Program PWSCF v.5.1.1 starts on 4Nov2015 at 5:56:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./Zr6Sb2Pt.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 134 62 17 4159 1302 201 Max 136 63 18 4163 1316 204 Sum 6469 3001 859 199703 62779 9743 bravais-lattice index = 14 lattice parameter (alat) = 14.7252 a.u. unit-cell volume = 1312.3626 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.725217 celldm(2)= 1.000000 celldm(3)= 0.474611 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.474611 ) 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 2.106987 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 268 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0037313 k( 3) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0037313 k( 4) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0037313 k( 5) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0037313 k( 6) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0037313 k( 7) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0037313 k( 8) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0037313 k( 9) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0037313 k( 10) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0037313 k( 11) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0037313 k( 12) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0037313 k( 13) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0037313 k( 14) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0037313 k( 15) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0037313 k( 16) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0037313 k( 17) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0037313 k( 18) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0037313 k( 19) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0037313 k( 20) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0037313 k( 21) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0037313 k( 22) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0037313 k( 23) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0037313 k( 24) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0037313 k( 25) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0037313 k( 26) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0037313 k( 27) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0037313 k( 28) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0037313 k( 29) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0037313 k( 30) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0037313 k( 31) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0037313 k( 32) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0037313 k( 33) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0037313 k( 34) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0037313 k( 35) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0037313 k( 36) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0037313 k( 37) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0037313 k( 38) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0037313 k( 39) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0037313 k( 40) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0037313 k( 41) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0037313 k( 42) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0037313 k( 43) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0037313 k( 44) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0037313 k( 45) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0037313 k( 46) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0037313 k( 47) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0037313 k( 48) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0037313 k( 49) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0037313 k( 50) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0037313 k( 51) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0037313 k( 52) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0037313 k( 53) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0037313 k( 54) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0037313 k( 55) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0037313 k( 56) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0037313 k( 57) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0037313 k( 58) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0037313 k( 59) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0037313 k( 60) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0037313 k( 61) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0037313 k( 62) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0037313 k( 63) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0037313 k( 64) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0037313 k( 65) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0037313 k( 66) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0037313 k( 67) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0037313 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 69) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 70) = ( 0.0000000 0.0000000 0.0244999), wk = 0.0037313 k( 71) = ( 0.0000000 0.0000000 0.0489997), wk = 0.0037313 k( 72) = ( 0.0000000 0.0000000 0.0734996), wk = 0.0037313 k( 73) = ( 0.0000000 0.0000000 0.0979994), wk = 0.0037313 k( 74) = ( 0.0000000 0.0000000 0.1224993), wk = 0.0037313 k( 75) = ( 0.0000000 0.0000000 0.1469991), wk = 0.0037313 k( 76) = ( 0.0000000 0.0000000 0.1714990), wk = 0.0037313 k( 77) = ( 0.0000000 0.0000000 0.1959988), wk = 0.0037313 k( 78) = ( 0.0000000 0.0000000 0.2204987), wk = 0.0037313 k( 79) = ( 0.0000000 0.0000000 0.2449985), wk = 0.0037313 k( 80) = ( 0.0000000 0.0000000 0.2694984), wk = 0.0037313 k( 81) = ( 0.0000000 0.0000000 0.2939982), wk = 0.0037313 k( 82) = ( 0.0000000 0.0000000 0.3184981), wk = 0.0037313 k( 83) = ( 0.0000000 0.0000000 0.3429979), wk = 0.0037313 k( 84) = ( 0.0000000 0.0000000 0.3674978), wk = 0.0037313 k( 85) = ( 0.0000000 0.0000000 0.3919976), wk = 0.0037313 k( 86) = ( 0.0000000 0.0000000 0.4164975), wk = 0.0037313 k( 87) = ( 0.0000000 0.0000000 0.4409973), wk = 0.0037313 k( 88) = ( 0.0000000 0.0000000 0.4654972), wk = 0.0037313 k( 89) = ( 0.0000000 0.0000000 0.4899970), wk = 0.0037313 k( 90) = ( 0.0000000 0.0000000 0.5144969), wk = 0.0037313 k( 91) = ( 0.0000000 0.0000000 0.5389967), wk = 0.0037313 k( 92) = ( 0.0000000 0.0000000 0.5634966), wk = 0.0037313 k( 93) = ( 0.0000000 0.0000000 0.5879965), wk = 0.0037313 k( 94) = ( 0.0000000 0.0000000 0.6124963), wk = 0.0037313 k( 95) = ( 0.0000000 0.0000000 0.6369962), wk = 0.0037313 k( 96) = ( 0.0000000 0.0000000 0.6614960), wk = 0.0037313 k( 97) = ( 0.0000000 0.0000000 0.6859959), wk = 0.0037313 k( 98) = ( 0.0000000 0.0000000 0.7104957), wk = 0.0037313 k( 99) = ( 0.0000000 0.0000000 0.7349956), wk = 0.0037313 k( 100) = ( 0.0000000 0.0000000 0.7594954), wk = 0.0037313 k( 101) = ( 0.0000000 0.0000000 0.7839953), wk = 0.0037313 k( 102) = ( 0.0000000 0.0000000 0.8084951), wk = 0.0037313 k( 103) = ( 0.0000000 0.0000000 0.8329950), wk = 0.0037313 k( 104) = ( 0.0000000 0.0000000 0.8574948), wk = 0.0037313 k( 105) = ( 0.0000000 0.0000000 0.8819947), wk = 0.0037313 k( 106) = ( 0.0000000 0.0000000 0.9064945), wk = 0.0037313 k( 107) = ( 0.0000000 0.0000000 0.9309944), wk = 0.0037313 k( 108) = ( 0.0000000 0.0000000 0.9554942), wk = 0.0037313 k( 109) = ( 0.0000000 0.0000000 0.9799941), wk = 0.0037313 k( 110) = ( 0.0000000 0.0000000 1.0044939), wk = 0.0037313 k( 111) = ( 0.0000000 0.0000000 1.0289938), wk = 0.0037313 k( 112) = ( 0.0000000 0.0000000 1.0534936), wk = 0.0037313 k( 113) = ( 0.0000000 0.0000000 1.0534936), wk = 0.0037313 k( 114) = ( 0.0208333 0.0120281 1.0534936), wk = 0.0037313 k( 115) = ( 0.0416667 0.0240563 1.0534936), wk = 0.0037313 k( 116) = ( 0.0625000 0.0360844 1.0534936), wk = 0.0037313 k( 117) = ( 0.0833333 0.0481125 1.0534936), wk = 0.0037313 k( 118) = ( 0.1041667 0.0601407 1.0534936), wk = 0.0037313 k( 119) = ( 0.1250000 0.0721688 1.0534936), wk = 0.0037313 k( 120) = ( 0.1458333 0.0841969 1.0534936), wk = 0.0037313 k( 121) = ( 0.1666667 0.0962250 1.0534936), wk = 0.0037313 k( 122) = ( 0.1875000 0.1082532 1.0534936), wk = 0.0037313 k( 123) = ( 0.2083333 0.1202813 1.0534936), wk = 0.0037313 k( 124) = ( 0.2291667 0.1323094 1.0534936), wk = 0.0037313 k( 125) = ( 0.2500000 0.1443376 1.0534936), wk = 0.0037313 k( 126) = ( 0.2708333 0.1563657 1.0534936), wk = 0.0037313 k( 127) = ( 0.2916667 0.1683938 1.0534936), wk = 0.0037313 k( 128) = ( 0.3125000 0.1804220 1.0534936), wk = 0.0037313 k( 129) = ( 0.3333333 0.1924501 1.0534936), wk = 0.0037313 k( 130) = ( 0.3541667 0.2044782 1.0534936), wk = 0.0037313 k( 131) = ( 0.3750000 0.2165064 1.0534936), wk = 0.0037313 k( 132) = ( 0.3958333 0.2285345 1.0534936), wk = 0.0037313 k( 133) = ( 0.4166667 0.2405626 1.0534936), wk = 0.0037313 k( 134) = ( 0.4375000 0.2525907 1.0534936), wk = 0.0037313 k( 135) = ( 0.4583333 0.2646189 1.0534936), wk = 0.0037313 k( 136) = ( 0.4791667 0.2766470 1.0534936), wk = 0.0037313 k( 137) = ( 0.5000000 0.2886751 1.0534936), wk = 0.0037313 k( 138) = ( 0.5000000 0.2886751 1.0534936), wk = 0.0037313 k( 139) = ( 0.4880952 0.3092948 1.0534936), wk = 0.0037313 k( 140) = ( 0.4761905 0.3299144 1.0534936), wk = 0.0037313 k( 141) = ( 0.4642857 0.3505341 1.0534936), wk = 0.0037313 k( 142) = ( 0.4523810 0.3711537 1.0534936), wk = 0.0037313 k( 143) = ( 0.4404762 0.3917734 1.0534936), wk = 0.0037313 k( 144) = ( 0.4285714 0.4123930 1.0534936), wk = 0.0037313 k( 145) = ( 0.4166667 0.4330127 1.0534936), wk = 0.0037313 k( 146) = ( 0.4047619 0.4536324 1.0534936), wk = 0.0037313 k( 147) = ( 0.3928571 0.4742520 1.0534936), wk = 0.0037313 k( 148) = ( 0.3809524 0.4948717 1.0534936), wk = 0.0037313 k( 149) = ( 0.3690476 0.5154913 1.0534936), wk = 0.0037313 k( 150) = ( 0.3571429 0.5361110 1.0534936), wk = 0.0037313 k( 151) = ( 0.3452381 0.5567306 1.0534936), wk = 0.0037313 k( 152) = ( 0.3333333 0.5773503 1.0534936), wk = 0.0037313 k( 153) = ( 0.3333333 0.5773503 1.0534936), wk = 0.0037313 k( 154) = ( 0.3209877 0.5559669 1.0534936), wk = 0.0037313 k( 155) = ( 0.3086420 0.5345836 1.0534936), wk = 0.0037313 k( 156) = ( 0.2962963 0.5132002 1.0534936), wk = 0.0037313 k( 157) = ( 0.2839506 0.4918169 1.0534936), wk = 0.0037313 k( 158) = ( 0.2716049 0.4704336 1.0534936), wk = 0.0037313 k( 159) = ( 0.2592593 0.4490502 1.0534936), wk = 0.0037313 k( 160) = ( 0.2469136 0.4276669 1.0534936), wk = 0.0037313 k( 161) = ( 0.2345679 0.4062835 1.0534936), wk = 0.0037313 k( 162) = ( 0.2222222 0.3849002 1.0534936), wk = 0.0037313 k( 163) = ( 0.2098765 0.3635168 1.0534936), wk = 0.0037313 k( 164) = ( 0.1975309 0.3421335 1.0534936), wk = 0.0037313 k( 165) = ( 0.1851852 0.3207502 1.0534936), wk = 0.0037313 k( 166) = ( 0.1728395 0.2993668 1.0534936), wk = 0.0037313 k( 167) = ( 0.1604938 0.2779835 1.0534936), wk = 0.0037313 k( 168) = ( 0.1481482 0.2566001 1.0534936), wk = 0.0037313 k( 169) = ( 0.1358025 0.2352168 1.0534936), wk = 0.0037313 k( 170) = ( 0.1234568 0.2138334 1.0534936), wk = 0.0037313 k( 171) = ( 0.1111111 0.1924501 1.0534936), wk = 0.0037313 k( 172) = ( 0.0987654 0.1710667 1.0534936), wk = 0.0037313 k( 173) = ( 0.0864198 0.1496834 1.0534936), wk = 0.0037313 k( 174) = ( 0.0740741 0.1283001 1.0534936), wk = 0.0037313 k( 175) = ( 0.0617284 0.1069167 1.0534936), wk = 0.0037313 k( 176) = ( 0.0493827 0.0855334 1.0534936), wk = 0.0037313 k( 177) = ( 0.0370370 0.0641500 1.0534936), wk = 0.0037313 k( 178) = ( 0.0246914 0.0427667 1.0534936), wk = 0.0037313 k( 179) = ( 0.0123457 0.0213833 1.0534936), wk = 0.0037313 k( 180) = ( 0.0000000 0.0000000 1.0534936), wk = 0.0037313 k( 181) = ( 0.5000000 0.2886751 1.0534936), wk = 0.0037313 k( 182) = ( 0.5000000 0.2886751 1.0289938), wk = 0.0037313 k( 183) = ( 0.5000000 0.2886751 1.0044939), wk = 0.0037313 k( 184) = ( 0.5000000 0.2886751 0.9799941), wk = 0.0037313 k( 185) = ( 0.5000000 0.2886751 0.9554942), wk = 0.0037313 k( 186) = ( 0.5000000 0.2886751 0.9309944), wk = 0.0037313 k( 187) = ( 0.5000000 0.2886751 0.9064945), wk = 0.0037313 k( 188) = ( 0.5000000 0.2886751 0.8819947), wk = 0.0037313 k( 189) = ( 0.5000000 0.2886751 0.8574948), wk = 0.0037313 k( 190) = ( 0.5000000 0.2886751 0.8329950), wk = 0.0037313 k( 191) = ( 0.5000000 0.2886751 0.8084951), wk = 0.0037313 k( 192) = ( 0.5000000 0.2886751 0.7839953), wk = 0.0037313 k( 193) = ( 0.5000000 0.2886751 0.7594954), wk = 0.0037313 k( 194) = ( 0.5000000 0.2886751 0.7349956), wk = 0.0037313 k( 195) = ( 0.5000000 0.2886751 0.7104957), wk = 0.0037313 k( 196) = ( 0.5000000 0.2886751 0.6859959), wk = 0.0037313 k( 197) = ( 0.5000000 0.2886751 0.6614960), wk = 0.0037313 k( 198) = ( 0.5000000 0.2886751 0.6369962), wk = 0.0037313 k( 199) = ( 0.5000000 0.2886751 0.6124963), wk = 0.0037313 k( 200) = ( 0.5000000 0.2886751 0.5879965), wk = 0.0037313 k( 201) = ( 