time spent up to now is 108.9 secs Computing kpt #: 271 total cpu time spent up to now is 109.2 secs Computing kpt #: 272 total cpu time spent up to now is 109.6 secs Computing kpt #: 273 total cpu time spent up to now is 110.0 secs Computing kpt #: 274 total cpu time spent up to now is 110.4 secs Computing kpt #: 275 total cpu time spent up to now is 110.9 secs Computing kpt #: 276 total cpu time spent up to now is 111.3 secs Computing kpt #: 277 total cpu time spent up to now is 111.9 secs Computing kpt #: 278 total cpu time spent up to now is 112.3 secs Computing kpt #: 279 total cpu time spent up to now is 112.7 secs Computing kpt #: 280 total cpu time spent up to now is 113.1 secs Computing kpt #: 281 total cpu time spent up to now is 113.5 secs Computing kpt #: 282 total cpu time spent up to now is 113.8 secs Computing kpt #: 283 total cpu time spent up to now is 114.2 secs Computing kpt #: 284 total cpu time spent up to now is 114.6 secs Computing kpt #: 285 total cpu time spent up to now is 115.0 secs Computing kpt #: 286 total cpu time spent up to now is 115.4 secs Computing kpt #: 287 total cpu time spent up to now is 115.7 secs Computing kpt #: 288 total cpu time spent up to now is 116.1 secs Computing kpt #: 289 total cpu time spent up to now is 116.5 secs Computing kpt #: 290 total cpu time spent up to now is 116.9 secs Computing kpt #: 291 total cpu time spent up to now is 117.3 secs Computing kpt #: 292 total cpu time spent up to now is 117.7 secs Computing kpt #: 293 total cpu time spent up to now is 118.0 secs Computing kpt #: 294 total cpu time spent up to now is 118.4 secs Computing kpt #: 295 total cpu time spent up to now is 118.7 secs Computing kpt #: 296 total cpu time spent up to now is 119.1 secs Computing kpt #: 297 total cpu time spent up to now is 119.5 secs Computing kpt #: 298 total cpu time spent up to now is 119.8 secs Computing kpt #: 299 total cpu time spent up to now is 120.2 secs Computing kpt #: 300 total cpu time spent up to now is 120.6 secs Computing kpt #: 301 total cpu time spent up to now is 120.9 secs Computing kpt #: 302 total cpu time spent up to now is 121.3 secs Computing kpt #: 303 total cpu time spent up to now is 121.8 secs Computing kpt #: 304 total cpu time spent up to now is 122.2 secs Computing kpt #: 305 total cpu time spent up to now is 122.7 secs Computing kpt #: 306 total cpu time spent up to now is 123.1 secs Computing kpt #: 307 total cpu time spent up to now is 123.6 secs Computing kpt #: 308 total cpu time spent up to now is 124.1 secs Computing kpt #: 309 total cpu time spent up to now is 124.5 secs Computing kpt #: 310 total cpu time spent up to now is 125.0 secs Computing kpt #: 311 total cpu time spent up to now is 125.5 secs Computing kpt #: 312 total cpu time spent up to now is 125.9 secs Computing kpt #: 313 total cpu time spent up to now is 126.3 secs Computing kpt #: 314 total cpu time spent up to now is 126.7 secs Computing kpt #: 315 total cpu time spent up to now is 127.0 secs Computing kpt #: 316 total cpu time spent up to now is 127.4 secs Computing kpt #: 317 total cpu time spent up to now is 127.8 secs Computing kpt #: 318 total cpu time spent up to now is 128.3 secs Computing kpt #: 319 total cpu time spent up to now is 128.6 secs Computing kpt #: 320 total cpu time spent up to now is 129.0 secs Computing kpt #: 321 total cpu time spent up to now is 129.5 secs Computing kpt #: 322 total cpu time spent up to now is 129.8 secs Computing kpt #: 323 total cpu time spent up to now is 130.2 secs Computing kpt #: 324 total cpu time spent up to now is 130.6 secs Computing kpt #: 325 total cpu time spent up to now is 131.1 secs Computing kpt #: 326 total cpu time spent up to now is 131.5 secs Computing kpt #: 327 total cpu time spent up to now is 131.9 secs ethr = 2.78E-08, avg # of iterations = 18.1 total cpu time spent up to now is 131.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3827 PWs) bands (ev): -10.8408 -10.8408 -10.4716 -10.4716 -0.3755 -0.3755 1.1063 1.1063 1.1295 1.1295 1.3379 1.3379 1.3975 1.3975 1.5476 1.5476 3.9660 3.9660 3.9749 3.9749 3.9994 3.9994 4.1788 4.1788 4.2804 4.2804 5.0299 5.0299 5.1034 5.1034 5.3564 5.3564 5.5529 5.5529 5.5782 5.5782 5.9712 5.9712 7.6928 7.6928 11.4959 11.4959 11.5852 11.5852 k = 0.0111 0.0064-0.0000 ( 3833 PWs) bands (ev): -10.8405 -10.8404 -10.4714 -10.4713 -0.3763 -0.3731 1.1046 1.1059 1.1264 1.1307 1.3370 1.3370 1.3963 1.3963 1.5463 1.5486 3.9634 3.9681 3.9739 3.9740 3.9974 4.0029 4.1788 4.1788 4.2773 4.2833 5.0279 5.0279 5.1014 5.1019 5.3551 5.3561 5.5446 5.5520 5.5735 5.5735 5.9806 5.9850 7.6960 7.7000 11.4891 11.4990 11.5827 11.5835 k = 0.0222 0.0128-0.0000 ( 3829 PWs) bands (ev): -10.8393 -10.8393 -10.4708 -10.4706 -0.3756 -0.3692 1.1007 1.1032 1.1212 1.1299 1.3343 1.3345 1.3928 1.3930 1.5448 1.5493 3.9607 3.9689 3.9717 3.9719 3.9972 4.0073 4.1787 4.1787 4.2741 4.2862 5.0221 5.0223 5.0964 5.0975 5.3524 5.3543 5.5249 5.5362 5.5646 5.5672 6.0109 6.0189 7.7096 7.7176 11.4764 11.4967 11.5772 11.5816 k = 0.0333 0.0192-0.0000 ( 3837 PWs) bands (ev): -10.8374 -10.8374 -10.4699 -10.4695 -0.3735 -0.3637 1.0945 1.0981 1.1138 1.1270 1.3299 1.3307 1.3871 1.3877 1.5431 1.5498 3.9577 3.9648 3.9689 3.9725 3.9981 4.0119 4.1784 4.1785 4.2707 4.2888 5.0122 5.0128 5.0885 5.0905 5.3481 5.3506 5.4944 5.5067 5.5562 5.5637 6.0571 6.0675 7.7331 7.7450 11.4548 11.4829 11.5756 11.5843 k = 0.0444 0.0257-0.0000 ( 3841 PWs) bands (ev): -10.8347 -10.8347 -10.4685 -10.4680 -0.3699 -0.3568 1.0858 1.0901 1.1044 1.1220 1.3240 1.3257 1.3794 1.3808 1.5414 1.5499 3.9545 3.9587 3.9654 3.9739 3.9997 4.0167 4.1780 4.1782 4.2672 4.2914 4.9982 4.9994 5.0782 5.0813 5.3421 5.3443 5.4584 5.4718 5.5479 5.5599 6.1142 6.1262 7.7661 7.7820 11.4234 11.4540 11.5835 11.5938 k = 0.0556 0.0321-0.0000 ( 3845 PWs) bands (ev): -10.8313 -10.8312 -10.4667 -10.4662 -0.3648 -0.3483 1.0743 1.0785 1.0932 1.1148 1.3167 1.3198 1.3699 1.3725 1.5398 1.5499 3.9511 3.9517 3.9617 3.9751 4.0015 4.0213 4.1774 4.1780 4.2637 4.2938 4.9799 4.9821 5.0659 5.0703 5.3338 5.3341 5.4211 5.4370 5.5387 5.5549 6.1791 6.1921 7.8080 7.8278 11.3835 11.4129 11.5997 11.6097 k = 0.0667 0.0385-0.0000 ( 3857 PWs) bands (ev): -10.8271 -10.8271 -10.4645 -10.4639 -0.3583 -0.3382 1.0597 1.0624 1.0804 1.1051 1.3082 1.3133 1.3594 1.3635 1.5383 1.5498 3.9442 3.9474 3.9577 3.9760 4.0034 4.0258 4.1767 4.1776 4.2600 4.2961 4.9578 4.9610 5.0521 5.0580 5.3177 5.3216 5.3859 5.4065 5.5285 5.5486 6.2497 6.2634 7.8578 7.8814 11.3367 11.3632 11.6219 11.6311 k = 0.0778 0.0449-0.0000 ( 3863 PWs) bands (ev): -10.8222 -10.8222 -10.4620 -10.4612 -0.3504 -0.3267 1.0417 1.0419 1.0658 1.0929 1.2987 1.3060 1.3485 1.3543 1.5370 1.5496 3.9363 3.9433 3.9537 3.9768 4.0053 4.0302 4.1757 4.1772 4.2563 4.2984 4.9323 4.9365 5.0370 5.0443 5.2932 5.3024 5.3571 5.3835 5.5171 5.5409 6.3248 6.3388 7.9149 7.9422 11.2846 11.3074 11.6489 11.6572 k = 0.0889 0.0513-0.0000 ( 3859 PWs) bands (ev): -10.8166 -10.8166 -10.4591 -10.4582 -0.3412 -0.3137 1.0169 1.0200 1.0489 1.0780 1.2886 1.2978 1.3382 1.3455 1.5359 1.5494 3.9280 3.9390 3.9499 3.9773 4.0071 4.0345 4.1746 4.1769 4.2526 4.3005 4.9039 4.9092 5.0209 5.0295 5.2618 5.2745 5.3368 5.3671 5.5047 5.5319 6.4034 6.4176 7.9782 8.0091 11.2284 11.2471 11.6797 11.6874 k = 0.1000 0.0577-0.0000 ( 3859 PWs) bands (ev): -10.8103 -10.8103 -10.4558 -10.4549 -0.3308 -0.2992 0.9879 0.9944 1.0292 1.0604 1.2779 1.2885 1.3293 1.3374 1.5349 1.5493 3.9195 3.9342 3.9463 3.9776 4.0089 4.0386 4.1732 4.1765 4.2490 4.3026 4.8733 4.8797 5.0036 5.0134 5.2268 5.2414 5.3217 5.3544 5.4911 5.5215 6.4850 6.4993 8.0466 8.0811 11.1693 11.1838 11.7138 11.7210 k = 0.1111 0.0642-0.0000 ( 3859 PWs) bands (ev): -10.8034 -10.8033 -10.4523 -10.4512 -0.3191 -0.2833 0.9549 0.9650 1.0066 1.0400 1.2670 1.2782 1.3223 1.3304 1.5341 1.5490 3.9106 3.9289 3.9429 3.9778 4.0105 4.0425 4.1715 4.1761 4.2455 4.3046 4.8411 4.8484 4.9854 4.9962 5.1905 5.2068 5.3084 5.3433 5.4764 5.5098 6.5690 6.5832 8.1191 8.1570 11.1087 11.1187 11.7503 11.7575 k = 0.1222 0.0706-0.0000 ( 3855 PWs) bands (ev): -10.7957 -10.7957 -10.4484 -10.4472 -0.3064 -0.2660 0.9185 0.9320 0.9809 1.0168 1.2562 1.2672 1.3171 1.3245 1.5333 1.5488 3.9016 3.9234 3.9398 3.9778 4.0121 4.0463 4.1694 4.1757 4.2421 4.3066 4.8077 4.8160 4.9663 4.9779 5.1541 5.1721 5.2952 5.3327 5.4607 5.4969 6.6550 6.6690 8.1947 8.2359 11.0475 11.0529 11.7880 11.7958 k = 0.1333 0.0770-0.0000 ( 3853 PWs) bands (ev): -10.7875 -10.7875 -10.4443 -10.4430 -0.2926 -0.2474 0.8788 0.8956 0.9521 0.9910 1.2458 1.2561 1.3132 1.3196 1.5326 1.5485 3.8925 3.9175 3.9370 3.9777 4.0135 4.0500 4.1669 4.1754 4.2391 4.3085 4.7737 4.7829 4.9462 4.9584 5.1182 5.1378 5.2816 5.3219 5.4441 5.4828 6.7426 6.7564 8.2722 8.3165 10.9869 10.9873 11.8240 11.8340 k = 0.1444 0.0834-0.0000 ( 3851 PWs) bands (ev): -10.7787 -10.7787 -10.4399 -10.4385 -0.2779 -0.2274 0.8364 0.8563 0.9204 0.9627 1.2359 1.2454 1.3104 1.3155 1.5318 1.5482 3.8831 3.9114 3.9345 3.9774 4.0149 4.0535 4.1639 4.1749 4.2363 4.3103 4.7394 4.7497 4.9255 4.9379 5.0829 5.1041 5.2674 5.3107 5.4267 5.4676 6.8315 6.8449 8.3505 8.3976 10.9228 10.9277 11.8451 11.8594 k = 0.1556 0.0898-0.0000 ( 3863 PWs) bands (ev): -10.7693 -10.7693 -10.4352 -10.4338 -0.2623 -0.2062 0.7916 0.8145 0.8860 0.9322 1.2266 1.2352 1.3082 1.3121 1.5309 1.5477 3.8737 3.9051 3.9323 3.9770 4.0160 4.0568 4.1604 4.1745 4.2339 4.3120 4.7052 4.7166 4.9040 4.9163 5.0483 5.0709 5.2524 5.2990 5.4084 5.4513 6.9213 6.9342 8.4284 8.4780 10.8601 10.8708 11.8272 11.8340 k = 0.1667 0.0962-0.0000 ( 3863 PWs) bands (ev): -10.7594 -10.7594 -10.4304 -10.4289 -0.2462 -0.1839 0.7448 0.7706 0.8493 0.8998 1.2180 1.2258 1.3066 1.3093 1.5300 1.5470 3.8643 3.8987 3.9304 3.9766 4.0172 4.0600 4.1564 4.1741 4.2319 4.3136 4.6715 4.6840 4.8820 4.8938 5.0146 5.0383 5.2367 5.2867 5.3895 5.4341 7.0117 7.0240 8.5048 8.5564 10.8002 10.8170 11.7857 11.7860 k = 0.1778 0.1026-0.0000 ( 3859 PWs) bands (ev): -10.7490 -10.7490 -10.4254 -10.4239 -0.2296 -0.1604 0.6964 0.7252 0.8105 0.8661 1.2100 1.2170 1.3054 1.3069 1.5288 1.5462 3.8550 3.8924 3.9288 3.9761 4.0183 4.0631 4.1518 4.1737 4.2305 4.3152 4.6385 4.6522 4.8594 4.8703 4.9817 5.0061 5.2203 5.2738 5.3700 5.4161 7.1022 7.1139 8.5786 8.6316 10.7434 10.7671 11.7311 11.7361 k = 0.1889 0.1091-0.0000 ( 3861 PWs) bands (ev): -10.7381 -10.7381 -10.4203 -10.4187 -0.2127 -0.1360 0.6470 0.6786 0.7701 0.8313 1.2026 1.2089 1.3044 1.3047 1.5275 1.5451 3.8457 3.8859 3.9275 3.9755 4.0194 4.0660 4.1467 4.1732 4.2295 4.3165 4.6064 4.6213 4.8365 4.8460 4.9496 4.9743 5.2031 5.2602 5.3500 5.3972 7.1925 7.2036 8.6485 8.7023 10.6903 10.7213 11.6737 11.6823 k = 0.2000 0.1155-0.0000 ( 3853 PWs) bands (ev): -10.7269 -10.7268 -10.4151 -10.4134 -0.1959 -0.1108 0.5968 0.6312 0.7283 0.7961 1.1957 1.2013 1.3028 1.3036 1.5259 1.5437 3.8366 3.8796 3.9266 3.9749 4.0204 4.0687 4.1412 4.1727 4.2291 4.3177 4.5752 4.5917 4.8134 4.8209 4.9183 4.9427 5.1852 5.2462 5.3297 5.3776 7.2823 7.2926 8.7136 8.7675 10.6412 10.6803 11.6155 11.6270 k = 0.2111 0.1219-0.0000 ( 3849 PWs) bands (ev): -10.7152 -10.7152 -10.4098 -10.4081 -0.1794 -0.0849 0.5465 0.5836 0.6856 0.7608 1.1893 1.1943 1.3009 1.3028 1.5240 1.5420 3.8277 3.8734 3.9260 3.9743 4.0215 4.0713 4.1351 4.1722 4.2292 4.3186 4.5453 4.5635 4.7901 4.7950 4.8878 4.9112 5.1667 5.2316 5.3090 5.3574 7.3711 7.3807 8.7729 8.8259 10.5963 10.6438 11.5577 11.5713 k = 0.2222 0.1283-0.0000 ( 3845 PWs) bands (ev): -10.7032 -10.7032 -10.4045 -10.4027 -0.1637 -0.0588 0.4965 0.5362 0.6421 0.7259 1.1833 1.1878 1.2991 1.3021 1.5218 1.5400 3.8190 3.8673 3.9258 3.9736 4.0226 4.0736 4.1287 4.1716 4.2298 4.3192 4.5165 4.5369 4.7667 4.7684 4.8582 4.8798 5.1477 5.2164 5.2881 5.3366 7.4587 7.4675 8.8256 8.8769 10.5557 10.6118 11.5011 11.5164 k = 0.2333 0.1347-0.0000 ( 3845 PWs) bands (ev): -10.6910 -10.6909 -10.3992 -10.3973 -0.1491 -0.0327 0.4474 0.4893 0.5983 0.6921 1.1777 1.1817 1.2973 1.3014 1.5192 1.5375 3.8106 3.8615 3.9260 3.9728 4.0238 4.0757 4.1219 4.1708 4.2308 4.3192 4.4892 4.5121 4.7410 4.7435 4.8294 4.8485 5.1283 5.2009 5.2670 5.3154 7.5446 7.5526 8.8712 8.9199 10.5191 10.5839 11.4466 11.4630 k = 0.2444 0.1411-0.0000 ( 3853 PWs) bands (ev): -10.6785 -10.6784 -10.3939 -10.3920 -0.1363 -0.0075 0.4003 0.4435 0.5543 0.6599 1.1724 1.1759 1.2953 1.3006 1.5162 1.5347 3.8026 3.8560 3.9265 3.9720 4.0250 4.0776 4.1148 4.1699 4.2324 4.3185 4.4632 4.4894 4.7129 4.7203 4.8014 4.8170 5.1085 5.1850 5.2459 5.2938 7.6285 7.6356 8.9094 8.9547 10.4863 10.5591 11.3950 11.4118 k = 0.2556 0.1475-0.0000 ( 3857 PWs) bands (ev): -10.6658 -10.6657 -10.3888 -10.3868 -0.1259 0.0158 0.3564 0.3990 0.5105 0.6301 1.1674 1.1705 1.2932 1.2997 1.5127 1.5313 3.7951 3.8508 3.9274 3.9712 4.0264 4.0792 4.1075 4.1689 4.2344 4.3169 4.4388 4.4692 4.6841 4.6974 4.7743 4.7855 5.0885 5.1687 5.2249 5.2719 7.7100 7.7163 8.9403 8.9816 10.4567 10.5366 11.3470 11.3636 k = 0.2667 0.1540-0.0000 ( 3853 PWs) bands (ev): -10.6530 -10.6528 -10.3837 -10.3817 -0.1185 0.0349 0.3180 0.3564 0.4671 0.6032 1.1627 1.1655 1.2910 1.2986 1.5088 1.5275 3.7881 3.8461 3.9286 3.9703 4.0279 4.0804 4.1002 4.1676 4.2368 4.3141 4.4159 4.4515 4.6549 4.6750 4.7482 4.7539 5.0684 5.1522 5.2040 5.2499 7.7887 7.7941 8.9641 9.0011 10.4298 10.5153 11.3034 11.3190 k = 0.2778 0.1604-0.0000 ( 3851 PWs) bands (ev): -10.6401 -10.6399 -10.3788 -10.3768 -0.1149 0.0464 0.2887 0.3159 0.4243 0.5802 1.1584 1.1608 1.2886 1.2974 1.5045 1.5232 3.7816 3.8418 3.9303 3.9693 4.0295 4.0809 4.0931 4.1661 4.2396 4.3101 4.3946 4.4366 4.6253 4.6529 4.7223 4.7230 5.0483 5.1356 5.1833 5.2278 7.8643 7.8689 8.9814 9.0139 10.4048 10.4941 11.2648 11.2786 k = 0.2889 0.1668-0.0000 ( 3847 PWs) bands (ev): -10.6271 -10.6269 -10.3740 -10.3720 -0.1157 0.0458 0.2731 0.2777 0.3825 0.5616 1.1543 1.1564 1.2859 1.2960 1.4997 1.5185 3.7758 3.8381 3.9322 3.9683 4.0312 4.0795 4.0877 4.1642 4.2428 4.3047 4.3749 4.4247 4.5953 4.6314 4.6907 4.6988 5.0284 5.1188 5.1629 5.2057 7.9364 7.9403 8.9929 9.0209 10.3810 10.4722 11.2317 11.2429 k = 0.3000 0.1732-0.0000 ( 3851 PWs) bands (ev): -10.6142 -10.6139 -10.3695 -10.3675 -0.1211 0.0313 0.2419 0.2727 0.3423 0.5480 1.1505 1.1522 1.2829 1.2943 1.4944 1.5132 3.7707 3.8348 3.9345 3.9673 4.0330 4.0743 4.0857 4.1619 4.2463 4.2981 4.3568 4.4155 4.5652 4.6105 4.6591 4.6755 5.0088 5.1020 5.1429 5.1837 8.0048 8.0080 8.9995 9.0231 10.3580 10.4489 11.2046 11.2125 k = 0.3111 0.1796-0.0000 ( 3849 PWs) bands (ev): -10.6014 -10.6011 -10.3652 -10.3632 -0.1313 0.0055 0.2084 0.2807 0.3078 0.5397 1.1469 1.1484 1.2796 1.2923 1.4886 1.5074 3.7663 3.8322 3.9370 3.9662 4.0349 4.0673 4.0854 4.1592 4.2499 4.2907 4.3406 4.4085 4.5350 4.5903 4.6278 4.6530 4.9897 5.0852 5.1233 5.1620 8.0692 8.0718 9.0018 9.0214 10.3351 10.4240 11.1835 11.1876 k = 0.3222 0.1860-0.0000 ( 3849 PWs) bands (ev): -10.5886 -10.5883 -10.3612 -10.3592 -0.1457 -0.0267 0.1771 0.2587 0.3131 0.5368 1.1437 1.1449 1.2759 1.2900 1.4825 1.5012 3.7628 3.8302 3.9398 3.9651 4.0368 4.0600 4.0851 4.1561 4.2534 4.2829 4.3263 4.4032 4.5051 4.5706 4.5971 4.6316 4.9711 5.0685 5.1043 5.1405 8.1294 8.1315 9.0009 9.0168 10.3121 10.3973 11.1685 11.1685 k = 0.3333 0.1925-0.0000 ( 3837 PWs) bands (ev): -10.5761 -10.5758 -10.3575 -10.3556 -0.1637 -0.0617 0.1476 0.2231 0.3382 0.5391 1.1407 1.1416 1.2717 1.2873 1.4760 1.4946 3.7601 3.8288 3.9428 3.9640 4.0388 4.0528 4.0847 4.1525 4.2567 4.2753 4.3140 4.3989 4.4756 4.5512 4.5676 4.6111 4.9532 5.0520 5.0860 5.1196 8.1853 8.1869 8.9974 9.0100 10.2888 10.3691 11.1553 11.1594 k = 0.3444 0.1989-0.0000 ( 3833 PWs) bands (ev): -10.5639 -10.5635 -10.3542 -10.3522 -0.1843 -0.0976 0.1198 0.1881 0.3672 0.5458 1.1381 1.1387 1.2671 1.2841 1.4692 1.4877 3.7582 3.8280 3.9459 3.9629 4.0407 4.0458 4.0840 4.1485 4.2591 4.2681 4.3043 4.3948 4.4468 4.5299 4.5421 4.5914 4.9362 5.0356 5.0684 5.0993 8.2367 8.2380 8.9920 9.0018 10.2652 10.3397 11.1478 11.1557 k = 0.3556 0.2053-0.0000 ( 3821 PWs) bands (ev): -10.5519 -10.5515 -10.3511 -10.3492 -0.2066 -0.1329 0.0935 0.1547 0.3979 0.5563 1.1359 1.1362 1.2620 1.2803 1.4622 1.4805 3.7574 3.8278 3.9492 3.9618 4.0392 4.0425 4.0831 4.1443 4.2597 4.2615 4.2977 4.3901 4.4191 4.5049 4.5230 4.5728 4.9201 5.0193 5.0516 5.0798 8.2836 8.2846 8.9853 8.9926 10.2415 10.3098 11.1457 11.1569 k = 0.3667 0.2117-0.0000 ( 3821 PWs) bands (ev): -10.5404 -10.5399 -10.3484 -10.3466 -0.2297 -0.1670 0.0686 0.1230 0.4293 0.5699 1.1339 1.1340 1.2564 1.2759 1.4551 1.4731 3.7574 3.8282 3.9524 3.9608 4.0330 4.0440 4.0820 4.1398 4.2555 4.2579 4.2943 4.3837 4.3931 4.4801 4.5074 4.5552 4.9051 5.0032 5.0358 5.0611 8.3260 8.3268 8.9779 8.9831 10.2179 10.2797 11.1485 11.1624 k = 0.3778 0.2181-0.0000 ( 3817 PWs) bands (ev): -10.5293 -10.5288 -10.3461 -10.3444 -0.2528 -0.1995 0.0453 0.0933 0.4610 0.5856 1.1321 1.1325 1.2501 1.2708 1.4481 1.4657 3.7585 3.8291 3.9555 3.9598 4.0273 4.0454 4.0807 4.1352 4.2502 4.2542 4.2931 4.3699 4.3744 4.4583 4.4939 4.5385 4.8914 4.9873 5.0208 5.0434 8.3640 8.3647 8.9700 8.9735 10.1947 10.2501 11.1556 11.1715 k = 0.3889 0.2245-0.0000 ( 3817 PWs) bands (ev): -10.5187 -10.5183 -10.3442 -10.3425 -0.2753 -0.2300 0.0236 0.0657 0.4924 0.6027 1.1306 1.1315 1.2432 1.2649 1.4413 1.4583 3.7605 3.8304 3.9585 3.9589 4.0221 4.0464 4.0792 4.1306 4.2451 4.2493 4.2912 4.3511 4.3614 4.4408 4.4822 4.5229 4.8790 4.9717 5.0070 5.0270 8.3977 8.3983 8.9621 8.9642 10.1723 10.2215 11.1663 11.1833 k = 0.4000 0.2309-0.0000 ( 3829 PWs) bands (ev): -10.5088 -10.5083 -10.3426 -10.3410 -0.2966 -0.2582 0.0037 0.0403 0.5231 0.6205 1.1296 1.1310 1.2358 1.2581 1.4349 1.4511 3.7634 3.8319 3.9581 3.9611 4.0176 4.0470 4.0777 4.1262 4.2402 4.2439 4.2856 4.3396 4.3448 4.4275 4.4723 4.5083 4.8681 4.9563 4.9943 5.0118 8.4273 8.4279 8.9544 8.9555 10.1510 10.1942 11.1797 11.1972 k = 0.4111 0.2374-0.0000 ( 3825 PWs) bands (ev): -10.4995 -10.4990 -10.3413 -10.3399 -0.3164 -0.2840 -0.0144 0.0172 0.5527 0.6383 1.1291 1.1311 1.2278 1.2506 1.4290 1.4442 3.7674 3.8334 3.9574 3.9634 4.0141 4.0472 4.0764 4.1219 4.2351 4.2377 4.2760 4.3267 4.3360 4.4172 4.4642 4.4949 4.8588 4.9413 4.9828 4.9980 8.4530 8.4535 8.9472 8.9474 10.1312 10.1686 11.1950 11.2123 k = 0.4222 0.2438-0.0000 ( 3829 PWs) bands (ev): -10.4910 -10.4905 -10.3404 -10.3390 -0.3344 -0.3072 -0.0305 -0.0036 0.5810 0.6554 1.1291 1.1318 1.2193 1.2422 1.4238 1.4377 3.7721 3.8347 3.9568 3.9652 4.0116 4.0469 4.0752 4.1178 4.2293 4.2302 4.2659 4.3089 4.3374 4.4088 4.4576 4.4828 4.8513 4.9268 4.9726 4.9857 8.4750 8.4755 8.9402 8.9405 10.1132 10.1452 11.2114 11.2278 k = 0.4333 0.2502-0.0000 ( 3829 PWs) bands (ev): -10.4833 -10.4829 -10.3397 -10.3385 -0.3501 -0.3277 -0.0444 -0.0219 0.6075 0.6712 1.1297 1.1333 1.2106 1.2330 1.4193 1.4317 3.7777 3.8356 3.9565 3.9662 4.0104 4.0463 4.0744 4.1136 4.2208 4.2223 4.2585 4.2931 4.3412 4.4015 4.4523 4.4719 4.8455 4.9128 4.9638 4.9749 8.4935 8.4940 8.9339 8.9345 10.0972 10.1241 11.2280 11.2429 k = 0.4444 0.2566-0.0000 ( 3821 PWs) bands (ev): -10.4766 -10.4762 -10.3393 -10.3382 -0.3635 -0.3454 -0.0562 -0.0377 0.6318 0.6850 1.1310 1.1355 1.2018 1.2234 1.4157 1.4263 3.7840 3.8357 3.9564 3.9665 4.0108 4.0453 4.0741 4.1092 4.2107 4.2141 4.2541 4.2805 4.3461 4.3950 4.4480 4.4624 4.8417 4.8997 4.9564 4.9656 8.5088 8.5092 8.9286 8.9294 10.0836 10.1057 11.2438 11.2569 k = 0.4556 0.2630-0.0000 ( 3829 PWs) bands (ev): -10.4709 -10.4706 -10.3390 -10.3381 -0.3744 -0.3603 -0.0656 -0.0511 0.6534 0.6963 1.1329 1.1384 1.1933 1.2134 1.4129 1.4216 3.7908 3.8347 3.9565 3.9659 4.0128 4.0438 4.0742 4.1044 4.2011 4.2051 4.2518 4.2711 4.3512 4.3892 4.4444 4.4544 4.8397 4.8874 4.9504 4.9577 8.5210 8.5213 8.9242 8.9250 10.0726 10.0899 11.2582 11.2691 k = 0.4667 0.2694-0.0000 ( 3827 PWs) bands (ev): -10.4664 -10.4661 -10.3389 -10.3382 -0.3827 -0.3723 -0.0726 -0.0619 0.6721 0.7045 1.1356 1.1418 1.1856 1.2035 1.4110 1.4177 3.7979 3.8325 3.9568 3.9646 4.0163 4.0417 4.0751 4.0992 4.1932 4.1966 4.2510 4.2645 4.3565 4.3840 4.4416 4.4480 4.8397 4.8762 4.9460 4.9514 8.5303 8.5306 8.9209 8.9216 10.0643 10.0771 11.2706 11.2789 k = 0.4778 0.2758-0.0000 ( 3826 PWs) bands (ev): -10.4630 -10.4628 -10.3388 -10.3383 -0.3882 -0.3813 -0.0772 -0.0701 0.6874 0.7091 1.1389 1.1450 1.1798 1.1940 1.4100 1.4145 3.8051 3.8290 3.9575 3.9630 4.0209 4.0389 4.0768 4.0937 4.1874 4.1897 4.2512 4.2597 4.3615 4.3793 4.4396 4.4433 4.8415 4.8663 4.9430 4.9467 8.5368 8.5370 8.9185 8.9191 10.0588 10.0673 11.2802 11.2859 k = 0.4889 0.2823-0.0000 ( 3836 PWs) bands (ev): -10.4610 -10.4609 -10.3387 -10.3385 -0.3908 -0.3874 -0.0792 -0.0757 0.6989 0.7098 1.1424 1.1466 1.1773 1.1857 1.4098 1.4121 3.8121 3.8243 3.9585 3.9614 4.0260 4.0353 4.0796 4.0882 4.1839 4.1851 4.2521 4.2563 4.3662 4.3749 4.4385 4.4401 4.8452 4.8577 4.9416 4.9434 8.5407 8.5408 8.9172 8.9175 10.0563 10.0606 11.2868 11.2896 k = 0.5000 0.2887-0.0000 ( 3850 PWs) bands (ev): -10.4603 -10.4603 -10.3386 -10.3386 -0.3906 -0.3906 -0.0788 -0.0788 0.7064 0.7064 1.1455 1.1455 1.1796 1.1796 1.4105 1.4105 3.8185 3.8185 3.9597 3.9597 4.0309 4.0309 4.0834 4.0834 4.1832 4.1832 4.2538 4.2538 4.3706 4.3706 4.4386 4.4386 4.8505 4.8505 4.9417 4.9417 8.5420 8.5420 8.9168 8.9168 10.0568 10.0568 11.2899 11.2899 k = 0.5000 0.2887-0.0000 ( 3850 PWs) bands (ev): -10.4603 -10.4603 -10.3386 -10.3386 -0.3906 -0.3906 -0.0788 -0.0788 0.7064 0.7064 1.1455 1.1455 1.1796 1.1796 1.4105 1.4105 3.8185 3.8185 3.9597 3.9597 4.0309 4.0309 4.0834 4.0834 4.1832 4.1832 4.2538 4.2538 4.3706 4.3706 4.4386 4.4386 4.8505 4.8505 4.9417 4.9417 8.5420 8.5420 8.9168 8.9168 10.0568 10.0568 11.2899 11.2899 k = 0.4936 0.2998-0.0000 ( 3830 PWs) bands (ev): -10.4601 -10.4600 -10.3386 -10.3385 -0.3902 -0.3892 -0.0784 -0.0779 0.7041 0.7095 1.1410 1.1462 1.1745 1.1831 1.4048 1.4139 3.8154 3.8220 3.9509 3.9678 4.0261 4.0358 4.0813 4.0854 4.1813 4.1833 4.2536 4.2544 4.3657 4.3764 4.4384 4.4393 4.8391 4.8603 4.9316 4.9501 8.5449 8.5479 8.9209 8.9240 10.0548 10.0592 11.2896 11.2899 k = 0.4872 0.3109-0.0000 ( 3834 PWs) bands (ev): -10.4595 -10.4594 -10.3386 -10.3385 -0.3879 -0.3859 -0.0769 -0.0758 0.7022 0.7131 1.1328 1.1432 1.1679 1.1851 1.3967 1.4150 3.8124 3.8255 3.9412 3.9747 4.0215 4.0403 4.0792 4.0871 4.1778 4.1814 4.2534 4.2557 4.3616 4.3829 4.4387 4.4403 4.8259 4.8677 4.9201 4.9565 8.5563 8.5623 8.9361 8.9423 10.0531 10.0617 11.2887 11.2893 k = 0.4808 0.3220-0.0000 ( 3824 PWs) bands (ev): -10.4585 -10.4584 -10.3386 -10.3384 -0.3838 -0.3808 -0.0741 -0.0725 0.7008 0.7176 1.1208 1.1367 1.1598 1.1854 1.3863 1.4138 3.8096 3.8292 3.9308 3.9799 4.0175 4.0444 4.0772 4.0886 4.1733 4.1776 4.2530 4.2579 4.3583 4.3900 4.4397 4.4415 4.8115 4.8721 4.9082 4.9609 8.5760 8.5852 8.9621 8.9715 10.0516 10.0644 11.2874 11.2885 k = 0.4744 0.3331-0.0000 ( 3816 PWs) bands (ev): -10.4572 -10.4570 -10.3386 -10.3383 -0.3779 -0.3738 -0.0702 -0.0680 0.6997 0.7227 1.1050 1.1267 1.1503 1.1840 1.3740 1.4104 3.8070 3.8328 3.9199 3.9824 4.0151 4.0478 4.0758 4.0899 4.1680 4.1721 4.2522 4.2609 4.3558 4.3975 4.4413 4.4428 4.7958 4.8710 4.8984 4.9633 8.6038 8.6162 8.9986 9.0113 10.0502 10.0670 11.2858 11.2876 k = 0.4679 0.3442-0.0000 ( 3808 PWs) bands (ev): -10.4554 -10.4552 -10.3385 -10.3382 -0.3702 -0.3650 -0.0651 -0.0623 0.6987 0.7286 1.0857 1.1137 1.1392 1.1808 1.3599 1.4051 3.8046 3.8364 3.9085 3.9815 4.0151 4.0497 4.0756 4.0911 4.1623 4.1654 4.2511 4.2648 4.3538 4.4054 4.4435 4.4442 4.7793 4.8614 4.8939 4.9635 8.6391 8.6548 9.0451 9.0612 10.0488 10.0693 11.2839 11.2867 k = 0.4615 0.3553-0.0000 ( 3816 PWs) bands (ev): -10.4533 -10.4531 -10.3385 -10.3381 -0.3607 -0.3544 -0.0589 -0.0555 0.6975 0.7352 1.0629 1.0981 1.1266 1.1754 1.3445 1.3980 3.8024 3.8396 3.8967 3.9773 4.0170 4.0498 4.0770 4.0922 4.1565 4.1577 4.2497 4.2694 4.3521 4.4134 4.4453 4.4463 4.7621 4.8461 4.8922 4.9617 8.6812 8.7004 9.1006 9.1204 10.0472 10.0710 11.2821 11.2861 k = 0.4551 0.3664-0.0000 ( 3812 PWs) bands (ev): -10.4508 -10.4506 -10.3385 -10.3380 -0.3496 -0.3420 -0.0517 -0.0476 0.6958 0.7424 1.0370 1.0803 1.1124 1.1677 1.3283 1.3893 3.8005 3.8426 3.8846 3.9713 4.0198 4.0483 4.0799 4.0934 4.1495 4.1510 4.2483 4.2746 4.3507 4.4214 4.4464 4.4497 4.7446 4.8283 4.8904 4.9580 8.7297 8.7525 9.1645 9.1882 10.0452 10.0719 11.2807 11.2863 k = 0.4487 0.3775-0.0000 ( 3800 PWs) bands (ev): -10.4480 -10.4478 -10.3385 -10.3380 -0.3368 -0.3278 -0.0435 -0.0387 0.6932 0.7502 1.0082 1.0612 1.0966 1.1571 1.3118 1.3794 3.7987 3.8449 3.8724 3.9645 4.0227 4.0455 4.0837 4.0946 4.1412 4.1461 4.2469 4.2805 4.3494 4.4292 4.4476 4.4536 4.7270 4.8092 4.8874 4.9523 8.7836 8.8102 9.2356 9.2635 10.0426 10.0716 11.2800 11.2879 k = 0.4423 0.3886-0.0000 ( 3804 PWs) bands (ev): -10.4449 -10.4446 -10.3386 -10.3380 -0.3224 -0.3120 -0.0343 -0.0288 0.6891 0.7582 0.9772 1.0414 1.0793 1.1434 1.2956 1.3683 3.7970 3.8462 3.8601 3.9574 4.0250 4.0420 4.0877 4.0957 4.1332 4.1422 4.2456 4.2869 4.3482 4.4359 4.4497 4.4578 4.7094 4.7895 4.8831 4.9447 8.8423 8.8729 9.3128 9.3452 10.0392 10.0697 11.2807 11.2913 k = 0.4359 0.3997-0.0000 ( 3806 PWs) bands (ev): -10.4415 -10.4411 -10.3387 -10.3380 -0.3065 -0.2944 -0.0243 -0.0179 0.6828 0.7661 0.9446 1.0217 1.0607 1.1265 1.2802 1.3564 3.7955 3.8464 3.8479 3.9507 4.0266 4.0379 4.0911 4.0963 4.1262 4.1398 4.2444 4.2939 4.3471 4.4397 4.4541 4.4624 4.6921 4.7694 4.8773 4.9353 8.9048 8.9395 9.3946 9.4317 10.0346 10.0660 11.2835 11.2975 k = 0.4295 0.4108-0.0000 ( 3812 PWs) bands (ev): -10.4378 -10.4374 -10.3389 -10.3382 -0.2892 -0.2753 -0.0136 -0.0062 0.6736 0.7726 0.9118 1.0030 1.0412 1.1063 1.2658 1.3437 3.7940 3.8360 3.8451 3.9449 4.0275 4.0336 4.0924 4.0958 4.1217 4.1398 4.2434 4.3015 4.3459 4.4405 4.4613 4.4672 4.6754 4.7494 4.8702 4.9243 8.9704 9.0094 9.4793 9.5215 10.0288 10.0601 11.2895 11.3076 k = 0.4231 0.4219-0.0000 ( 3816 PWs) bands (ev): -10.4338 -10.4333 -10.3392 -10.3384 -0.2706 -0.2546 -0.0022 0.0063 0.6609 0.7751 0.8820 0.9857 1.0215 1.0833 1.2525 1.3304 3.7926 3.8246 3.8421 3.9405 4.0278 4.0290 4.0902 4.0938 4.1212 4.1423 4.2426 4.3097 4.3449 4.4396 4.4696 4.4723 4.6594 4.7295 4.8618 4.9117 9.0382 9.0817 9.5649 9.6124 10.0217 10.0519 11.2999 11.3226 k = 0.4167 0.4330-0.0000 ( 3820 PWs) bands (ev): -10.4296 -10.4291 -10.3396 -10.3388 -0.2509 -0.2324 0.0097 0.0195 0.6440 0.7673 0.8616 0.9693 1.0033 1.0579 1.2399 1.3166 3.7913 3.8137 3.8374 3.9375 4.0244 4.0276 4.0848 4.0903 4.1241 4.1474 4.2420 4.3186 4.3439 4.4378 4.4775 4.4784 4.6443 4.7102 4.8522 4.8975 9.1074 9.1554 9.6494 9.7021 10.0133 10.0413 11.3163 11.3442 k = 0.4103 0.4441-0.0000 ( 3812 PWs) bands (ev): -10.4251 -10.4246 -10.3402 -10.3393 -0.2301 -0.2089 0.0220 0.0334 0.6228 0.7441 0.8560 0.9519 0.9892 1.0308 1.2279 1.3024 3.7900 3.8036 3.8314 3.9360 4.0197 4.0270 4.0780 4.0858 4.1289 4.1545 4.2416 4.3280 4.3431 4.4352 4.4829 4.4874 4.6303 4.6915 4.8415 4.8820 9.1772 9.2298 9.7303 9.7878 10.0039 10.0284 11.3404 11.3738 k = 0.4038 0.4552-0.0000 ( 3820 PWs) bands (ev): -10.4206 -10.4200 -10.3409 -10.3400 -0.2086 -0.1842 0.0346 0.0479 0.5975 0.7100 0.8611 0.9321 0.9812 1.0029 1.2161 1.2878 3.7879 3.7950 3.8242 3.9357 4.0148 4.0261 4.0707 4.0806 4.1345 4.1630 4.2413 4.3380 4.3423 4.4319 4.4884 4.4963 4.6175 4.6736 4.8298 4.8651 9.2469 9.3040 9.8051 9.8658 9.9944 10.0134 11.3744 11.4130 k = 0.3974 0.4663-0.0000 ( 3820 PWs) bands (ev): -10.4158 -10.4152 -10.3418 -10.3409 -0.1866 -0.1583 0.0473 0.0629 0.5687 0.6707 0.8713 0.9107 0.9748 0.9788 1.2044 1.2728 3.7829 3.7903 3.8164 3.9363 4.0100 4.0250 4.0635 4.0751 4.1405 4.1724 4.2414 4.3416 4.3486 4.4281 4.4939 4.5049 4.6060 4.6570 4.8173 4.8471 9.3158 9.3773 9.8714 9.9286 9.9900 9.9969 11.4198 11.4631 k = 0.3910 0.4774-0.0000 ( 3820 PWs) bands (ev): -10.4109 -10.4103 -10.3430 -10.3420 -0.1645 -0.1316 0.0600 0.0786 0.5369 0.6291 0.8834 0.8888 0.9477 0.9807 1.1924 1.2573 3.7758 3.7886 3.8083 3.9377 4.0052 4.0240 4.0565 4.0694 4.1467 4.1821 4.2421 4.3410 4.3595 4.4239 4.4991 4.5128 4.5962 4.6421 4.8042 4.8280 9.3832 9.4489 9.9258 9.9505 9.9808 10.0146 11.4780 11.5248 k = 0.3846 0.4885-0.0000 ( 3816 PWs) bands (ev): -10.4060 -10.4052 -10.3443 -10.3433 -0.1426 -0.1043 0.0728 0.0949 0.5031 0.5867 0.8675 0.8933 0.9252 0.9861 1.1802 1.2414 3.7692 3.7875 3.8002 3.9396 4.0004 4.0230 4.0500 4.0638 4.1529 4.1915 4.2439 4.3405 4.3703 4.4195 4.5039 4.5194 4.5883 4.6296 4.7907 4.8081 9.4486 9.5181 9.9434 9.9489 9.9838 10.0548 11.5492 11.5980 k = 0.3782 0.4996-0.0000 ( 3820 PWs) bands (ev): -10.4010 -10.4002 -10.3460 -10.3450 -0.1215 -0.0768 0.0855 0.1120 0.4678 0.5442 0.8476 0.8851 0.9235 0.9942 1.1675 1.2250 3.7634 3.7866 3.7923 3.9418 3.9956 4.0220 4.0440 4.0584 4.1590 4.1994 4.2476 4.3400 4.3799 4.4160 4.5075 4.5237 4.5829 4.6204 4.7768 4.7873 9.5114 9.5842 9.9324 9.9340 10.0126 10.0860 11.6322 11.6812 k = 0.3718 0.5107-0.0000 ( 3816 PWs) bands (ev): -10.3959 -10.3951 -10.3479 -10.3469 -0.1018 -0.0499 0.0984 0.1302 0.4318 0.5021 0.8296 0.8642 0.9371 1.0045 1.1545 1.2081 3.7588 3.7849 3.7858 3.9443 3.9909 4.0213 4.0386 4.0531 4.1651 4.2048 4.2542 4.3395 4.3854 4.4163 4.5097 4.5247 4.5806 4.6157 4.7630 4.7659 9.5710 9.6460 9.9150 9.9217 10.0344 10.1049 11.7243 11.7716 k = 0.3654 0.5218-0.0000 ( 3810 PWs) bands (ev): -10.3909 -10.3900 -10.3502 -10.3491 -0.0842 -0.0243 0.1122 0.1498 0.3956 0.4609 0.8142 0.8437 0.9534 1.0165 1.1412 1.1906 3.7552 3.7781 3.7851 3.9471 3.9863 4.0210 4.0339 4.0482 4.1710 4.2074 4.2638 4.3390 4.3838 4.4232 4.5100 4.5221 4.5815 4.6158 4.7443 4.7495 9.6268 9.7024 9.8959 9.9136 10.0468 10.1120 11.8214 11.8650 k = 0.3590 0.5329-0.0000 ( 3806 PWs) bands (ev): -10.3860 -10.3850 -10.3527 -10.3517 -0.0693 -0.0016 0.1277 0.1711 0.3597 0.4209 0.8017 0.8255 0.9704 1.0300 1.1276 1.1725 3.7528 3.7720 3.7844 3.9501 3.9817 4.0209 4.0300 4.0437 4.1767 4.2077 4.2758 4.3385 4.3772 4.4344 4.5085 4.5164 4.5855 4.6201 4.7225 4.7365 9.6782 9.7506 9.8775 9.9109 10.0509 10.1085 11.9174 11.9553 k = 0.3526 0.5440-0.0000 ( 3806 PWs) bands (ev): -10.3811 -10.3800 -10.3557 -10.3546 -0.0577 0.0168 0.1462 0.1943 0.3246 0.3825 0.7925 0.8104 0.9873 1.0447 1.1142 1.1538 3.7516 3.7665 3.7838 3.9533 3.9772 4.0211 4.0268 4.0396 4.1822 4.2063 4.2893 4.3378 4.3681 4.4470 4.5057 4.5091 4.5920 4.6272 4.7011 4.7245 9.7241 9.7866 9.8601 9.9179 10.0488 10.0961 12.0053 12.0348 k = 0.3462 0.5551-0.0000 ( 3800 PWs) bands (ev): -10.3763 -10.3752 -10.3590 -10.3580 -0.0495 0.0297 0.1685 0.2194 0.2908 0.3460 0.7868 0.7987 1.0030 1.0604 1.1020 1.1345 3.7515 3.7619 3.7833 3.9567 3.9728 4.0218 4.0246 4.0361 4.1874 4.2039 4.3037 4.3371 4.3575 4.4599 4.5014 4.5022 4.5999 4.6357 4.6807 4.7143 9.7629 9.8070 9.8441 9.9374 10.0432 10.0764 12.0766 12.0955 k = 0.3397 0.5662-0.0000 ( 3794 PWs) bands (ev): -10.3718 -10.3705 -10.3626 -10.3617 -0.0448 0.0369 0.1945 0.2420 0.2631 0.3117 0.7846 0.7906 1.0154 1.0769 1.0931 1.1147 3.7527 3.7580 3.7829 3.9604 3.9686 4.0225 4.0232 4.0335 4.1922 4.2006 4.3184 4.3361 4.3456 4.4714 4.4949 4.4983 4.6078 4.6443 4.6628 4.7070 9.7925 9.8156 9.8295 9.9646 10.0375 10.0524 12.1239 12.1314 k = 0.3333 0.5774-0.0000 ( 3792 PWs) bands (ev): -10.3687 -10.3664 -10.3654 -10.3654 -0.0433 0.0391 0.2231 0.2231 0.2804 0.2804 0.7859 0.7859 1.0203 1.0915 1.0915 1.0966 3.7549 3.7549 3.7827 3.9644 3.9644 4.0229 4.0229 4.0325 4.1967 4.1967 4.3329 4.3329 4.3351 4.4770 4.4940 4.4940 4.6120 4.6514 4.6514 4.7042 9.8072 9.8189 9.8189 9.9819 10.0359 10.0359 12.1416 12.1416 k = 0.3333 0.5774-0.0000 ( 3792 PWs) bands (ev): -10.3687 -10.3664 -10.3654 -10.3654 -0.0433 0.0391 0.2231 0.2231 0.2804 0.2804 0.7859 0.7859 1.0203 1.0915 1.0915 1.0966 3.7549 3.7549 3.7827 3.9644 3.9644 4.0229 4.0229 4.0325 4.1967 4.1967 4.3329 4.3329 4.3351 4.4770 4.4940 4.4940 4.6120 4.6514 4.6514 4.7042 9.8072 9.8189 9.8189 9.9819 10.0359 10.0359 12.1416 12.1416 k = 0.3269 0.5662-0.0000 ( 3792 PWs) bands (ev): -10.3720 -10.3706 -10.3625 -10.3616 -0.0446 0.0373 0.1942 0.2420 0.2636 0.3113 0.7845 0.7905 1.0157 1.0725 1.0996 1.1123 3.7526 3.7580 3.7830 3.9603 3.9687 4.0222 4.0235 4.0336 4.1923 4.2006 4.3194 4.3335 4.3472 4.4736 4.4894 4.5014 4.6070 4.6523 4.6558 4.7073 9.7952 9.8211 9.8219 9.9619 10.0412 10.0513 12.1276 12.1292 k = 0.3205 0.5551-0.0000 ( 3792 PWs) bands (ev): -10.3769 -10.3757 -10.3586 -10.3575 -0.0481 0.0325 0.1665 0.2202 0.2913 0.3443 0.7859 0.7982 1.0046 1.0507 1.1143 1.1305 3.7510 3.7616 3.7841 3.9564 3.9732 4.0209 4.0252 4.0367 4.1874 4.2039 4.3057 4.3318 4.3601 4.4683 4.4842 4.5094 4.5972 4.6588 4.6621 4.7158 9.7740 9.8221 9.8241 9.9234 10.0534 10.0786 12.0849 12.0977 k = 0.3141 0.5440-0.0000 ( 3795 PWs) bands (ev): -10.3824 -10.3812 -10.3549 -10.3537 -0.0531 0.0256 0.1407 0.1963 0.3244 0.3787 0.7895 0.8085 0.9909 1.0284 1.1323 1.1490 3.7502 3.7651 3.7868 3.9526 3.9781 4.0196 4.0279 4.0413 4.1822 4.2063 4.2920 4.3298 4.3713 4.4632 4.4785 4.5153 4.5888 4.6626 4.6754 4.7279 9.7451 9.8208 9.8285 9.8788 10.0700 10.1052 12.0209 12.0484 k = 0.3077 0.5329-0.0000 ( 3807 PWs) bands (ev): -10.3884 -10.3873 -10.3515 -10.3502 -0.0590 0.0175 0.1169 0.1748 0.3580 0.4139 0.7947 0.8211 0.9768 1.0056 1.1517 1.1679 3.7501 3.7675 3.7919 3.9488 3.9832 4.0185 4.0316 4.0470 4.1768 4.2076 4.2788 4.3275 4.3794 4.4587 4.4726 4.5182 4.5843 4.6691 4.6902 4.7420 9.7089 9.8208 9.8242 9.8413 10.0881 10.1289 11.9427 11.9825 k = 0.3013 0.5218-0.0000 ( 3817 PWs) bands (ev): -10.3949 -10.3938 -10.3484 -10.3470 -0.0652 0.0089 0.0953 0.1558 0.3911 0.4498 0.8004 0.8354 0.9638 0.9827 1.1719 1.1868 3.7507 3.7688 3.7996 3.9451 3.9885 4.0178 4.0363 4.0539 4.1713 4.2073 4.2669 4.3249 4.3833 4.4552 4.4679 4.5183 4.5845 4.6789 4.7062 4.7576 9.6667 9.7751 9.8232 9.8475 10.1061 10.1491 11.8555 11.9032 k = 0.2949 0.5107-0.0000 ( 3817 PWs) bands (ev): -10.4019 -10.4008 -10.3456 -10.3441 -0.0713 0.0005 0.0759 0.1395 0.4230 0.4859 0.8054 0.8508 0.9535 0.9600 1.1924 1.2059 3.7520 3.7692 3.8097 3.9416 3.9940 4.0176 4.0419 4.0620 4.1660 4.2050 4.2570 4.3220 4.3819 4.4525 4.4659 4.5161 4.5892 4.6917 4.7230 4.7740 9.6195 9.7200 9.8279 9.8595 10.1228 10.1656 11.7632 11.8154 k = 0.2885 0.4996-0.0000 ( 3811 PWs) bands (ev): -10.4094 -10.4084 -10.3432 -10.3416 -0.0767 -0.0071 0.0587 0.1259 0.4529 0.5220 0.8087 0.8660 0.9386 0.9474 1.2131 1.2249 3.7538 3.7692 3.8217 3.9382 3.9995 4.0180 4.0482 4.0709 4.1611 4.2004 4.2499 4.3189 4.3756 4.4507 4.4669 4.5123 4.5981 4.7071 4.7404 4.7912 9.5684 9.6618 9.8346 9.8742 10.1381 10.1785 11.6685 11.7228 k = 0.2821 0.4885-0.0000 ( 3813 PWs) bands (ev): -10.4174 -10.4164 -10.3411 -10.3395 -0.0811 -0.0134 0.0440 0.1148 0.4797 0.5578 0.8097 0.8762 0.9233 0.9467 1.2337 1.2437 3.7561 3.7690 3.8353 3.9349 4.0049 4.0192 4.0551 4.0802 4.1570 4.1941 4.2452 4.3155 4.3657 4.4496 4.4703 4.5076 4.6104 4.7245 4.7584 4.8089 9.5138 9.6010 9.8427 9.8910 10.1520 10.1881 11.5732 11.6283 k = 0.2756 0.4774-0.0000 ( 3809 PWs) bands (ev): -10.4259 -10.4249 -10.3395 -10.3378 -0.0842 -0.0180 0.0316 0.1063 0.5022 0.5929 0.8094 0.8704 0.9249 0.9513 1.2541 1.2624 3.7589 3.7687 3.8503 3.9317 4.0097 4.0215 4.0621 4.0890 4.1552 4.1874 4.2422 4.3120 4.3542 4.4492 4.4752 4.5028 4.6256 4.7433 4.7769 4.8270 9.4561 9.5376 9.8514 9.9095 10.1651 10.1951 11.4789 11.5339 k = 0.2692 0.4663-0.0000 ( 3813 PWs) bands (ev): -10.4348 -10.4339 -10.3383 -10.3365 -0.0859 -0.0206 0.0218 0.1005 0.5188 0.6266 0.8097 0.8529 0.9397 0.9604 1.2743 1.2808 3.7621 3.7684 3.8664 3.9287 4.0135 4.0254 4.0686 4.0955 4.1571 4.1819 4.2403 4.3081 4.3423 4.4491 4.4810 4.4984 4.6429 4.7633 4.7958 4.8456 9.3956 9.4717 9.8598 9.9286 10.1781 10.2003 11.3866 11.4408 k = 0.2628 0.4552-0.0000 ( 3821 PWs) bands (ev): -10.4443 -10.4434 -10.3374 -10.3357 -0.0861 -0.0209 0.0145 0.0972 0.5280 0.6579 0.8132 0.8337 0.9582 0.9728 1.2940 1.2988 3.7656 3.7682 3.8832 3.9263 4.0165 4.0304 4.0739 4.0982 4.1646 4.1792 4.2387 4.3037 4.3311 4.4490 4.4874 4.4950 4.6619 4.7842 4.8150 4.8644 9.3323 9.4033 9.8666 9.9471 10.1922 10.2052 11.2973 11.3502 k = 0.2564 0.4441-0.0000 ( 3821 PWs) bands (ev): -10.4542 -10.4533 -10.3371 -10.3352 -0.0847 -0.0187 0.0100 0.0965 0.5290 0.6845 0.8178 0.8215 0.9779 0.9874 1.3134 1.3164 3.7681 3.7694 3.8990 3.9260 4.0192 4.0361 4.0774 4.0972 4.1777 4.1805 4.2374 4.2985 4.3216 4.4483 4.4935 4.4943 4.6825 4.8059 4.8346 4.8836 9.2664 9.3325 9.8705 9.9629 10.2087 10.2119 11.2116 11.2629 k = 0.2500 0.4330-0.0000 ( 3825 PWs) bands (ev): -10.4645 -10.4637 -10.3371 -10.3352 -0.0819 -0.0140 0.0084 0.0984 0.5220 0.7013 0.8107 0.8349 0.9979 1.0033 1.3322 1.3335 3.7682 3.7735 3.9079 3.9333 4.0219 4.0417 4.0787 4.0941 4.1863 4.1951 4.2362 4.2922 4.3145 4.4466 4.4942 4.5019 4.7042 4.8283 4.8544 4.9029 9.1980 9.2591 9.8704 9.9734 10.2231 10.2287 11.1302 11.1795 k = 0.2436 0.4219-0.0000 ( 3823 PWs) bands (ev): -10.4752 -10.4745 -10.3376 -10.3357 -0.0780 -0.0065 0.0100 0.1029 0.5084 0.7033 0.8180 0.8527 1.0179 1.0199 1.3501 1.3504 3.7686 3.7777 3.9083 3.9496 4.0247 4.0468 4.0786 4.0904 4.1965 4.2157 4.2351 4.2850 4.3101 4.4439 4.4975 4.5100 4.7270 4.8511 4.8745 4.9224 9.1269 9.1833 9.8652 9.9763 10.2411 10.2533 11.0535 11.1006 k = 0.2372 0.4108-0.0000 ( 3819 PWs) bands (ev): -10.4864 -10.4857 -10.3385 -10.3365 -0.0735 0.0038 0.0149 0.1099 0.4896 0.6929 0.8373 0.8736 1.0369 1.0375 1.3660 1.3679 3.7691 3.7822 3.9060 3.9683 4.0276 4.0505 4.0782 4.0874 4.2103 4.2343 4.2386 4.2776 4.3080 4.4405 4.5030 4.5188 4.7505 4.8745 4.8947 4.9421 9.0533 9.1049 9.8543 9.9702 10.2672 10.2830 10.9820 11.0265 k = 0.2308 0.3997-0.0000 ( 3819 PWs) bands (ev): -10.4979 -10.4972 -10.3398 -10.3378 -0.0686 0.0168 0.0235 0.1194 0.4672 0.6770 0.8623 0.8965 1.0538 1.0567 1.3813 1.3847 3.7700 3.7867 3.9030 3.9867 4.0303 4.0522 4.0788 4.0863 4.2254 4.2355 4.2631 4.2705 4.3081 4.4368 4.5104 4.5284 4.7747 4.8982 4.9151 4.9619 8.9772 9.0241 9.8377 9.9554 10.3012 10.3178 10.9159 10.9577 k = 0.2244 0.3886-0.0000 ( 3815 PWs) bands (ev): -10.5097 -10.5091 -10.3416 -10.3396 -0.0637 0.0326 0.0358 0.1311 0.4423 0.6595 0.8891 0.9203 1.0706 1.0752 1.3959 1.4007 3.7711 3.7913 3.8997 4.0025 4.0325 4.0519 4.0824 4.0874 4.2308 4.2493 4.2641 4.2874 4.3121 4.4333 4.5195 4.5387 4.7995 4.9222 4.9356 4.9817 8.8987 8.9410 9.8153 9.9328 10.3421 10.3577 10.8555 10.8944 k = 0.2179 0.3775-0.0000 ( 3821 PWs) bands (ev): -10.5219 -10.5213 -10.3437 -10.3417 -0.0593 0.0511 0.0518 0.1449 0.4160 0.6423 0.9161 0.9445 1.0870 1.0931 1.4097 1.4158 3.7725 3.7961 3.8965 4.0140 4.0333 4.0511 4.0900 4.0906 4.2316 4.2584 4.2702 4.3036 4.3276 4.4302 4.5300 4.5499 4.8247 4.9465 4.9562 5.0016 8.8177 8.8555 9.7876 9.9036 10.3886 10.4022 10.8010 10.8369 k = 0.2115 0.3664-0.0000 ( 3821 PWs) bands (ev): -10.5343 -10.5338 -10.3463 -10.3442 -0.0556 0.0714 0.0722 0.1602 0.3893 0.6267 0.9426 0.9685 1.1030 1.1101 1.4226 1.4301 3.7743 3.8009 3.8934 4.0206 4.0318 4.0519 4.0932 4.1034 4.2329 4.2533 4.2931 4.3114 4.3549 4.4281 4.5420 4.5621 4.8504 4.9710 4.9768 5.0215 8.7344 8.7678 9.7547 9.8685 10.4397 10.4509 10.7526 10.7853 k = 0.2051 0.3553-0.0000 ( 3823 PWs) bands (ev): -10.5470 -10.5465 -10.3492 -10.3471 -0.0529 0.0944 0.0956 0.1763 0.3638 0.6133 0.9683 0.9920 1.1183 1.1264 1.4348 1.4435 3.7765 3.8058 3.8905 4.0236 4.0284 4.0545 4.0963 4.1189 4.2356 4.2488 4.3167 4.3192 4.3855 4.4279 4.5553 4.5754 4.8763 4.9955 4.9975 5.0414 8.6490 8.6781 9.7171 9.8282 10.4946 10.5033 10.7105 10.7398 k = 0.1987 0.3442-0.0000 ( 3827 PWs) bands (ev): -10.5599 -10.5595 -10.3525 -10.3504 -0.0514 0.1206 0.1208 0.1914 0.3417 0.6027 0.9930 1.0147 1.1330 1.1417 1.4462 1.4560 3.7790 3.8108 3.8880 4.0240 4.0245 4.0580 4.0990 4.1346 4.2405 4.2449 4.3285 4.3397 4.4175 4.4306 4.5699 4.5899 4.9023 5.0183 5.0198 5.0615 8.5614 8.5866 9.6749 9.7831 10.5521 10.5588 10.6752 10.7008 k = 0.1923 0.3331-0.0000 ( 3829 PWs) bands (ev): -10.5730 -10.5726 -10.3561 -10.3540 -0.0515 0.1462 0.1497 0.2029 0.3274 0.5956 1.0165 1.0366 1.1469 1.1561 1.4567 1.4676 3.7819 3.8159 3.8859 4.0194 4.0244 4.0621 4.1011 4.1485 4.2413 4.2482 4.3397 4.3601 4.4386 4.4503 4.5859 4.6058 4.9285 5.0392 5.0439 5.0819 8.4720 8.4933 9.6282 9.7335 10.6068 10.6151 10.6517 10.6700 k = 0.1859 0.3220-0.0000 ( 3833 PWs) bands (ev): -10.5861 -10.5858 -10.3600 -10.3579 -0.0534 0.1650 0.1815 0.2124 0.3262 0.5922 1.0389 1.0574 1.1601 1.1696 1.4663 1.4782 3.7853 3.8211 3.8842 4.0148 4.0239 4.0662 4.1028 4.1592 4.2382 4.2589 4.3530 4.3757 4.4540 4.4834 4.6033 4.6235 4.9545 5.0602 5.0674 5.1027 8.3809 8.3986 9.5774 9.6796 10.6124 10.6336 10.6858 10.6860 k = 0.1795 0.3109-0.0000 ( 3833 PWs) bands (ev): -10.5994 -10.5991 -10.3642 -10.3621 -0.0574 0.1627 0.2159 0.2331 0.3392 0.5930 1.0600 1.0772 1.1726 1.1821 1.4752 1.4879 3.7890 3.8265 3.8830 4.0106 4.0232 4.0703 4.1042 4.1666 4.2354 4.2719 4.3681 4.3870 4.4767 4.5163 4.6223 4.6432 4.9804 5.0814 5.0899 5.1242 8.2883 8.3026 9.5225 9.6215 10.5967 10.6152 10.7470 10.7497 k = 0.1731 0.2998-0.0000 ( 3821 PWs) bands (ev): -10.6127 -10.6124 -10.3687 -10.3666 -0.0635 0.1438 0.2525 0.2647 0.3620 0.5981 1.0799 1.0959 1.1843 1.1937 1.4832 1.4967 3.7933 3.8320 3.8824 4.0067 4.0225 4.0741 4.1056 4.1713 4.2330 4.2855 4.3850 4.3970 4.5043 4.5484 4.6429 4.6653 5.0058 5.1028 5.1112 5.1466 8.1944 8.2055 9.4637 9.5595 10.5851 10.6006 10.8125 10.8172 k = 0.1667 0.2887-0.0000 ( 3813 PWs) bands (ev): -10.6260 -10.6257 -10.3734 -10.3713 -0.0719 0.1184 0.2912 0.3011 0.3906 0.6075 1.0986 1.1135 1.1952 1.2044 1.4904 1.5047 3.7979 3.8376 3.8823 4.0033 4.0218 4.0772 4.1075 4.1742 4.2310 4.2978 4.4035 4.4085 4.5344 4.5793 4.6654 4.6900 5.0307 5.1245 5.1312 5.1699 8.0994 8.1076 9.4012 9.4937 10.5788 10.5916 10.8800 10.8867 k = 0.1603 0.2776-0.0000 ( 3813 PWs) bands (ev): -10.6392 -10.6390 -10.3782 -10.3762 -0.0824 0.0903 0.3319 0.3401 0.4230 0.6210 1.1161 1.1299 1.2055 1.2142 1.4968 1.5117 3.8029 3.8433 3.8827 4.0001 4.0211 4.0792 4.1099 4.1758 4.2292 4.3074 4.4233 4.4235 4.5655 4.6087 4.6897 4.7174 5.0548 5.1466 5.1499 5.1938 8.0035 8.0089 9.3350 9.4243 10.5782 10.5883 10.9490 10.9574 k = 0.1538 0.2665-0.0000 ( 3823 PWs) bands (ev): -10.6523 -10.6522 -10.3833 -10.3813 -0.0948 0.0612 0.3742 0.3811 0.4580 0.6384 1.1325 1.1452 1.2150 1.2232 1.5026 1.5180 3.8083 3.8491 3.8836 3.9974 4.0205 4.0802 4.1131 4.1767 4.2278 4.3140 4.4418 4.4448 4.5968 4.6365 4.7160 4.7473 5.0780 5.1676 5.1691 5.2182 7.9068 7.9098 9.2654 9.3514 10.5831 10.5909 11.0188 11.0289 k = 0.1474 0.2554-0.0000 ( 3827 PWs) bands (ev): -10.6654 -10.6652 -10.3885 -10.3865 -0.1089 0.0318 0.4179 0.4237 0.4949 0.6593 1.1478 1.1595 1.2239 1.2313 1.5076 1.5235 3.8142 3.8550 3.8850 3.9950 4.0199 4.0801 4.1171 4.1771 4.2267 4.3179 4.4637 4.4674 4.6277 4.6631 4.7444 4.7793 5.1002 5.1842 5.1920 5.2427 7.8097 7.8104 9.1926 9.2753 10.5936 10.5991 11.0892 11.1008 k = 0.1410 0.2443-0.0000 ( 3829 PWs) bands (ev): -10.6782 -10.6781 -10.3937 -10.3918 -0.1243 0.0024 0.4628 0.4675 0.5333 0.6832 1.1620 1.1728 1.2323 1.2388 1.5120 1.5283 3.8204 3.8611 3.8869 3.9929 4.0193 4.0791 4.1217 4.1772 4.2260 4.3199 4.4881 4.4912 4.6579 4.6888 4.7747 4.8127 5.1213 5.2001 5.2153 5.2672 7.7108 7.7122 9.1169 9.1963 10.6095 10.6129 11.1597 11.1727 k = 0.1346 0.2332-0.0000 ( 3829 PWs) bands (ev): -10.6908 -10.6907 -10.3990 -10.3972 -0.1407 -0.0265 0.5087 0.5123 0.5728 0.7098 1.1753 1.1851 1.2401 1.2456 1.5158 1.5324 3.8270 3.8672 3.8892 3.9912 4.0188 4.0775 4.1267 4.1772 4.2256 4.3206 4.5144 4.5162 4.6875 4.7141 4.8067 4.8470 5.1413 5.2153 5.2389 5.2914 7.6114 7.6147 9.0386 9.1146 10.6307 10.6322 11.2297 11.2440 k = 0.1282 0.2221-0.0000 ( 3825 PWs) bands (ev): -10.7031 -10.7031 -10.4044 -10.4026 -0.1579 -0.0549 0.5551 0.5577 0.6131 0.7385 1.1877 1.1965 1.2476 1.2519 1.5190 1.5358 3.8339 3.8734 3.8920 3.9897 4.0182 4.0754 4.1319 4.1771 4.2256 4.3204 4.5423 4.5423 4.7164 4.7393 4.8399 4.8817 5.1603 5.2297 5.2627 5.3153 7.5121 7.5171 8.9580 9.0306 10.6567 10.6570 11.2986 11.3142 k = 0.1218 0.2110-0.0000 ( 3829 PWs) bands (ev): -10.7152 -10.7151 -10.4098 -10.4080 -0.1755 -0.0825 0.6019 0.6034 0.6539 0.7688 1.1993 1.2071 1.2546 1.2576 1.5218 1.5388 3.8412 3.8796 3.8951 3.9885 4.0176 4.0730 4.1371 4.1769 4.2260 4.3197 4.5694 4.5712 4.7448 4.7645 4.8740 4.9163 5.1782 5.2435 5.2865 5.3386 7.4133 7.4198 8.8753 8.9447 10.6862 10.6883 11.3657 11.3826 k = 0.1154 0.1999-0.0000 ( 3829 PWs) bands (ev): -10.7269 -10.7268 -10.4151 -10.4134 -0.1933 -0.1093 0.6487 0.6491 0.6947 0.8002 1.2102 1.2169 1.2615 1.2631 1.5241 1.5412 3.8487 3.8859 3.8985 3.9874 4.0170 4.0703 4.1422 4.1768 4.2267 4.3186 4.5976 4.6011 4.7728 4.7898 4.9087 4.9507 5.1953 5.2567 5.3101 5.3612 7.3150 7.3229 8.7912 8.8571 10.7205 10.7243 11.4303 11.4482 k = 0.1090 0.1887-0.0000 ( 3849 PWs) bands (ev): -10.7382 -10.7381 -10.4203 -10.4187 -0.2110 -0.1352 0.6944 0.6951 0.7354 0.8323 1.2204 1.2261 1.2682 1.2683 1.5261 1.5431 3.8564 3.8922 3.9021 3.9864 4.0163 4.0673 4.1470 4.1766 4.2278 4.3172 4.6266 4.6317 4.8004 4.8153 4.9437 4.9845 5.2115 5.2692 5.3332 5.3830 7.2175 7.2266 8.7059 8.7684 10.7593 10.7647 11.4911 11.5102 k = 0.1026 0.1776-0.0000 ( 3845 PWs) bands (ev): -10.7490 -10.7490 -10.4254 -10.4239 -0.2285 -0.1600 0.7390 0.7408 0.7756 0.8646 1.2301 1.2348 1.2735 1.2749 1.5277 1.5447 3.8643 3.8985 3.9060 3.9856 4.0155 4.0643 4.1516 4.1765 4.2293 4.3156 4.6566 4.6630 4.8277 4.8410 4.9789 5.0179 5.2271 5.2812 5.3559 5.4041 7.1209 7.1311 8.6199 8.6791 10.8023 10.8094 11.5471 11.5673 k = 0.0962 0.1665-0.0000 ( 3853 PWs) bands (ev): -10.7595 -10.7594 -10.4304 -10.4289 -0.2455 -0.1837 0.7824 0.7853 0.8149 0.8966 1.2393 1.2430 1.2789 1.2817 1.5291 1.5459 3.8724 3.9047 3.9101 3.9848 4.0147 4.0610 4.1558 4.1764 4.2311 4.3140 4.6873 4.6947 4.8546 4.8667 5.0141 5.0508 5.2420 5.2927 5.3778 5.4241 7.0253 7.0365 8.5337 8.5895 10.8491 10.8578 11.5965 11.6176 k = 0.0897 0.1554-0.0000 ( 3845 PWs) bands (ev): -10.7694 -10.7694 -10.4353 -10.4338 -0.2620 -0.2062 0.8242 0.8282 0.8530 0.9279 1.2480 1.2509 1.2847 1.2888 1.5303 1.5469 3.8807 3.9109 3.9143 3.9842 4.0139 4.0576 4.1597 4.1765 4.2334 4.3123 4.7187 4.7268 4.8811 4.8922 5.0495 5.0833 5.2563 5.3037 5.3990 5.4431 6.9311 6.9430 8.4480 8.5004 10.8992 10.9097 11.6376 11.6590 k = 0.0833 0.1443-0.0000 ( 3851 PWs) bands (ev): -10.7788 -10.7787 -10.4399 -10.4385 -0.2777 -0.2275 0.8640 0.8691 0.8896 0.9580 1.2564 1.2585 1.2911 1.2962 1.5313 1.5476 3.8889 3.9170 3.9186 3.9835 4.0129 4.0541 4.1631 4.1765 4.2360 4.3104 4.7505 4.7589 4.9068 4.9172 5.0849 5.1156 5.2700 5.3142 5.4193 5.4609 6.8382 6.8509 8.3632 8.4121 10.9522 10.9644 11.6684 11.6893 k = 0.0769 0.1332-0.0000 ( 3863 PWs) bands (ev): -10.7876 -10.7875 -10.4443 -10.4430 -0.2925 -0.2475 0.9015 0.9075 0.9242 0.9864 1.2644 1.2661 1.2983 1.3041 1.5322 1.5481 3.8973 3.9229 3.9230 3.9828 4.0118 4.0504 4.1661 4.1765 4.2389 4.3085 4.7825 4.7910 4.9315 4.9414 5.1205 5.1479 5.2832 5.3244 5.4385 5.4775 6.7471 6.7603 8.2801 8.3255 11.0073 11.0214 11.6875 11.7065 k = 0.0705 0.1221-0.0000 ( 3863 PWs) bands (ev): -10.7958 -10.7958 -10.4484 -10.4473 -0.3064 -0.2661 0.9362 0.9430 0.9567 1.0129 1.2723 1.2736 1.3066 1.3127 1.5330 1.5486 3.9056 3.9272 3.9288 3.9821 4.0106 4.0467 4.1687 4.1767 4.2421 4.3066 4.8144 4.8227 4.9552 4.9646 5.1565 5.1804 5.2961 5.3343 5.4566 5.4928 6.6577 6.6714 8.1993 8.2412 11.0639 11.0801 11.6948 11.7104 k = 0.0641 0.1110-0.0000 ( 3859 PWs) bands (ev): -10.8034 -10.8034 -10.4523 -10.4512 -0.3192 -0.2834 0.9678 0.9751 0.9865 1.0369 1.2800 1.2812 1.3160 1.3218 1.5339 1.5489 3.9139 3.9314 3.9346 3.9813 4.0093 4.0428 4.1709 4.1768 4.2455 4.3047 4.8460 4.8537 4.9775 4.9865 5.1926 5.2132 5.3088 5.3444 5.4735 5.5068 6.5706 6.5845 8.1216 8.1600 11.1214 11.1397 11.6914 11.7025 k = 0.0577 0.0999-0.0000 ( 3859 PWs) bands (ev): -10.8104 -10.8103 -10.4559 -10.4549 -0.3308 -0.2993 0.9961 1.0036 1.0135 1.0582 1.2876 1.2889 1.3263 1.3315 1.5348 1.5492 3.9221 3.9357 3.9401 3.9805 4.0079 4.0388 4.1728 4.1770 4.2490 4.3026 4.8767 4.8837 4.9984 5.0068 5.2284 5.2460 5.3220 5.3550 5.4891 5.5193 6.4858 6.4999 8.0478 8.0825 11.1786 11.1994 11.6797 11.6861 k = 0.0513 0.0888-0.0000 ( 3855 PWs) bands (ev): -10.8166 -10.8166 -10.4591 -10.4582 -0.3413 -0.3138 1.0209 1.0284 1.0376 1.0767 1.2954 1.2966 1.3373 1.3417 1.5358 1.5494 3.9302 3.9397 3.9454 3.9796 4.0064 4.0347 4.1743 4.1773 4.2527 