0.5000000 0.2886751 0.5634966), wk = 0.0037313 k( 202) = ( 0.5000000 0.2886751 0.5389967), wk = 0.0037313 k( 203) = ( 0.5000000 0.2886751 0.5144969), wk = 0.0037313 k( 204) = ( 0.5000000 0.2886751 0.4899970), wk = 0.0037313 k( 205) = ( 0.5000000 0.2886751 0.4654972), wk = 0.0037313 k( 206) = ( 0.5000000 0.2886751 0.4409973), wk = 0.0037313 k( 207) = ( 0.5000000 0.2886751 0.4164975), wk = 0.0037313 k( 208) = ( 0.5000000 0.2886751 0.3919976), wk = 0.0037313 k( 209) = ( 0.5000000 0.2886751 0.3674978), wk = 0.0037313 k( 210) = ( 0.5000000 0.2886751 0.3429979), wk = 0.0037313 k( 211) = ( 0.5000000 0.2886751 0.3184981), wk = 0.0037313 k( 212) = ( 0.5000000 0.2886751 0.2939982), wk = 0.0037313 k( 213) = ( 0.5000000 0.2886751 0.2694984), wk = 0.0037313 k( 214) = ( 0.5000000 0.2886751 0.2449985), wk = 0.0037313 k( 215) = ( 0.5000000 0.2886751 0.2204987), wk = 0.0037313 k( 216) = ( 0.5000000 0.2886751 0.1959988), wk = 0.0037313 k( 217) = ( 0.5000000 0.2886751 0.1714990), wk = 0.0037313 k( 218) = ( 0.5000000 0.2886751 0.1469991), wk = 0.0037313 k( 219) = ( 0.5000000 0.2886751 0.1224993), wk = 0.0037313 k( 220) = ( 0.5000000 0.2886751 0.0979994), wk = 0.0037313 k( 221) = ( 0.5000000 0.2886751 0.0734996), wk = 0.0037313 k( 222) = ( 0.5000000 0.2886751 0.0489997), wk = 0.0037313 k( 223) = ( 0.5000000 0.2886751 0.0244999), wk = 0.0037313 k( 224) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0037313 k( 225) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0037313 k( 226) = ( 0.3333333 0.5773503 0.0244999), wk = 0.0037313 k( 227) = ( 0.3333333 0.5773503 0.0489997), wk = 0.0037313 k( 228) = ( 0.3333333 0.5773503 0.0734996), wk = 0.0037313 k( 229) = ( 0.3333333 0.5773503 0.0979994), wk = 0.0037313 k( 230) = ( 0.3333333 0.5773503 0.1224993), wk = 0.0037313 k( 231) = ( 0.3333333 0.5773503 0.1469991), wk = 0.0037313 k( 232) = ( 0.3333333 0.5773503 0.1714990), wk = 0.0037313 k( 233) = ( 0.3333333 0.5773503 0.1959988), wk = 0.0037313 k( 234) = ( 0.3333333 0.5773503 0.2204987), wk = 0.0037313 k( 235) = ( 0.3333333 0.5773503 0.2449985), wk = 0.0037313 k( 236) = ( 0.3333333 0.5773503 0.2694984), wk = 0.0037313 k( 237) = ( 0.3333333 0.5773503 0.2939982), wk = 0.0037313 k( 238) = ( 0.3333333 0.5773503 0.3184981), wk = 0.0037313 k( 239) = ( 0.3333333 0.5773503 0.3429979), wk = 0.0037313 k( 240) = ( 0.3333333 0.5773503 0.3674978), wk = 0.0037313 k( 241) = ( 0.3333333 0.5773503 0.3919976), wk = 0.0037313 k( 242) = ( 0.3333333 0.5773503 0.4164975), wk = 0.0037313 k( 243) = ( 0.3333333 0.5773503 0.4409973), wk = 0.0037313 k( 244) = ( 0.3333333 0.5773503 0.4654972), wk = 0.0037313 k( 245) = ( 0.3333333 0.5773503 0.4899970), wk = 0.0037313 k( 246) = ( 0.3333333 0.5773503 0.5144969), wk = 0.0037313 k( 247) = ( 0.3333333 0.5773503 0.5389967), wk = 0.0037313 k( 248) = ( 0.3333333 0.5773503 0.5634966), wk = 0.0037313 k( 249) = ( 0.3333333 0.5773503 0.5879965), wk = 0.0037313 k( 250) = ( 0.3333333 0.5773503 0.6124963), wk = 0.0037313 k( 251) = ( 0.3333333 0.5773503 0.6369962), wk = 0.0037313 k( 252) = ( 0.3333333 0.5773503 0.6614960), wk = 0.0037313 k( 253) = ( 0.3333333 0.5773503 0.6859959), wk = 0.0037313 k( 254) = ( 0.3333333 0.5773503 0.7104957), wk = 0.0037313 k( 255) = ( 0.3333333 0.5773503 0.7349956), wk = 0.0037313 k( 256) = ( 0.3333333 0.5773503 0.7594954), wk = 0.0037313 k( 257) = ( 0.3333333 0.5773503 0.7839953), wk = 0.0037313 k( 258) = ( 0.3333333 0.5773503 0.8084951), wk = 0.0037313 k( 259) = ( 0.3333333 0.5773503 0.8329950), wk = 0.0037313 k( 260) = ( 0.3333333 0.5773503 0.8574948), wk = 0.0037313 k( 261) = ( 0.3333333 0.5773503 0.8819947), wk = 0.0037313 k( 262) = ( 0.3333333 0.5773503 0.9064945), wk = 0.0037313 k( 263) = ( 0.3333333 0.5773503 0.9309944), wk = 0.0037313 k( 264) = ( 0.3333333 0.5773503 0.9554942), wk = 0.0037313 k( 265) = ( 0.3333333 0.5773503 0.9799941), wk = 0.0037313 k( 266) = ( 0.3333333 0.5773503 1.0044939), wk = 0.0037313 k( 267) = ( 0.3333333 0.5773503 1.0289938), wk = 0.0037313 k( 268) = ( 0.3333333 0.5773503 1.0534936), wk = 0.0037313 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0037313 k( 3) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0037313 k( 4) = ( 0.0625000 -0.0000000 0.0000000), wk = 0.0037313 k( 5) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0037313 k( 6) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0037313 k( 7) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0037313 k( 8) = ( 0.1458333 -0.0000000 0.0000000), wk = 0.0037313 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0037313 k( 10) = ( 0.1875000 -0.0000000 0.0000000), wk = 0.0037313 k( 11) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0037313 k( 12) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0037313 k( 13) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0037313 k( 14) = ( 0.2708333 0.0000000 0.0000000), wk = 0.0037313 k( 15) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0037313 k( 16) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0037313 k( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0037313 k( 18) = ( 0.3541667 -0.0000000 0.0000000), wk = 0.0037313 k( 19) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0037313 k( 20) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0037313 k( 21) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0037313 k( 22) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0037313 k( 23) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0037313 k( 24) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0037313 k( 25) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0037313 k( 26) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0037313 k( 27) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0037313 k( 28) = ( 0.4761905 0.0476190 0.0000000), wk = 0.0037313 k( 29) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0037313 k( 30) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0037313 k( 31) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0037313 k( 32) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0037313 k( 33) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0037313 k( 34) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0037313 k( 35) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0037313 k( 36) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0037313 k( 37) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0037313 k( 38) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0037313 k( 39) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0037313 k( 40) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0037313 k( 41) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0037313 k( 42) = ( 0.3209877 0.3209876 0.0000000), wk = 0.0037313 k( 43) = ( 0.3086420 0.3086420 -0.0000000), wk = 0.0037313 k( 44) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0037313 k( 45) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0037313 k( 46) = ( 0.2716049 0.2716049 0.0000000), wk = 0.0037313 k( 47) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0037313 k( 48) = ( 0.2469136 0.2469136 0.0000000), wk = 0.0037313 k( 49) = ( 0.2345679 0.2345679 0.0000000), wk = 0.0037313 k( 50) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0037313 k( 51) = ( 0.2098765 0.2098765 -0.0000000), wk = 0.0037313 k( 52) = ( 0.1975309 0.1975309 0.0000000), wk = 0.0037313 k( 53) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0037313 k( 54) = ( 0.1728395 0.1728395 0.0000000), wk = 0.0037313 k( 55) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0037313 k( 56) = ( 0.1481482 0.1481481 0.0000000), wk = 0.0037313 k( 57) = ( 0.1358025 0.1358025 0.0000000), wk = 0.0037313 k( 58) = ( 0.1234568 0.1234568 0.0000000), wk = 0.0037313 k( 59) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0037313 k( 60) = ( 0.0987654 0.0987654 0.0000000), wk = 0.0037313 k( 61) = ( 0.0864198 0.0864197 0.0000000), wk = 0.0037313 k( 62) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0037313 k( 63) = ( 0.0617284 0.0617284 0.0000000), wk = 0.0037313 k( 64) = ( 0.0493827 0.0493827 0.0000000), wk = 0.0037313 k( 65) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0037313 k( 66) = ( 0.0246914 0.0246914 0.0000000), wk = 0.0037313 k( 67) = ( 0.0123457 0.0123457 0.0000000), wk = 0.0037313 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 69) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 70) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0037313 k( 71) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0037313 k( 72) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0037313 k( 73) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0037313 k( 74) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0037313 k( 75) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0037313 k( 76) = ( 0.0000000 0.0000000 0.0813954), wk = 0.0037313 k( 77) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0037313 k( 78) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0037313 k( 79) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0037313 k( 80) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0037313 k( 81) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0037313 k( 82) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0037313 k( 83) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0037313 k( 84) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0037313 k( 85) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0037313 k( 86) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0037313 k( 87) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0037313 k( 88) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0037313 k( 89) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0037313 k( 90) = ( 0.0000000 0.0000000 0.2441860), wk = 0.0037313 k( 91) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0037313 k( 92) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0037313 k( 93) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0037313 k( 94) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0037313 k( 95) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0037313 k( 96) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0037313 k( 97) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0037313 k( 98) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0037313 k( 99) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0037313 k( 100) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0037313 k( 101) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0037313 k( 102) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0037313 k( 103) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0037313 k( 104) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0037313 k( 105) = ( 0.0000000 0.0000000 0.4186047), wk = 0.0037313 k( 106) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0037313 k( 107) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0037313 k( 108) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0037313 k( 109) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0037313 k( 110) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0037313 k( 111) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0037313 k( 112) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 113) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 114) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0037313 k( 115) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0037313 k( 116) = ( 0.0625000 -0.0000000 0.5000000), wk = 0.0037313 k( 117) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0037313 k( 118) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0037313 k( 119) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0037313 k( 120) = ( 0.1458333 -0.0000000 0.5000000), wk = 0.0037313 k( 121) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0037313 k( 122) = ( 0.1875000 -0.0000000 0.5000000), wk = 0.0037313 k( 123) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0037313 k( 124) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0037313 k( 125) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0037313 k( 126) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0037313 k( 127) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0037313 k( 128) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0037313 k( 129) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0037313 k( 130) = ( 0.3541667 -0.0000000 0.5000000), wk = 0.0037313 k( 131) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0037313 k( 132) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0037313 k( 133) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0037313 k( 134) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0037313 k( 135) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0037313 k( 136) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0037313 k( 137) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0037313 k( 138) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0037313 k( 139) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0037313 k( 140) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0037313 k( 141) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0037313 k( 142) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0037313 k( 143) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0037313 k( 144) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0037313 k( 145) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0037313 k( 146) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0037313 k( 147) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0037313 k( 148) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0037313 k( 149) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0037313 k( 150) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0037313 k( 151) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0037313 k( 152) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0037313 k( 153) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0037313 k( 154) = ( 0.3209877 0.3209876 0.5000000), wk = 0.0037313 k( 155) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0037313 k( 156) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0037313 k( 157) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0037313 k( 158) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0037313 k( 159) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0037313 k( 160) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0037313 k( 161) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0037313 k( 162) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0037313 k( 163) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0037313 k( 164) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0037313 k( 165) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0037313 k( 166) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0037313 k( 167) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0037313 k( 168) = ( 0.1481482 0.1481481 0.5000000), wk = 0.0037313 k( 169) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0037313 k( 170) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0037313 k( 171) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0037313 k( 172) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0037313 k( 173) = ( 0.0864198 0.0864197 0.5000000), wk = 0.0037313 k( 174) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0037313 k( 175) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0037313 k( 176) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0037313 k( 177) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0037313 k( 178) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0037313 k( 179) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0037313 k( 180) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0037313 k( 181) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0037313 k( 182) = ( 0.5000000 -0.0000000 0.4883721), wk = 0.0037313 k( 183) = ( 0.5000000 -0.0000000 0.4767442), wk = 0.0037313 k( 184) = ( 0.5000000 -0.0000000 0.4651163), wk = 0.0037313 k( 185) = ( 0.5000000 -0.0000000 0.4534884), wk = 0.0037313 k( 186) = ( 0.5000000 -0.0000000 0.4418605), wk = 0.0037313 k( 187) = ( 0.5000000 -0.0000000 0.4302326), wk = 0.0037313 k( 188) = ( 0.5000000 -0.0000000 0.4186047), wk = 0.0037313 k( 189) = ( 0.5000000 -0.0000000 0.4069767), wk = 0.0037313 k( 190) = ( 0.5000000 -0.0000000 0.3953488), wk = 0.0037313 k( 191) = ( 0.5000000 -0.0000000 0.3837209), wk = 0.0037313 k( 192) = ( 0.5000000 -0.0000000 0.3720930), wk = 0.0037313 k( 193) = ( 0.5000000 -0.0000000 0.3604651), wk = 0.0037313 k( 194) = ( 0.5000000 -0.0000000 0.3488372), wk = 0.0037313 k( 195) = ( 0.5000000 -0.0000000 0.3372093), wk = 0.0037313 k( 196) = ( 0.5000000 -0.0000000 0.3255814), wk = 0.0037313 k( 197) = ( 0.5000000 -0.0000000 0.3139535), wk = 0.0037313 k( 198) = ( 0.5000000 -0.0000000 0.3023256), wk = 0.0037313 k( 199) = ( 0.5000000 -0.0000000 0.2906977), wk = 0.0037313 k( 200) = ( 0.5000000 -0.0000000 0.2790698), wk = 0.0037313 k( 201) = ( 0.5000000 -0.0000000 0.2674419), wk = 0.0037313 k( 202) = ( 0.5000000 -0.0000000 0.2558140), wk = 0.0037313 k( 203) = ( 0.5000000 -0.0000000 0.2441860), wk = 0.0037313 k( 204) = ( 0.5000000 -0.0000000 0.2325581), wk = 0.0037313 k( 205) = ( 0.5000000 -0.0000000 0.2209302), wk = 0.0037313 k( 206) = ( 0.5000000 -0.0000000 0.2093023), wk = 0.0037313 k( 207) = ( 0.5000000 -0.0000000 0.1976744), wk = 0.0037313 k( 208) = ( 0.5000000 -0.0000000 0.1860465), wk = 0.0037313 k( 209) = ( 0.5000000 -0.0000000 0.1744186), wk = 0.0037313 k( 210) = ( 0.5000000 -0.0000000 0.1627907), wk = 0.0037313 k( 211) = ( 0.5000000 -0.0000000 0.1511628), wk = 0.0037313 k( 212) = ( 0.5000000 -0.0000000 0.1395349), wk = 0.0037313 k( 213) = ( 0.5000000 -0.0000000 0.1279070), wk = 0.0037313 k( 214) = ( 0.5000000 -0.0000000 0.1162791), wk = 0.0037313 k( 215) = ( 0.5000000 -0.0000000 0.1046512), wk = 0.0037313 k( 216) = ( 0.5000000 -0.0000000 0.0930233), wk = 0.0037313 k( 217) = ( 0.5000000 -0.0000000 0.0813953), wk = 0.0037313 k( 218) = ( 0.5000000 -0.0000000 0.0697674), wk = 0.0037313 k( 219) = ( 0.5000000 -0.0000000 0.0581395), wk = 0.0037313 k( 220) = ( 0.5000000 -0.0000000 0.0465116), wk = 0.0037313 k( 221) = ( 0.5000000 -0.0000000 0.0348837), wk = 0.0037313 k( 222) = ( 0.5000000 -0.0000000 0.0232558), wk = 0.0037313 k( 223) = ( 0.5000000 -0.0000000 0.0116279), wk = 0.0037313 k( 224) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0037313 k( 225) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0037313 k( 226) = ( 0.3333333 0.3333333 0.0116279), wk = 0.0037313 k( 227) = ( 0.3333333 0.3333333 0.0232558), wk = 0.0037313 k( 228) = ( 0.3333333 0.3333333 0.0348837), wk = 0.0037313 k( 229) = ( 0.3333333 0.3333333 0.0465116), wk = 0.0037313 k( 230) = ( 0.3333333 0.3333333 0.0581395), wk = 0.0037313 k( 231) = ( 0.3333333 0.3333333 0.0697674), wk = 0.0037313 k( 232) = ( 0.3333333 0.3333333 0.0813954), wk = 0.0037313 k( 233) = ( 0.3333333 0.3333333 0.0930233), wk = 0.0037313 k( 234) = ( 0.3333333 0.3333333 0.1046512), wk = 0.0037313 k( 235) = ( 0.3333333 0.3333333 0.1162791), wk = 0.0037313 k( 236) = ( 0.3333333 0.3333333 0.1279070), wk = 0.0037313 k( 237) = ( 0.3333333 0.3333333 0.1395349), wk = 0.0037313 k( 238) = ( 0.3333333 0.3333333 0.1511628), wk = 0.0037313 k( 239) = ( 0.3333333 0.3333333 0.1627907), wk = 0.0037313 k( 240) = ( 0.3333333 0.3333333 0.1744186), wk = 0.0037313 k( 241) = ( 0.3333333 0.3333333 0.1860465), wk = 0.0037313 k( 242) = ( 0.3333333 0.3333333 0.1976744), wk = 0.0037313 k( 243) = ( 0.3333333 0.3333333 0.2093023), wk = 0.0037313 k( 244) = ( 0.3333333 0.3333333 0.2209302), wk = 0.0037313 k( 245) = ( 0.3333333 0.3333333 0.2325581), wk = 0.0037313 k( 246) = ( 0.3333333 0.3333333 0.2441860), wk = 0.0037313 k( 247) = ( 0.3333333 0.3333333 0.2558140), wk = 0.0037313 k( 248) = ( 0.3333333 0.3333333 0.2674419), wk = 0.0037313 k( 249) = ( 0.3333333 0.3333333 0.2790698), wk = 0.0037313 k( 250) = ( 0.3333333 0.3333333 0.2906977), wk = 0.0037313 k( 251) = ( 0.3333333 0.3333333 0.3023256), wk = 0.0037313 k( 252) = ( 0.3333333 0.3333333 0.3139535), wk = 0.0037313 k( 253) = ( 0.3333333 0.3333333 0.3255814), wk = 0.0037313 k( 254) = ( 0.3333333 0.3333333 0.3372093), wk = 0.0037313 k( 255) = ( 0.3333333 0.3333333 0.3488372), wk = 0.0037313 k( 256) = ( 0.3333333 0.3333333 0.3604651), wk = 0.0037313 k( 257) = ( 0.3333333 0.3333333 0.3720930), wk = 0.0037313 k( 258) = ( 0.3333333 0.3333333 0.3837209), wk = 0.0037313 k( 259) = ( 0.3333333 0.3333333 0.3953488), wk = 0.0037313 k( 260) = ( 0.3333333 0.3333333 0.4069767), wk = 0.0037313 k( 261) = ( 0.3333333 0.3333333 0.4186047), wk = 0.0037313 k( 262) = ( 0.3333333 0.3333333 0.4302326), wk = 0.0037313 k( 263) = ( 0.3333333 0.3333333 0.4418605), wk = 0.0037313 k( 264) = ( 0.3333333 0.3333333 0.4534884), wk = 0.0037313 k( 265) = ( 0.3333333 0.3333333 0.4651163), wk = 0.0037313 k( 266) = ( 0.3333333 0.3333333 0.4767442), wk = 0.0037313 k( 267) = ( 0.3333333 0.3333333 0.4883721), wk = 0.0037313 k( 268) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0037313 Dense grid: 199703 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 62779 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 340, 52) NL pseudopotentials 0.51 Mb ( 170, 198) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4160) G-vector shells 0.01 Mb ( 1901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 340, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.31 Mb ( 198, 2, 52) The potential is recalculated from file : ./Zr6Sb2Pt.save/charge-density.dat Starting wfc are 142 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 52.0 secs Computing kpt #: 2 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 60.7 secs Computing kpt #: 3 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 69.2 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 77.7 secs Computing kpt #: 5 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.3 secs Computing kpt #: 6 total cpu time spent up to now is 94.0 secs Computing kpt #: 7 total cpu time spent up to now is 101.9 secs Computing kpt #: 8 total cpu time spent up to now is 109.3 secs Computing kpt #: 9 total cpu time spent up to now is 116.6 secs Computing kpt #: 10 total cpu time spent up to now is 123.8 secs Computing kpt #: 11 total cpu time spent up to now is 130.8 secs Computing kpt #: 12 total cpu time spent up to now is 138.0 secs Computing kpt #: 13 total cpu time spent up to now is 145.1 secs Computing kpt #: 14 total cpu time spent up to now is 152.3 secs Computing kpt #: 15 total cpu time spent up to now is 159.8 secs Computing kpt #: 16 total cpu time spent up to now is 167.5 secs Computing kpt #: 17 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 175.8 secs Computing kpt #: 18 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.2 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 192.5 secs Computing kpt #: 20 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.6 secs Computing kpt #: 21 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.7 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 216.7 secs Computing kpt #: 23 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 224.7 secs Computing kpt #: 24 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 235.6 secs Computing kpt #: 25 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 243.3 secs Computing kpt #: 26 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 251.1 secs Computing kpt #: 27 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 259.0 secs Computing kpt #: 28 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 267.1 secs Computing kpt #: 29 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 275.1 secs Computing kpt #: 30 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 283.2 secs Computing kpt #: 31 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 291.4 secs Computing kpt #: 32 total cpu time spent up to now is 298.6 secs Computing kpt #: 33 total cpu time spent up to now is 305.4 secs Computing kpt #: 34 total cpu time spent up to now is 312.6 secs Computing kpt #: 35 total cpu time spent up to now is 319.4 secs Computing kpt #: 36 total cpu time spent up to now is 326.2 secs Computing kpt #: 37 total cpu time spent up to now is 333.4 secs Computing kpt #: 38 total cpu time spent up to now is 340.1 secs Computing kpt #: 39 total cpu time spent up to now is 346.7 secs Computing kpt #: 40 total cpu time spent up to now is 353.0 secs Computing kpt #: 41 total cpu time spent up to now is 359.7 secs Computing kpt #: 42 total cpu time spent up to now is 366.1 secs Computing kpt #: 43 total cpu time spent up to now is 373.0 secs Computing kpt #: 44 total cpu time spent up to now is 380.3 secs Computing kpt #: 45 total cpu time spent up to now is 387.2 secs Computing kpt #: 46 total cpu time spent up to now is 395.0 secs Computing kpt #: 47 total cpu time spent up to now is 402.8 secs Computing kpt #: 48 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 410.9 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 419.0 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 427.2 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 435.4 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 443.4 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 451.2 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 459.1 secs Computing kpt #: 55 total cpu time spent up to now is 466.8 secs Computing kpt #: 56 total cpu time spent up to now is 473.7 secs Computing kpt #: 57 total cpu time spent up to now is 480.4 secs Computing kpt #: 58 total cpu time spent up to now is 487.2 secs Computing kpt #: 59 total cpu time spent up to now is 494.2 secs Computing kpt #: 60 total cpu time spent up to now is 501.4 secs Computing kpt #: 61 total cpu time spent up to now is 508.8 secs