4.3006 4.9060 4.9121 5.0177 5.0253 5.2630 5.2773 5.3372 5.3674 5.5035 5.5305 6.4037 6.4178 7.9786 8.0097 11.2348 11.2580 11.6627 11.6647 k = 0.0449 0.0777-0.0000 ( 3857 PWs) bands (ev): -10.8222 -10.8222 -10.4620 -10.4612 -0.3505 -0.3268 1.0421 1.0493 1.0586 1.0922 1.3032 1.3042 1.3487 1.3521 1.5370 1.5496 3.9380 3.9437 3.9505 3.9785 4.0048 4.0303 4.1755 4.1775 4.2564 4.2984 4.9335 4.9384 5.0353 5.0420 5.2939 5.3037 5.3577 5.3837 5.5165 5.5400 6.3248 6.3388 7.9150 7.9424 11.2887 11.3145 11.6414 11.6432 k = 0.0385 0.0666-0.0000 ( 3851 PWs) bands (ev): -10.8271 -10.8271 -10.4645 -10.4639 -0.3583 -0.3383 1.0599 1.0664 1.0766 1.1048 1.3109 1.3117 1.3599 1.3623 1.5383 1.5498 3.9456 3.9475 3.9554 3.9774 4.0030 4.0259 4.1765 4.1778 4.2600 4.2961 4.9584 4.9621 5.0513 5.0568 5.3181 5.3221 5.3866 5.4067 5.5281 5.5481 6.2496 6.2632 7.8578 7.8814 11.3391 11.3675 11.6186 11.6236 k = 0.0321 0.0555-0.0000 ( 3847 PWs) bands (ev): -10.8313 -10.8313 -10.4667 -10.4662 -0.3648 -0.3483 1.0743 1.0801 1.0916 1.1147 1.3182 1.3188 1.3703 1.3719 1.5398 1.5499 3.9511 3.9528 3.9599 3.9760 4.0013 4.0213 4.1773 4.1780 4.2637 4.2938 4.9801 4.9826 5.0657 5.0699 5.3339 5.3343 5.4215 5.4372 5.5386 5.5547 6.1789 6.1919 7.8078 7.8276 11.3848 11.4151 11.5985 11.6060 k = 0.0256 0.0444-0.0000 ( 3843 PWs) bands (ev): -10.8347 -10.8347 -10.4685 -10.4680 -0.3699 -0.3568 1.0858 1.0906 1.1040 1.1220 1.3247 1.3251 1.3796 1.3805 1.5414 1.5499 3.9545 3.9595 3.9640 3.9746 3.9995 4.0166 4.1779 4.1783 4.2672 4.2913 4.9982 4.9997 5.0782 5.0812 5.3422 5.3444 5.4586 5.4720 5.5478 5.5598 6.1141 6.1260 7.7660 7.7819 11.4240 11.4550 11.5833 11.5922 k = 0.0192 0.0333-0.0000 ( 3835 PWs) bands (ev): -10.8374 -10.8374 -10.4699 -10.4695 -0.3735 -0.3638 1.0945 1.0982 1.1137 1.1270 1.3302 1.3304 1.3872 1.3876 1.5431 1.5497 3.9577 3.9656 3.9675 3.9731 3.9980 4.0119 4.1784 4.1785 4.2707 4.2888 5.0122 5.0129 5.0885 5.0905 5.3481 5.3506 5.4945 5.5068 5.5563 5.5637 6.0570 6.0674 7.7330 7.7450 11.4550 11.4832 11.5757 11.5838 k = 0.0128 0.0222-0.0000 ( 3831 PWs) bands (ev): -10.8393 -10.8393 -10.4709 -10.4706 -0.3756 -0.3692 1.1007 1.1032 1.1211 1.1299 1.3344 1.3345 1.3929 1.3930 1.5448 1.5493 3.9607 3.9693 3.9706 3.9726 3.9971 4.0073 4.1787 4.1787 4.2741 4.2862 5.0221 5.0223 5.0964 5.0975 5.3524 5.3543 5.5249 5.5362 5.5646 5.5672 6.0108 6.0188 7.7095 7.7175 11.4764 11.4968 11.5773 11.5814 k = 0.0064 0.0111-0.0000 ( 3835 PWs) bands (ev): -10.8405 -10.8404 -10.4714 -10.4713 -0.3763 -0.3731 1.1046 1.1059 1.1264 1.1307 1.3370 1.3370 1.3963 1.3963 1.5463 1.5486 3.9634 3.9681 3.9738 3.9741 3.9974 4.0029 4.1788 4.1788 4.2773 4.2833 5.0279 5.0279 5.1014 5.1019 5.3551 5.3561 5.5446 5.5520 5.5735 5.5735 5.9805 5.9850 7.6960 7.7000 11.4891 11.4990 11.5827 11.5834 k = 0.0000 0.0000 0.0000 ( 3827 PWs) bands (ev): -10.8408 -10.8408 -10.4716 -10.4716 -0.3755 -0.3755 1.1063 1.1063 1.1295 1.1295 1.3379 1.3379 1.3975 1.3975 1.5476 1.5476 3.9660 3.9660 3.9749 3.9749 3.9994 3.9994 4.1788 4.1788 4.2804 4.2804 5.0299 5.0299 5.1034 5.1034 5.3564 5.3564 5.5529 5.5529 5.5782 5.5782 5.9712 5.9712 7.6928 7.6928 11.4959 11.4959 11.5852 11.5852 k = 0.0000 0.0000 0.0000 ( 3827 PWs) bands (ev): -10.8408 -10.8408 -10.4716 -10.4716 -0.3755 -0.3755 1.1063 1.1063 1.1295 1.1295 1.3379 1.3379 1.3975 1.3975 1.5476 1.5476 3.9660 3.9660 3.9749 3.9749 3.9994 3.9994 4.1788 4.1788 4.2804 4.2804 5.0299 5.0299 5.1034 5.1034 5.3564 5.3564 5.5529 5.5529 5.5782 5.5782 5.9712 5.9712 7.6928 7.6928 11.4959 11.4959 11.5852 11.5852 k = 0.0000 0.0000 0.0127 ( 3833 PWs) bands (ev): -10.8405 -10.8405 -10.4720 -10.4720 -0.3739 -0.3739 1.1058 1.1058 1.1296 1.1296 1.3379 1.3379 1.3974 1.3974 1.5453 1.5453 3.9661 3.9661 3.9751 3.9751 3.9997 3.9997 4.1787 4.1787 4.2810 4.2810 5.0304 5.0304 5.1036 5.1036 5.3506 5.3506 5.5519 5.5519 5.5776 5.5776 5.9805 5.9805 7.6931 7.6931 11.4961 11.4961 11.5855 11.5855 k = 0.0000 0.0000 0.0254 ( 3839 PWs) bands (ev): -10.8394 -10.8394 -10.4733 -10.4733 -0.3694 -0.3694 1.1043 1.1043 1.1298 1.1298 1.3380 1.3380 1.3971 1.3971 1.5383 1.5383 3.9665 3.9665 3.9759 3.9759 4.0004 4.0004 4.1780 4.1780 4.2828 4.2828 5.0320 5.0320 5.1048 5.1048 5.3344 5.3344 5.5491 5.5491 5.5757 5.5757 6.0073 6.0073 7.6940 7.6940 11.4965 11.4965 11.5865 11.5865 k = 0.0000 0.0000 0.0381 ( 3839 PWs) bands (ev): -10.8375 -10.8375 -10.4754 -10.4754 -0.3618 -0.3618 1.1016 1.1016 1.1301 1.1301 1.3383 1.3383 1.3967 1.3967 1.5268 1.5268 3.9673 3.9673 3.9771 3.9771 4.0017 4.0017 4.1770 4.1770 4.2858 4.2858 5.0347 5.0347 5.1066 5.1066 5.3098 5.3098 5.5451 5.5451 5.5726 5.5726 6.0488 6.0488 7.6955 7.6955 11.4971 11.4971 11.5881 11.5881 k = 0.0000 0.0000 0.0508 ( 3839 PWs) bands (ev): -10.8349 -10.8349 -10.4783 -10.4783 -0.3513 -0.3513 1.0978 1.0978 1.1307 1.1307 1.3386 1.3386 1.3962 1.3962 1.5112 1.5112 3.9683 3.9683 3.9787 3.9787 4.0034 4.0034 4.1757 4.1757 4.2900 4.2900 5.0385 5.0385 5.1093 5.1093 5.2793 5.2793 5.5401 5.5401 5.5682 5.5682 6.1020 6.1020 7.6975 7.6975 11.4976 11.4976 11.5904 11.5904 k = 0.0000 0.0000 0.0635 ( 3839 PWs) bands (ev): -10.8317 -10.8317 -10.4821 -10.4821 -0.3377 -0.3377 1.0925 1.0925 1.1313 1.1313 1.3391 1.3391 1.3955 1.3955 1.4917 1.4917 3.9696 3.9696 3.9809 3.9809 4.0055 4.0055 4.1740 4.1740 4.2955 4.2955 5.0434 5.0434 5.1127 5.1127 5.2451 5.2451 5.5342 5.5342 5.5627 5.5627 6.1641 6.1641 7.7000 7.7000 11.4972 11.4972 11.5935 11.5935 k = 0.0000 0.0000 0.0762 ( 3839 PWs) bands (ev): -10.8277 -10.8277 -10.4866 -10.4866 -0.3212 -0.3212 1.0856 1.0856 1.1321 1.1321 1.3396 1.3396 1.3946 1.3946 1.4689 1.4689 3.9712 3.9712 3.9834 3.9834 4.0079 4.0079 4.1719 4.1719 4.3023 4.3023 5.0493 5.0493 5.1168 5.1168 5.2091 5.2091 5.5276 5.5276 5.5559 5.5559 6.2332 6.2332 7.7028 7.7028 11.4941 11.4941 11.5975 11.5975 k = 0.0000 0.0000 0.0889 ( 3839 PWs) bands (ev): -10.8230 -10.8230 -10.4919 -10.4919 -0.3019 -0.3019 1.0768 1.0768 1.1330 1.1330 1.3402 1.3402 1.3936 1.3936 1.4435 1.4435 3.9730 3.9730 3.9865 3.9865 4.0105 4.0105 4.1694 4.1694 4.3104 4.3104 5.0562 5.0562 5.1217 5.1217 5.1723 5.1723 5.5201 5.5201 5.5480 5.5480 6.3075 6.3075 7.7060 7.7060 11.4834 11.4834 11.5865 11.5865 k = 0.0000 0.0000 0.1016 ( 3838 PWs) bands (ev): -10.8176 -10.8176 -10.4980 -10.4980 -0.2796 -0.2796 1.0655 1.0655 1.1341 1.1341 1.3409 1.3409 1.3925 1.3925 1.4162 1.4162 3.9751 3.9751 3.9899 3.9899 4.0131 4.0131 4.1665 4.1665 4.3199 4.3199 5.0641 5.0641 5.1273 5.1273 5.1354 5.1354 5.5118 5.5118 5.5391 5.5391 6.3860 6.3860 7.7094 7.7094 11.4573 11.4573 11.5657 11.5657 k = 0.0000 0.0000 0.1143 ( 3832 PWs) bands (ev): -10.8116 -10.8116 -10.5047 -10.5047 -0.2546 -0.2546 1.0512 1.0512 1.1354 1.1354 1.3418 1.3418 1.3879 1.3879 1.3912 1.3912 3.9775 3.9775 3.9938 3.9938 4.0158 4.0158 4.1633 4.1633 4.3308 4.3308 5.0731 5.0731 5.0990 5.0990 5.1337 5.1337 5.5028 5.5028 5.5290 5.5290 6.4675 6.4675 7.7127 7.7127 11.4156 11.4156 11.5592 11.5592 k = 0.0000 0.0000 0.1270 ( 3832 PWs) bands (ev): -10.8049 -10.8049 -10.5122 -10.5122 -0.2268 -0.2268 1.0332 1.0332 1.1368 1.1368 1.3427 1.3427 1.3597 1.3597 1.3899 1.3899 3.9800 3.9800 3.9980 3.9980 4.0186 4.0186 4.1599 4.1599 4.3431 4.3431 5.0632 5.0632 5.0829 5.0829 5.1407 5.1407 5.4929 5.4929 5.5180 5.5180 6.5513 6.5513 7.7159 7.7159 11.3658 11.3658 11.5611 11.5611 k = 0.0000 0.0000 0.1397 ( 3850 PWs) bands (ev): -10.7976 -10.7976 -10.5202 -10.5202 -0.1963 -0.1963 1.0109 1.0109 1.1383 1.1383 1.3326 1.3326 1.3436 1.3436 1.3884 1.3884 3.9826 3.9826 4.0024 4.0024 4.0210 4.0210 4.1560 4.1560 4.3567 4.3567 5.0281 5.0281 5.0936 5.0936 5.1485 5.1485 5.4823 5.4823 5.5059 5.5059 6.6365 6.6365 7.7188 7.7188 11.3129 11.3129 11.5673 11.5673 k = 0.0000 0.0000 0.1524 ( 3826 PWs) bands (ev): -10.7898 -10.7898 -10.5289 -10.5289 -0.1633 -0.1633 0.9838 0.9838 1.1400 1.1400 1.3076 1.3076 1.3447 1.3447 1.3868 1.3868 3.9855 3.9855 4.0074 4.0074 4.0233 4.0233 4.1519 4.1519 4.3718 4.3718 4.9941 4.9941 5.1053 5.1053 5.1570 5.1570 5.4710 5.4710 5.4931 5.4931 6.7224 6.7224 7.7210 7.7210 11.2603 11.2603 11.5764 11.5764 k = 0.0000 0.0000 0.1651 ( 3838 PWs) bands (ev): -10.7814 -10.7814 -10.5382 -10.5382 -0.1277 -0.1277 0.9515 0.9515 1.1419 1.1419 1.2852 1.2852 1.3459 1.3459 1.3851 1.3851 3.9885 3.9885 4.0126 4.0126 4.0252 4.0252 4.1473 4.1473 4.3880 4.3880 4.9608 4.9608 5.1178 5.1178 5.1661 5.1661 5.4590 5.4590 5.4793 5.4793 6.8082 6.8082 7.7223 7.7223 11.2094 11.2094 11.5875 11.5875 k = 0.0000 0.0000 0.1778 ( 3838 PWs) bands (ev): -10.7724 -10.7724 -10.5479 -10.5479 -0.0898 -0.0898 0.9142 0.9142 1.1439 1.1439 1.2659 1.2659 1.3472 1.3472 1.3834 1.3834 3.9916 3.9916 4.0181 4.0181 4.0268 4.0268 4.1425 4.1425 4.4057 4.4057 4.9284 4.9284 5.1310 5.1310 5.1760 5.1760 5.4464 5.4464 5.4648 5.4648 6.8932 6.8932 7.7223 7.7223 11.1618 11.1618 11.6006 11.6006 k = 0.0000 0.0000 0.1905 ( 3838 PWs) bands (ev): -10.7630 -10.7630 -10.5581 -10.5581 -0.0495 -0.0495 0.8722 0.8722 1.1461 1.1461 1.2494 1.2494 1.3485 1.3485 1.3816 1.3816 3.9948 3.9948 4.0239 4.0239 4.0280 4.0280 4.1374 4.1374 4.4245 4.4245 4.8966 4.8966 5.1450 5.1450 5.1865 5.1865 5.4334 5.4334 5.4497 5.4497 6.9767 6.9767 7.7207 7.7207 11.1187 11.1187 11.6156 11.6156 k = 0.0000 0.0000 0.2032 ( 3832 PWs) bands (ev): -10.7531 -10.7531 -10.5687 -10.5687 -0.0070 -0.0070 0.8263 0.8263 1.1485 1.1485 1.2355 1.2355 1.3500 1.3500 1.3797 1.3797 3.9981 3.9981 4.0289 4.0289 4.0299 4.0299 4.1321 4.1321 4.4445 4.4445 4.8656 4.8656 5.1597 5.1597 5.1976 5.1976 5.4199 5.4199 5.4339 5.4339 7.0580 7.0580 7.7170 7.7170 11.0812 11.0812 11.5993 11.5993 k = 0.0000 0.0000 0.2159 ( 3838 PWs) bands (ev): -10.7428 -10.7428 -10.5797 -10.5797 0.0376 0.0376 0.7772 0.7772 1.1511 1.1511 1.2238 1.2238 1.3515 1.3515 1.3778 1.3778 4.0013 4.0013 4.0293 4.0293 4.0360 4.0360 4.1264 4.1264 4.4655 4.4655 4.8351 4.8351 5.1750 5.1750 5.2093 5.2093 5.4060 5.4060 5.4175 5.4175 7.1364 7.1364 7.7108 7.7108 11.0502 11.0502 11.5134 11.5134 k = 0.0000 0.0000 0.2286 ( 3838 PWs) bands (ev): -10.7321 -10.7321 -10.5910 -10.5910 0.0841 0.0841 0.7256 0.7256 1.1538 1.1538 1.2138 1.2138 1.3531 1.3531 1.3758 1.3758 4.0045 4.0045 4.0293 4.0293 4.0424 4.0424 4.1206 4.1206 4.4876 4.4876 4.8053 4.8053 5.1909 5.1909 5.2215 5.2215 5.3917 5.3917 5.4007 5.4007 7.2112 7.2112 7.7016 7.7016 11.0265 11.0265 11.4313 11.4313 k = 0.0000 0.0000 0.2413 ( 3838 PWs) bands (ev): -10.7211 -10.7211 -10.6026 -10.6026 0.1324 0.1324 0.6722 0.6722 1.1568 1.1568 1.2053 1.2053 1.3548 1.3548 1.3739 1.3739 4.0077 4.0077 4.0289 4.0289 4.0489 4.0489 4.1146 4.1146 4.5106 4.5106 4.7760 4.7760 5.2073 5.2073 5.2342 5.2342 5.3772 5.3772 5.3835 5.3835 7.2818 7.2818 7.6889 7.6889 11.0110 11.0110 11.3539 11.3539 k = 0.0000 0.0000 0.2540 ( 3826 PWs) bands (ev): -10.7098 -10.7098 -10.6144 -10.6144 0.1824 0.1824 0.6176 0.6176 1.1600 1.1600 1.1979 1.1979 1.3565 1.3565 1.3719 1.3719 4.0108 4.0108 4.0282 4.0282 4.0555 4.0555 4.1085 4.1085 4.5345 4.5345 4.7472 4.7472 5.2241 5.2241 5.2474 5.2474 5.3626 5.3626 5.3660 5.3660 7.3477 7.3477 7.6722 7.6722 11.0042 11.0042 11.2824 11.2824 k = 0.0000 0.0000 0.2667 ( 3826 PWs) bands (ev): -10.6982 -10.6982 -10.6263 -10.6263 0.2339 0.2339 0.5622 0.5622 1.1634 1.1634 1.1913 1.1913 1.3583 1.3583 1.3699 1.3699 4.0138 4.0138 4.0271 4.0271 4.0621 4.0621 4.1021 4.1021 4.5591 4.5591 4.7188 4.7188 5.2413 5.2413 5.2610 5.2610 5.3478 5.3478 5.3483 5.3483 7.4083 7.4083 7.6510 7.6510 11.0066 11.0066 11.2175 11.2175 k = 0.0000 0.0000 0.2794 ( 3814 PWs) bands (ev): -10.6864 -10.6864 -10.6383 -10.6383 0.2866 0.2866 0.5064 0.5064 1.1671 1.1671 1.1855 1.1855 1.3601 1.3601 1.3679 1.3679 4.0167 4.0167 4.0256 4.0256 4.0690 4.0690 4.0956 4.0956 4.5843 4.5843 4.6910 4.6910 5.2588 5.2588 5.2749 5.2749 5.3304 5.3304 5.3331 5.3331 7.4633 7.4633 7.6247 7.6247 11.0184 11.0184 11.1602 11.1602 k = 0.0000 0.0000 0.2921 ( 3820 PWs) bands (ev): -10.6745 -10.6745 -10.6504 -10.6504 0.3405 0.3405 0.4507 0.4507 1.1711 1.1711 1.1803 1.1803 1.3620 1.3620 1.3659 1.3659 4.0192 4.0192 4.0237 4.0237 4.0756 4.0756 4.0890 4.0890 4.6102 4.6102 4.6635 4.6635 5.2765 5.2765 5.2892 5.2892 5.3124 5.3124 5.3183 5.3183 7.5124 7.5124 7.5930 7.5930 11.0399 11.0399 11.1111 11.1111 k = 0.0000 0.0000 0.3048 ( 3832 PWs) bands (ev): -10.6625 -10.6625 -10.6625 -10.6625 0.3953 0.3953 0.3953 0.3953 1.1755 1.1755 1.1755 1.1755 1.3639 1.3639 1.3639 1.3639 4.0216 4.0216 4.0216 4.0216 4.0823 4.0823 4.0823 4.0823 4.6365 4.6365 4.6365 4.6365 5.2944 5.2944 5.2944 5.2944 5.3036 5.3036 5.3036 5.3036 7.5556 7.5556 7.5556 7.5556 11.0708 11.0708 11.0708 11.0708 k = 0.0000 0.0000 0.3048 ( 3832 PWs) bands (ev): -10.6625 -10.6625 -10.6625 -10.6625 0.3953 0.3953 0.3953 0.3953 1.1755 1.1755 1.1755 1.1755 1.3639 1.3639 1.3639 1.3639 4.0216 4.0216 4.0216 4.0216 4.0823 4.0823 4.0823 4.0823 4.6365 4.6365 4.6365 4.6365 5.2944 5.2944 5.2944 5.2944 5.3036 5.3036 5.3036 5.3036 7.5556 7.5556 7.5556 7.5556 11.0708 11.0708 11.0708 11.0708 k = 0.0111 0.0064 0.3048 ( 3824 PWs) bands (ev): -10.6622 -10.6622 -10.6622 -10.6622 0.3930 0.3930 0.3968 0.3968 1.1725 1.1725 1.1774 1.1774 1.3635 1.3635 1.3635 1.3635 4.0204 4.0204 4.0226 4.0226 4.0823 4.0823 4.0823 4.0823 4.6359 4.6359 4.6372 4.6372 5.2921 5.2921 5.2925 5.2925 5.3015 5.3015 5.3030 5.3030 7.5591 7.5591 7.5619 7.5619 11.0659 11.0659 11.0663 11.0663 k = 0.0222 0.0128 0.3048 ( 3828 PWs) bands (ev): -10.6613 -10.6613 -10.6612 -10.6612 0.3899 0.3899 0.3975 0.3975 1.1685 1.1685 1.1783 1.1783 1.3621 1.3621 1.3622 1.3622 4.0190 4.0190 4.0233 4.0233 4.0822 4.0822 4.0822 4.0822 4.6353 4.6353 4.6379 4.6379 5.2845 5.2845 5.2863 5.2863 5.2966 5.2966 5.3007 5.3007 7.5721 7.5721 7.5777 7.5777 11.0518 11.0518 11.0526 11.0526 k = 0.0333 0.0192 0.3048 ( 3828 PWs) bands (ev): -10.6598 -10.6598 -10.6597 -10.6597 0.3859 0.3859 0.3973 0.3973 1.1635 1.1635 1.1782 1.1782 1.3599 1.3599 1.3601 1.3601 4.0174 4.0174 4.0238 4.0238 4.0820 4.0820 4.0822 4.0822 4.6346 4.6346 4.6385 4.6385 5.2715 5.2715 5.2750 5.2750 5.2902 5.2902 5.2972 5.2972 7.5944 7.5944 7.6028 7.6028 11.0291 11.0291 11.0303 11.0303 k = 0.0444 0.0257 0.3048 ( 3832 PWs) bands (ev): -10.6577 -10.6577 -10.6575 -10.6575 0.3811 0.3811 0.3962 0.3962 1.1574 1.1574 1.1770 1.1770 1.3569 1.3569 1.3573 1.3573 4.0157 4.0157 4.0239 4.0239 4.0817 4.0817 4.0821 4.0821 4.6340 4.6340 4.6391 4.6391 5.2535 5.2535 5.2588 5.2588 5.2826 5.2826 5.2924 5.2924 7.6253 7.6253 7.6364 7.6364 10.9990 10.9990 11.0004 11.0004 k = 0.0556 0.0321 0.3048 ( 3824 PWs) bands (ev): -10.6551 -10.6551 -10.6548 -10.6548 0.3753 0.3753 0.3941 0.3941 1.1503 1.1503 1.1749 1.1749 1.3533 1.3533 1.3540 1.3540 4.0140 4.0140 4.0238 4.0238 4.0813 4.0813 4.0821 4.0821 4.6333 4.6333 4.6397 4.6397 5.2312 5.2312 5.2381 5.2381 5.2737 5.2737 5.2861 5.2861 7.6644 7.6644 7.6781 7.6781 10.9625 10.9625 10.9642 10.9642 k = 0.0667 0.0385 0.3048 ( 3824 PWs) bands (ev): -10.6518 -10.6518 -10.6515 -10.6515 0.3684 0.3684 0.3909 0.3909 1.1423 1.1423 1.1717 1.1717 1.3493 1.3493 1.3503 1.3503 4.0121 4.0121 4.0232 4.0232 4.0808 4.0808 4.0822 4.0822 4.6325 4.6325 4.6401 4.6401 5.2053 5.2053 5.2139 5.2139 5.2635 5.2635 5.2783 5.2783 7.7106 7.7106 7.7268 7.7268 10.9209 10.9209 10.9227 10.9227 k = 0.0778 0.0449 0.3048 ( 3828 PWs) bands (ev): -10.6480 -10.6480 -10.6476 -10.6476 0.3604 0.3604 0.3863 0.3863 1.1335 1.1335 1.1677 1.1677 1.3450 1.3450 1.3464 1.3464 4.0101 4.0101 4.0223 4.0223 4.0801 4.0801 4.0824 4.0824 4.6315 4.6315 4.6404 4.6404 5.1763 5.1763 5.1867 5.1867 5.2519 5.2519 5.2690 5.2690 7.7631 7.7631 7.7817 7.7817 10.8754 10.8754 10.8772 10.8772 k = 0.0889 0.0513 0.3048 ( 3824 PWs) bands (ev): -10.6436 -10.6436 -10.6432 -10.6432 0.3510 0.3510 0.3802 0.3802 1.1240 1.1240 1.1628 1.1628 1.3406 1.3406 1.3424 1.3424 4.0082 4.0082 4.0210 4.0210 4.0794 4.0794 4.0827 4.0827 4.6304 4.6305 4.6405 4.6405 5.1450 5.1450 5.1573 5.1573 5.2389 5.2389 5.2583 5.2583 7.8209 7.8209 7.8418 7.8418 10.8271 10.8271 10.8289 10.8289 k = 0.1000 0.0577 0.3048 ( 3822 PWs) bands (ev): -10.6387 -10.6387 -10.6382 -10.6382 0.3403 0.3403 0.3726 0.3726 1.1141 1.1141 1.1571 1.1571 1.3363 1.3363 1.3385 1.3385 