Computing kpt #: 62 total cpu time spent up to now is 516.2 secs Computing kpt #: 63 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 524.1 secs Computing kpt #: 64 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 535.0 secs Computing kpt #: 65 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 543.2 secs Computing kpt #: 66 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 551.6 secs Computing kpt #: 67 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 559.8 secs Computing kpt #: 68 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 568.2 secs Computing kpt #: 69 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 576.4 secs Computing kpt #: 70 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 585.0 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 593.1 secs Computing kpt #: 72 total cpu time spent up to now is 599.9 secs Computing kpt #: 73 total cpu time spent up to now is 606.6 secs Computing kpt #: 74 total cpu time spent up to now is 613.2 secs Computing kpt #: 75 total cpu time spent up to now is 620.1 secs Computing kpt #: 76 total cpu time spent up to now is 627.0 secs Computing kpt #: 77 total cpu time spent up to now is 634.4 secs Computing kpt #: 78 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 642.1 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 650.3 secs Computing kpt #: 80 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 658.6 secs Computing kpt #: 81 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 666.8 secs Computing kpt #: 82 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 674.9 secs Computing kpt #: 83 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 683.0 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 690.8 secs Computing kpt #: 85 total cpu time spent up to now is 698.2 secs Computing kpt #: 86 total cpu time spent up to now is 705.4 secs Computing kpt #: 87 total cpu time spent up to now is 712.6 secs Computing kpt #: 88 total cpu time spent up to now is 719.6 secs Computing kpt #: 89 total cpu time spent up to now is 726.6 secs Computing kpt #: 90 total cpu time spent up to now is 733.7 secs Computing kpt #: 91 total cpu time spent up to now is 741.1 secs Computing kpt #: 92 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 748.5 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 756.0 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 763.5 secs Computing kpt #: 95 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 770.9 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 778.3 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 785.7 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 793.0 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 800.5 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 808.0 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 815.6 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 823.3 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 832.0 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 839.9 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 847.5 secs Computing kpt #: 106 total cpu time spent up to now is 854.8 secs Computing kpt #: 107 total cpu time spent up to now is 861.6 secs Computing kpt #: 108 total cpu time spent up to now is 868.1 secs Computing kpt #: 109 total cpu time spent up to now is 875.0 secs Computing kpt #: 110 total cpu time spent up to now is 882.0 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 890.0 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 897.9 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 905.7 secs Computing kpt #: 114 total cpu time spent up to now is 913.7 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 921.8 secs Computing kpt #: 116 total cpu time spent up to now is 928.9 secs Computing kpt #: 117 total cpu time spent up to now is 936.2 secs Computing kpt #: 118 total cpu time spent up to now is 943.3 secs Computing kpt #: 119 total cpu time spent up to now is 950.7 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 959.0 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 967.1 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 975.2 secs Computing kpt #: 123 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 983.5 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 991.3 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 999.1 secs Computing kpt #: 126 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1006.7 secs Computing kpt #: 127 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1014.4 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1022.4 secs Computing kpt #: 129 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1030.0 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1037.5 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1044.9 secs Computing kpt #: 132 total cpu time spent up to now is 1052.7 secs Computing kpt #: 133 total cpu time spent up to now is 1059.7 secs Computing kpt #: 134 total cpu time spent up to now is 1066.6 secs Computing kpt #: 135 total cpu time spent up to now is 1072.9 secs Computing kpt #: 136 total cpu time spent up to now is 1079.9 secs Computing kpt #: 137 total cpu time spent up to now is 1086.3 secs Computing kpt #: 138 total cpu time spent up to now is 1092.6 secs Computing kpt #: 139 total cpu time spent up to now is 1098.8 secs Computing kpt #: 140 total cpu time spent up to now is 1104.8 secs Computing kpt #: 141 total cpu time spent up to now is 1110.9 secs Computing kpt #: 142 total cpu time spent up to now is 1117.1 secs Computing kpt #: 143 total cpu time spent up to now is 1123.1 secs Computing kpt #: 144 total cpu time spent up to now is 1129.7 secs Computing kpt #: 145 total cpu time spent up to now is 1135.5 secs Computing kpt #: 146 total cpu time spent up to now is 1141.1 secs Computing kpt #: 147 total cpu time spent up to now is 1146.8 secs Computing kpt #: 148 total cpu time spent up to now is 1152.1 secs Computing kpt #: 149 total cpu time spent up to now is 1157.3 secs Computing kpt #: 150 total cpu time spent up to now is 1162.5 secs Computing kpt #: 151 total cpu time spent up to now is 1167.6 secs Computing kpt #: 152 total cpu time spent up to now is 1172.7 secs Computing kpt #: 153 total cpu time spent up to now is 1178.1 secs Computing kpt #: 154 total cpu time spent up to now is 1183.2 secs Computing kpt #: 155 total cpu time spent up to now is 1188.3 secs Computing kpt #: 156 total cpu time spent up to now is 1193.4 secs Computing kpt #: 157 total cpu time spent up to now is 1198.8 secs Computing kpt #: 158 total cpu time spent up to now is 1204.3 secs Computing kpt #: 159 total cpu time spent up to now is 1210.0 secs Computing kpt #: 160 total cpu time spent up to now is 1215.5 secs Computing kpt #: 161 total cpu time spent up to now is 1221.7 secs Computing kpt #: 162 total cpu time spent up to now is 1228.1 secs Computing kpt #: 163 total cpu time spent up to now is 1235.0 secs Computing kpt #: 164 total cpu time spent up to now is 1242.3 secs Computing kpt #: 165 total cpu time spent up to now is 1249.7 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1257.4 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1264.9 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1272.9 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1280.7 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1288.6 secs Computing kpt #: 171 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 1296.5 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1304.6 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1312.5 secs Computing kpt #: 174 total cpu time spent up to now is 1319.4 secs Computing kpt #: 175 total cpu time spent up to now is 1326.2 secs Computing kpt #: 176 total cpu time spent up to now is 1333.2 secs Computing kpt #: 177 total cpu time spent up to now is 1340.3 secs Computing kpt #: 178 total cpu time spent up to now is 1348.3 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1356.4 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1364.2 secs Computing kpt #: 181 total cpu time spent up to now is 1370.6 secs Computing kpt #: 182 total cpu time spent up to now is 1377.5 secs Computing kpt #: 183 total cpu time spent up to now is 1383.7 secs Computing kpt #: 184 total cpu time spent up to now is 1390.1 secs Computing kpt #: 185 total cpu time spent up to now is 1396.5 secs Computing kpt #: 186 total cpu time spent up to now is 1403.0 secs Computing kpt #: 187 total cpu time spent up to now is 1409.3 secs Computing kpt #: 188 total cpu time spent up to now is 1415.9 secs Computing kpt #: 189 total cpu time spent up to now is 1422.5 secs Computing kpt #: 190 total cpu time spent up to now is 1430.2 secs Computing kpt #: 191 total cpu time spent up to now is 1438.2 secs Computing kpt #: 192 total cpu time spent up to now is 1445.4 secs Computing kpt #: 193 total cpu time spent up to now is 1452.4 secs Computing kpt #: 194 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1459.9 secs Computing kpt #: 195 total cpu time spent up to now is 1466.8 secs Computing kpt #: 196 total cpu time spent up to now is 1474.0 secs Computing kpt #: 197 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1481.6 secs Computing kpt #: 198 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1489.0 secs Computing kpt #: 199 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1496.4 secs Computing kpt #: 200 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1503.9 secs Computing kpt #: 201 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1511.3 secs Computing kpt #: 202 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1518.8 secs Computing kpt #: 203 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1526.2 secs Computing kpt #: 204 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1533.8 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1541.3 secs Computing kpt #: 206 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1549.2 secs Computing kpt #: 207 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1557.1 secs Computing kpt #: 208 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1564.9 secs Computing kpt #: 209 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1572.6 secs Computing kpt #: 210 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1580.2 secs Computing kpt #: 211 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1588.1 secs Computing kpt #: 212 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1595.7 secs Computing kpt #: 213 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1603.5 secs Computing kpt #: 214 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1611.2 secs Computing kpt #: 215 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1619.0 secs Computing kpt #: 216 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1626.7 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1635.4 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1643.5 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1651.4 secs Computing kpt #: 220 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1659.7 secs Computing kpt #: 221 total cpu time spent up to now is 1667.6 secs Computing kpt #: 222 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1675.9 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1684.2 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1692.0 secs Computing kpt #: 225 total cpu time spent up to now is 1698.1 secs Computing kpt #: 226 total cpu time spent up to now is 1704.7 secs Computing kpt #: 227 total cpu time spent up to now is 1711.5 secs Computing kpt #: 228 total cpu time spent up to now is 1718.7 secs Computing kpt #: 229 total cpu time spent up to now is 1725.9 secs Computing kpt #: 230 total cpu time spent up to now is 1736.6 secs Computing kpt #: 231 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 1744.9 secs Computing kpt #: 232 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1753.3 secs Computing kpt #: 233 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1761.4 secs Computing kpt #: 234 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1769.6 secs Computing kpt #: 235 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 1777.8 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1785.8 secs Computing kpt #: 237 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1793.7 secs Computing kpt #: 238 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1801.6 secs Computing kpt #: 239 total cpu time spent up to now is 1809.0 secs Computing kpt #: 240 total cpu time spent up to now is 1816.2 secs Computing kpt #: 241 total cpu time spent up to now is 1822.8 secs Computing kpt #: 242 total cpu time spent up to now is 1829.0 secs Computing kpt #: 243 total cpu time spent up to now is 1835.2 secs Computing kpt #: 244 total cpu time spent up to now is 1841.2 secs Computing kpt #: 245 total cpu time spent up to now is 1847.1 secs Computing kpt #: 246 total cpu time spent up to now is 1852.9 secs Computing kpt #: 247 total cpu time spent up to now is 1858.7 secs Computing kpt #: 248 total cpu time spent up to now is 1864.3 secs Computing kpt #: 249 total cpu time spent up to now is 1869.8 secs Computing kpt #: 250 total cpu time spent up to now is 1875.5 secs Computing kpt #: 251 total cpu time spent up to now is 1881.1 secs Computing kpt #: 252 total cpu time spent up to now is 1886.6 secs Computing kpt #: 253 total cpu time spent up to now is 1892.1 secs Computing kpt #: 254 total cpu time spent up to now is 1897.6 secs Computing kpt #: 255 total cpu time spent up to now is 1903.0 secs Computing kpt #: 256 total cpu time spent up to now is 1908.5 secs Computing kpt #: 257 total cpu time spent up to now is 1913.7 secs Computing kpt #: 258 total cpu time spent up to now is 1919.2 secs Computing kpt #: 259 total cpu time spent up to now is 1924.4 secs Computing kpt #: 260 total cpu time spent up to now is 1929.8 secs Computing kpt #: 261 total cpu time spent up to now is 1935.3 secs Computing kpt #: 262 total cpu time spent up to now is 1940.8 secs Computing kpt #: 263 total cpu time spent up to now is 1946.4 secs Computing kpt #: 264 total cpu time spent up to now is 1951.5 secs Computing kpt #: 265 total cpu time spent up to now is 1956.6 secs Computing kpt #: 266 total cpu time spent up to now is 1961.7 secs Computing kpt #: 267 total cpu time spent up to now is 1967.0 secs Computing kpt #: 268 total cpu time spent up to now is 1972.2 secs ethr = 2.27E-11, avg # of iterations =100.2 total cpu time spent up to now is 1972.