4.0062 4.0062 4.0194 4.0194 4.0786 4.0786 4.0831 4.0831 4.6291 4.6291 4.6404 4.6404 5.1119 5.1119 5.1262 5.1262 5.2247 5.2247 5.2464 5.2464 7.8830 7.8830 7.9061 7.9061 10.7771 10.7771 10.7788 10.7788 k = 0.1111 0.0642 0.3048 ( 3820 PWs) bands (ev): -10.6333 -10.6333 -10.6328 -10.6328 0.3280 0.3280 0.3631 0.3631 1.1040 1.1040 1.1509 1.1509 1.3321 1.3321 1.3347 1.3347 4.0042 4.0042 4.0173 4.0173 4.0776 4.0776 4.0837 4.0837 4.6275 4.6275 4.6399 4.6399 5.0775 5.0775 5.0938 5.0938 5.2093 5.2093 5.2332 5.2332 7.9483 7.9483 7.9735 7.9735 10.7265 10.7265 10.7280 10.7280 k = 0.1222 0.0706 0.3048 ( 3824 PWs) bands (ev): -10.6274 -10.6274 -10.6269 -10.6269 0.3140 0.3140 0.3516 0.3516 1.0940 1.0940 1.1443 1.1443 1.3283 1.3283 1.3311 1.3311 4.0023 4.0023 4.0149 4.0149 4.0766 4.0766 4.0845 4.0845 4.6255 4.6255 4.6389 4.6389 5.0424 5.0424 5.0608 5.0608 5.1929 5.1929 5.2188 5.2188 8.0158 8.0158 8.0430 8.0430 10.6761 10.6761 10.6774 10.6774 k = 0.1333 0.0770 0.3048 ( 3840 PWs) bands (ev): -10.6210 -10.6210 -10.6205 -10.6205 0.2982 0.2982 0.3379 0.3379 1.0843 1.0843 1.1375 1.1375 1.3249 1.3249 1.3278 1.3278 4.0003 4.0003 4.0121 4.0121 4.0755 4.0755 4.0853 4.0853 4.6230 4.6230 4.6373 4.6373 5.0072 5.0072 5.0275 5.0275 5.1754 5.1754 5.2033 5.2033 8.0844 8.0844 8.1134 8.1134 10.6269 10.6269 10.6278 10.6278 k = 0.1444 0.0834 0.3048 ( 3836 PWs) bands (ev): -10.6142 -10.6142 -10.6136 -10.6136 0.2806 0.2806 0.3220 0.3220 1.0753 1.0753 1.1307 1.1307 1.3218 1.3218 1.3248 1.3248 3.9985 3.9985 4.0090 4.0090 4.0744 4.0744 4.0864 4.0864 4.6199 4.6199 4.6349 4.6349 4.9722 4.9722 4.9945 4.9945 5.1571 5.1571 5.1869 5.1869 8.1529 8.1529 8.1836 8.1836 10.5797 10.5797 10.5801 10.5801 k = 0.1556 0.0898 0.3048 ( 3832 PWs) bands (ev): -10.6070 -10.6070 -10.6064 -10.6064 0.2610 0.2610 0.3036 0.3036 1.0672 1.0672 1.1242 1.1242 1.3192 1.3192 1.3221 1.3221 3.9967 3.9967 4.0056 4.0056 4.0733 4.0733 4.0876 4.0876 4.6161 4.6161 4.6316 4.6316 4.9381 4.9381 4.9621 4.9621 5.1380 5.1380 5.1697 5.1697 8.2203 8.2203 8.2525 8.2525 10.5352 10.5352 10.5354 10.5354 k = 0.1667 0.0962 0.3048 ( 3832 PWs) bands (ev): -10.5995 -10.5995 -10.5988 -10.5988 0.2396 0.2396 0.2829 0.2829 1.0602 1.0602 1.1182 1.1182 1.3170 1.3170 1.3197 1.3197 3.9950 3.9950 4.0020 4.0020 4.0721 4.0721 4.0889 4.0889 4.6114 4.6114 4.6269 4.6269 4.9052 4.9052 4.9306 4.9306 5.1183 5.1183 5.1516 5.1516 8.2855 8.2855 8.3189 8.3189 10.4937 10.4937 10.4946 10.4946 k = 0.1778 0.1026 0.3048 ( 3832 PWs) bands (ev): -10.5916 -10.5916 -10.5908 -10.5908 0.2162 0.2162 0.2599 0.2599 1.0545 1.0545 1.1128 1.1128 1.3153 1.3153 1.3176 1.3176 3.9934 3.9934 3.9981 3.9981 4.0709 4.0709 4.0904 4.0904 4.6057 4.6057 4.6207 4.6207 4.8742 4.8742 4.9004 4.9004 5.0981 5.0981 5.1329 5.1329 8.3472 8.3472 8.3816 8.3816 10.4562 10.4562 10.4581 10.4581 k = 0.1889 0.1091 0.3048 ( 3828 PWs) bands (ev): -10.5833 -10.5833 -10.5826 -10.5826 0.1909 0.1909 0.2345 0.2345 1.0502 1.0502 1.1082 1.1082 1.3140 1.3140 1.3159 1.3159 3.9919 3.9919 3.9941 3.9941 4.0698 4.0698 4.0920 4.0920 4.5987 4.5987 4.6124 4.6124 4.8455 4.8455 4.8719 4.8719 5.0774 5.0774 5.1136 5.1136 8.4046 8.4046 8.4397 8.4397 10.4234 10.4234 10.4264 10.4264 k = 0.2000 0.1155 0.3048 ( 3840 PWs) bands (ev): -10.5749 -10.5749 -10.5741 -10.5741 0.1640 0.1640 0.2071 0.2071 1.0472 1.0472 1.1045 1.1045 1.3130 1.3130 1.3145 1.3145 3.9898 3.9898 3.9905 3.9905 4.0687 4.0687 4.0937 4.0937 4.5903 4.5903 4.6017 4.6017 4.8196 4.8196 4.8453 4.8453 5.0564 5.0564 5.0938 5.0938 8.4566 8.4566 8.4921 8.4921 10.3955 10.3955 10.3998 10.3998 k = 0.2111 0.1219 0.3048 ( 3844 PWs) bands (ev): -10.5662 -10.5662 -10.5654 -10.5654 0.1355 0.1355 0.1777 0.1777 1.0456 1.0456 1.1016 1.1016 1.3125 1.3125 1.3134 1.3134 3.9855 3.9855 3.9892 3.9892 4.0676 4.0676 4.0956 4.0956 4.5802 4.5802 4.5882 4.5882 4.7972 4.7972 4.8208 4.8209 5.0352 5.0352 5.0736 5.0736 8.5025 8.5025 8.5380 8.5380 10.3728 10.3728 10.3786 10.3786 k = 0.2222 0.1283 0.3048 ( 3844 PWs) bands (ev): -10.5573 -10.5573 -10.5565 -10.5565 0.1056 0.1056 0.1467 0.1467 1.0453 1.0453 1.0997 1.0997 1.3123 1.3123 1.3127 1.3127 3.9810 3.9810 3.9882 3.9882 4.0667 4.0667 4.0976 4.0976 4.5684 4.5684 4.5720 4.5720 4.7781 4.7781 4.7988 4.7988 5.0140 5.0140 5.0532 5.0532 8.5416 8.5416 8.5767 8.5767 10.3553 10.3553 10.3628 10.3628 k = 0.2333 0.1347 0.3048 ( 3844 PWs) bands (ev): -10.5482 -10.5482 -10.5474 -10.5474 0.0745 0.0745 0.1142 0.1142 1.0461 1.0461 1.0986 1.0986 1.3123 1.3123 1.3125 1.3125 3.9766 3.9766 3.9872 3.9872 4.0659 4.0659 4.0998 4.0998 4.5531 4.5531 4.5548 4.5548 4.7625 4.7625 4.7792 4.7792 4.9927 4.9927 5.0326 5.0326 8.5736 8.5736 8.6081 8.6081 10.3428 10.3428 10.3520 10.3520 k = 0.2444 0.1411 0.3048 ( 3844 PWs) bands (ev): -10.5391 -10.5391 -10.5382 -10.5382 0.0425 0.0425 0.0806 0.0806 1.0481 1.0481 1.0983 1.0983 1.3123 1.3123 1.3131 1.3131 3.9721 3.9721 3.9865 3.9865 4.0652 4.0652 4.1021 4.1021 4.5321 4.5321 4.5396 4.5396 4.7497 4.7497 4.7619 4.7619 4.9716 4.9716 5.0118 5.0118 8.5984 8.5984 8.6319 8.6319 10.3347 10.3347 10.3457 10.3457 k = 0.2556 0.1475 0.3048 ( 3842 PWs) bands (ev): -10.5299 -10.5299 -10.5290 -10.5290 0.0098 0.0098 0.0462 0.0462 1.0509 1.0509 1.0987 1.0987 1.3126 1.3126 1.3140 1.3140 3.9677 3.9677 3.9859 3.9859 4.0647 4.0647 4.1046 4.1046 4.5096 4.5096 4.5229 4.5229 4.7394 4.7394 4.7468 4.7468 4.9507 4.9507 4.9910 4.9910 8.6163 8.6163 8.6486 8.6486 10.3304 10.3304 10.3430 10.3430 k = 0.2667 0.1540 0.3048 ( 3836 PWs) bands (ev): -10.5206 -10.5206 -10.5198 -10.5198 -0.0234 -0.0234 0.0112 0.0112 1.0545 1.0545 1.0996 1.0996 1.3133 1.3133 1.3153 1.3153 3.9634 3.9634 3.9855 3.9855 4.0643 4.0643 4.1071 4.1071 4.4862 4.4862 4.5051 4.5051 4.7309 4.7309 4.7336 4.7336 4.9302 4.9302 4.9703 4.9703 8.6277 8.6277 8.6585 8.6585 10.3290 10.3290 10.3431 10.3431 k = 0.2778 0.1604 0.3048 ( 3832 PWs) bands (ev): -10.5114 -10.5114 -10.5106 -10.5106 -0.0568 -0.0568 -0.0241 -0.0241 1.0587 1.0587 1.1011 1.1011 1.3144 1.3144 1.3170 1.3170 3.9592 3.9592 3.9852 3.9852 4.0642 4.0642 4.1098 4.1098 4.4623 4.4623 4.4864 4.4864 4.7219 4.7219 4.7237 4.7237 4.9102 4.9102 4.9498 4.9498 8.6332 8.6332 8.6625 8.6625 10.3297 10.3297 10.3450 10.3450 k = 0.2889 0.1668 0.3048 ( 3828 PWs) bands (ev): -10.5023 -10.5023 -10.5015 -10.5015 -0.0902 -0.0902 -0.0593 -0.0593 1.0633 1.0633 1.1030 1.1030 1.3158 1.3158 1.3190 1.3190 3.9552 3.9552 3.9851 3.9851 4.0643 4.0643 4.1126 4.1126 4.4385 4.4385 4.4672 4.4672 4.7115 4.7115 4.7175 4.7175 4.8907 4.8907 4.9295 4.9295 8.6337 8.6337 8.6613 8.6613 10.3315 10.3315 10.3477 10.3477 k = 0.3000 0.1732 0.3048 ( 3832 PWs) bands (ev): -10.4933 -10.4933 -10.4925 -10.4925 -0.1233 -0.1233 -0.0943 -0.0943 1.0681 1.0681 1.1051 1.1051 1.3176 1.3176 1.3213 1.3213 3.9513 3.9513 3.9851 3.9851 4.0646 4.0646 4.1155 4.1155 4.4150 4.4150 4.4477 4.4477 4.7019 4.7019 4.7120 4.7120 4.8720 4.8720 4.9095 4.9095 8.6298 8.6298 8.6558 8.6558 10.3337 10.3337 10.3505 10.3505 k = 0.3111 0.1796 0.3048 ( 3836 PWs) bands (ev): -10.4845 -10.4845 -10.4837 -10.4837 -0.1559 -0.1559 -0.1288 -0.1288 1.0732 1.0732 1.1074 1.1074 1.3198 1.3198 1.3240 1.3240 3.9478 3.9478 3.9852 3.9852 4.0652 4.0652 4.1185 4.1185 4.3920 4.3920 4.4282 4.4282 4.6930 4.6930 4.7069 4.7069 4.8540 4.8540 4.8899 4.8899 8.6225 8.6225 8.6467 8.6467 10.3356 10.3356 10.3528 10.3528 k = 0.3222 0.1860 0.3048 ( 3828 PWs) bands (ev): -10.4759 -10.4759 -10.4751 -10.4751 -0.1877 -0.1877 -0.1625 -0.1625 1.0783 1.0783 1.1097 1.1097 1.3224 1.3224 1.3270 1.3270 3.9446 3.9446 3.9854 3.9854 4.0661 4.0661 4.1215 4.1215 4.3700 4.3700 4.4089 4.4089 4.6847 4.6847 4.7021 4.7021 4.8370 4.8370 4.8708 4.8708 8.6125 8.6125 8.6351 8.6351 10.3370 10.3370 10.3541 10.3541 k = 0.3333 0.1925 0.3048 ( 3836 PWs) bands (ev): -10.4675 -10.4675 -10.4668 -10.4668 -0.2186 -0.2186 -0.1952 -0.1952 1.0833 1.0833 1.1120 1.1120 1.3252 1.3252 1.3302 1.3302 3.9417 3.9417 3.9857 3.9857 4.0672 4.0672 4.1246 4.1246 4.3488 4.3488 4.3898 4.3898 4.6766 4.6766 4.6974 4.6974 4.8210 4.8210 4.8523 4.8523 8.6005 8.6005 8.6214 8.6214 10.3374 10.3374 10.3541 10.3541 k = 0.3444 0.1989 0.3048 ( 3834 PWs) bands (ev): -10.4594 -10.4594 -10.4587 -10.4587 -0.2484 -0.2484 -0.2268 -0.2268 1.0882 1.0882 1.1143 1.1143 1.3284 1.3284 1.3336 1.3336 3.9392 3.9392 3.9859 3.9859 4.0687 4.0687 4.1276 4.1276 4.3289 4.3289 4.3713 4.3713 4.6689 4.6689 4.6928 4.6928 4.8061 4.8061 4.8345 4.8345 8.5872 8.5872 8.6065 8.6065 10.3367 10.3367 10.3529 10.3529 k = 0.3556 0.2053 0.3048 ( 3834 PWs) bands (ev): -10.4517 -10.4517 -10.4511 -10.4511 -0.2769 -0.2769 -0.2570 -0.2570 1.0928 1.0928 1.1165 1.1165 1.3318 1.3318 1.3372 1.3372 3.9372 3.9372 3.9861 3.9861 4.0706 4.0706 4.1306 4.1306 4.3101 4.3101 4.3532 4.3532 4.6613 4.6613 4.6882 4.6882 4.7923 4.7923 4.8176 4.8176 8.5730 8.5730 8.5909 8.5909 10.3350 10.3350 10.3504 10.3504 k = 0.3667 0.2117 0.3048 ( 3832 PWs) bands (ev): -10.4444 -10.4444 -10.4438 -10.4438 -0.3039 -0.3039 -0.2857 -0.2857 1.0972 1.0972 1.1184 1.1184 1.3354 1.3354 1.3409 1.3409 3.9357 3.9357 3.9862 3.9862 4.0728 4.0728 4.1335 4.1335 4.2927 4.2927 4.3358 4.3358 4.6539 4.6539 4.6834 4.6834 4.7798 4.7798 4.8016 4.8016 8.5586 8.5586 8.5749 8.5749 10.3323 10.3323 10.3468 10.3468 k = 0.3778 0.2181 0.3048 ( 3832 PWs) bands (ev): -10.4375 -10.4375 -10.4369 -10.4369 -0.3292 -0.3292 -0.3127 -0.3127 1.1012 1.1012 1.1202 1.1202 1.3391 1.3391 1.3446 1.3446 3.9347 3.9347 3.9861 3.9861 4.0754 4.0754 4.1362 4.1362 4.2767 4.2767 4.3189 4.3189 4.6468 4.6468 4.6784 4.6784 4.7685 4.7685 4.7867 4.7867 8.5442 8.5442 8.5591 8.5591 10.3288 10.3288 10.3423 10.3423 k = 0.3889 0.2245 0.3048 ( 3836 PWs) bands (ev): -10.4310 -10.4310 -10.4305 -10.4305 -0.3528 -0.3528 -0.3379 -0.3379 1.1049 1.1049 1.1218 1.1218 1.3429 1.3429 1.3483 1.3483 3.9342 3.9342 3.9856 3.9856 4.0784 4.0784 4.1387 4.1387 4.2622 4.2622 4.3028 4.3028 4.6401 4.6401 4.6732 4.6732 4.7583 4.7583 4.7730 4.7730 8.5303 8.5303 8.5437 8.5437 10.3247 10.3247 10.3370 10.3370 k = 0.4000 0.2309 0.3048 ( 3836 PWs) bands (ev): -10.4251 -10.4251 -10.4246 -10.4246 -0.3744 -0.3744 -0.3612 -0.3612 1.1083 1.1083 1.1231 1.1231 1.3466 1.3466 1.3518 1.3518 3.9343 3.9343 3.9848 3.9848 4.0819 4.0819 4.1409 4.1409 4.2492 4.2492 4.2875 4.2875 4.6337 4.6337 4.6676 4.6676 4.7494 4.7494 4.7607 4.7607 8.5170 8.5170 8.5291 8.5291 10.3202 10.3202 10.3313 10.3313 k = 0.4111 0.2374 0.3048 ( 3844 PWs) bands (ev): -10.4196 -10.4196 -10.4192 -10.4192 -0.3941 -0.3941 -0.3823 -0.3823 1.1113 1.1113 1.1242 1.1242 1.3503 1.3503 1.3552 1.3552 3.9349 3.9349 3.9835 3.9835 4.0858 4.0858 4.1428 4.1428 4.2378 4.2378 4.2729 4.2729 4.6280 4.6280 4.6616 4.6616 4.7415 4.7415 4.7499 4.7499 8.5047 8.5047 8.5154 8.5154 10.3155 10.3155 10.3254 10.3254 k = 0.4222 0.2438 0.3048 ( 3840 PWs) bands (ev): -10.4148 -10.4148 -10.4144 -10.4144 -0.4115 -0.4115 -0.4013 -0.4013 1.1141 1.1141 1.1251 1.1251 1.3538 1.3538 1.3583 1.3583 3.9361 3.9361 3.9818 3.9818 4.0903 4.0903 4.1441 4.1441 4.2281 4.2281 4.2593 4.2593 4.6230 4.6230 4.6554 4.6554 4.7348 4.7348 4.7406 4.7406 8.4936 8.4936 8.5029 8.5029 10.3109 10.3109 10.3196 10.3196 k = 0.4333 0.2502 0.3048 ( 3840 PWs) bands (ev): -10.4105 -10.4105 -10.4101 -10.4101 -0.4268 -0.4268 -0.4181 -0.4181 1.1165 1.1165 1.1257 1.1257 1.3571 1.3571 1.3610 1.3610 3.9379 3.9379 3.9795 3.9795 4.0951 4.0951 4.1449 4.1449 4.2199 4.2199 4.2468 4.2468 4.6188 4.6188 4.6490 4.6490 4.7291 4.7291 4.7329 4.7329 8.4838 8.4838 8.4917 8.4918 10.3065 10.3065 10.3139 10.3139 k = 0.4444 0.2566 0.3048 ( 3834 PWs) bands (ev): -10.4068 -10.4068 -10.4065 -10.4065 -0.4397 -0.4397 -0.4325 -0.4325 1.1186 1.1186 1.1262 1.1262 1.3600 1.3600 1.3634 1.3634 3.9402 3.9402 3.9768 3.9768 4.1005 4.1005 4.1450 4.1450 4.2134 4.2134 4.2355 4.2355 4.6157 4.6157 4.6425 4.6425 4.7243 4.7243 4.7266 4.7266 8.4754 8.4754 8.4820 8.4820 10.3026 10.3026 10.3087 10.3087 k = 0.4556 0.2630 0.3048 ( 3832 PWs) bands (ev): -10.4038 -10.4038 -10.4036 -10.4036 -0.4502 -0.4502 -0.4445 -0.4445 1.1204 1.1204 1.1264 1.1264 1.3626 1.3626 1.3654 1.3654 3.9430 3.9430 3.9735 3.9735 4.1062 4.1062 4.1442 4.1442 4.2084 4.2084 4.2255 4.2255 4.6136 4.6136 4.6362 4.6362 4.7204 4.7204 4.7218 4.7218 8.4685 8.4685 8.4738 8.4738 10.2993 10.2993 10.3042 10.3042 k = 0.4667 0.2694 0.3048 ( 3840 PWs) bands (ev): -10.4014 -10.4014 -10.4012 -10.4012 -0.4583 -0.4583 -0.4540 -0.4540 1.1219 1.1219 1.1264 1.1264 1.3647 1.3647 1.3669 1.3669 3.9462 3.9462 3.9698 3.9698 4.1121 4.1121 4.1423 4.1423 4.2048 4.2048 4.2172 4.2172 4.6126 4.6126 4.6303 4.6303 4.7175 4.7175 4.7181 4.7181 8.4632 8.4632 8.4672 8.4672 10.2966 10.2966 10.3003 10.3003 k = 0.4778 0.2758 0.3048 ( 3834 PWs) bands (ev): -10.3997 -10.3997 -10.3996 -10.3996 -0.4639 -0.4639 -0.4611 -0.4611 1.1232 1.1232 1.1262 1.1262 1.3664 1.3664 1.3678 1.3678 3.9498 3.9498 3.9659 3.9659 4.1183 4.1183 4.1392 4.1392 4.2028 4.2028 4.2107 4.2107 4.6129 4.6129 4.6249 4.6249 4.7154 4.7154 4.7157 4.7157 8.4596 8.4596 8.4622 8.4622 10.2949 10.2949 10.2973 10.2973 k = 0.4889 0.2823 0.3048 ( 3832 PWs) bands (ev): -10.3986 -10.3986 -10.3986 -10.3986 -0.4670 -0.4670 -0.4656 -0.4656 1.1243 1.1243 1.1258 1.1258 1.3676 1.3676 1.3683 1.3683 3.9537 3.9537 3.9618 3.9618 4.1243 4.1243 4.1351 4.1351 4.2023 4.2023 4.2061 4.2061 4.6143 4.6143 4.6204 4.6204 4.7141 4.7141 4.7142 4.7142 8.4577 8.4577 8.4590 8.4590 10.2940 10.2940 10.2953 10.2953 k = 0.5000 0.2887 0.3048 ( 3836 PWs) bands (ev): -10.3983 -10.3983 -10.3983 -10.3983 -0.4676 -0.4676 -0.4676 -0.4676 1.1251 1.1251 1.1251 1.1251 1.3682 1.3682 1.3682 1.3682 3.9577 3.9577 3.9577 3.9577 4.1300 4.1300 4.1300 4.1300 4.2033 4.2033 4.2033 4.2033 4.6168 4.6168 4.6168 4.6168 4.7137 4.7137 4.7137 4.7137 8.4575 8.4575 8.4575 8.4575 10.2941 10.2941 10.2941 10.2941 k = 0.5000 0.2887 0.3048 ( 3836 PWs) bands (ev): -10.3983 -10.3983 -10.3983 -10.3983 -0.4676 -0.4676 -0.4676 -0.4676 1.1251 1.1251 1.1251 1.1251 1.3682 1.3682 1.3682 1.3682 3.9577 3.9577 3.9577 3.9577 4.1300 4.1300 4.1300 4.1300 4.2033 4.2033 4.2033 4.2033 4.6168 4.6168 4.6168 4.6168 4.7137 4.7137 4.7137 4.7137 8.4575 8.4575 8.4575 8.4575 10.2941 10.2941 10.2941 10.2941 k = 0.4936 0.2998 0.3048 ( 3836 PWs) bands (ev): -10.3982 -10.3982 -10.3981 -10.3981 -0.4692 -0.4692 -0.4646 -0.4646 1.1124 1.1124 1.1338 1.1338 1.3602 1.3602 1.3770 1.3770 3.9519 3.9519 3.9633 3.9633 4.1244 4.1244 4.1358 4.1358 4.1990 4.1990 4.2074 4.2074 4.6090 4.6090 4.6225 4.6225 4.7059 4.7059 4.7216 4.7216 8.4599 8.4599 8.4630 8.4630 10.2935 10.2935 10.2989 10.2989 k = 0.4872 0.3109 0.3048 ( 3836 PWs) bands (ev): -10.3980 -10.3980 -10.3977 -10.3977 -0.4694 -0.4694 -0.4602 -0.4602 1.0961 1.0961 1.1379 1.1379 1.3536 1.3536 1.3862 1.3862 3.9458 3.9458 3.9688 3.9688 4.1188 4.1188 4.1415 4.1415 4.1945 4.1945 4.2113 4.2113 4.5996 4.5996 4.6255 4.6255 4.6990 4.6990 4.7290 4.7290 8.4703 8.4703 8.4765 8.4765 10.2970 10.2970 10.3078 10.3078 k = 0.4808 0.3220 0.3048 ( 3832 PWs) bands (ev): -10.3975 -10.3975 -10.3971 -10.3971 -0.4683 -0.4683 -0.4544 -0.4544 1.0767 1.0767 1.1370 1.1370 1.3490 1.3490 1.3953 1.3953 3.9394 3.9394 3.9741 3.9741 4.1134 4.1134 4.1472 4.1472 4.1897 4.1897 4.2151 4.2151 4.5888 4.5888 4.6250 4.6250 4.6937 4.6937 4.7358 4.7358 8.4884 8.4884 8.4977 8.4977 10.3047 10.3047 10.3209 10.3209 k = 0.4744 0.3331 0.3048 ( 3838 PWs) bands (ev): -10.3968 -10.3968 -10.3963 -10.3963 -0.4658 -0.4658 -0.4471 -0.4471 1.0544 1.0544 1.1309 1.1309 1.3466 1.3466 1.4042 1.4042 3.9327 3.9327 3.9793 3.9793 4.1082 4.1082 4.1527 4.1527 4.1847 4.1847 4.2187 4.2187 4.5769 4.5769 4.6206 4.6206 4.6907 4.6907 4.7417 4.7417 8.5138 8.5138 8.5262 8.5262 10.3166 10.3166 10.3382 10.3382 k = 0.4679 0.3442 0.3048 ( 3834 PWs) bands (ev): -10.3959 -10.3959 -10.3953 -10.3953 -0.4621 -0.4621 -0.4385 -0.4385 1.0296 1.0296 1.1196 1.1196 1.3464 1.3464 1.4127 1.4127 3.9255 3.9255 3.9845 3.9845 4.1032 4.1032 4.1580 4.1580 4.1796 4.1796 4.2223 4.2223 4.5642 4.5642 4.6129 4.6129 4.6899 4.6899 4.7468 4.7468 8.5458 8.5458 8.5613 8.5613 10.3326 10.3326 10.3599 10.3599 k = 0.4615 0.3553 0.3048 ( 3834 PWs) bands (ev): -10.3949 -10.3949 -10.3941 -10.3941 -0.4572 -0.4572 -0.4286 -0.4286 1.0024 1.0024 1.1038 1.1038 1.3482 1.3482 1.4207 1.4207 3.9180 3.9180 3.9896 3.9896 4.0985 4.0985 4.1625 4.1625 4.1749 4.1749 4.2258 4.2258 4.5508 4.5508 4.6028 4.6028 4.6904 4.6904 4.7509 4.7509 8.5839 8.5839 8.6023 8.6023 10.3530 10.3530 10.3859 10.3859 k = 0.4551 0.3664 0.3048 ( 3834 PWs) bands (ev): -10.3936 -10.3936 -10.3928 -10.3928 -0.4511 -0.4511 -0.4173 -0.4173 0.9730 0.9730 1.0839 1.0839 1.3514 1.3514 1.4282 1.4282 3.9101 3.9101 3.9946 3.9946 4.0941 4.0941 4.1638 4.1638 4.1729 4.1729 4.2293 4.2293 4.5369 4.5369 4.5911 4.5911 4.6915 4.6915 4.7541 4.7541 8.6272 8.6272 8.6484 8.6484 10.3777 10.3777 10.4163 10.4163 k = 0.4487 0.3775 0.3048 ( 3840 PWs) bands (ev): -10.3922 -10.3922 -10.3913 -10.3913 -0.4439 -0.4439 -0.4047 -0.4047 0.9416 0.9416 1.0608 1.0608 1.3557 1.3557 1.4352 1.4352 3.9017 3.9017 3.9995 3.9995 4.0900 4.0900 4.1598 4.1598 4.1760 4.1760 4.2328 4.2329 4.5228 4.5228 4.5787 4.5787 4.6929 4.6929 4.7565 4.7565 8.6747 8.6747 8.6988 8.6988 10.4066 10.4066 10.4511 10.4511 k = 0.4423 0.3886 0.3048 ( 3840 PWs) bands (ev): -10.3907 -10.3907 -10.3896 -10.3896 -0.4358 -0.4358 -0.3909 -0.3909 0.9085 0.9085 1.0351 1.0351 1.3607 1.3607 1.4417 1.4417 3.8930 3.8930 4.0042 4.0042 4.0862 4.0862 4.1543 4.1543 4.1803 4.1803 4.2365 4.2365 4.5086 4.5086 4.5660 4.5660 4.6941 4.6941 4.7582 4.7582 8.7255 8.7255 8.7522 8.7522 10.4400 10.4400 10.4902 10.4902 k = 0.4359 0.3997 0.3048 ( 3840 PWs) bands (ev): -10.3890 -10.3890 -10.3878 -10.3878 -0.4268 -0.4268 -0.3759 -0.3759 0.8739 0.8739 1.0073 1.0073 1.3660 1.3660 1.4477 1.4477 3.8840 3.8840 4.0088 4.0088 4.0826 4.0826 4.1485 4.1486 4.1847 4.1847 4.2403 4.2403 4.4946 4.4946 4.5533 4.5533 4.6952 4.6952 4.7592 4.7592 8.7787 8.7787 8.8079 8.8079 10.4776 10.4776 10.5336 10.5336 k = 0.4295 0.4108 0.3048 ( 3824 PWs) bands (ev): -10.3872 -10.3872 -10.3859 -10.3859 -0.4170 -0.4170 -0.3598 -0.3598 0.8380 0.8380 0.9780 0.9780 1.3716 1.3716 1.4534 1.4534 3.8748 3.8748 4.0131 4.0131 4.0792 4.0792 4.1431 4.1431 4.1888 4.1888 4.2442 4.2442 4.4810 4.4810 4.5410 4.5410 4.6960 4.6960 4.7597 4.7597 8.8330 8.8330 8.8646 8.8646 10.5193 10.5193 10.5810 10.5810 k = 0.4231 0.4219 0.3048 ( 3820 PWs) bands (ev): -10.3854 -10.3854 -10.3840 -10.3840 -0.4066 -0.4066 -0.3428 -0.3428 0.8011 0.8011 0.9476 0.9476 1.3771 1.3771 1.4586 1.4586 3.8656 3.8656 4.0170 4.0170 4.0757 4.0757 4.1382 4.1382 4.1926 4.1926 4.2483 4.2483 4.4678 4.4678 4.5289 4.5289 4.6964 4.6964 4.7596 4.7596 8.8877 8.8877 8.9213 8.9213 10.5648 10.5648 10.6320 10.6320 k = 0.4167 0.4330 0.3048 ( 3816 PWs) bands (ev): -10.3835 -10.3835 -10.3820 -10.3820 -0.3957 -0.3957 -0.3248 -0.3248 0.7635 0.7635 0.9167 0.9167 1.3825 1.3825 1.4635 1.4635 3.8563 3.8563 4.0205 4.0205 4.0721 4.0721 4.1341 4.1341 4.1961 4.1961 4.2527 4.2527 4.4551 4.4551 4.5174 4.5174 4.6966 4.6966 4.7591 4.7591 8.9416 8.9416 8.9770 8.9770 10.6138 10.6138 10.6861 10.6861 k = 0.4103 0.4441 0.3048 ( 3812 PWs) bands (ev): -10.3815 -10.3815 -10.3799 -10.3799 -0.3844 -0.3844 -0.3062 -0.3062 0.7255 0.7255 0.8856 0.8856 1.3878 1.3878 1.4680 1.4680 3.8471 3.8471 4.0234 4.0234 4.0683 4.0683 4.1311 4.1311 4.1992 4.1992 4.2572 4.2572 4.4432 4.4432 4.5065 4.5065 4.6965 4.6965 4.7583 4.7583 8.9939 8.9939 9.0308 9.0308 10.6657 10.6657 10.7425 10.7425 k = 0.4038 0.4552 0.3048 ( 3812 PWs) bands (ev): -10.3795 -10.3795 -10.3779 -10.3779 -0.3731 -0.3731 -0.2870 -0.2870 0.6875 0.6875 0.8549 0.8549 1.3929 1.3929 1.4722 1.4722 3.8381 3.8381 4.0255 4.0255 4.0644 4.0644 4.1293 4.1293 4.2018 4.2018 4.2618 4.2618 4.4320 4.4320 4.4961 4.4961 4.6961 4.6961 4.7571 4.7571 9.0438 9.0438 9.0819 9.0819 10.7197 10.7197 10.8002 10.8002 k = 0.3974 0.4663 0.3048 ( 3812 PWs) bands (ev): -10.3776 -10.3776 -10.3758 -10.3758 -0.3618 -0.3618 -0.2675 -0.2675 0.6500 0.6500 0.8250 0.8250 1.3977 1.3977 1.4761 1.4761 3.8295 3.8295 4.0269 4.0269 4.0604 4.0604 4.1289 4.1289 4.2041 4.2041 4.2665 4.2665 4.4216 4.4216 4.4864 4.4864 4.6954 4.6954 4.7557 4.7557 9.0906 9.0906 9.1296 9.1296 10.7748 10.7748 10.8579 10.8579 k = 0.3910 0.4774 0.3048 ( 3812 PWs) bands (ev): -10.3757 -10.3757 -10.3739 -10.3739 -0.3508 -0.3508 -0.2479 -0.2479 0.6134 0.6134 0.7962 0.7962 1.4021 1.4021 1.4797 1.4797 3.8213 3.8213 4.0271 4.0271 4.0567 4.0567 4.1296 4.1296 4.2061 4.2061 4.2711 4.2711 4.4120 4.4120 4.4774 4.4774 4.6946 4.6946 4.7542 4.7542 9.1337 9.1337 9.1733 9.1733 10.8300 10.8300 10.9143 10.9143 k = 0.3846 0.4885 0.3048 ( 3816 PWs) bands (ev): -10.3739 -10.3739 -10.3720 -10.3720 -0.3403 -0.3403 -0.2286 -0.2286 0.5781 0.5781 0.7692 0.7692 1.4062 1.4062 1.4829 1.4829 3.8137 3.8137 4.0263 4.0263 4.0536 4.0536 4.1313 4.1313 4.2077 4.2077 4.2757 4.2757 4.4034 4.4034 4.4690 4.4690 4.6937 4.6937 4.7525 4.7525 9.1727 9.1727 9.2126 9.2126 10.8841 10.8841 10.9678 10.9678 k = 0.3782 0.4996 0.3048 ( 3820 PWs) bands (ev): -10.3721 -10.3721 -10.3702 -10.3702 -0.3305 -0.3305 -0.2098 -0.2098 0.5447 0.5447 0.7442 0.7442 1.4100 1.4100 1.4859 1.4859 3.8067 3.8067 4.0244 4.0244 4.0513 4.0513 4.1337 4.1337 4.2091 4.2091 4.2799 4.2799 4.3958 4.3958 4.4613 4.4613 4.6927 4.6927 4.7509 4.7509 9.2071 9.2071 9.2471 9.2471 10.9355 10.9355 11.0170 11.0170 k = 0.3718 0.5107 0.3048 ( 3820 PWs) bands (ev): -10.3706 -10.3706 -10.3686 -10.3686 -0.3216 -0.3216 -0.1920 -0.1920 0.5138 0.5138 0.7217 0.7217 1.4134 1.4134 1.4885 1.4885 3.8004 3.8005 4.0217 4.0217 4.0499 4.0499 4.1365 4.1365 4.2103 4.2103 4.2837 4.2837 4.3893 4.3893 4.4544 4.4544 4.6916 4.6916 4.7492 4.7492 9.2367 9.2367 9.2768 9.2768 10.9827 10.9827 11.0608 11.0608 k = 0.3654 0.5218 0.3048 ( 3820 PWs) bands (ev): -10.3691 -10.3691 -10.3671 -10.3671 -0.3139 -0.3139 -0.1757 -0.1757 0.4861 0.4861 0.7021 0.7021 1.4163 1.4163 1.4907 1.4907 3.7950 3.7950 4.0187 4.0187 4.0489 4.0489 4.1396 4.1396 4.2112 4.2112 4.2869 4.2869 4.3840 4.3840 4.4481 4.4481 4.6906 4.6906 4.7477 4.7477 9.2615 9.2615 9.3014 9.3014 11.0240 11.0240 11.0988 11.0988 k = 0.3590 0.5329 0.3048 ( 3816 PWs) bands (ev): -10.3679 -10.3679 -10.3659 -10.3659 -0.3075 -0.3075 -0.1614 -0.1614 0.4623 0.4623 0.6857 0.6857 1.4187 1.4187 1.4926 1.4926 3.7905 3.7905 4.0158 4.0158 4.0483 4.0483 4.1426 4.1426 4.2120 4.2120 4.2894 4.2894 4.3800 4.3800 4.4427 4.4427 4.6896 4.6896 4.7464 4.7464 9.2813 9.2813 9.3210 9.3210 11.0575 11.0575 11.1316 11.1316 k = 0.3526 0.5440 0.3048 ( 3812 PWs) bands (ev): -10.3669 -10.3669 -10.3648 -10.3648 -0.3025 -0.3025 -0.1497 -0.1497 0.4430 0.4430 0.6728 0.6728 1.4207 1.4207 1.4941 1.4941 3.7869 3.7869 4.0133 4.0133 4.0479 4.0479 4.1453 4.1453 4.2127 4.2127 4.2910 4.2910 4.3773 4.3773 4.4382 4.4382 4.6888 4.6888 4.7452 4.7452 9.2962 9.2962 9.3358 9.3358 11.0817 11.0817 11.1603 11.1603 k = 0.3462 0.5551 0.3048 ( 3808 PWs) bands (ev): -10.3662 -10.3662 -10.3641 -10.3641 -0.2990 -0.2990 -0.1411 -0.1411 0.4288 0.4288 0.6635 0.6635 1.4221 1.4221 1.4952 1.4952 3.7843 3.7843 4.0114 4.0114 4.0477 4.0477 4.1474 4.1474 4.2133 4.2133 4.2919 4.2919 4.3757 4.3757 4.4348 4.4348 4.6881 4.6881 4.7444 4.7444 9.3065 9.3065 9.3460 9.3460 11.0970 11.0970 11.1843 11.1843 k = 0.3397 0.5662 0.3048 ( 3800 PWs) bands (ev): -10.3657 -10.3657 -10.3636 -10.3636 -0.2970 -0.2970 -0.1359 -0.1359 0.4201 0.4201 0.6579 0.6579 1.4230 1.4230 1.4959 1.4959 3.7827 3.7827 4.0103 4.0103 4.0475 4.0475 4.1488 4.1488 4.2137 4.2137 4.2923 4.2923 4.3749 4.3749 4.4327 4.4327 4.6877 4.6877 4.7438 4.7438 9.3124 9.3124 9.3518 9.3518 11.1049 11.1049 11.2012 11.2012 k = 0.3333 0.5774 0.3048 ( 3798 PWs) bands (ev): -10.3655 -10.3655 -10.3634 -10.3634 -0.2963 -0.2963 -0.1342 -0.1342 0.4173 0.4173 0.6561 0.6561 1.4232 1.4232 1.4961 1.4961 3.7822 3.7822 4.0099 4.0099 4.0475 4.0475 4.1493 4.1493 4.2138 4.2138 4.2924 4.2924 4.3748 4.3748 4.4319 4.4319 4.6876 4.6876 4.7436 4.7436 9.3143 9.3143 9.3536 9.3536 11.1073 11.1073 11.2074 11.2074 k = 0.3333 0.5774 0.3048 ( 3798 PWs) bands (ev): -10.3655 -10.3655 -10.3634 -10.3634 -0.2963 -0.2963 -0.1342 -0.1342 0.4173 0.4173 0.6561 0.6561 1.4232 1.4232 1.4961 1.4961 3.7822 3.7822 4.0099 4.0099 4.0475 4.0475 4.1493 4.1493 4.2138 4.2138 4.2924 4.2924 4.3748 4.3748 4.4319 4.4319 4.6876 4.6876 4.7436 4.7436 9.3143 9.3143 9.3536 9.3536 11.1073 11.1073 11.2074 11.2074 k = 0.3269 0.5662 0.3048 ( 3798 PWs) bands (ev): -10.3657 -10.3657 -10.3636 -10.3636 -0.2969 -0.2969 -0.1358 -0.1358 0.4200 0.4200 0.6579 0.6579 1.4229 1.4229 1.4959 1.4959 3.7828 3.7828 4.0103 4.0103 4.0476 4.0476 4.1488 4.1488 4.2137 4.2137 4.2924 4.2924 4.3749 4.3749 4.4327 4.4327 4.6877 4.6877 4.7438 4.7438 9.3126 9.3126 9.3519 9.3519 11.1051 11.1051 11.2015 11.2015 k = 0.3205 0.5551 0.3048 ( 3814 PWs) bands (ev): -10.3662 -10.3662 -10.3641 -10.3641 -0.2985 -0.2985 -0.1403 -0.1403 0.4281 0.4281 0.6631 0.6631 1.4220 1.4220 1.4952 1.4952 3.7843 3.7843 4.0113 4.0113 4.0479 4.0479 4.1472 4.1472 4.2131 4.2131 4.2925 4.2925 4.3752 4.3752 4.4350 4.4350 4.6882 4.6882 4.7444 4.7444 9.3077 9.3077 9.3471 9.3471 11.0989 11.0989 11.1860 11.1860 k = 0.3141 0.5440 0.3048 ( 3816 PWs) bands (ev): -10.3671 -10.3671 -10.3650 -10.3650 -0.3008 -0.3008 -0.1470 -0.1470 0.4408 0.4408 0.6716 0.6716 1.4204 1.4204 1.4940 1.4940 3.7870 3.7870 4.0130 4.0130 4.0486 4.0486 4.1447 4.1447 4.2124 4.2124 4.2927 4.2927 4.3759 4.3759 4.4388 4.4388 4.6891 4.6891 4.7455 4.7455 9.3002 9.3002 9.3397 9.3397 11.0881 11.0881 11.1650 11.1650 k = 0.3077 0.5329 0.3048 ( 3820 PWs) bands (ev): -10.3684 -10.3684 -10.3664 -10.3664 -0.3035 -0.3035 -0.1553 -0.1553 0.4574 0.4574 0.6830 0.6830 1.4182 1.4182 1.4922 1.4922 3.7908 3.7908 4.0151 4.0151 4.0499 4.0499 4.1414 4.1414 4.2116 4.2116 4.2929 4.2929 4.3772 4.3772 4.4438 4.4438 4.6904 4.6904 4.7471 4.7471 9.2905 9.2905 9.3302 9.3302 11.0723 11.0723 11.1415 11.1415 k = 0.3013 0.5218 0.3048 ( 3814 PWs) bands (ev): -10.3701 -10.3701 -10.3681 -10.3681 -0.3063 -0.3063 -0.1644 -0.1644 0.4772 0.4772 0.6971 0.6971 1.4153 1.4153 1.4900 1.4900 3.7956 3.7956 4.0172 4.0172 4.0520 4.0520 4.1374 4.1374 4.2106 4.2106 4.2930 4.2930 4.3795 4.3795 4.4499 4.4499 4.6922 4.6922 4.7492 4.7492 9.2790 9.2790 9.3190 9.3190 11.0512 11.0512 11.1169 11.1169 k = 0.2949 0.5107 0.3048 ( 3814 PWs) bands (ev): -10.3723 -10.3723 -10.3703 -10.3703 -0.3090 -0.3090 -0.1737 -0.1737 0.4996 0.4996 0.7134 0.7134 1.4117 1.4117 1.4872 1.4872 3.8015 3.8015 4.0191 4.0191 4.0550 4.0550 4.1330 4.1330 4.2097 4.2097 4.2928 4.2928 4.3829 4.3829 4.4568 4.4568 4.6944 4.6944 4.7518 4.7518 9.2663 9.2663 9.3066 9.3066 11.0252 11.0252 11.0914 11.0914 k = 0.2885 0.4996 0.3048 ( 3816 PWs) bands (ev): -10.3749 -10.3749 -10.3729 -10.3729 -0.3110 -0.3110 -0.1825 -0.1825 0.5240 0.5240 0.7316 0.7316 1.4075 1.4075 1.4838 1.4838 3.8082 3.8082 4.0205 4.0205 4.0589 4.0589 4.1286 4.1286 4.2089 4.2089 4.2924 4.2924 4.3876 4.3876 4.4644 4.4644 4.6970 4.6970 4.7549 4.7549 9.2527 9.2527 9.2933 9.2933 10.9952 10.9952 11.0646 11.0646 k = 0.2821 0.4885 0.3048 ( 3820 PWs) bands (ev): -10.3779 -10.3779 -10.3760 -10.3760 -0.3123 -0.3123 -0.1904 -0.1904 0.5497 0.5497 0.7514 0.7514 1.4025 1.4025 1.4799 1.4799 3.8159 3.8159 4.0214 4.0214 4.0631 4.0631 4.1248 4.1248 4.2084 4.2084 4.2918 4.2918 4.3937 4.3937 4.4725 4.4725 4.7000 4.7000 4.7584 4.7584 9.2385 9.2385 9.2795 9.2795 10.9623 10.9623 11.0361 11.0361 k = 0.2756 0.4774 0.3048 ( 3824 PWs) bands (ev): -10.3814 -10.3814 -10.3795 -10.3795 -0.3125 -0.3125 -0.1971 -0.1971 0.5764 0.5764 0.7725 0.7725 1.3969 1.3969 1.4755 1.4755 3.8243 3.8243 4.0217 4.0217 4.0669 4.0669 4.1224 4.1224 4.2082 4.2082 4.2914 4.2914 4.4011 4.4011 4.4811 4.4811 4.7035 4.7035 4.7626 4.7626 9.2240 9.2240 9.2655 9.2655 10.9274 10.9274 11.0057 11.0057 k = 0.2692 0.4663 0.3048 ( 3820 PWs) bands (ev): -10.3853 -10.3853 -10.3835 -10.3835 -0.3114 -0.3114 -0.2022 -0.2022 0.6037 0.6037 0.7946 0.7946 1.3906 1.3906 1.4706 1.4706 3.8334 3.8334 4.0216 4.0216 4.0691 4.0691 4.1223 4.1223 4.2087 4.2087 4.2915 4.2915 4.4097 4.4097 4.4901 4.4901 4.7074 4.7074 4.7672 4.7672 9.2094 9.2094 9.2514 9.2514 10.8910 10.8910 10.9734 10.9734 k = 0.2628 0.4552 0.3048 ( 3824 PWs) bands (ev): -10.3897 -10.3897 -10.3880 -10.3880 -0.3088 -0.3088 -0.2054 -0.2054 0.6312 0.6312 0.8173 0.8173 1.3837 1.3837 1.4652 1.4652 3.8431 3.8431 4.0211 4.0211 4.0690 4.0690 4.1250 4.1250 4.2099 4.2099 4.2924 4.2924 4.4194 4.4194 4.4995 4.4995 4.7117 4.7117 4.7724 4.7724 9.1949 9.1949 9.2375 9.2375 10.8535 10.8535 10.9393 10.9393 k = 0.2564 0.4441 0.3048 ( 3816 PWs) bands (ev): -10.3946 -10.3946 -10.3929 -10.3929 -0.3046 -0.3046 -0.2067 -0.2067 0.6586 0.6586 0.8404 0.8404 1.3763 1.3763 1.4594 1.4594 3.8532 3.8532 4.0204 4.0204 4.0668 4.0668 4.1298 4.1298 4.2124 4.2124 4.2945 4.2945 4.4301 4.4301 4.5091 4.5091 4.7165 4.7165 4.7781 4.7781 9.1807 9.1807 9.2239 9.2239 10.8152 10.8152 10.9036 10.9036 k = 0.2500 0.4330 0.3048 ( 3824 PWs) bands (ev): -10.3999 -10.3999 -10.3983 -10.3983 -0.2986 -0.2986 -0.2059 -0.2059 0.6858 0.6858 0.8638 0.8638 1.3682 1.3682 1.4531 1.4531 3.8634 3.8634 4.0193 4.0193 4.0633 4.0633 4.1353 4.1353 4.2167 4.2167 4.2983 4.2983 4.4416 4.4416 4.5191 4.5191 4.7216 4.7216 4.7842 4.7843 9.1667 9.1667 9.2105 9.2105 10.7763 10.7763 10.8666 10.8666 k = 0.2436 0.4219 0.3048 ( 3830 PWs) bands (ev): -10.4057 -10.4057 -10.4041 -10.4041 -0.2907 -0.2907 -0.2028 -0.2028 0.7125 0.7125 0.8870 0.8870 1.3597 1.3597 1.4464 1.4464 3.8737 3.8737 4.0180 4.0180 4.0594 4.0594 4.1399 4.1399 4.2234 4.2234 4.3039 4.3039 4.4540 4.4540 4.5293 4.5293 4.7271 4.7271 4.7910 4.7910 9.1530 9.1530 9.1975 9.1975 10.7370 10.7370 10.8284 10.8284 k = 0.2372 0.4108 0.3048 ( 3838 PWs) bands (ev): -10.4119 -10.4119 -10.4103 -10.4103 -0.2810 -0.2810 -0.1975 -0.1975 0.7385 0.7385 0.9100 0.9100 1.3507 1.3507 1.4394 1.4394 3.8838 3.8838 4.0163 4.0163 4.0555 4.0555 4.1430 4.1430 4.2328 4.2328 4.3117 4.3117 4.4671 4.4671 4.5398 4.5398 4.7330 4.7330 4.7983 4.7983 9.1395 9.1395 9.1847 9.1847 10.6974 10.6974 10.7892 10.7892 k = 0.2308 0.3997 0.3048 ( 3842 PWs) bands (ev): -10.4184 -10.4184 -10.4169 -10.4169 -0.2693 -0.2693 -0.1898 -0.1898 0.7637 0.7637 0.9326 0.9326 1.3414 1.3414 1.4321 1.4321 3.8937 3.8937 4.0142 4.0142 4.0522 4.0522 4.1442 4.1442 4.2450 4.2450 4.3216 4.3216 4.4811 4.4811 4.5506 4.5506 4.7394 4.7394 4.8061 4.8061 9.1261 9.1261 9.1721 9.1721 10.6577 10.6577 10.7493 10.7493 k = 0.2244 0.3886 0.3048 ( 3838 PWs) bands (ev): -10.4254 -10.4254 -10.4240 -10.4240 -0.2556 -0.2556 -0.1799 -0.1799 0.7879 0.7879 0.9545 0.9545 1.3319 1.3319 1.4246 1.4246 3.9031 3.9031 4.0118 4.0118 4.0497 4.0497 4.1438 4.1438 4.2596 4.2596 4.3338 4.3338 4.4957 4.4957 4.5617 4.5617 4.7463 4.7463 4.8147 4.8147 9.1126 9.1126 9.1594 9.1594 10.6180 10.6180 10.7089 10.7089 k = 0.2179 0.3775 0.3048 ( 3842 PWs) bands (ev): -10.4328 -10.4328 -10.4314 -10.4314 -0.2400 -0.2400 -0.1678 -0.1678 0.8110 0.8110 0.9756 0.9756 1.3222 1.3222 1.4170 1.4170 3.9119 3.9119 4.0090 4.0090 4.0479 4.0479 4.1422 4.1422 4.2762 4.2762 4.3481 4.3481 4.5111 4.5111 4.5730 4.5730 4.7537 4.7537 4.8238 4.8238 9.0989 9.0989 9.1464 9.1464 10.5787 10.5787 10.6683 10.6683 k = 0.2115 0.3664 0.3048 ( 3834 PWs) bands (ev): -10.4405 -10.4405 -10.4391 -10.4391 -0.2225 -0.2225 -0.1534 -0.1534 0.8329 0.8329 0.9958 0.9958 1.3124 1.3124 1.4093 1.4093 3.9201 3.9201 4.0061 4.0061 4.0469 4.0469 4.1398 4.1398 4.2944 4.2944 4.3641 4.3641 4.5272 4.5272 4.5846 4.5846 4.7617 4.7617 4.8337 4.8337 9.0846 9.0846 9.1328 9.1328 10.5399 10.5399 10.6277 10.6277 k = 0.2051 0.3553 0.3048 ( 3842 PWs) bands (ev): -10.4485 -10.4485 -10.4472 -10.4472 -0.2031 -0.2031 -0.1370 -0.1370 0.8536 0.8536 1.0148 1.0148 1.3029 1.3029 1.4016 1.4016 3.9275 3.9275 4.0032 4.0032 4.0465 4.0465 4.1367 4.1367 4.3140 4.3140 4.3816 4.3816 4.5438 4.5438 4.5964 4.5964 4.7704 4.7704 4.8442 4.8443 9.0693 9.0693 9.1182 9.1182 10.5020 10.5020 10.5877 10.5877 k = 0.1987 0.3442 0.3048 ( 3844 PWs) bands (ev): -10.4568 -10.4568 -10.4555 -10.4555 -0.1821 -0.1821 -0.1185 -0.1185 0.8729 0.8729 1.0326 1.0326 1.2936 1.2936 1.3940 1.3940 3.9344 3.9344 4.0003 4.0003 4.0466 4.0466 4.1333 4.1333 