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -1.1727 -1.1727 -0.2900 -0.2900 3.9255 3.9255 4.6470 4.6470 4.7033 4.7033 4.7402 4.7402 5.2183 5.2183 5.6406 5.6406 5.7900 5.7900 6.0229 6.0229 6.3740 6.3740 6.4260 6.4260 7.3815 7.3815 7.5553 7.5553 7.8721 7.8721 8.0802 8.0802 8.8450 8.8450 9.3366 9.3366 9.4840 9.4840 10.1246 10.1246 10.1387 10.1387 10.3639 10.3639 10.4910 10.4910 10.5874 10.5874 10.9628 10.9628 10.9863 10.9863 k = 0.0208 0.0120-0.0000 ( 7851 PWs) bands (ev): -1.1718 -1.1718 -0.2909 -0.2909 3.9247 3.9247 4.6444 4.6445 4.7033 4.7039 4.7413 4.7418 5.2175 5.2175 5.6405 5.6406 5.7917 5.7917 6.0230 6.0230 6.3734 6.3734 6.4251 6.4252 7.3841 7.3841 7.5571 7.5572 7.8734 7.8734 8.0824 8.0824 8.8456 8.8456 9.3318 9.3319 9.4793 9.4794 10.1244 10.1245 10.1384 10.1386 10.3652 10.3652 10.4905 10.4906 10.5893 10.5895 10.9554 10.9559 10.9806 10.9810 k = 0.0417 0.0241-0.0000 ( 7851 PWs) bands (ev): -1.1693 -1.1693 -0.2936 -0.2936 3.9221 3.9221 4.6367 4.6375 4.7029 4.7068 4.7434 4.7469 5.2150 5.2153 5.6404 5.6406 5.7967 5.7969 6.0232 6.0233 6.3716 6.3717 6.4225 6.4229 7.3914 7.3919 7.5628 7.5632 7.8772 7.8772 8.0890 8.0890 8.8476 8.8476 9.3173 9.3184 9.4651 9.4662 10.1232 10.1246 10.1371 10.1387 10.3684 10.3686 10.4890 10.4900 10.5942 10.5958 10.9311 10.9339 10.9726 10.9747 k = 0.0625 0.0361-0.0000 ( 7847 PWs) bands (ev): -1.1650 -1.1650 -0.2981 -0.2981 3.9178 3.9178 4.6249 4.6263 4.7026 4.7121 4.7458 4.7549 5.2111 5.2118 5.6402 5.6409 5.8045 5.8051 6.0236 6.0237 6.3686 6.3686 6.4181 6.4196 7.4027 7.4044 7.5724 7.5738 7.8836 7.8836 8.0997 8.0999 8.8507 8.8507 9.2936 9.2971 9.4420 9.4456 10.1205 10.1252 10.1342 10.1393 10.3725 10.3727 10.4874 10.4909 10.6008 10.6057 10.8969 10.9030 10.9655 10.9694 k = 0.0833 0.0481-0.0000 ( 7839 PWs) bands (ev): -1.1591 -1.1591 -0.3043 -0.3043 3.9117 3.9117 4.6100 4.6115 4.7034 4.7189 4.7488 4.7648 5.2062 5.2076 5.6398 5.6412 5.8145 5.8161 6.0240 6.0243 6.3638 6.3644 6.4117 6.4157 7.4168 7.4209 7.5863 7.5897 7.8924 7.8925 8.1143 8.1147 8.8548 8.8548 9.2619 9.2692 9.4114 9.4188 10.1155 10.1248 10.1302 10.1406 10.3757 10.3760 10.4867 10.4950 10.6077 10.6185 10.8606 10.8706 10.9574 10.9634 k = 0.1042 0.0601-0.0000 ( 7841 PWs) bands (ev): -1.1516 -1.1516 -0.3123 -0.3123 3.9035 3.9036 4.5926 4.5937 4.7057 4.7256 4.7537 4.7760 5.2006 5.2031 5.6395 5.6417 5.8260 5.8292 6.0244 6.0251 6.3568 6.3594 6.4033 6.4121 7.4329 7.4404 7.6051 7.6113 7.9038 7.9039 8.1325 8.1331 8.8596 8.8597 9.2238 9.2359 9.3747 9.3869 10.1076 10.1171 10.1311 10.1426 10.3758 10.3774 10.4876 10.5037 10.6142 10.6333 10.8265 10.8410 10.9480 10.9561 k = 0.1250 0.0722-0.0000 ( 7839 PWs) bands (ev): -1.1425 -1.1425 -0.3219 -0.3219 3.8933 3.8934 4.5735 4.5738 4.7095 4.7301 4.7628 4.7882 5.1951 5.1987 5.6391 5.6423 5.8383 5.8441 6.0247 6.0258 6.3470 6.3537 6.3925 6.4095 7.4500 7.4619 7.6287 7.6386 7.9175 7.9178 8.1538 8.1548 8.8649 8.8650 9.1812 9.1986 9.3338 9.3510 10.0957 10.1033 10.1347 10.1454 10.3725 10.3760 10.4906 10.5167 10.6201 10.6496 10.7974 10.8170 10.9372 10.9477 k = 0.1458 0.0842-0.0000 ( 7839 PWs) bands (ev): -1.1318 -1.1318 -0.3330 -0.3330 3.8810 3.8811 4.5525 4.5530 4.7145 4.7321 4.7765 4.8015 5.1902 5.1947 5.6387 5.6429 5.8508 5.8603 6.0250 6.0266 6.3339 6.3479 6.3790 6.4083 7.4679 7.4849 7.6571 7.6712 7.9337 7.9340 8.1779 8.1794 8.8701 8.8702 9.1361 9.1585 9.2901 9.3120 10.0794 10.0846 10.1398 10.1492 10.3661 10.3717 10.4953 10.5327 10.6259 10.6668 10.7751 10.8003 10.9251 10.9382 k = 0.1667 0.0962-0.0000 ( 7839 PWs) bands (ev): -1.1197 -1.1197 -0.3457 -0.3457 3.8666 3.8668 4.5304 4.5316 4.7203 4.7328 4.7937 4.8159 5.1866 5.1916 5.6384 5.6434 5.8632 5.8771 6.0251 6.0273 6.3177 6.3421 6.3627 6.4084 7.4866 7.5089 7.6896 7.7079 7.9523 7.9526 8.2044 8.2065 8.8746 8.8748 9.0906 9.1170 9.2452 9.2707 10.0582 10.0610 10.1461 10.1539 10.3576 10.3650 10.5011 10.5493 10.6328 10.6844 10.7604 10.7917 10.9120 10.9278 k = 0.1875 0.1083-0.0000 ( 7843 PWs) bands (ev): -1.1062 -1.1062 -0.3598 -0.3598 3.8502 3.8505 4.5081 4.5098 4.7265 4.7332 4.8135 4.8314 5.1848 5.1899 5.6383 5.6439 5.8749 5.8941 6.0251 6.0278 6.2982 6.3370 6.3433 6.4098 7.5064 7.5339 7.7251 7.7475 7.9731 7.9734 8.2328 8.2356 8.8771 8.8780 9.0468 9.0755 9.2001 9.2280 10.0325 10.0333 10.1535 10.1595 10.3480 10.3568 10.5074 10.5639 10.6426 10.7024 10.7533 10.7909 10.8983 10.9170 k = 0.2083 0.1203-0.0000 ( 7843 PWs) bands (ev): -1.0914 -1.0914 -0.3751 -0.3751 3.8322 3.8325 4.4861 4.4879 4.7326 4.7335 4.8353 4.8479 5.1856 5.1899 5.6382 5.6442 5.8860 5.9108 6.0250 6.0282 6.2757 6.3206 6.3328 6.4120 7.5273 7.5597 7.7626 7.7885 7.9960 7.9962 8.2629 8.2664 8.8761 8.8787 9.0070 9.0358 9.1560 9.1848 10.0024 10.0031 10.1618 10.1660 10.3380 10.3478 10.5135 10.5742 10.6562 10.7209 10.7533 10.7965 10.8845 10.9060 k = 0.2292 0.1323-0.0000 ( 7847 PWs) bands (ev): -1.0754 -1.0754 -0.3917 -0.3917 3.8127 3.8131 4.4646 4.4663 4.7341 4.7384 4.8582 4.8651 5.1896 5.1923 5.6383 5.6444 5.8963 5.9268 6.0246 6.0283 6.2502 6.2947 6.3297 6.4149 7.5494 7.5863 7.8006 7.8298 8.0210 8.0210 8.2941 8.2982 8.8693 8.8753 8.9743 8.9997 9.1137 9.1418 9.9696 9.9712 10.1708 10.1732 10.3284 10.3386 10.5192 10.5795 10.6734 10.7404 10.7600 10.8062 10.8714 10.8954 k = 0.2500 0.1443-0.0000 ( 7829 PWs) bands (ev): -1.0583 -1.0583 -0.4093 -0.4092 3.7922 3.7927 4.4439 4.4454 4.7351 4.7437 4.8814 4.8826 5.1975 5.1978 5.6386 5.6444 5.9057 5.9415 6.0242 6.0283 6.2217 6.2655 6.3282 6.4181 7.5728 7.6138 7.8378 7.8697 8.0475 8.0477 8.3259 8.3307 8.8549 8.8658 8.9506 8.9695 9.0741 9.0999 9.9363 9.9384 10.1802 10.1809 10.3197 10.3300 10.5241 10.5802 10.6926 10.7609 10.7722 10.8176 10.8603 10.8859 k = 0.2708 0.1564-0.0000 ( 7825 PWs) bands (ev): -1.0403 -1.0403 -0.4278 -0.4277 3.7711 3.7716 4.4243 4.4255 4.7363 4.7482 4.8995 4.9039 5.2073 5.2100 5.6390 5.6444 5.9144 5.9547 6.0236 6.0280 6.1904 6.2331 6.3283 6.4214 7.5973 7.6419 7.8729 7.9072 8.0755 8.0760 8.3580 8.3632 8.8349 8.8496 8.9340 8.9460 9.0378 9.0602 9.9038 9.9059 10.1889 10.1896 10.3123 10.3224 10.5278 10.5768 10.7120 10.7803 10.7887 10.8287 10.8535 10.8783 k = 0.2917 0.1684-0.0000 ( 7831 PWs) bands (ev): -1.0215 -1.0215 -0.4470 -0.4470 3.7498 3.7505 4.4058 4.4067 4.7379 4.7521 4.9154 4.9247 5.2216 5.2274 5.6397 5.6443 5.9223 5.9658 6.0229 6.0275 6.1563 6.1979 6.3301 6.4244 7.6229 7.6705 7.9046 7.9411 8.1047 8.1053 8.3896 8.3951 8.8140 8.8287 8.9197 8.9273 9.0057 9.0237 9.8733 9.8752 10.1968 10.1987 10.3068 10.3165 10.5300 10.5699 10.7301 10.7929 10.8074 10.8420 10.8526 10.8744 k = 0.3125 0.1804-0.0000 ( 7831 PWs) bands (ev): -1.0021 -1.0021 -0.4668 -0.4668 3.7290 3.7296 4.3888 4.3892 4.7398 4.7552 4.9296 4.9428 5.2412 5.2500 5.6407 5.6442 5.9294 5.9746 6.0222 6.0268 6.1199 6.1601 6.3337 6.4270 7.6492 7.6995 7.9317 7.9703 8.1348 8.1354 8.4200 8.4258 8.7959 8.8067 8.9037 8.9103 8.9779 8.9912 9.8457 9.8471 10.2044 10.2071 10.3036 10.3126 10.5305 10.5598 10.7451 10.7954 10.8248 10.8496 10.8663 10.8775 k = 0.3333 0.1925-0.0000 ( 7829 PWs) bands (ev): -0.9823 -0.9823 -0.4869 -0.4869 3.7090 3.7096 4.3731 4.3733 4.7418 4.7576 4.9419 4.9576 5.2666 5.2776 5.6421 5.6441 5.9355 5.9806 6.0214 6.0261 6.0816 6.1205 6.3390 6.4290 7.6763 7.7288 7.9532 7.9938 8.1654 8.1656 8.4487 8.4547 8.7827 8.7865 8.8846 8.8931 8.9541 8.9633 9.8215 9.8224 10.2112 10.2144 10.3031 10.3111 10.5288 10.5470 10.7556 10.7937 10.8366 10.8438 10.8917 10.8941 k = 0.3542 0.2045-0.0000 ( 7824 PWs) bands (ev): -0.9625 -0.9624 -0.5070 -0.5070 3.6902 3.6908 4.3590 4.3591 4.7439 4.7593 4.9523 4.9689 5.2971 5.3096 5.6440 5.6443 5.9398 5.9828 6.0207 6.0251 6.0424 6.0804 6.3458 6.4301 7.7039 7.7581 7.9682 8.0109 8.1956 8.1960 8.4749 8.4811 8.7695 8.7749 8.8631 8.8761 8.9332 8.9388 9.8012 9.8016 10.2171 10.2203 10.3057 10.3124 10.5245 10.5317 10.7607 10.7922 10.8307 10.8434 10.9148 10.9242 k = 0.3750 0.2165-0.0000 ( 7818 PWs) bands (ev): -0.9429 -0.9429 -0.5268 -0.5268 3.6731 3.6737 4.3464 4.3467 4.7462 4.7605 4.9608 4.9771 5.3321 5.3450 5.6447 5.6466 5.9394 5.9778 6.0055 6.0196 6.0244 6.0440 6.3537 6.4302 7.7319 7.7875 7.9762 8.0209 8.2249 8.2261 8.4982 8.5046 8.7560 8.7720 8.8417 8.8603 8.9141 8.9163 9.7847 9.7847 10.2219 10.2249 10.3116 10.3162 10.5144 10.5173 10.7608 10.7912 10.8145 10.8489 10.9405 10.9520 k = 0.3958 0.2285-0.0000 ( 7810 PWs) bands (ev): -0.9241 -0.9241 -0.5458 -0.5457 3.6581 3.6586 4.3357 4.3361 4.7484 4.7611 4.9678 4.9827 5.3700 5.3824 5.6459 5.6504 5.9240 5.9567 5.9824 6.0161 6.0233 6.0235 6.3624 6.4292 7.7603 7.8167 7.9771 8.0239 8.2530 8.2547 8.5186 8.5252 8.7456 8.7714 8.8238 8.8465 8.8947 8.8966 9.7717 9.7720 10.2256 10.2283 10.3207 10.3226 10.4954 10.5067 10.7572 10.7820 10.8078 10.8541 10.9623 10.9709 k = 0.4167 0.2406-0.0000 ( 7806 PWs) bands (ev): -0.9067 -0.9066 -0.5634 -0.5633 3.6453 3.6458 4.3268 4.3272 4.7506 4.7613 4.9735 4.9862 5.4091 5.4202 5.6483 5.6559 5.8892 5.9193 5.9776 6.0089 6.0205 6.0226 6.3716 6.4270 7.7888 7.8456 7.9713 8.0201 8.2789 8.2810 8.5358 8.5424 8.7378 8.7680 8.8144 8.8347 8.8739 8.8810 9.7620 9.7625 10.2284 10.2308 10.3313 10.3329 10.4753 10.4928 10.7511 10.7650 10.8139 10.8593 10.9755 10.9797 k = 0.4375 0.2526-0.0000 ( 7808 PWs) bands (ev): -0.8914 -0.8914 -0.5787 -0.5786 3.6352 3.6355 4.3199 4.3203 4.7527 4.7610 4.9781 4.9881 5.4468 5.4557 5.6530 5.6641 5.8479 5.8763 5.9798 6.0044 6.0200 6.0218 6.3809 6.4236 7.8172 7.8740 7.9596 8.0102 8.3015 8.3036 8.5501 8.5561 8.7323 8.7587 8.8156 8.8250 8.8545 8.8681 9.7553 9.7557 10.2305 10.2324 10.3422 10.3477 10.4548 10.4757 10.7440 10.7495 10.8247 10.8639 10.9814 10.9837 k = 0.4583 0.2646-0.0000 ( 7814 PWs) bands (ev): -0.8793 -0.8793 -0.5908 -0.5908 3.6278 3.6280 4.3150 4.3152 4.7547 4.7603 4.9818 4.9886 5.4796 5.4855 5.6616 5.6760 5.8076 5.8333 5.9837 6.0006 6.0199 6.0212 6.3900 6.4189 7.8451 7.9014 7.9432 7.9952 8.3195 8.3211 8.5611 8.5660 8.7290 8.7475 8.8180 8.8227 8.8376 8.8576 9.7510 9.7513 10.2320 10.2334 10.3551 10.3643 10.4350 10.4562 10.7373 10.7384 10.8374 10.8667 10.9838 10.9854 k = 0.4792 0.2766-0.0000 ( 7822 PWs) bands (ev): -0.8715 -0.8715 -0.5987 -0.5987 3.6234 3.6235 4.3120 4.3122 4.7564 4.7593 4.9847 4.9882 5.5026 5.5053 5.6754 5.6892 5.7757 5.7948 5.9881 5.9966 6.0199 6.0206 6.3985 6.4132 7.8722 7.9192 7.9313 7.9760 8.3313 8.3322 8.5687 8.5714 8.7286 8.7379 8.8148 8.8246 8.8315 8.8487 9.7486 9.7488 10.2330 10.2338 10.3695 10.3800 10.4188 10.4360 10.7321 10.7324 10.8501 10.8659 10.9849 10.9858 k = 0.5000 0.2887-0.0000 ( 7832 PWs) bands (ev): -0.8687 -0.8687 -0.6015 -0.6015 3.6219 3.6219 4.3111 4.3111 4.7580 4.7580 4.9868 4.9868 5.5116 5.5116 5.6902 5.6902 5.7696 5.7696 5.9925 5.9925 6.0202 6.0202 6.4063 6.4063 7.8978 7.8978 7.9538 7.9538 8.3357 8.3357 8.5723 8.5723 8.7315 8.7315 8.8169 8.8169 8.8402 8.8402 9.7479 9.7479 10.2336 10.2336 10.3822 10.3822 10.4189 10.4189 10.7303 10.7303 10.8602 10.8602 10.9855 10.9855 k = 0.5000 0.2887-0.0000 ( 7832 PWs) bands (ev): -0.8687 -0.8687 -0.6015 -0.6015 3.6219 3.6219 4.3111 4.3111 4.7580 4.7580 4.9868 4.9868 5.5116 5.5116 5.6902 5.6902 5.7696 5.7696 5.9925 5.9925 6.0202 6.0202 6.4063 6.4063 7.8978 7.8978 7.9538 7.9538 8.3357 8.3357 8.5723 8.5723 8.7315 8.7315 8.8169 8.8169 8.8402 8.8402 9.7479 9.7479 10.2336 10.2336 10.3822 10.3822 10.4189 10.4189 10.7303 10.7303 10.8602 10.8602 10.9855 10.9855 k = 0.4881 0.3093-0.0000 ( 7818 PWs) bands (ev): -0.8680 -0.8680 -0.6022 -0.6022 3.6194 3.6194 4.3139 4.3139 4.7596 4.7596 4.9874 4.9874 5.5102 5.5102 5.6853 5.6853 5.7695 5.7695 5.9930 5.9930 6.0201 6.0201 6.4106 6.4106 7.8973 7.8973 7.9530 7.9530 8.3370 8.3370 8.5704 8.5704 8.7321 8.7321 8.8163 8.8163 8.8417 8.8417 9.7499 9.7499 10.2342 10.2342 10.3824 10.3824 10.4193 10.4193 10.7273 10.7273 10.8491 10.8491 10.9857 10.9857 k = 0.4762 0.3299-0.0000 ( 7822 PWs) bands (ev): -0.8658 -0.8658 -0.6043 -0.6043 3.6121 3.6121 4.3219 4.3219 4.7644 4.7644 4.9891 4.9891 5.5063 5.5063 5.6713 5.6713 5.7690 5.7690 5.9946 5.9946 6.0200 6.0200 6.4233 6.4233 7.8956 7.8956 7.9506 7.9506 8.3409 8.3409 8.5651 8.5651 8.7339 8.7339 8.8144 8.8144 8.8462 8.8462 9.7559 9.7559 10.2360 10.2360 10.3830 10.3830 10.4206 10.4206 10.7180 10.7180 10.8215 10.8215 10.9823 10.9823 k = 0.4643 0.3505-0.0000 ( 7826 PWs) bands (ev): -0.8621 -0.8621 -0.6077 -0.6077 3.6008 3.6008 4.3343 4.3343 4.7725 4.7725 4.9920 4.9920 5.4997 5.4997 5.6493 5.6493 5.7684 5.7684 5.9967 5.9967 6.0198 6.0198 6.4431 6.4431 7.8926 7.8926 7.9472 7.9472 8.3473 8.3473 8.5569 8.5569 8.7364 8.7364 8.8114 8.8114 8.8530 8.8530 9.7658 9.7658 10.2391 10.2391 10.3841 10.3841 10.4227 10.4227 10.7018 10.7018 10.7872 10.7872 10.9607 10.9607 k = 0.4524 0.3712-0.0000 ( 7832 PWs) bands (ev): -0.8569 -0.8569 -0.6126 -0.6126 3.5863 3.5863 4.3495 4.3495 4.7842 4.7842 4.9964 4.9964 5.4907 5.4907 5.6210 5.6210 5.7677 5.7677 5.9990 5.9990 6.0195 6.0195 6.4684 6.4684 7.8880 7.8880 7.9431 7.9431 8.3563 8.3563 8.5468 8.5468 8.7388 8.7388 8.8080 8.8080 8.8615 8.8615 9.7794 9.7794 10.2434 10.2434 10.3857 10.3857 10.4256 10.4256 10.6771 10.6771 10.7539 10.7539 10.9116 10.9116 k = 0.4405 0.3918-0.0000 ( 7824 PWs) bands (ev): -0.8504 -0.8504 -0.6189 -0.6189 3.5699 3.5699 4.3661 4.3661 4.7994 4.7994 5.0026 5.0026 5.4792 5.4792 5.5882 5.5882 5.7670 5.7670 6.0013 6.0013 6.0191 6.0191 6.4975 6.4975 7.8816 7.8816 7.9389 7.9389 8.3677 8.3677 8.5357 8.5357 8.7396 8.7396 8.8052 8.8052 8.8706 8.8706 9.7965 9.7965 10.2491 10.2491 10.3880 10.3880 10.4292 10.4292 10.6437 10.6437 10.7253 10.7253 10.8548 10.8548 k = 0.4286 0.4124-0.0000 ( 7824 PWs) bands (ev): -0.8424 -0.8424 -0.6265 -0.6265 3.5525 3.5525 4.3825 4.3825 4.8178 4.8178 5.0112 5.0112 5.4655 5.4655 5.5524 5.5524 5.7663 5.7663 6.0034 6.0034 6.0186 6.0186 6.5287 6.5287 7.8737 7.8737 7.9349 7.9349 8.3814 8.3814 8.5244 8.5244 8.7371 8.7371 8.8049 8.8049 8.8796 8.8796 9.8168 9.8168 10.2561 10.2561 10.3909 10.3909 10.4333 10.4333 10.6049 10.6049 10.7002 10.7002 10.7983 10.7983 k = 0.4167 0.4330-0.0000 ( 7820 PWs) bands (ev): -0.8330 -0.8330 -0.6355 -0.6355 3.5352 3.5352 4.3976 4.3976 4.8386 4.8386 5.0233 5.0233 5.4498 5.4498 5.5148 5.5148 5.7654 5.7654 6.0052 6.0052 6.0180 6.0180 6.5603 6.5603 7.8647 7.8647 7.9310 7.9310 8.3971 8.3971 8.5137 8.5137 8.7298 8.7298 8.8081 8.8081 8.8878 8.8878 9.8400 9.8400 10.2647 10.2647 10.3945 10.3945 10.4379 10.4379 10.5647 10.5647 10.6750 10.6750 10.7452 10.7452 k = 0.4048 0.4536-0.0000 ( 7816 PWs) bands (ev): -0.8223 -0.8223 -0.6458 -0.6458 3.5186 3.5186 4.4105 4.4105 4.8600 4.8600 5.0401 5.0401 5.4321 5.4321 5.4765 5.4765 5.7645 5.7645 6.0069 6.0069 6.0174 6.0174 6.5909 6.5909 7.8555 7.8555 7.9272 7.9272 8.4145 8.4145 8.5045 8.5045 8.7176 8.7176 8.8145 8.8145 8.8947 8.8947 9.8653 9.8653 10.2746 10.2746 10.3984 10.3984 10.4424 10.4424 10.5268 10.5268 10.6453 10.6453 10.6992 10.6992 k = 0.3929 0.4743-0.0000 ( 7810 PWs) bands (ev): -0.8104 -0.8104 -0.6574 -0.6574 3.5036 3.5036 4.4211 4.4211 4.8801 4.8801 5.0633 5.0633 5.4125 5.4125 5.4385 5.4385 5.7634 5.7634 6.0083 6.0083 6.0167 6.0167 6.6191 6.6191 7.8469 7.8469 7.9232 7.9232 8.4327 8.4327 8.4980 8.4980 8.7014 8.7014 8.8229 8.8229 8.9000 8.9000 9.8918 9.8918 10.2859 10.2859 10.4011 10.4011 10.4460 10.4460 10.4957 10.4957 10.6080 10.6080 10.6628 10.6628 k = 0.3810 0.4949-0.0000 ( 7814 PWs) bands (ev): -0.7972 -0.7972 -0.6703 -0.6703 3.4905 3.4905 4.4290 4.4290 4.8969 4.8969 5.0939 5.0939 5.3906 5.3906 5.4021 5.4021 5.7622 5.7622 6.0095 6.0095 6.0161 6.0161 6.6437 6.6437 7.8398 7.8398 7.9188 7.9188 8.4490 8.4490 8.4970 8.4970 8.6819 8.6819 8.8323 8.8323 8.9034 8.9034 9.9184 9.9184 10.2981 10.2981 10.3992 10.3992 10.4469 10.4469 10.4784 10.4784 10.5671 10.5671 10.6322 10.6322 k = 0.3690 0.5155-0.0000 ( 7814 PWs) bands (ev): -0.7828 -0.7828 -0.6844 -0.6844 3.4799 3.4799 4.4347 4.4347 4.9095 4.9095 5.1319 5.1319 5.3619 5.3619 5.3724 5.3724 5.7610 5.7610 6.0105 6.0105 6.0154 6.0154 6.6638 6.6638 7.8349 7.8349 7.9143 7.9143 8.4583 8.4583 8.5064 8.5064 8.6597 8.6597 8.8416 8.8416 8.9051 8.9051 9.9431 9.9431 10.3101 10.3101 10.3909 10.3909 10.4467 10.4467 10.4765 10.4765 10.5289 10.5289 10.6030 10.6030 k = 0.3571 0.5361-0.0000 ( 7826 PWs) bands (ev): -0.7674 -0.7674 -0.6996 -0.6996 3.4721 3.4721 4.4383 4.4383 4.9179 4.9179 5.1758 5.1758 5.3288 5.3288 5.3483 5.3483 5.7599 5.7599 6.0114 6.0114 6.0148 6.0148 6.6785 6.6785 7.8322 7.8322 7.9098 7.9098 8.4606 8.4606 8.5263 8.5263 8.6350 8.6350 8.8498 8.8498 8.9053 8.9053 9.9635 9.9635 10.3198 10.3198 10.3848 10.3848 10.4428 10.4428 10.4820 10.4820 10.5018 10.5018 10.5739 10.5739 k = 0.3452 0.5567-0.0000 ( 7822 PWs) bands (ev): -0.7509 -0.7509 -0.7160 -0.7160 3.4673 3.4673 4.4402 4.4402 4.9227 4.9227 5.2233 5.2233 5.2974 5.2974 5.3250 5.3250 5.7590 5.7590 6.0120 6.0120 6.0144 6.0144 6.6875 6.6875 7.8316 7.8316 7.9062 7.9062 8.4605 8.4605 8.5517 8.5517 8.6083 8.6083 8.8556 8.8556 8.9047 8.9047 9.9770 9.9770 10.3256 10.3256 10.3888 10.3888 10.4259 10.4259 10.4900 10.4900 10.4957 10.4957 10.5465 10.5465 k = 0.3333 0.5774-0.0000 ( 7830 PWs) bands (ev): -0.7336 -0.7336 -0.7332 -0.7332 3.4657 3.4657 4.4408 4.4408 4.9242 4.9242 5.2589 5.2589 5.2758 5.2758 5.3087 5.3087 5.7586 5.7586 6.0122 6.0122 6.0142 6.0142 6.6905 6.6905 7.8318 7.8318 7.9046 7.9046 8.4603 8.4603 8.5779 8.5779 8.5818 8.5818 8.8579 8.8579 8.9042 8.9042 9.9817 9.9817 10.3281 10.3281 10.3978 10.3978 10.4100 10.4100 10.4968 10.4968 10.4970 10.4970 10.5316 10.5316 k = 0.3333 0.5774-0.0000 ( 7830 PWs) bands (ev): -0.7336 -0.7336 -0.7332 -0.7332 3.4657 3.4657 4.4408 4.4408 4.9242 4.9242 5.2589 5.2589 5.2758 5.2758 5.3087 5.3087 5.7586 5.7586 6.0122 6.0122 6.0142 6.0142 6.6905 6.6905 7.8318 7.8318 7.9046 7.9046 8.4603 8.4603 8.5779 8.5779 8.5818 8.5818 8.8579 8.8579 8.9042 8.9042 9.9817 9.9817 10.3281 10.3281 10.3978 10.3978 10.4100 10.4100 10.4968 10.4968 10.4970 10.4970 10.5316 10.5316 k = 0.3210 0.5560-0.0000 ( 7828 PWs) bands (ev): -0.7525 -0.7525 -0.7144 -0.7144 3.4675 3.4675 4.4403 4.4403 4.9226 4.9226 5.2378 5.2378 5.2651 5.2651 5.3426 5.3426 5.7592 5.7592 6.0120 6.0120 6.0144 6.0144 6.6874 6.6874 7.8308 7.8308 7.9069 7.9069 8.4604 8.4604 8.5493 8.5493 8.6107 8.6107 8.8553 8.8553 8.9048 8.9048 9.9771 9.9771 10.3221 10.3221 10.3935 10.3935 10.4239 10.4239 10.4830 10.4830 10.5060 10.5060 10.5447 10.5447 k = 0.3086 0.5346-0.0000 ( 7830 PWs) bands (ev): -0.7724 -0.7724 -0.6946 -0.6946 3.4728 3.4728 4.4390 4.4390 4.9182 4.9182 5.2134 5.2134 5.2408 5.2408 5.3965 5.3965 5.7613 5.7613 6.0114 6.0114 6.0148 6.0148 6.6784 6.6784 7.8267 7.8267 7.9147 7.9147 8.4595 8.4595 8.5192 8.5192 8.6424 8.6424 8.8482 8.8482 8.9062 8.9062 9.9649 9.9649 10.3040 10.3040 10.3950 10.3950 10.4394 10.4394 10.4822 10.4822 10.5174 10.5174 10.5694 10.5694 k = 0.2963 0.5132-0.0000 ( 7830 PWs) bands (ev): -0.7932 -0.7932 -0.6740 -0.6740 3.4816 3.4816 4.4372 4.4372 4.9110 4.9110 5.1905 5.1905 5.2165 5.2165 5.4508 5.4508 5.7661 5.7661 6.0106 6.0106 6.0153 6.0153 6.6642 6.6642 7.8191 7.8191 7.9274 7.9274 8.4524 8.4524 8.4951 8.4951 8.6742 8.6742 8.8379 8.8379 8.9078 8.9078 9.9482 9.9482 10.2814 10.2814 10.3843 10.3843 10.4587 10.4587 10.5045 10.5045 10.5325 10.5325 10.5997 10.5997 k = 0.2840 0.4918-0.0000 ( 7817 PWs) bands (ev): -0.8146 -0.8146 -0.6528 -0.6528 3.4939 3.4939 4.4351 4.4351 4.9015 4.9015 5.1670 5.1670 5.1957 5.1957 5.5016 5.5016 5.7750 5.7750 6.0096 6.0096 6.0160 6.0160 6.6457 6.6457 7.8086 7.8086 7.9432 7.9432 8.4299 8.4299 8.4859 8.4859 8.7052 8.7052 8.8259 8.8259 8.9090 8.9090 9.9297 9.9297 10.2591 10.2591 10.3646 10.3646 10.4856 10.4856 10.5291 10.5291 10.5570 10.5570 10.6356 10.6356 k = 0.2716 0.4704-0.0000 ( 7821 PWs) bands (ev): -0.8365 -0.8365 -0.6311 -0.6311 3.5095 3.5095 4.4331 4.4331 4.8900 4.8900 5.1413 5.1413 5.1805 5.1805 5.5461 5.5461 5.7902 5.7902 6.0084 6.0084 6.0167 6.0167 6.6237 6.6237 7.7957 7.7957 7.9602 7.9602 8.3978 8.3978 8.4855 8.4855 8.7338 8.7338 8.8144 8.8144 8.9101 8.9101 9.9116 9.9116 10.2386 10.2386 10.3441 10.3441 10.5150 10.5150 10.5472 10.5472 10.5907 10.5907 10.6786 10.6786 k = 0.2593 0.4491-0.0000 ( 7821 PWs) bands (ev): -0.8589 -0.8589 -0.6090 -0.6090 3.5281 3.5281 4.4312 4.4312 4.8770 4.8770 5.1138 5.1138 5.1700 5.1700 5.5814 5.5814 5.8136 5.8136 6.0071 6.0071 6.0175 6.0175 6.5994 6.5994 7.7810 7.7810 7.9762 7.9762 8.3628 8.3628 8.4866 8.4866 8.7556 8.7556 8.8081 8.8081 8.9121 8.9121 9.8955 9.8955 10.2203 10.2203 10.3258 10.3258 10.5445 10.5445 10.5631 10.5631 10.6239 10.6239 10.7298 10.7298 k = 0.2469 0.4277-0.0000 ( 7817 PWs) bands (ev): -0.8814 -0.8814 -0.5867 -0.5867 3.5495 3.5495 4.4299 4.4299 4.8630 4.8630 5.0856 5.0856 5.1631 5.1631 5.6065 5.6065 5.8454 5.8454 6.0061 6.0061 6.0185 6.0185 6.5735 6.5735 7.7648 7.7648 7.9895 7.9895 8.3269 8.3269 8.4864 8.4864 8.7630 8.7630 8.8155 8.8155 8.9161 8.9161 9.8826 9.8826 10.2042 10.2042 10.3105 10.3105 10.5708 10.5708 10.5812 10.5812 10.6528 10.6528 10.7876 10.7876 k = 0.2346 0.4063-0.0000 ( 7825 PWs) bands (ev): -0.9041 -0.9041 -0.5642 -0.5642 3.5734 3.5734 4.4293 4.4293 4.8487 4.8487 5.0572 5.0572 5.1588 5.1588 5.6226 5.6226 5.8830 5.8830 6.0063 6.0063 6.0195 6.0195 6.5470 6.5470 7.7471 7.7471 7.9982 7.9982 8.2908 8.2908 8.4831 8.4831 8.7608 8.7608 8.8329 8.8329 8.9234 8.9234 9.8740 9.8740 10.1902 10.1902 10.2988 10.2988 10.5865 10.5865 10.6080 10.6080 10.6769 10.6769 10.8484 10.8484 k = 0.2222 0.3849-0.0000 ( 7833 PWs) bands (ev): -0.9266 -0.9266 -0.5418 -0.5418 3.5993 3.5993 4.4296 4.4296 4.8344 4.8344 5.0290 5.0290 5.1566 5.1566 5.6322 5.6322 5.9202 5.9202 6.0105 6.0105 6.0208 6.0208 6.5208 6.5208 7.7280 7.7280 8.0010 8.0010 8.2550 8.2550 8.4753 8.4753 8.7593 8.7593 8.8514 8.8514 8.9348 8.9348 9.8705 9.8705 10.1782 10.1782 10.2908 10.2908 10.5969 10.5969 10.6368 10.6368 10.6969 10.6969 10.9050 10.9050 k = 0.2099 0.3635-0.0000 ( 7831 PWs) bands (ev): -0.9490 -0.9490 -0.5195 -0.5195 3.6269 3.6269 4.4311 4.4311 4.8205 4.8205 5.0014 5.0014 5.1558 5.1558 5.6378 5.6378 5.9467 5.9467 6.0209 6.0209 6.0276 6.0276 6.4955 6.4955 7.7077 7.7077 7.9966 7.9966 8.2197 8.2197 8.4622 8.4622 8.7628 8.7628 8.8688 8.8688 8.9503 8.9503 9.8725 9.8725 10.1679 10.1679 10.2864 10.2864 10.6039 10.6039 10.6642 10.6642 10.7138 10.7138 10.9460 10.9461 k = 0.1975 0.3421-0.0000 ( 7833 PWs) bands (ev): -0.9710 -0.9710 -0.4975 -0.4975 3.6557 3.6557 4.4341 4.4341 4.8072 4.8072 4.9744 4.9744 5.1563 5.1563 5.6408 5.6408 5.9559 5.9559 6.0225 6.0225 6.0593 6.0593 6.4719 6.4719 7.6863 7.6863 7.9847 7.9847 8.1851 8.1851 8.4437 8.4437 8.7726 8.7726 8.8852 8.8852 8.9692 8.9692 9.8804 9.8804 10.1592 10.1592 10.2855 10.2855 10.6072 10.6072 10.6876 10.6876 10.7298 10.7298 10.9717 10.9717 k = 0.1852 0.3208-0.0000 ( 7825 PWs) bands (ev): -0.9924 -0.9924 -0.4759 -0.4759 3.6850 3.6850 4.4388 4.4388 4.7947 4.7947 4.9484 4.9484 5.1577 5.1577 5.6424 5.6424 5.9546 5.9546 6.0237 6.0237 6.0994 6.0994 6.4505 6.4505 7.6639 7.6639 7.9652 7.9652 8.1514 8.1514 8.4205 8.4205 8.7885 8.7885 8.9009 8.9009 8.9917 8.9917 9.8941 9.8941 10.1520 10.1520 10.2878 10.2878 10.6070 10.6070 10.7032 10.7032 10.7486 10.7486 10.9677 10.9677 k = 0.1728 0.2994-0.0000 ( 7833 PWs) bands (ev): -1.0132 -1.0132 -0.4549 -0.4549 3.7144 3.7144 4.4455 4.4455 4.7830 4.7830 4.9234 4.9234 5.1599 5.1599 5.6430 5.6430 5.9485 5.9485 6.0246 6.0246 6.1406 6.1406 6.4319 6.4319 7.6407 7.6407 7.9389 7.9389 8.1187 8.1187 8.3937 8.3937 8.8093 8.8093 8.9157 8.9157 9.0181 9.0181 9.9130 9.9130 10.1461 10.1461 10.2929 10.2929 10.6035 10.6035 10.7096 10.7096 10.7712 10.7712 10.9284 10.9284 k = 0.1605 0.2780-0.0000 ( 7821 PWs) bands (ev): -1.0332 -1.0332 -0.4347 -0.4347 3.7432 3.7432 4.4544 4.4544 4.7723 4.7723 4.8997 4.8997 5.1627 5.1627 5.6431 5.6431 5.9397 5.9397 6.0254 6.0254 6.1802 6.1802 6.4164 6.4164 7.6170 7.6170 7.9067 7.9067 8.0872 8.0872 8.3645 8.3645 8.8325 8.8325 8.9305 8.9305 9.0490 9.0490 9.9364 9.9364 10.1413 10.1413 10.3004 10.3004 10.5970 10.5970 10.7093 10.7093 10.7945 10.7945 10.8875 10.8875 k = 0.1481 0.2566-0.0000 ( 7825 PWs) bands (ev): -1.0523 -1.0523 -0.4152 -0.4152 3.7709 3.7709 4.4655 4.4655 4.7625 4.7625 4.8773 4.8773 5.1661 5.1661 5.6429 5.6429 5.9290 5.9290 6.0260 6.0260 6.2169 6.2169 6.4042 6.4042 7.5932 7.5932 7.8701 7.8701 8.0573 8.0573 8.3337 8.3337 8.8542 8.8542 8.9484 8.9484 9.0842 9.0842 9.9632 9.9632 10.1375 10.1375 10.3097 10.3097 10.5879 10.5879 10.7041 10.7041 10.8135 10.8135 10.8563 10.8563 k = 0.1358 0.2352-0.0000 ( 7829 PWs) bands (ev): -1.0703 -1.0703 -0.3968 -0.3968 3.7969 3.7969 4.4789 4.4789 4.7535 4.7535 4.8565 4.8565 5.1699 5.1699 5.6425 5.6425 5.9167 5.9167 6.0264 6.0264 6.2498 6.2498 6.3956 6.3956 7.5694 7.5694 7.8303 7.8303 8.0290 8.0290 8.3022 8.3022 8.8695 8.8695 8.9737 8.9737 9.1230 9.1230 9.9918 9.9918 10.1347 10.1347 10.3204 10.3204 10.5766 10.5766 10.6949 10.6949 10.8099 10.8099 10.8546 10.8546 k = 0.1235 0.2138-0.0000 ( 7831 PWs) bands (ev): -1.0872 -1.0872 -0.3794 -0.3794 3.8209 3.8209 4.4946 4.4946 4.7454 4.7454 4.8373 4.8373 5.1742 5.1742 5.6421 5.6421 5.9032 5.9032 6.0266 6.0266 6.2786 6.2786 6.3905 6.3905 7.5460 7.5460 7.7890 7.7890 8.0027 8.0027 8.2709 8.2709 8.8768 8.8768 9.0077 9.0077 9.1645 9.1645 10.0205 10.0205 10.1328 10.1328 10.3319 10.3319 10.5635 10.5635 10.6832 10.6832 10.7943 10.7943 10.8722 10.8722 k = 0.1111 0.1925-0.0000 ( 7803 PWs) bands (ev): -1.1028 -1.1028 -0.3633 -0.3633 3.8424 3.8424 4.5123 4.5123 4.7380 4.7380 4.8198 4.8198 5.1790 5.1790 5.6417 5.6417 5.8887 5.8887 6.0265 6.0265 6.3028 6.3028 6.3887 6.3887 7.5231 7.5231 7.7476 7.7476 7.9786 7.9786 8.2402 8.2402 8.8780 8.8780 9.0483 9.0483 9.2076 9.2076 10.0476 10.0476 10.1315 10.1315 10.3436 10.3436 10.5492 10.5492 10.6705 10.6705 10.7846 10.7846 10.8911 10.8911 k = 0.0988 0.1711-0.0000 ( 7825 PWs) bands (ev): -1.1170 -1.1170 -0.3486 -0.3486 3.8613 3.8613 4.5314 4.5314 4.7313 4.7313 4.8041 4.8041 5.1841 5.1841 5.6414 5.6414 5.8737 5.8737 6.0263 6.0263 6.3224 6.3224 6.3902 6.3902 7.5010 7.5010 7.7078 7.7078 7.9567 7.9567 8.2108 8.2108 8.8755 8.8755 9.0925 9.0925 9.2514 9.2514 10.0715 10.0715 10.1310 10.1310 10.3547 10.3547 10.5344 10.5344 10.6581 10.6581 10.7830 10.7830 10.9087 10.9087 k = 0.0864 0.1497-0.0000 ( 7837 PWs) bands (ev): -1.1297 -1.1297 -0.3353 -0.3353 3.8775 3.8775 4.5515 4.5515 4.7251 4.7251 4.7902 4.7902 5.1895 5.1895 5.6411 5.6411 5.8586 5.8586 6.0259 6.0259 6.3375 6.3375 6.3943 6.3943 7.4795 7.4795 7.6710 7.6710 7.9372 7.9372 8.1831 8.1831 8.8711 8.8711 9.1378 9.1378 9.2949 9.2949 10.0909 10.0909 10.1310 10.1310 10.3644 10.3644 10.5200 10.5200 10.6466 10.6466 10.7902 10.7902 10.9244 10.9244 k = 0.0741 0.1283-0.0000 ( 7837 PWs) bands (ev): -1.1409 -1.1409 -0.3235 -0.3235 3.8911 3.8911 4.5717 4.5717 4.7195 4.7195 4.7780 4.7780 5.1952 5.1952 5.6408 5.6408 5.8436 5.8436 6.0254 6.0254 6.3489 6.3489 6.4002 6.4002 7.4588 7.4588 7.6386 7.6386 7.9201 7.9201 8.1579 8.1579 8.8658 8.8658 9.1825 9.1825 9.3370 9.3370 10.1053 10.1053 10.1317 10.1317 10.3717 10.3717 10.5073 10.5073 10.6356 10.6356 10.8065 10.8065 10.9380 10.9380 k = 0.0617 0.1069-0.0000 ( 7841 PWs) bands (ev): -1.1505 -1.1505 -0.3134 -0.3134 3.9022 3.9022 4.5912 4.5912 4.7146 4.7146 4.7676 4.7676 5.2009 5.2009 5.6407 5.6407 5.8294 5.8294 6.0248 6.0248 6.3573 6.3573 6.4068 6.4068 7.4389 7.4389 7.6114 7.6114 7.9055 7.9055 8.1354 8.1354 8.8603 8.8603 9.2244 9.2244 9.3764 9.3764 10.1147 10.1147 10.1331 10.1331 10.3757 10.3757 10.4975 10.4975 10.6248 10.6248 10.8312 10.8312 10.9496 10.9496 k = 0.0494 0.0855-0.0000 ( 7843 PWs) bands (ev): -1.1584 -1.1584 -0.3051 -0.3051 3.9109 3.9109 4.6091 4.6091 4.7104 4.7104 4.7587 4.7587 5.2063 5.2063 5.6406 5.6406 5.8165 5.8165 6.0242 6.0242 6.3637 6.3637 6.4131 6.4131 7.4206 7.4206 7.5900 7.5900 7.8936 7.8936 8.1162 8.1162 8.8553 8.8553 9.2619 9.2619 9.4118 9.4118 10.1200 10.1200 10.1350 10.1350 10.3758 10.3758 10.4915 10.4915 10.6140 10.6140 10.8625 10.8625 10.9591 10.9591 k = 0.0370 0.0642-0.0000 ( 7845 PWs) bands (ev): -1.1646 -1.1646 -0.2985 -0.2985 3.9174 3.9174 4.6246 4.6246 4.7071 4.7071 4.7513 4.7513 5.2111 5.2111 5.6405 5.6405 5.8056 5.8056 6.0237 6.0237 6.3683 6.3683 6.4184 6.4184 7.4046 7.4046 7.5741 7.5741 7.8842 7.8842 8.1008 8.1008 8.8510 8.8510 9.2932 9.2932 9.4418 9.4418 10.1226 10.1226 10.1367 10.1367 10.3729 10.3729 10.4892 10.4892 10.6039 10.6039 10.8973 10.8973 10.9668 10.9668 k = 0.0247 0.0428-0.0000 ( 7853 PWs) bands (ev): -1.1691 -1.1691 -0.2938 -0.2938 3.9220 3.9220 4.6366 4.6366 4.7049 4.7049 4.7455 4.7455 5.2150 5.2150 5.6405 5.6405 5.7971 5.7971 6.0233 6.0233 6.3715 6.3715 6.4225 6.4225 7.3922 7.3922 7.5634 7.5634 7.8775 7.8775 8.0895 8.0895 8.8477 8.8477 9.3169 9.3169 9.4647 9.4647 10.1239 10.1239 10.1379 10.1379 10.3687 10.3687 10.4895 10.4895 10.5954 10.5954 10.9309 10.9309 10.9733 10.9733 k = 0.0123 0.0214-0.0000 ( 7851 PWs) bands (ev): -1.1718 -1.1718 -0.2909 -0.2909 3.9246 3.9246 4.6443 4.6443 4.7036 4.7036 4.7416 4.7416 5.2175 5.2175 5.6405 5.6405 5.7918 5.7918 6.0230 6.0230 6.3734 6.3734 6.4251 6.4251 7.3842 7.3842 7.5573 7.5573 7.8735 7.8735 8.0825 8.0825 8.8457 8.8457 9.3316 9.3316 9.4791 9.4791 10.1244 10.1244 10.1385 10.1385 10.3653 10.3653 10.4905 10.4905 10.5895 10.5895 10.9553 10.9553 10.9806 10.9806 k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -1.1727 -1.1727 -0.2900 -0.2900 3.9255 3.9255 4.6470 4.6470 4.7033 4.7033 4.7402 4.7402 5.2183 5.2183 5.6406 5.6406 5.7900 5.7900 6.0229 6.0229 6.3740 6.3740 6.4260 6.4260 7.3815 7.3815 7.5553 7.5553 7.8721 7.8721 8.0802 8.0802 8.8450 8.8450 9.3366 9.3366 9.4840 9.4840 10.1246 10.1246 10.1387 10.1387 10.3639 10.3639 10.4910 10.4910 10.5874 10.5874 10.9628 10.9628 10.9863 10.9863 k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -1.1727 -1.1727 -0.2900 -0.2900 3.9255 3.9255 4.6470 4.6470 4.7033 4.7033 4.7402 4.7402 5.2183 5.2183 5.6406 5.6406 5.7900 5.7900 6.0229 6.0229 6.3740 6.3740 6.4260 6.4260 7.3815 7.3815 7.5553 7.5553 7.8721 7.8721 8.0802 8.0802 8.8450 8.8450 9.3366 9.3366 9.4840 9.4840 10.1246 10.1246 10.1387 10.1387 10.3639 10.3639 10.4910 10.4910 10.5874 10.5874 10.9628 10.9628 10.9863 10.9863 k = 0.0000 0.0000 0.0245 ( 7851 PWs) bands (ev): -1.1713 -1.1713 -0.2894 -0.2894 3.9273 3.9273 4.6473 4.6473 4.6998 4.7086 4.7420 4.7420 5.2102 5.2280 5.6403 5.6403 5.7910 5.7910 6.0183 6.0263 6.3738 6.3738 6.4156 6.4373 7.3831 7.3831 7.5558 7.5582 7.8687 7.8687 8.0782 8.0782 8.8404 8.8404 9.3343 9.3343 9.4798 9.4832 10.1213 10.1213 10.1325 10.1328 10.3575 10.3775 10.4895 10.4895 10.5852 10.5852 10.9502 10.9502 10.9619 10.9682 k = 0.0000 0.0000 0.0490 ( 7851 PWs) bands (ev): -1.1672 -1.1672 -0.2876 -0.2876 3.9326 3.9326 4.6482 4.6482 4.6981 4.7159 4.7473 4.7473 5.2034 5.2394 5.6396 5.6396 5.7940 5.7940 6.0130 6.0281 6.3732 6.3732 6.4064 6.4490 7.3880 7.3880 7.5597 7.5645 7.8584 7.8584 8.0721 8.0721 8.8270 8.8270 9.3276 9.3276 9.4708 9.4775 10.1111 10.1111 10.1139 10.1169 10.3585 10.3957 10.4847 10.4847 10.5784 10.5784 10.9282 10.9291 10.9291 10.9323 k = 0.0000 0.0000 0.0735 ( 7863 PWs) bands (ev): -1.1605 -1.1605 -0.2846 -0.2846 3.9415 3.9415 4.6499 4.6499 4.6982 4.7249 4.7560 4.7560 5.1980 5.2525 5.6385 5.6385 5.7988 5.7988 6.0074 6.0280 6.3720 6.3720 6.3987 6.4607 7.3961 7.3961 7.5672 7.5743 7.8414 7.8414 8.0613 8.0613 8.8058 8.8058 9.3168 9.3168 9.4574 9.4671 10.0846 10.0932 10.0942 10.0942 10.3648 10.4152 10.4760 10.4760 10.5669 10.5669 10.8973 10.8980 10.9122 10.9122 k = 0.0000 0.0000 0.0980 ( 7875 PWs) bands (ev): -1.1510 -1.1510 -0.2805 -0.2805 3.9539 3.9539 4.6524 4.6524 4.6999 4.7358 4.7679 4.7679 5.1938 5.2674 5.6371 5.6371 5.8054 5.8054 6.0020 6.0257 6.3703 6.3703 6.3926 6.4721 7.4073 7.4073 7.5782 7.5874 7.8178 7.8178 8.0448 8.0448 8.7785 8.7785 9.3026 9.3026 9.4403 9.4524 10.0471 10.0632 10.0705 10.0705 10.3735 10.4331 10.4628 10.4628 10.5505 10.5505 10.8691 10.8718 10.9026 10.9026 k = 0.0000 0.0000 0.1225 ( 7839 PWs) bands (ev): -1.1389 -1.1389 -0.2752 -0.2752 3.9698 3.9698 4.6559 4.6559 4.7033 4.7484 4.7828 4.7828 5.1906 5.2843 5.6357 5.6357 5.8137 5.8137 5.9972 6.0211 6.3680 6.3680 6.3883 6.4828 7.4217 7.4217 7.5928 7.6040 7.7879 7.7879 8.0212 8.0212 8.7473 8.7473 9.2856 9.2856 9.4201 9.4342 10.0034 10.0279 10.0403 10.0403 10.3814 10.4444 10.4444 10.4470 10.5295 10.5295 10.8478 10.8530 10.9008 10.9008 k = 0.0000 0.0000 0.1470 ( 7827 PWs) bands (ev): -1.1241 -1.1241 -0.2687 -0.2687 3.9891 3.9891 4.6603 4.6603 4.7082 4.7625 4.8005 4.8005 5.1885 5.3033 5.6345 5.6345 5.8236 5.8236 5.9935 6.0143 6.3650 6.3650 6.3854 6.4924 7.4391 7.4391 7.6109 7.6239 7.7518 7.7518 7.9893 7.9893 8.7148 8.7148 9.2663 9.2663 9.3975 9.4132 9.9548 9.9878 10.0038 10.0038 10.3863 10.4204 10.4204 10.4545 10.5043 10.5043 10.8357 10.8421 10.9060 10.9060 k = 0.0000 0.0000 0.1715 ( 7827 PWs) bands (ev): -1.1067 -1.1067 -0.2611 -0.2611 4.0119 4.0119 4.6657 4.6657 4.7145 4.7781 4.8209 4.8209 5.1873 5.3243 5.6335 5.6335 5.8348 5.8348 5.9911 6.0056 6.3612 6.3612 6.3838 6.5007 7.4591 7.4591 7.6327 7.6473 7.7101 7.7101 7.9478 7.9478 8.6832 8.6832 9.2455 9.2455 9.3733 9.3901 9.9024 9.9435 9.9618 9.9618 10.3865 10.3908 10.3908 10.4544 10.4757 10.4757 10.8337 10.8395 10.9168 10.9168 k = 0.0000 0.0000 0.1960 ( 7815 PWs) bands (ev): -1.0867 -1.0867 -0.2525 -0.2525 4.0380 4.0380 4.6721 4.6721 4.7220 4.7949 4.8438 4.8438 5.1870 5.3474 5.6331 5.6331 5.8473 5.8473 5.9903 5.9951 6.3566 6.3566 6.3832 6.5074 7.4813 7.4813 7.6581 7.6630 7.6630 7.6742 7.8961 7.8961 8.6548 8.6548 9.2237 9.2237 9.3481 9.3655 9.8467 9.8954 9.9149 9.9149 10.3559 10.3559 10.3813 10.4441 10.4441 10.4465 10.8412 10.8452 10.9320 10.9320 k = 0.0000 0.0000 0.2205 ( 7815 PWs) bands (ev): -1.0641 -1.0641 -0.2427 -0.2427 4.0674 4.0674 4.6793 4.6793 4.7305 4.8127 4.8690 4.8690 5.1877 5.3727 5.6333 5.6333 5.8610 5.8610 5.9833 5.9916 6.3510 6.3510 6.3832 6.5124 7.5040 7.5040 7.6109 7.6109 7.6870 7.7044 7.8355 7.8355 8.6306 8.6306 9.2013 9.2013 9.3226 9.3403 9.7885 9.8438 9.8641 9.8641 10.3158 10.3158 10.3707 10.4107 10.4107 10.4321 10.8566 10.8583 10.9501 10.9501 k = 0.0000 0.0000 0.2450 ( 7821 PWs) bands (ev): -1.0390 -1.0390 -0.2319 -0.2319 4.1000 4.1000 4.6872 4.6872 4.7401 4.8313 4.8965 4.8965 5.1893 5.4002 5.6343 5.6343 5.8756 5.8756 5.9706 5.9950 6.3446 6.3446 6.3834 6.5157 7.5232 7.5232 7.5542 7.5542 7.7194 7.7379 7.7703 7.7703 8.6112 8.6112 9.1788 9.1788 9.2973 9.3149 9.7282 9.7894 9.8100 9.8100 10.2708 10.2708 10.3556 10.3764 10.3764 10.4127 10.8773 10.8776 10.9689 10.9689 k = 0.0000 0.0000 0.2695 ( 7839 PWs) bands (ev): -1.0115 -1.0115 -0.2201 -0.2201 4.1358 4.1358 4.6959 4.6959 4.7504 4.8501 4.9260 4.9260 5.1920 5.4298 5.6363 5.6363 5.8912 5.8912 5.9572 6.0008 6.3372 6.3372 6.3836 6.5170 7.4934 7.4934 7.5261 7.5261 7.7143 7.7143 7.7551 7.7748 8.5961 8.5961 9.1566 9.1566 9.2726 9.2900 9.6662 9.7326 9.7534 9.7534 10.2213 10.2213 10.3368 10.3420 10.3420 10.3901 10.9006 10.9022 10.9796 10.9834 k = 0.0000 0.0000 0.2940 ( 7870 PWs) bands (ev): -0.9815 -0.9815 -0.2073 -0.2073 4.1745 4.1745 4.7051 4.7051 4.7613 4.8688 4.9574 4.9574 5.1960 5.4614 5.6394 5.6394 5.9076 5.9076 5.9437 6.0092 6.3290 6.3290 6.3834 6.5165 7.4290 7.4290 7.4872 7.4872 7.6944 7.6944 7.7940 7.8147 8.5845 8.5845 9.1350 9.1350 9.2491 9.2660 9.6029 9.6739 9.6951 9.6951 10.1681 10.1681 10.3077 10.3077 10.3155 10.3653 10.9267 10.9283 10.9449 10.9470 k = 0.0000 0.0000 0.3185 ( 7864 PWs) bands (ev): -0.9492 -0.9492 -0.1935 -0.1935 4.2161 4.2161 4.7148 4.7148 4.7727 4.8870 4.9905 4.9905 5.2015 5.4949 5.6436 5.6436 5.9245 5.9245 5.9304 6.0203 6.3199 6.3199 6.3827 6.5141 7.3614 7.3614 7.4073 7.4073 7.7112 7.7112 7.8359 7.8577 8.5754 8.5754 9.1142 9.1142 9.2270 9.2435 9.5389 9.6137 9.6358 9.6358 10.1118 10.1118 10.2739 10.2739 10.2923 10.3391 10.9187 10.9190 10.9354 10.9358 k = 0.0000 0.0000 0.3430 ( 7870 PWs) bands (ev): -0.9146 -0.9146 -0.1789 -0.1789 4.2605 4.2605 4.7248 4.7248 4.7844 4.9042 5.0250 5.0250 5.2087 5.5299 5.6489 5.6489 5.9178 5.9419 5.9419 6.0342 6.3103 6.3103 6.3813 6.5100 7.2906 7.2906 7.3080 7.3080 7.7450 7.7450 7.8805 7.9034 8.5678 8.5678 9.0945 9.0945 9.2066 9.2227 9.4742 9.5527 9.5761 9.5761 10.0532 10.0532 10.2406 10.2406 10.2680 10.3123 10.8844 10.8844 10.8994 10.8994 k = 0.0000 0.0000 0.3675 ( 7858 PWs) bands (ev): -0.8778 -0.8778 -0.1635 -0.1635 4.3072 4.3072 4.7352 4.7352 4.7963 4.9199 5.0608 5.0608 5.2179 5.5660 5.6554 5.6554 5.9065 5.9595 5.9595 6.0509 6.3001 6.3001 6.3792 6.5043 7.1970 7.1970 7.2200 7.2200 7.7864 7.7864 7.9276 7.9518 8.5608 8.5608 9.0760 9.0760 9.1882 9.2040 9.4094 9.4913 9.5167 9.5167 9.9927 9.9927 10.2078 10.2078 10.2430 10.2851 10.8348 10.8348 10.8814 10.8814 k = 0.0000 0.0000 0.3920 ( 7858 PWs) bands (ev): -0.8388 -0.8388 -0.1473 -0.1473 4.3562 4.3562 4.7459 4.7459 4.8082 4.9337 5.0975 5.0975 5.2293 5.6025 5.6628 5.6628 5.8972 5.9771 5.9771 6.0705 6.2897 6.2897 6.3763 6.4970 7.0833 7.0833 7.1454 7.1454 7.8321 7.8321 7.9767 8.0024 8.5537 8.5537 9.0587 9.0587 9.1718 9.1878 9.3447 9.4302 9.4584 9.4584 9.9310 9.9310 10.1755 10.1755 10.2177 10.2577 10.7839 10.7839 10.8690 10.8690 k = 0.0000 0.0000 0.4165 ( 7864 PWs) bands (ev): -0.7979 -0.7979 -0.1304 -0.1304 4.4070 4.4070 4.7570 4.7570 4.8201 4.9453 5.1348 5.1348 5.2428 5.6380 5.6711 5.6711 5.8915 5.9944 5.9944 6.0929 6.2793 6.2793 6.3727 6.4884 6.9670 6.9670 7.0700 7.0700 7.8807 7.8807 8.0275 8.0550 8.5460 8.5460 9.0424 9.0424 9.1571 9.1744 9.2805 9.3703 9.4020 9.4020 9.8682 9.8682 10.1437 10.1437 10.1923 10.2303 10.7331 10.7331 10.8617 10.8617 