4.3349 4.3349 4.4002 4.4002 4.5610 4.5610 4.6085 4.6085 4.7800 4.7800 4.8557 4.8557 9.0526 9.0526 9.1021 9.1021 10.4656 10.4656 10.5488 10.5488 k = 0.1923 0.3331 0.3048 ( 3836 PWs) bands (ev): -10.4654 -10.4654 -10.4642 -10.4642 -0.1594 -0.1594 -0.0982 -0.0982 0.8909 0.8909 1.0490 1.0490 1.2849 1.2849 1.3867 1.3867 3.9406 3.9406 3.9977 3.9977 4.0472 4.0472 4.1298 4.1298 4.3570 4.3570 4.4195 4.4195 4.5786 4.5786 4.6211 4.6211 4.7906 4.7906 4.8680 4.8680 9.0341 9.0341 9.0841 9.0841 10.4311 10.4311 10.5114 10.5114 k = 0.1859 0.3220 0.3048 ( 3836 PWs) bands (ev): -10.4742 -10.4742 -10.4730 -10.4730 -0.1353 -0.1353 -0.0761 -0.0761 0.9076 0.9076 1.0637 1.0637 1.2769 1.2769 1.3795 1.3795 3.9462 3.9462 3.9954 3.9954 4.0480 4.0480 4.1262 4.1262 4.3800 4.3800 4.4391 4.4391 4.5964 4.5964 4.6340 4.6340 4.8024 4.8024 4.8813 4.8813 9.0133 9.0133 9.0637 9.0637 10.3991 10.3991 10.4764 10.4764 k = 0.1795 0.3109 0.3048 ( 3842 PWs) bands (ev): -10.4831 -10.4831 -10.4820 -10.4820 -0.1098 -0.1098 -0.0525 -0.0525 0.9229 0.9229 1.0767 1.0767 1.2700 1.2700 1.3727 1.3727 3.9513 3.9513 3.9934 3.9934 4.0490 4.0490 4.1227 4.1227 4.4038 4.4038 4.4587 4.4587 4.6142 4.6142 4.6476 4.6476 4.8156 4.8156 4.8954 4.8954 8.9897 8.9897 9.0401 9.0401 10.3704 10.3704 10.4443 10.4443 k = 0.1731 0.2998 0.3048 ( 3842 PWs) bands (ev): -10.4923 -10.4923 -10.4912 -10.4912 -0.0832 -0.0832 -0.0275 -0.0275 0.9369 0.9369 1.0877 1.0877 1.2644 1.2644 1.3664 1.3664 3.9560 3.9560 3.9918 3.9918 4.0503 4.0503 4.1192 4.1192 4.4280 4.4280 4.4780 4.4780 4.6317 4.6317 4.6621 4.6621 4.8304 4.8304 4.9107 4.9107 8.9626 8.9626 9.0130 9.0130 10.3457 10.3457 10.4159 10.4159 k = 0.1667 0.2887 0.3048 ( 3842 PWs) bands (ev): -10.5015 -10.5015 -10.5004 -10.5004 -0.0557 -0.0557 -0.0013 -0.0013 0.9497 0.9497 1.0967 1.0967 1.2603 1.2603 1.3605 1.3605 3.9605 3.9605 3.9906 3.9906 4.0517 4.0517 4.1159 4.1159 4.4524 4.4524 4.4966 4.4966 4.6487 4.6487 4.6778 4.6778 4.8469 4.8469 4.9269 4.9269 8.9316 8.9316 8.9817 8.9817 10.3255 10.3255 10.3920 10.3920 k = 0.1603 0.2776 0.3048 ( 3840 PWs) bands (ev): -10.5108 -10.5108 -10.5098 -10.5098 -0.0274 -0.0274 0.0258 0.0258 0.9614 0.9614 1.1036 1.1036 1.2580 1.2580 1.3551 1.3551 3.9647 3.9647 3.9898 3.9898 4.0532 4.0532 4.1127 4.1127 4.4766 4.4766 4.5145 4.5145 4.6652 4.6652 4.6948 4.6948 4.8651 4.8651 4.9441 4.9441 8.8964 8.8964 8.9459 8.9459 10.3106 10.3106 10.3730 10.3730 k = 0.1538 0.2665 0.3048 ( 3836 PWs) bands (ev): -10.5202 -10.5202 -10.5192 -10.5192 0.0013 0.0013 0.0536 0.0536 0.9721 0.9721 1.1085 1.1085 1.2575 1.2575 1.3503 1.3503 3.9687 3.9687 3.9893 3.9893 4.0548 4.0548 4.1097 4.1097 4.5000 4.5000 4.5313 4.5313 4.6817 4.6817 4.7133 4.7133 4.8850 4.8850 4.9623 4.9623 8.8565 8.8565 8.9052 8.9052 10.3013 10.3013 10.3597 10.3597 k = 0.1474 0.2554 0.3048 ( 3844 PWs) bands (ev): -10.5295 -10.5295 -10.5286 -10.5286 0.0303 0.0303 0.0819 0.0819 0.9819 0.9819 1.1117 1.1117 1.2586 1.2586 1.3460 1.3460 3.9725 3.9725 3.9892 3.9892 4.0564 4.0564 4.1068 4.1068 4.5219 4.5219 4.5471 4.5471 4.6986 4.6986 4.7331 4.7331 4.9064 4.9064 4.9812 4.9812 8.8119 8.8119 8.8596 8.8596 10.2981 10.2981 10.3523 10.3523 k = 0.1410 0.2443 0.3048 ( 3844 PWs) bands (ev): -10.5389 -10.5389 -10.5379 -10.5379 0.0593 0.0593 0.1102 0.1102 0.9910 0.9910 1.1137 1.1137 1.2612 1.2612 1.3424 1.3424 3.9761 3.9761 3.9895 3.9895 4.0580 4.0580 4.1041 4.1041 4.5418 4.5418 4.5619 4.5619 4.7168 4.7168 4.7542 4.7542 4.9292 4.9292 5.0009 5.0009 8.7625 8.7625 8.8090 8.8090 10.3010 10.3010 10.3511 10.3511 k = 0.1346 0.2332 0.3048 ( 3848 PWs) bands (ev): -10.5481 -10.5481 -10.5472 -10.5472 0.0881 0.0881 0.1384 0.1384 0.9996 0.9996 1.1148 1.1148 1.2650 1.2650 1.3393 1.3393 3.9796 3.9796 3.9902 3.9902 4.0597 4.0597 4.1016 4.1016 4.5590 4.5590 4.5757 4.5757 4.7368 4.7368 4.7767 4.7767 4.9530 4.9530 5.0212 5.0212 8.7085 8.7085 8.7536 8.7536 10.3101 10.3101 10.3562 10.3562 k = 0.1282 0.2221 0.3048 ( 3840 PWs) bands (ev): -10.5572 -10.5572 -10.5563 -10.5563 0.1164 0.1164 0.1661 0.1661 1.0079 1.0079 1.1156 1.1156 1.2695 1.2695 1.3368 1.3368 3.9830 3.9830 3.9914 3.9914 4.0614 4.0614 4.0993 4.0993 4.5730 4.5730 4.5886 4.5886 4.7591 4.7591 4.8006 4.8006 4.9776 4.9776 5.0419 5.0419 8.6502 8.6502 8.6939 8.6939 10.3254 10.3254 10.3674 10.3674 k = 0.1218 0.2110 0.3048 ( 3840 PWs) bands (ev): -10.5661 -10.5661 -10.5653 -10.5653 0.1439 0.1439 0.1931 0.1931 1.0161 1.0161 1.1165 1.1165 1.2747 1.2747 1.3348 1.3348 3.9859 3.9859 3.9931 3.9931 4.0632 4.0632 4.0971 4.0971 4.5844 4.5844 4.6002 4.6002 4.7839 4.7839 4.8258 4.8258 5.0025 5.0025 5.0629 5.0629 8.5880 8.5880 8.6301 8.6301 10.3464 10.3464 10.3847 10.3847 k = 0.1154 0.1999 0.3048 ( 3840 PWs) bands (ev): -10.5749 -10.5749 -10.5741 -10.5741 0.1704 0.1704 0.2190 0.2190 1.0243 1.0243 1.1178 1.1178 1.2801 1.2801 1.3334 1.3334 3.9884 3.9884 3.9953 3.9953 4.0649 4.0649 4.0951 4.0951 4.5936 4.5936 4.6100 4.6100 4.8110 4.8110 4.8523 4.8523 5.0276 5.0276 5.0839 5.0839 8.5224 8.5224 8.5628 8.5628 10.3729 10.3729 10.4075 10.4075 k = 0.1090 0.1887 0.3048 ( 3840 PWs) bands (ev): -10.5834 -10.5834 -10.5826 -10.5826 0.1957 0.1957 0.2436 0.2436 1.0328 1.0328 1.1198 1.1198 1.2858 1.2858 1.3325 1.3325 3.9905 3.9905 3.9981 3.9981 4.0666 4.0666 4.0932 4.0932 4.6011 4.6011 4.6180 4.6180 4.8404 4.8404 4.8802 4.8802 5.0524 5.0524 5.1047 5.1047 8.4539 8.4539 8.4927 8.4927 10.4044 10.4044 10.4356 10.4356 k = 0.1026 0.1776 0.3048 ( 3832 PWs) bands (ev): -10.5916 -10.5916 -10.5909 -10.5909 0.2196 0.2196 0.2665 0.2665 1.0416 1.0416 1.1225 1.1225 1.2916 1.2916 1.3320 1.3320 3.9925 3.9925 4.0011 4.0011 4.0683 4.0683 4.0915 4.0915 4.6074 4.6074 4.6243 4.6243 4.8716 4.8716 4.9092 4.9092 5.0769 5.0769 5.1253 5.1253 8.3833 8.3833 8.4202 8.4202 10.4406 10.4406 10.4686 10.4686 k = 0.0962 0.1665 0.3048 ( 3826 PWs) bands (ev): -10.5995 -10.5995 -10.5988 -10.5988 0.2420 0.2420 0.2877 0.2877 1.0509 1.0509 1.1261 1.1261 1.2974 1.2974 1.3321 1.3321 3.9944 3.9944 4.0042 4.0042 4.0699 4.0699 4.0900 4.0900 4.6126 4.6126 4.6293 4.6293 4.9043 4.9043 4.9393 4.9393 5.1006 5.1006 5.1453 5.1453 8.3110 8.3110 8.3461 8.3461 10.4808 10.4808 10.5057 10.5057 k = 0.0897 0.1554 0.3048 ( 3828 PWs) bands (ev): -10.6071 -10.6071 -10.6064 -10.6064 0.2627 0.2627 0.3070 0.3070 1.0606 1.0606 1.1304 1.1304 1.3033 1.3033 1.3326 1.3326 3.9963 3.9963 4.0072 4.0072 4.0715 4.0715 4.0885 4.0885 4.6168 4.6168 4.6330 4.6330 4.9381 4.9381 4.9703 4.9703 5.1236 5.1236 5.1646 5.1646 8.2378 8.2378 8.2711 8.2711 10.5246 10.5246 10.5466 10.5466 k = 0.0833 0.1443 0.3048 ( 3828 PWs) bands (ev): -10.6143 -10.6143 -10.6137 -10.6137 0.2817 0.2817 0.3242 0.3242 1.0708 1.0708 1.1354 1.1354 1.3092 1.3092 1.3335 1.3335 3.9982 3.9982 4.0102 4.0102 4.0730 4.0730 4.0872 4.0872 4.6203 4.6203 4.6358 4.6358 4.9727 4.9727 5.0019 5.0019 5.1455 5.1455 5.1830 5.1830 8.1645 8.1645 8.1959 8.1959 10.5713 10.5713 10.5905 10.5905 k = 0.0769 0.1332 0.3048 ( 3836 PWs) bands (ev): -10.6211 -10.6211 -10.6205 -10.6205 0.2990 0.2990 0.3394 0.3394 1.0813 1.0813 1.1409 1.1409 1.3150 1.3150 1.3349 1.3349 4.0001 4.0001 4.0129 4.0129 4.0744 4.0744 4.0861 4.0861 4.6232 4.6232 4.6378 4.6378 5.0078 5.0078 5.0340 5.0340 5.1663 5.1663 5.2005 5.2005 8.0916 8.0916 8.1211 8.1211 10.6202 10.6202 10.6370 10.6370 k = 0.0705 0.1221 0.3048 ( 3820 PWs) bands (ev): -10.6274 -10.6274 -10.6269 -10.6269 0.3145 0.3145 0.3525 0.3525 1.0920 1.0920 1.1467 1.1467 1.3209 1.3209 1.3368 1.3368 4.0022 4.0022 4.0154 4.0154 4.0757 4.0757 4.0851 4.0851 4.6256 4.6256 4.6392 4.6392 5.0430 5.0430 5.0663 5.0663 5.1859 5.1859 5.2168 5.2168 8.0201 8.0201 8.0476 8.0476 10.6709 10.6709 10.6852 10.6852 k = 0.0641 0.1110 0.3048 ( 3820 PWs) bands (ev): -10.6333 -10.6333 -10.6328 -10.6328 0.3283 0.3283 0.3636 0.3636 1.1028 1.1028 1.1525 1.1525 1.3267 1.3267 1.3391 1.3391 4.0042 4.0042 4.0177 4.0177 4.0770 4.0770 4.0843 4.0843 4.6276 4.6276 4.6400 4.6400 5.0779 5.0779 5.0984 5.0984 5.2041 5.2041 5.2319 5.2319 7.9507 7.9507 7.9760 7.9760 10.7224 10.7224 10.7344 10.7344 k = 0.0577 0.0999 0.3048 ( 3828 PWs) bands (ev): -10.6387 -10.6387 -10.6383 -10.6383 0.3404 0.3404 0.3729 0.3729 1.1134 1.1134 1.1581 1.1581 1.3324 1.3324 1.3417 1.3417 4.0062 4.0062 4.0196 4.0196 4.0780 4.0780 4.0836 4.0836 4.6291 4.6291 4.6404 4.6404 5.1120 5.1120 5.1298 5.1298 5.2209 5.2209 5.2457 5.2457 7.8841 7.8841 7.9073 7.9073 10.7740 10.7740 10.7838 10.7838 k = 0.0513 0.0888 0.3048 ( 3828 PWs) bands (ev): -10.6436 -10.6436 -10.6432 -10.6432 0.3511 0.3511 0.3804 0.3804 1.1236 1.1236 1.1634 1.1634 1.3380 1.3380 1.3447 1.3447 4.0082 4.0082 4.0211 4.0211 4.0790 4.0790 4.0830 4.0830 4.6305 4.6305 4.6406 4.6406 5.1449 5.1449 5.1602 5.1602 5.2362 5.2362 5.2581 5.2581 7.8213 7.8213 7.8423 7.8423 10.8248 10.8248 10.8326 10.8326 k = 0.0449 0.0777 0.3048 ( 3824 PWs) bands (ev): -10.6480 -10.6480 -10.6476 -10.6476 0.3604 0.3604 0.3864 0.3864 1.1333 1.1333 1.1680 1.1680 1.3433 1.3433 1.3480 1.3480 4.0101 4.0101 4.0224 4.0224 4.0799 4.0799 4.0826 4.0826 4.6316 4.6316 4.6405 4.6405 5.1761 5.1761 5.1890 5.1890 5.2500 5.2500 5.2690 5.2690 7.7632 7.7632 7.7818 7.7818 10.8738 10.8738 10.8798 10.8798 k = 0.0385 0.0666 0.3048 ( 3820 PWs) bands (ev): -10.6518 -10.6518 -10.6515 -10.6515 0.3684 0.3684 0.3909 0.3909 1.1422 1.1422 1.1719 1.1719 1.3483 1.3483 1.3513 1.3513 4.0121 4.0121 4.0233 4.0233 4.0806 4.0806 4.0824 4.0824 4.6325 4.6325 4.6401 4.6401 5.2050 5.2050 5.2156 5.2156 5.2622 5.2622 5.2784 5.2784 7.7105 7.7105 7.7267 7.7267 10.9199 10.9199 10.9244 10.9244 k = 0.0321 0.0555 0.3048 ( 3820 PWs) bands (ev): -10.6551 -10.6551 -10.6548 -10.6548 0.3753 0.3753 0.3941 0.3941 1.1503 1.1503 1.1749 1.1749 1.3528 1.3528 1.3545 1.3545 4.0140 4.0140 4.0238 4.0238 4.0812 4.0812 4.0822 4.0822 4.6333 4.6333 4.6397 4.6397 5.2309 5.2309 5.2393 5.2393 5.2729 5.2729 5.2863 5.2863 7.6643 7.6643 7.6779 7.6779 10.9620 10.9620 10.9651 10.9651 k = 0.0256 0.0444 0.3048 ( 3826 PWs) bands (ev): -10.6578 -10.6578 -10.6575 -10.6575 0.3811 0.3811 0.3963 0.3963 1.1574 1.1574 1.1770 1.1770 1.3566 1.3566 1.3576 1.3576 4.0157 4.0157 4.0239 4.0239 4.0816 4.0816 4.0822 4.0822 4.6340 4.6340 4.6391 4.6391 5.2532 5.2532 5.2595 5.2595 5.2821 5.2821 5.2926 5.2926 7.6253 7.6253 7.6363 7.6363 10.9988 10.9988 11.0009 11.0009 k = 0.0192 0.0333 0.3048 ( 3828 PWs) bands (ev): -10.6598 -10.6598 -10.6597 -10.6597 0.3859 0.3859 0.3973 0.3973 1.1635 1.1635 1.1782 1.1782 1.3598 1.3598 1.3602 1.3602 4.0174 4.0174 4.0238 4.0238 4.0820 4.0820 4.0822 4.0822 4.6347 4.6347 4.6385 4.6385 5.2712 5.2712 5.2755 5.2755 5.2899 5.2899 5.2974 5.2974 7.5943 7.5943 7.6027 7.6027 11.0291 11.0291 11.0305 11.0305 k = 0.0128 0.0222 0.3048 ( 3820 PWs) bands (ev): -10.6613 -10.6613 -10.6612 -10.6612 0.3899 0.3899 0.3975 0.3975 1.1685 1.1685 1.1783 1.1783 1.3621 1.3621 1.3622 1.3622 4.0190 4.0190 4.0233 4.0233 4.0822 4.0822 4.0823 4.0823 4.6353 4.6353 4.6379 4.6379 5.2844 5.2844 5.2865 5.2865 5.2965 5.2965 5.3008 5.3008 7.5721 7.5721 7.5777 7.5777 11.0518 11.0518 11.0526 11.0526 k = 0.0064 0.0111 0.3048 ( 3824 PWs) bands (ev): -10.6622 -10.6622 -10.6622 -10.6622 0.3930 0.3930 0.3968 0.3968 1.1725 1.1725 1.1774 1.1774 1.3635 1.3635 1.3635 1.3635 4.0204 4.0204 4.0226 4.0226 4.0823 4.0823 4.0823 4.0823 4.6359 4.6359 4.6372 4.6372 5.2921 5.2921 5.2925 5.2925 5.3015 5.3015 5.3030 5.3030 7.5591 7.5591 7.5619 7.5619 11.0659 11.0659 11.0663 11.0663 k = 0.0000 0.0000 0.3048 ( 3832 PWs) bands (ev): -10.6625 -10.6625 -10.6625 -10.6625 0.3953 0.3953 0.3953 0.3953 1.1755 1.1755 1.1755 1.1755 1.3639 1.3639 1.3639 1.3639 4.0216 4.0216 4.0216 4.0216 4.0823 4.0823 4.0823 4.0823 4.6365 4.6365 4.6365 4.6365 5.2944 5.2944 5.2944 5.2944 5.3036 5.3036 5.3036 5.3036 7.5556 7.5556 7.5556 7.5556 11.0708 11.0708 11.0708 11.0708 k = 0.5000 0.2887 0.3048 ( 3836 PWs) bands (ev): -10.3983 -10.3983 -10.3983 -10.3983 -0.4676 -0.4676 -0.4676 -0.4676 1.1251 1.1251 1.1251 1.1251 1.3682 1.3682 1.3682 1.3682 3.9577 3.9577 3.9577 3.9577 4.1300 4.1300 4.1300 4.1300 4.2033 4.2033 4.2033 4.2033 4.6168 4.6168 4.6168 4.6168 4.7137 4.7137 4.7137 4.7137 8.4575 8.4575 8.4575 8.4575 10.2941 10.2941 10.2941 10.2941 k = 0.5000 0.2887 0.2921 ( 3830 PWs) bands (ev): -10.4023 -10.4023 -10.3943 -10.3943 -0.4768 -0.4768 -0.4566 -0.4566 1.1145 1.1145 1.1346 1.1346 1.3550 1.3550 1.3806 1.3806 3.9524 3.9524 3.9628 3.9628 4.1233 4.1233 4.1362 4.1362 4.1999 4.1999 4.2068 4.2068 4.5984 4.5984 4.6334 4.6334 4.6971 4.6971 4.7318 4.7318 8.4117 8.4117 8.5064 8.5064 10.2657 10.2657 10.3257 10.3257 k = 0.5000 0.2887 0.2794 ( 3830 PWs) bands (ev): -10.4062 -10.4062 -10.3903 -10.3903 -0.4844 -0.4844 -0.4441 -0.4441 1.1027 1.1027 1.1429 1.1429 1.3412 1.3412 1.3920 1.3920 3.9468 3.9468 3.9676 3.9676 4.1159 4.1159 4.1414 4.1414 4.1966 4.1966 4.2102 4.2102 4.5791 4.5791 4.6444 4.6444 4.6858 4.6858 4.7502 4.7502 8.3699 8.3699 8.5573 8.5573 10.2419 10.2419 10.3590 10.3590 k = 0.5000 0.2887 0.2667 ( 3832 PWs) bands (ev): -10.4102 -10.4102 -10.3864 -10.3864 -0.4903 -0.4903 -0.4300 -0.4300 1.0896 1.0896 1.1502 1.1502 1.3273 1.3273 1.4022 1.4022 3.9409 3.9409 3.9721 3.9721 4.1080 4.1080 4.1457 4.1457 4.1936 4.1936 4.2134 4.2134 4.5596 4.5596 4.6416 4.6416 4.6881 4.6881 4.7684 4.7684 8.3328 8.3328 8.6091 8.6091 10.2239 10.2239 10.3926 10.3926 k = 0.5000 0.2887 0.2540 ( 3828 PWs) bands (ev): -10.4141 -10.4141 -10.3826 -10.3826 -0.4945 -0.4945 -0.4144 -0.4144 1.0750 1.0750 1.1563 1.1563 1.3135 1.3135 1.4110 1.4110 3.9348 3.9348 3.9764 3.9764 4.0997 4.0997 4.1487 4.1487 4.1913 4.1913 4.2164 4.2164 4.5400 4.5400 4.6286 4.6286 4.7005 4.7005 4.7860 4.7860 8.3012 8.3012 8.6604 8.6604 10.2132 10.2132 10.4250 10.4250 k = 0.5000 0.2887 0.2413 ( 3830 PWs) bands (ev): -10.4180 -10.4180 -10.3788 -10.3788 -0.4969 -0.4969 -0.3974 -0.3974 1.0588 1.0588 1.1613 1.1613 1.3002 1.3002 1.4183 1.4183 3.9283 3.9283 3.9804 3.9804 4.0911 4.0911 4.1502 4.1502 4.1897 4.1897 4.2192 4.2192 4.5208 4.5208 4.6131 4.6131 4.7153 4.7153 4.8028 4.8028 8.2753 8.2753 8.7097 8.7097 10.2110 10.2110 10.4546 10.4546 k = 0.5000 0.2887 0.2286 ( 3830 PWs) bands (ev): -10.4217 -10.4217 -10.3751 -10.3751 -0.4978 -0.4978 -0.3791 -0.3791 1.0411 1.0411 1.1650 1.1650 1.2879 1.2879 1.4242 1.4242 3.9215 3.9215 3.9842 3.9842 4.0823 4.0823 4.1502 4.1502 4.1890 4.1890 4.2216 4.2216 4.5023 4.5023 4.5972 4.5972 4.7304 4.7304 4.8186 4.8186 8.2555 8.2555 8.7558 8.7558 10.2185 10.2185 10.4800 10.4800 k = 0.5000 0.2887 0.2159 ( 3834 PWs) bands (ev): -10.4254 -10.4254 -10.3716 -10.3716 -0.4970 -0.4970 -0.3598 -0.3598 1.0218 1.0218 1.1674 1.1674 1.2767 1.2767 1.4285 1.4285 3.9145 3.9145 3.9877 3.9877 4.0735 4.0735 4.1485 4.1485 4.1891 4.1891 4.2238 4.2238 4.4848 4.4848 4.5816 4.5816 4.7450 4.7450 4.8332 4.8332 8.2421 8.2421 8.7973 8.7973 10.2366 10.2366 10.4995 10.4995 k = 0.5000 0.2887 0.2032 ( 3832 PWs) bands (ev): -10.4290 -10.4290 -10.3681 -10.3681 -0.4947 -0.4947 -0.3394 -0.3394 1.0009 1.0009 1.1685 1.1685 1.2669 1.2669 1.4315 1.4315 3.9072 3.9072 3.9909 3.9909 4.0646 4.0646 4.1456 4.1456 4.1898 4.1898 4.2258 4.2258 4.4685 4.4685 4.5666 4.5666 4.7591 4.7591 4.8465 4.8465 8.2349 8.2349 8.8333 8.8333 10.2658 10.2658 10.5120 10.5120 k = 0.5000 0.2887 0.1905 ( 3832 PWs) bands (ev): -10.4324 -10.4324 -10.3648 -10.3648 -0.4910 -0.4910 -0.3183 -0.3183 0.9787 0.9787 1.1682 1.1682 1.2586 1.2586 1.4331 1.4331 3.8997 3.8997 3.9937 3.9937 4.0560 4.0560 4.1417 4.1417 4.1906 4.1906 4.2276 4.2276 4.4537 4.4537 4.5521 4.5521 4.7724 4.7724 4.8587 4.8587 8.2340 8.2340 8.8633 8.8633 10.3058 10.3058 10.5167 10.5167 k = 0.5000 0.2887 0.1778 ( 3840 PWs) bands (ev): -10.4358 -10.4358 -10.3616 -10.3616 -0.4860 -0.4860 -0.2965 -0.2965 0.9552 0.9552 1.1668 1.1668 1.2516 1.2516 1.4335 1.4335 3.8920 3.8920 3.9960 3.9960 4.0478 4.0478 4.1371 4.1371 4.1914 4.1914 4.2293 4.2293 4.4403 4.4403 4.5383 4.5383 4.7847 4.7847 4.8696 4.8696 8.2390 8.2390 8.8871 8.8871 10.3553 10.3553 10.5138 10.5138 k = 0.5000 0.2887 0.1651 ( 3838 PWs) bands (ev): -10.4389 -10.4389 -10.3586 -10.3586 -0.4797 -0.4797 -0.2744 -0.2744 0.9309 0.9309 1.1645 1.1645 1.2455 1.2455 1.4329 1.4329 3.8842 3.8842 3.9976 3.9976 4.0402 4.0402 4.1320 4.1320 4.1918 4.1918 4.2310 4.2310 4.4285 4.4285 4.5252 4.5252 4.7960 4.7960 4.8794 4.8794 8.2498 8.2498 8.9049 8.9049 10.4095 10.4095 10.5074 10.5074 k = 0.5000 0.2887 0.1524 ( 3826 PWs) bands (ev): -10.4419 -10.4419 -10.3558 -10.3558 -0.4725 -0.4725 -0.2520 -0.2520 0.9060 0.9060 1.1616 1.1616 1.2402 1.2402 1.4314 1.4314 3.8764 3.8764 3.9982 3.9982 4.0339 4.0339 4.1267 4.1267 4.1919 4.1919 4.2329 4.2329 4.4183 4.4183 4.5130 4.5130 4.8063 4.8063 4.8884 4.8884 8.2657 8.2657 8.9175 8.9175 10.4416 10.4416 10.5230 10.5230 k = 0.5000 0.2887 0.1397 ( 3826 PWs) bands (ev): -10.4447 -10.4447 -10.3532 -10.3532 -0.4644 -0.4644 -0.2298 -0.2298 0.8809 0.8809 1.1584 1.1584 1.2350 1.2350 1.4294 1.4294 3.8688 3.8688 3.9973 3.9973 4.0291 4.0291 4.1212 4.1212 4.1917 4.1917 4.2349 4.2349 4.4095 4.4095 4.5014 4.5014 4.8154 4.8154 4.8964 4.8964 8.2863 8.2863 8.9256 8.9256 10.4261 10.4261 10.5856 10.5856 k = 0.5000 0.2887 0.1270 ( 3830 PWs) bands (ev): -10.4473 -10.4473 -10.3507 -10.3507 -0.4557 -0.4557 -0.2080 -0.2080 0.8560 0.8560 1.1551 1.1551 1.2299 1.2299 1.4269 1.4269 3.8612 3.8612 3.9946 3.9946 4.0263 4.0263 4.1157 4.1157 4.1910 4.1910 4.2370 4.2370 4.4019 4.4019 4.4908 4.4908 4.8232 4.8232 4.9037 4.9037 8.3108 8.3108 8.9301 8.9301 10.3928 10.3928 10.6648 10.6648 k = 0.5000 0.2887 0.1143 ( 3830 PWs) bands (ev): -10.4497 -10.4497 -10.3485 -10.3485 -0.4466 -0.4466 -0.1869 -0.1869 0.8318 0.8318 1.1521 1.1521 1.2244 1.2244 1.4243 1.4243 3.8540 3.8540 3.9904 3.9904 4.0252 4.0252 4.1103 4.1103 4.1901 4.1901 4.2392 4.2392 4.3955 4.3955 4.4810 4.4810 4.8298 4.8298 4.9104 4.9104 8.3384 8.3384 8.9318 8.9318 10.3522 10.3522 10.7497 10.7497 k = 0.5000 0.2887 0.1016 ( 3830 PWs) bands (ev): -10.4518 -10.4518 -10.3464 -10.3464 -0.4373 -0.4373 -0.1668 -0.1668 0.8086 0.8086 1.1495 1.1495 1.2187 1.2187 1.4216 1.4216 3.8472 3.8472 3.9855 3.9855 4.0253 4.0253 4.1052 4.1052 4.1891 4.1891 4.2416 4.2416 4.3901 4.3901 4.4722 4.4722 4.8353 4.8353 4.9165 4.9165 8.3682 8.3682 8.9315 8.9315 10.3077 10.3077 10.8367 10.8367 k = 0.5000 0.2887 0.0889 ( 3826 PWs) bands (ev): -10.4538 -10.4538 -10.3446 -10.3446 -0.4282 -0.4282 -0.1480 -0.1480 0.7869 0.7869 1.1474 1.1474 1.2125 1.2125 1.4191 1.4191 3.8410 3.8410 3.9803 3.9803 4.0260 4.0260 4.1005 4.1005 4.1879 4.1879 4.2439 4.2439 4.3855 4.3855 4.4643 4.4643 4.8397 4.8397 4.9220 4.9220 8.3993 8.3993 8.9299 8.9299 10.2617 10.2617 10.9230 10.9230 k = 0.5000 0.2887 0.0762 ( 3828 PWs) bands (ev): -10.4555 -10.4555 -10.3430 -10.3430 -0.4194 -0.4194 -0.1308 -0.1308 0.7670 0.7670 1.1458 1.1458 1.2062 1.2062 1.4169 1.4169 3.8353 3.8353 3.9754 3.9754 4.0270 4.0270 4.0962 4.0962 4.1868 4.1868 4.2462 4.2462 4.3816 4.3816 4.4575 4.4575 4.8431 4.8431 4.9270 4.9270 8.4302 8.4302 8.9276 8.9276 10.2161 10.2161 11.0061 11.0061 k = 0.5000 0.2887 0.0635 ( 3826 PWs) bands (ev): -10.4569 -10.4569 -10.3417 -10.3417 -0.4114 -0.4114 -0.1157 -0.1157 0.7494 0.7494 1.1448 1.1448 1.1998 1.1998 1.4149 1.4149 3.8304 3.8304 3.9709 3.9709 4.0280 4.0280 4.0924 4.0924 4.1858 4.1858 4.2483 4.2483 4.3783 4.3783 4.4517 4.4517 4.8458 4.8458 4.9313 4.9313 8.4599 8.4599 8.9249 8.9249 10.1730 10.1730 11.0834 11.0834 k = 0.5000 0.2887 0.0508 ( 3818 PWs) bands (ev): -10.4581 -10.4581 -10.3406 -10.3406 -0.4043 -0.4043 -0.1028 -0.1028 0.7344 0.7344 1.1444 1.1444 1.1937 1.1937 1.4133 1.4133 3.8263 3.8263 3.9671 3.9671 4.0290 4.0290 4.0893 4.0893 4.1850 4.1850 4.2502 4.2502 4.3756 4.3756 4.4470 4.4470 4.8477 4.8477 4.9350 4.9350 8.4869 8.4869 8.9223 8.9223 10.1343 10.1343 11.1523 11.1523 k = 0.5000 0.2887 0.0381 ( 3828 PWs) bands (ev): -10.4591 -10.4591 -10.3397 -10.3397 -0.3985 -0.3985 -0.0924 -0.0924 0.7224 0.7224 1.1444 1.1444 1.1881 1.1881 1.4121 1.4121 3.8229 3.8229 3.9639 3.9639 4.0298 4.0298 4.0867 4.0867 4.1842 4.1842 4.2517 4.2517 4.3734 4.3734 4.4433 4.4433 4.8490 4.8490 4.9379 4.9379 8.5098 8.5098 8.9201 8.9201 10.1019 10.1019 11.2098 11.2098 k = 0.5000 0.2887 0.0254 ( 3828 PWs) bands (ev): -10.4597 -10.4597 -10.3391 -10.3391 -0.3942 -0.3942 -0.0849 -0.0849 0.7136 0.7136 1.1448 1.1448 1.1836 1.1836 1.4112 1.4112 3.8206 3.8206 3.9617 3.9617 4.0304 4.0304 4.0849 4.0849 4.1837 4.1837 4.2529 4.2529 4.3719 4.3719 4.4407 4.4407 4.8500 4.8500 4.9400 4.9400 8.5273 8.5273 8.9183 8.9183 10.0774 10.0774 11.2534 11.2534 k = 0.5000 0.2887 0.0127 ( 3832 PWs) bands (ev): -10.4601 -10.4601 -10.3387 -10.3387 -0.3915 -0.3915 -0.0803 -0.0803 0.7082 0.7082 1.1453 1.1453 1.1807 1.1807 1.4107 1.4107 3.8191 3.8191 3.9603 3.9603 4.0308 4.0308 4.0838 4.0838 4.1833 4.1833 4.2536 4.2536 4.3709 4.3709 4.4391 4.4391 4.8505 4.8505 4.9413 4.9413 8.5383 8.5383 8.9172 8.9172 10.0621 10.0621 11.2807 11.2807 k = 0.5000 0.2887-0.0000 ( 3850 PWs) bands (ev): -10.4603 -10.4603 -10.3386 -10.3386 -0.3906 -0.3906 -0.0788 -0.0788 0.7064 0.7064 1.1455 1.1455 1.1796 1.1796 1.4105 1.4105 3.8185 3.8185 3.9597 3.9597 4.0309 4.0309 4.0834 4.0834 4.1832 4.1832 4.2538 4.2538 4.3706 4.3706 4.4386 4.4386 4.8505 4.8505 4.9417 4.9417 8.5420 8.5420 8.9168 8.9168 10.0568 10.0568 11.2899 11.2899 k = 0.3333 0.5774-0.0000 ( 3792 PWs) bands (ev): -10.3687 -10.3664 -10.3654 -10.3654 -0.0433 0.0391 0.2231 0.2231 0.2804 0.2804 0.7859 0.7859 1.0203 1.0915 1.0915 1.0966 3.7549 3.7549 3.7827 3.9644 3.9644 4.0229 4.0229 4.0325 4.1967 4.1967 4.3329 4.3329 4.3351 4.4770 4.4940 4.4940 4.6120 4.6514 4.6514 4.7042 9.8072 9.8189 9.8189 9.9819 10.0359 10.0359 12.1416 12.1416 k = 0.3333 0.5774 0.0127 ( 3798 PWs) bands (ev): -10.3687 -10.3664 -10.3654 -10.3654 -0.0448 0.0372 0.2206 0.2206 0.2810 0.2810 0.7858 0.7858 1.0226 1.0938 1.0938 1.0984 3.7550 3.7550 3.7834 3.9650 3.9650 4.0228 4.0228 4.0330 4.1968 4.1968 4.3327 4.3327 4.3349 4.4768 4.4938 4.4938 4.6123 4.6514 4.6514 4.7044 9.8054 9.8217 9.8217 9.9797 10.0334 10.0334 12.1399 12.1399 k = 0.3333 0.5774 0.0254 ( 3804 PWs) bands (ev): -10.3687 -10.3664 -10.3654 -10.3654 -0.0492 0.0314 0.2133 0.2133 0.2828 0.2828 0.7855 0.7855 1.0293 1.1005 1.1005 1.1037 3.7554 3.7554 3.7853 3.9667 3.9667 4.0227 4.0227 4.0345 4.1970 4.1970 4.3323 4.3323 4.3344 4.4762 4.4931 4.4931 4.6133 4.6517 4.6517 4.7052 9.7999 9.8302 9.8302 9.9732 10.0261 10.0261 12.1344 12.1344 k = 0.3333 0.5774 0.0381 ( 3804 PWs) bands (ev): -10.3686 -10.3664 -10.3654 -10.3654 -0.0563 0.0221 0.2018 0.2018 0.2854 0.2854 0.7848 0.7848 1.0402 1.1113 1.1113 1.1124 3.7560 3.7560 3.7886 3.9696 3.9696 4.0225 4.0225 4.0371 4.1975 4.1975 4.3317 4.3317 4.3336 4.4751 4.4920 4.4920 4.6151 4.6521 4.6521 4.7065 9.7908 9.8443 9.8443 9.9623 10.0140 10.0140 12.1244 12.1244 k = 0.3333 0.5774 0.0508 ( 3816 PWs) bands (ev): -10.3685 -10.3663 -10.3653 -10.3653 -0.0659 0.0097 0.1867 0.1867 0.2888 0.2888 0.7834 0.7834 1.0549 1.1241 1.1261 1.1261 3.7569 3.7569 3.7931 3.9735 3.9735 4.0223 4.0223 4.0406 4.1981 4.1981 4.3307 4.3307 4.3325 4.4737 4.4905 4.4905 4.6175 4.6527 4.6527 4.7083 9.7782 9.8639 9.8639 9.9471 9.9972 9.9972 12.0976 12.1083 k = 0.3333 0.5774 0.0635 ( 3816 PWs) bands (ev): -10.3684 -10.3663 -10.3652 -10.3652 -0.0776 -0.0055 0.1687 0.1687 0.2928 0.2928 0.7813 0.7813 1.0728 1.1386 1.1442 1.1442 3.7580 3.7580 3.7989 3.9786 3.9786 4.0219 4.0219 4.0451 4.1989 4.1989 4.3296 4.3296 4.3311 4.4720 4.4886 4.4886 4.6205 4.6536 4.6536 4.7106 9.7620 9.8884 9.8884 9.9275 9.9763 9.9763 12.0339 12.0829 k = 0.3333 0.5774 0.0762 ( 3813 PWs) bands (ev): -10.3683 -10.3662 -10.3651 -10.3651 -0.0912 -0.0230 0.1486 0.1486 0.2975 0.2975 0.7783 0.7783 1.0935 1.1554 1.1652 1.1652 3.7593 3.7593 3.8059 3.9848 3.9848 4.0216 4.0216 4.0503 4.1999 4.1999 4.3282 4.3282 4.3296 4.4698 4.4864 4.4864 4.6243 4.6546 4.6546 4.7134 9.7425 9.9038 9.9146 9.9146 9.9545 9.9545 11.9669 12.0448 k = 0.3333 0.5774 0.0889 ( 3828 PWs) bands (ev): -10.3682 -10.3661 -10.3650 -10.3650 -0.1063 -0.0421 0.1268 0.1268 0.3028 0.3028 0.7743 0.7743 1.1162 1.1740 1.1885 1.1885 3.7607 3.7607 3.8141 3.9918 3.9918 4.0213 4.0213 4.0561 4.2010 4.2010 4.3265 4.3265 4.3278 4.4672 4.4837 4.4837 4.6286 4.6558 4.6558 4.7164 9.7198 9.8761 9.9110 9.9110 9.9637 9.9637 11.8994 11.9959 k = 0.3333 0.5774 0.1016 ( 3822 PWs) bands (ev): -10.3680 -10.3661 -10.3649 -10.3649 -0.1224 -0.0624 0.1041 0.1041 0.3087 0.3087 0.7694 0.7694 1.1406 1.1941 1.2135 1.2135 3.7623 3.7623 3.8235 3.9996 3.9996 4.0212 4.0212 4.0625 4.2023 4.2023 4.3247 4.3247 4.3261 4.4643 4.4808 4.4808 4.6336 4.6573 4.6573 4.7199 9.6942 9.8445 9.8794 9.8794 10.0020 10.0020 11.8335 11.9421 k = 0.3333 0.5774 0.1143 ( 3822 PWs) bands (ev): -10.3679 -10.3660 -10.3648 -10.3648 -0.1392 -0.0835 0.0808 0.0808 0.3152 0.3152 0.7635 0.7635 1.1659 1.2152 1.2395 1.2395 3.7639 3.7639 3.8339 4.0075 4.0075 4.0218 4.0218 4.0691 4.2038 4.2038 4.3226 4.3226 4.3243 4.4611 4.4775 4.4775 4.6391 4.6590 4.6590 4.7235 9.6659 9.8095 9.8421 9.8421 10.0476 10.0476 11.7707 11.8757 k = 0.3333 0.5774 0.1270 ( 3822 PWs) bands (ev): -10.3677 -10.3659 -10.3647 -10.3647 -0.1563 -0.1049 0.0574 0.0574 0.3223 0.3223 0.7567 0.7567 1.1918 1.2369 1.2661 1.2661 3.7657 3.7657 3.8453 4.0134 4.0134 4.0251 4.0251 4.0758 4.2053 4.2053 4.3204 4.3204 4.3228 4.4575 4.4739 4.4739 4.6452 4.6609 4.6609 4.7273 9.6353 9.7714 9.8014 9.8014 10.0984 10.0984 11.7120 11.8120 k = 0.3333 0.5774 0.1397 ( 3822 PWs) bands (ev): -10.3675 -10.3658 -10.3646 -10.3646 -0.1734 -0.1263 0.0344 0.0344 0.3299 0.3299 0.7492 0.7492 1.2177 1.2586 1.2926 1.2926 3.7674 3.7674 3.8577 4.0152 4.0152 4.0332 4.0332 4.0823 4.2068 4.2068 4.3179 4.3179 4.3215 4.4536 4.4702 4.4702 4.6518 4.6630 4.6630 4.7312 9.6030 9.7309 9.7583 9.7583 10.1541 10.1541 11.6580 11.7524 k = 0.3333 0.5774 0.1524 ( 3822 PWs) bands (ev): -10.3674 -10.3657 -10.3644 -10.3644 -0.1903 -0.1473 0.0120 0.0120 0.3379 0.3379 0.7409 0.7409 1.2433 1.2802 1.3188 1.3188 3.7692 3.7692 3.8708 4.0153 4.0153 4.0435 4.0435 4.0882 4.2085 4.2085 4.3153 4.3153 4.3208 4.4494 4.4663 4.4663 4.6588 4.6653 4.6653 4.7350 9.5694 9.6885 9.7136 9.7136 10.2141 10.2141 11.6092 11.6973 k = 0.3333 0.5774 0.1651 ( 3822 PWs) bands (ev): -10.3672 -10.3657 -10.3643 -10.3643 -0.2065 -0.1676 -0.0094 -0.0094 0.3462 0.3462 0.7322 0.7322 1.2681 1.3011 1.3441 1.3441 3.7710 3.7710 3.8847 4.0149 4.0149 4.0548 4.0548 4.0934 4.2101 4.2101 4.3126 4.3126 4.3206 4.4448 4.4622 4.4622 4.6662 4.6677 4.6677 4.7387 9.5353 9.6451 9.6683 9.6683 10.2782 10.2782 11.5656 11.6470 k = 0.3333 0.5774 0.1778 ( 3822 PWs) bands (ev): -10.3670 -10.3656 -10.3642 -10.3642 -0.2220 -0.1870 -0.0297 -0.0297 0.3548 0.3548 0.7231 0.7231 1.2918 1.3212 1.3683 1.3683 3.7727 3.7727 3.8992 4.0143 4.0143 4.0664 4.0664 4.0974 4.2116 4.2116 4.3099 4.3099 4.3212 4.4400 4.4582 4.4582 4.6702 4.6702 4.6739 4.7422 9.5012 9.6013 9.6231 9.6231 10.3462 10.3462 11.5272 11.6015 k = 0.3333 0.5774 0.1905 ( 3810 PWs) bands (ev): -10.3668 -10.3655 -10.3640 -10.3640 -0.2364 -0.2053 -0.0485 -0.0485 0.3635 0.3635 0.7137 0.7137 1.3142 1.3400 1.3910 1.3910 3.7743 3.7743 3.9143 4.0137 4.0137 4.0783 4.0783 4.1001 4.2131 4.2131 4.3072 4.3072 4.3228 4.4348 4.4542 4.4542 4.6727 4.6727 4.6819 4.7454 9.4680 9.5582 9.5790 9.5790 10.4176 10.4176 11.4938 11.5609 k = 0.3333 0.5774 0.2032 ( 3810 PWs) bands (ev): -10.3666 -10.3655 -10.3639 -10.3639 -0.2496 -0.2222 -0.0658 -0.0658 0.3723 0.3723 0.7044 0.7044 1.3350 1.3574 1.4120 1.4120 3.7758 3.7758 3.9296 4.0130 4.0130 4.0899 4.0899 4.1012 4.2143 4.2143 4.3045 4.3045 4.3254 4.4292 4.4503 4.4503 4.6753 4.6753 4.6899 4.7482 9.4363 9.5164 9.5368 9.5368 10.4922 10.4922 11.4653 11.5249 k = 0.3333 0.5774 0.2159 ( 3804 PWs) bands (ev): -10.3664 -10.3654 -10.3638 -10.3638 -0.2614 -0.2377 -0.0814 -0.0814 0.3809 0.3809 0.6951 0.6951 1.3539 1.3732 1.4310 1.4310 3.7772 3.7772 3.9452 4.0124 4.0124 4.1004 4.1013 4.1013 4.2152 4.2152 4.3019 4.3019 4.3291 4.4234 4.4465 4.4465 4.6778 4.6778 4.6979 4.7504 9.4068 9.4768 9.4974 9.4974 10.5696 10.5696 11.4414 11.4934 k = 0.3333 0.5774 0.2286 ( 3810 PWs) bands (ev): -10.3663 -10.3654 -10.3637 -10.3637 -0.2717 -0.2516 -0.0951 -0.0951 0.3891 0.3891 0.6863 0.6863 1.3708 1.3870 1.4478 1.4478 3.7785 3.7785 3.9608 4.0117 4.0117 4.0977 4.1121 4.1121 4.2157 4.2157 4.2995 4.2995 4.3338 4.4172 4.4430 4.4430 4.6801 4.6801 4.7058 4.7519 9.3803 9.4401 9.4616 9.4616 10.6493 10.6493 11.4218 11.4662 k = 0.3333 0.5774 0.2413 ( 3798 PWs) bands (ev): -10.3661 -10.3654 -10.3636 -10.3636 -0.2804 -0.2637 -0.1069 -0.1069 0.3968 0.3968 0.6780 0.6780 1.3855 1.3988 1.4623 1.4623 3.7796 3.7796 3.9764 4.0112 4.0112 4.0933 4.1221 4.1221 4.2159 4.2159 4.2974 4.2974 4.3393 4.4108 4.4399 4.4399 4.6822 4.6822 4.7135 4.7528 9.3574 9.4071 9.4299 9.4299 10.7309 10.7309 11.4062 11.4431 k = 0.3333 0.5774 0.2540 ( 3810 PWs) bands (ev): -10.3660 -10.3654 -10.3636 -10.3636 -0.2873 -0.2741 -0.1166 -0.1166 0.4036 0.4036 0.6707 0.6707 1.3980 1.4085 1.4744 1.4744 3.7805 3.7805 3.9916 4.0107 4.0107 4.0871 4.1310 4.1310 4.2157 4.2157 4.2956 4.2956 4.3456 4.4040 4.4371 4.4371 4.6840 4.6840 4.7207 4.7527 9.3387 9.3783 9.4032 9.4032 10.8137 10.8137 11.3945 11.4239 k = 0.3333 0.5774 0.2667 ( 3822 PWs) bands (ev): -10.3658 -10.3654 -10.3635 -10.3635 -0.2925 -0.2825 -0.1243 -0.1243 0.4093 0.4093 0.6646 0.6646 1.4080 1.4158 1.4838 1.4838 3.7812 3.7812 4.0065 4.0103 4.0103 4.0792 4.1385 4.1385 4.2151 4.2151 4.2941 4.2941 4.3524 4.3969 4.4349 4.4349 4.6855 4.6855 4.7275 4.7518 9.3246 9.3543 9.3818 9.3818 10.8972 10.8972 11.3863 11.4050 k = 0.3333 0.5774 0.2794 ( 3810 PWs) bands (ev): -10.3657 -10.3654 -10.3635 -10.3635 -0.2957 -0.2891 -0.1298 -0.1298 0.4136 0.4136 0.6600 0.6600 1.4156 1.4208 1.4907 1.4907 3.7818 3.7818 4.0101 4.0101 4.0209 4.0699 4.1443 4.1443 4.2145 4.2145 4.2932 4.2932 4.3597 4.3897 4.4332 4.4332 4.6866 4.6866 4.7336 4.7500 9.3157 9.3355 9.3663 9.3663 10.9801 10.9801 11.3293 11.3293 k = 0.3333 0.5774 0.2921 ( 3792 PWs) bands (ev): -10.3656 -10.3654 -10.3634 -10.3634 -0.2970 -0.2937 -0.1331 -0.1331 0.4163 0.4163 0.6571 0.6571 1.4207 1.4233 1.4948 1.4948 3.7821 3.7821 4.0100 4.0100 4.0347 4.0593 4.1480 4.1480 4.2140 4.2140 4.2926 4.2926 4.3672 4.3823 4.4323 4.4323 4.6874 4.6874 4.7391 4.7473 9.3122 9.3221 9.3568 9.3568 11.0589 11.0589 11.2545 11.2545 k = 0.3333 0.5774 0.3048 ( 3798 PWs) bands (ev): -10.3655 -10.3655 -10.3634 -10.3634 -0.2963 -0.2963 -0.1342 -0.1342 0.4173 0.4173 0.6561 0.6561 1.4232 1.4232 1.4961 1.4961 3.7822 3.7822 4.0099 4.0099 4.0475 4.0475 4.1493 4.1493 4.2138 4.2138 4.2924 4.2924 4.3748 4.3748 4.4319 4.4319 4.6876 4.6876 4.7436 4.7436 9.3143 9.3143 9.3536 9.3536 11.1073 11.1073 11.2074 11.2074 Writing output data file CuBr.save init_run : 0.56s CPU 0.35s WALL ( 1 calls) electrons : 221.00s CPU 130.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 220.99s CPU 130.29s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.12s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.31s WALL ( 327 calls) cegterg : 197.99s CPU 116.29s WALL ( 394 calls) Called by sum_band: Called by *egterg: h_psi : 120.16s CPU 68.16s WALL ( 6643 calls) s_psi : 6.93s CPU 3.81s WALL ( 6643 calls) g_psi : 0.22s CPU 0.15s WALL ( 5922 calls) cdiaghg : 67.22s CPU 41.70s WALL ( 6249 calls) cegterg:over : 8.66s CPU 4.89s WALL ( 5922 calls) cegterg:upda : 6.18s CPU 3.66s WALL ( 5922 calls) cegterg:last : 4.00s CPU 2.29s WALL ( 1048 calls) cdiaghg:chol : 3.69s CPU 2.26s WALL ( 6249 calls) cdiaghg:inve : 1.62s CPU 1.09s WALL ( 6249 calls) cdiaghg:para : 3.70s CPU 2.41s WALL ( 12498 calls) Called by h_psi: h_psi:vloc : 106.22s CPU 60.27s WALL ( 6643 calls) h_psi:vnl : 13.72s CPU 7.74s WALL ( 6643 calls) add_vuspsi : 7.76s CPU 4.28s WALL ( 6643 calls) General routines calbec : 5.94s CPU 3.44s WALL ( 6643 calls) fft : 0.03s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 100.77s CPU 57.16s WALL ( 565592 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.41s CPU 0.89s WALL ( 654 calls) Parallel routines fft_scatter : 45.20s CPU 26.30s WALL ( 565615 calls) PWSCF : 3m54.87s CPU 2m34.62s WALL This run was terminated on: 4: 9: 4 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=