k = 0.0000 0.0000 0.4410 ( 7858 PWs) bands (ev): -0.7550 -0.7550 -0.1129 -0.1129 4.4590 4.4590 4.7688 4.7688 4.8318 4.9547 5.1722 5.1722 5.2585 5.6704 5.6799 5.6799 5.8912 6.0110 6.0110 6.1182 6.2692 6.2692 6.3684 6.4786 6.8505 6.8505 6.9938 6.9938 7.9311 7.9311 8.0796 8.1092 8.5372 8.5372 9.0268 9.0268 9.1436 9.1637 9.2171 9.3129 9.3486 9.3486 9.8047 9.8047 10.1124 10.1124 10.1671 10.2031 10.6827 10.6827 10.8588 10.8588 k = 0.0000 0.0000 0.4655 ( 7864 PWs) bands (ev): -0.7102 -0.7102 -0.0947 -0.0947 4.5115 4.5115 4.7817 4.7817 4.8432 4.9619 5.2092 5.2092 5.2760 5.6885 5.6885 5.6967 5.8994 6.0265 6.0265 6.1462 6.2597 6.2597 6.3634 6.4679 6.7360 6.7360 6.9174 6.9174 7.9826 7.9826 8.1323 8.1645 8.5272 8.5272 9.0114 9.0114 9.1290 9.1505 9.1607 9.2609 9.2993 9.2993 9.7406 9.7406 10.0818 10.0818 10.1423 10.1761 10.6330 10.6330 10.8595 10.8595 k = 0.0000 0.0000 0.4900 ( 7852 PWs) bands (ev): -0.6639 -0.6639 -0.0761 -0.0761 4.5632 4.5632 4.7968 4.7968 4.8542 4.9670 5.2450 5.2450 5.2950 5.6963 5.6963 5.7141 5.9185 6.0403 6.0403 6.1767 6.2509 6.2509 6.3581 6.4564 6.6260 6.6260 6.8413 6.8413 8.0343 8.0343 8.1850 8.2202 8.5160 8.5160 8.9951 8.9951 9.0928 9.1083 9.1537 9.2199 9.2559 9.2559 9.6761 9.6761 10.0517 10.0517 10.1179 10.1494 10.5842 10.5842 10.8624 10.8624 k = 0.0000 0.0000 0.5145 ( 7840 PWs) bands (ev): -0.6159 -0.6159 -0.0571 -0.0571 4.6121 4.6121 4.8155 4.8155 4.8647 4.9705 5.2787 5.2787 5.3150 5.7023 5.7023 5.7225 5.9487 6.0519 6.0519 6.2096 6.2423 6.2423 6.3525 6.4444 6.5243 6.5243 6.7660 6.7660 8.0850 8.0850 8.2370 8.2757 8.5037 8.5037 8.9770 8.9770 9.0339 9.0761 9.1535 9.1964 9.2202 9.2202 9.6112 9.6112 10.0224 10.0224 10.0940 10.1229 10.5365 10.5365 10.8653 10.8653 k = 0.0000 0.0000 0.5390 ( 7816 PWs) bands (ev): -0.5666 -0.5666 -0.0378 -0.0378 4.6554 4.6554 4.8403 4.8403 4.8748 4.9724 5.3087 5.3087 5.3356 5.7051 5.7051 5.7238 5.9875 6.0608 6.0608 6.2311 6.2311 6.2445 6.3471 6.4326 6.4368 6.4368 6.6923 6.6923 8.1336 8.1336 8.2871 8.3299 8.4907 8.4907 8.9561 8.9561 8.9774 9.0342 9.1573 9.1892 9.1939 9.1939 9.5460 9.5460 9.9938 9.9938 10.0709 10.0970 10.4902 10.4902 10.8657 10.8657 k = 0.0000 0.0000 0.5635 ( 7816 PWs) bands (ev): -0.5161 -0.5161 -0.0183 -0.0183 4.6901 4.6901 4.8735 4.8735 4.8842 4.9733 5.3326 5.3326 5.3563 5.7037 5.7037 5.7207 6.0316 6.0673 6.0673 6.2113 6.2113 6.2804 6.3422 6.3731 6.3731 6.4216 6.6212 6.6212 8.1781 8.1781 8.3340 8.3815 8.4778 8.4778 8.9246 8.9330 8.9330 8.9897 9.1653 9.1776 9.1776 9.1926 9.4806 9.4806 9.9661 9.9661 10.0485 10.0715 10.4452 10.4452 10.8613 10.8613 k = 0.0000 0.0000 0.5880 ( 7840 PWs) bands (ev): -0.4646 -0.4646 0.0014 0.0014 4.7154 4.7154 4.8931 4.9156 4.9156 4.9732 5.3469 5.3469 5.3769 5.6980 5.6980 5.7151 6.0721 6.0721 6.0784 6.1783 6.1783 6.3149 6.3388 6.3395 6.3395 6.4139 6.5546 6.5546 8.2164 8.2164 8.3758 8.4283 8.4657 8.4657 8.8769 8.9092 8.9092 8.9475 9.1708 9.1708 9.1775 9.2033 9.4151 9.4151 9.9393 9.9393 10.0270 10.0466 10.4017 10.4017 10.8502 10.8502 k = 0.0000 0.0000 0.6125 ( 7852 PWs) bands (ev): -0.4123 -0.4123 0.0211 0.0211 4.7326 4.7326 4.9013 4.9640 4.9640 4.9725 5.3467 5.3467 5.3970 5.6908 5.6908 5.7081 6.0767 6.0767 6.1250 6.1409 6.1409 6.3253 6.3253 6.3382 6.3406 6.4168 6.4967 6.4967 8.2456 8.2456 8.4104 8.4556 8.4556 8.4671 8.8372 8.8877 8.8877 8.9110 9.1718 9.1718 9.1942 9.2198 9.3502 9.3502 9.9136 9.9136 10.0065 10.0224 10.3599 10.3599 10.8318 10.8318 k = 0.0000 0.0000 0.6370 ( 7852 PWs) bands (ev): -0.3595 -0.3595 0.0407 0.0407 4.7439 4.7439 4.9089 4.9713 5.0150 5.0150 5.3280 5.3280 5.4163 5.6869 5.6869 5.7005 6.0820 6.0820 6.1103 6.1103 6.1678 6.3098 6.3098 6.3436 6.3474 6.4404 6.4568 6.4568 8.2631 8.2631 8.4348 8.4481 8.4481 8.4933 8.8097 8.8714 8.8714 8.8832 9.1774 9.1774 9.2153 9.2414 9.2875 9.2875 9.8890 9.8890 9.9871 9.9992 10.3199 10.3199 10.8066 10.8066 k = 0.0000 0.0000 0.6615 ( 7846 PWs) bands (ev): -0.3063 -0.3063 0.0601 0.0601 4.7510 4.7510 4.9158 4.9699 5.0635 5.0635 5.2925 5.2925 5.4346 5.6900 5.6900 5.6926 6.0785 6.0785 6.1000 6.1000 6.2013 6.2774 6.2774 6.3412 6.3595 6.4448 6.4448 6.4785 8.2680 8.2680 8.4424 8.4424 8.4464 8.5017 8.7990 8.8630 8.8630 8.8669 9.1749 9.1749 9.2389 9.2389 9.2410 9.2678 9.8659 9.8659 9.9690 9.9770 10.2817 10.2817 10.7758 10.7758 k = 0.0000 0.0000 0.6860 ( 7852 PWs) bands (ev): -0.2532 -0.2532 0.0792 0.0792 4.7548 4.7548 4.9221 4.9683 5.0977 5.0977 5.2546 5.2546 5.4519 5.6847 5.6996 5.6996 6.0632 6.0632 6.1125 6.1125 6.2214 6.2310 6.2310 6.3306 6.3897 6.4556 6.4556 6.5223 8.2619 8.2619 8.4359 8.4359 8.4441 8.4913 8.8057 8.8631 8.8639 8.8639 9.1321 9.1321 9.2359 9.2359 9.2709 9.2983 9.8442 9.8442 9.9523 9.9561 10.2453 10.2453 10.7407 10.7407 k = 0.0000 0.0000 0.7105 ( 7828 PWs) bands (ev): -0.2004 -0.2004 0.0978 0.0978 4.7550 4.7550 4.9277 4.9666 5.0889 5.0889 5.2486 5.2486 5.4681 5.6769 5.7129 5.7129 6.0504 6.0504 6.1317 6.1317 6.1809 6.1809 6.2299 6.3187 6.4322 6.4785 6.4785 6.5685 8.2477 8.2477 8.4261 8.4261 8.4293 8.4667 8.8250 8.8703 8.8737 8.8737 9.0704 9.0704 9.2564 9.2564 9.3046 9.3325 9.8244 9.8244 9.9370 9.9373 10.2110 10.2110 10.7027 10.7027 k = 0.0000 0.0000 0.7350 ( 7816 PWs) bands (ev): -0.1482 -0.1482 0.1158 0.1158 4.7509 4.7509 4.9327 4.9650 5.0374 5.0374 5.2796 5.2796 5.4831 5.6693 5.7264 5.7264 6.0403 6.0403 6.1290 6.1290 6.1596 6.1596 6.2314 6.3064 6.4819 6.5079 6.5079 6.6158 8.2279 8.2279 8.4051 8.4123 8.4123 8.4341 8.8508 8.8854 8.8897 8.8897 9.0068 9.0068 9.2839 9.2839 9.3415 9.3694 9.8066 9.8066 9.9199 9.9242 10.1788 10.1788 10.6624 10.6624 k = 0.0000 0.0000 0.7595 ( 7822 PWs) bands (ev): -0.0971 -0.0971 0.1332 0.1332 4.7398 4.7398 4.9371 4.9634 4.9753 4.9753 5.3218 5.3218 5.4969 5.6620 5.7375 5.7375 6.0314 6.0314 6.0860 6.0860 6.1885 6.1885 6.2295 6.2944 6.5350 6.5413 6.5413 6.6633 8.2041 8.2041 8.3748 8.3952 8.3952 8.3976 8.8788 8.9018 8.9018 8.9053 8.9520 8.9520 9.3149 9.3149 9.3806 9.4081 9.7914 9.7914 9.9054 9.9135 10.1487 10.1487 10.6196 10.6196 k = 0.0000 0.0000 0.7840 ( 7828 PWs) bands (ev): -0.0475 -0.0475 0.1498 0.1498 4.7171 4.7171 4.9200 4.9200 4.9409 4.9620 5.3645 5.3645 5.5095 5.6550 5.7441 5.7441 6.0179 6.0179 6.0541 6.0541 6.2232 6.2232 6.2259 6.2826 6.5773 6.5773 6.5894 6.7103 8.1775 8.1775 8.3413 8.3597 8.3759 8.3759 8.8634 8.8634 8.9068 8.9273 8.9514 8.9514 9.3477 9.3477 9.4207 9.4473 9.7792 9.7792 9.8942 9.9057 10.1208 10.1208 10.5728 10.5728 k = 0.0000 0.0000 0.8085 ( 7834 PWs) bands (ev): 0.0002 0.0002 0.1654 0.1654 4.6787 4.6787 4.8805 4.8805 4.9442 4.9607 5.4047 5.4047 5.5210 5.6482 5.7451 5.7451 5.9929 5.9929 6.0419 6.0419 6.2218 6.2622 6.2622 6.2715 6.6150 6.6150 6.6435 6.7563 8.1487 8.1487 8.3064 8.3220 8.3557 8.3557 8.8030 8.8030 8.9336 8.9499 8.9758 8.9758 9.3807 9.3807 9.4604 9.4854 9.7709 9.7709 9.8872 9.9014 10.0952 10.0952 10.5216 10.5217 k = 0.0000 0.0000 0.8330 ( 7846 PWs) bands (ev): 0.0456 0.0456 0.1800 0.1800 4.6267 4.6267 4.8574 4.8574 4.9470 4.9596 5.4410 5.4410 5.5315 5.6418 5.7401 5.7401 5.9664 5.9664 6.0396 6.0396 6.2175 6.2610 6.3046 6.3046 6.6539 6.6539 6.6966 6.8005 8.1182 8.1182 8.2714 8.2854 8.3351 8.3351 8.7426 8.7426 8.9585 8.9718 9.0026 9.0026 9.4122 9.4122 9.4981 9.5209 9.7673 9.7673 9.8856 9.9015 10.0718 10.0718 10.4679 10.4679 k = 0.0000 0.0000 0.8575 ( 7846 PWs) bands (ev): 0.0880 0.0880 0.1934 0.1934 4.5684 4.5684 4.8448 4.8448 4.9492 4.9586 5.4731 5.4731 5.5410 5.6357 5.7300 5.7300 5.9444 5.9444 6.0406 6.0406 6.2134 6.2512 6.3491 6.3491 6.6932 6.6932 6.7478 6.8424 8.0862 8.0862 8.2376 8.2504 8.3148 8.3148 8.6852 8.6852 8.9814 8.9925 9.0292 9.0292 9.4403 9.4403 9.5321 9.5520 9.7694 9.7694 9.8906 9.9069 10.0508 10.0508 10.4138 10.4138 k = 0.0000 0.0000 0.8820 ( 7858 PWs) bands (ev): 0.1271 0.1271 0.2056 0.2056 4.5101 4.5101 4.8378 4.8378 4.9511 4.9579 5.5005 5.5005 5.5497 5.6299 5.7163 5.7163 5.9274 5.9274 6.0430 6.0430 6.2097 6.2422 6.3942 6.3942 6.7326 6.7326 6.7965 6.8813 8.0532 8.0532 8.2056 8.2175 8.2950 8.2950 8.6324 8.6324 9.0020 9.0115 9.0544 9.0544 9.4635 9.4635 9.5612 9.5773 9.7783 9.7783 9.9029 9.9185 10.0321 10.0321 10.3603 10.3603 k = 0.0000 0.0000 0.9065 ( 7852 PWs) bands (ev): 0.1622 0.1622 0.2164 0.2164 4.4556 4.4556 4.8337 4.8337 4.9526 4.9573 5.5232 5.5232 5.5575 5.6243 5.7013 5.7013 5.9148 5.9148 6.0459 6.0459 6.2066 6.2340 6.4380 6.4380 6.7713 6.7713 6.8418 6.9162 8.0197 8.0197 8.1762 8.1873 8.2761 8.2761 8.5854 8.5854 9.0202 9.0283 9.0777 9.0777 9.4810 9.4810 9.5843 9.5963 9.7941 9.7941 9.9227 9.9365 10.0159 10.0159 10.3082 10.3082 k = 0.0000 0.0000 0.9310 ( 7864 PWs) bands (ev): 0.1927 0.1927 0.2259 0.2259 4.4069 4.4069 4.8312 4.8312 4.9537 4.9569 5.5412 5.5412 5.5647 5.6189 5.6870 5.6870 5.9054 5.9054 6.0488 6.0488 6.2041 6.2268 6.4788 6.4788 6.8085 6.8085 6.8831 6.9466 7.9864 7.9864 8.1501 8.1603 8.2585 8.2585 8.5453 8.5453 9.0359 9.0428 9.0985 9.0985 9.4929 9.4929 9.6014 9.6095 9.8164 9.8164 9.9492 9.9607 10.0021 10.0021 10.2581 10.2581 k = 0.0000 0.0000 0.9555 ( 7858 PWs) bands (ev): 0.2180 0.2180 0.2343 0.2343 4.3656 4.3656 4.8296 4.8296 4.9545 4.9566 5.5544 5.5544 5.5713 5.6137 5.6748 5.6748 5.8985 5.8985 6.0515 6.0515 6.2025 6.2204 6.5146 6.5146 6.8431 6.8431 6.9196 6.9715 7.9546 7.9546 8.1279 8.1368 8.2427 8.2427 8.5126 8.5126 9.0491 9.0547 9.1163 9.1163 9.5002 9.5002 9.6133 9.6181 9.8435 9.8435 9.9808 9.9899 9.9907 9.9907 10.2104 10.2104 k = 0.0000 0.0000 0.9800 ( 7846 PWs) bands (ev): 0.2350 0.2350 0.2440 0.2440 4.3326 4.3326 4.8287 4.8287 4.9551 4.9564 5.5632 5.5632 5.5774 5.6087 5.6658 5.6658 5.8936 5.8936 6.0537 6.0537 6.2016 6.2149 6.5441 6.5441 6.8734 6.8734 6.9506 6.9902 7.9262 7.9262 8.1103 8.1174 8.2293 8.2293 8.4875 8.4875 9.0596 9.0639 9.1308 9.1308 9.5042 9.5042 9.6209 9.6235 9.8736 9.8736 9.9818 9.9818 10.0157 10.0227 10.1660 10.1660 k = 0.0000 0.0000 1.0045 ( 7852 PWs) bands (ev): 0.2419 0.2419 0.2566 0.2566 4.3085 4.3085 4.8281 4.8281 4.9556 4.9562 5.5682 5.5682 5.5831 5.6037 5.6601 5.6601 5.8903 5.8903 6.0554 6.0554 6.2015 6.2104 6.5658 6.5658 6.8974 6.8974 6.9753 7.0022 7.9034 7.9034 8.0977 8.1027 8.2191 8.2191 8.4699 8.4699 9.0674 9.0703 9.1414 9.1414 9.5060 9.5060 9.6254 9.6266 9.9040 9.9040 9.9752 9.9752 10.0519 10.0571 10.1264 10.1264 k = 0.0000 0.0000 1.0290 ( 7840 PWs) bands (ev): 0.2450 0.2450 0.2652 0.2652 4.2939 4.2939 4.8277 4.8277 4.9558 4.9561 5.5706 5.5706 5.5884 5.5987 5.6571 5.6571 5.8884 5.8884 6.0564 6.0564 6.2024 6.2068 6.5792 6.5792 6.9130 6.9130 6.9932 7.0068 7.8884 7.8884 8.0905 8.0931 8.2127 8.2127 8.4596 8.4596 9.0724 9.0739 9.1479 9.1479 9.5068 9.5068 9.6278 9.6282 9.9299 9.9299 9.9707 9.9707 10.0860 10.0892 10.0959 10.0959 k = 0.0000 0.0000 1.0535 ( 7828 PWs) bands (ev): 0.2459 0.2459 0.2682 0.2682 4.2890 4.2890 4.8276 4.8276 4.9560 4.9560 5.5712 5.5712 5.5936 5.5936 5.6563 5.6563 5.8878 5.8878 6.0567 6.0567 6.2041 6.2041 6.5837 6.5837 6.9184 6.9184 7.0038 7.0038 7.8832 7.8832 8.0890 8.0890 8.2105 8.2105 8.4562 8.4562 9.0746 9.0746 9.1501 9.1501 9.5070 9.5070 9.6286 9.6286 9.9415 9.9415 9.9686 9.9686 10.0833 10.0833 10.1049 10.1049 k = 0.0000 0.0000 1.0535 ( 7828 PWs) bands (ev): 0.2459 0.2459 0.2682 0.2682 4.2890 4.2890 4.8276 4.8276 4.9560 4.9560 5.5712 5.5712 5.5936 5.5936 5.6563 5.6563 5.8878 5.8878 6.0567 6.0567 6.2041 6.2041 6.5837 6.5837 6.9184 6.9184 7.0038 7.0038 7.8832 7.8832 8.0890 8.0890 8.2105 8.2105 8.4562 8.4562 9.0746 9.0746 9.1501 9.1501 9.5070 9.5070 9.6286 9.6286 9.9415 9.9415 9.9686 9.9686 10.0833 10.0833 10.1049 10.1049 k = 0.0208 0.0120 1.0535 ( 7836 PWs) bands (ev): 0.2459 0.2459 0.2682 0.2682 4.2897 4.2897 4.8281 4.8281 4.9563 4.9564 5.5673 5.5674 5.5956 5.5958 5.6557 5.6559 5.8866 5.8866 6.0586 6.0587 6.2036 6.2036 6.5832 6.5832 6.9176 6.9176 7.0028 7.0028 7.8848 7.8848 8.0906 8.0906 8.2115 8.2115 8.4569 8.4569 9.0737 9.0737 9.1488 9.1488 9.5036 9.5038 9.6228 9.6230 9.9161 9.9182 9.9841 9.9879 10.0895 10.0899 10.1053 10.1069 k = 0.0417 0.0241 1.0535 ( 7848 PWs) bands (ev): 0.2459 0.2459 0.2683 0.2683 4.2919 4.2919 4.8293 4.8293 4.9573 4.9575 5.5580 5.5585 5.5985 5.5995 5.6543 5.6552 5.8831 5.8832 6.0640 6.0646 6.2019 6.2024 6.5817 6.5819 6.9150 6.9151 6.9997 6.9998 7.8893 7.8895 8.0951 8.0955 8.2142 8.2145 8.4590 8.4590 9.0708 9.0710 9.1450 9.1451 9.4935 9.4948 9.6062 9.6077 9.8784 9.8852 9.9855 10.0017 10.1044 10.1096 10.1168 10.1224 k = 0.0625 0.0361 1.0535 ( 7856 PWs) bands (ev): 0.2458 0.2458 0.2684 0.2684 4.2956 4.2957 4.8313 4.8314 4.9589 4.9593 5.5459 5.5469 5.5992 5.6017 5.6526 5.6556 5.8778 5.8783 6.0720 6.0739 6.1991 6.2008 6.5790 6.5797 6.9107 6.9109 6.9945 6.9949 7.8967 7.8971 8.1025 8.1037 8.2186 8.2196 8.4625 8.4626 9.0654 9.0661 9.1393 9.1398 9.4771 9.4815 9.5810 9.5856 9.8396 9.8518 9.9633 9.9898 10.1321 10.1395 10.1465 10.1564 k = 0.0833 0.0481 1.0535 ( 7854 PWs) bands (ev): 0.2456 0.2457 0.2685 0.2686 4.3007 4.3009 4.8340 4.8343 4.9609 4.9620 5.5315 5.5329 5.5964 5.6007 5.6516 5.6579 5.8710 5.8730 6.0819 6.0858 6.1951 6.1992 6.5753 6.5768 6.9047 6.9053 6.9872 6.9882 7.9067 7.9076 8.1125 8.1153 8.2245 8.2269 8.4672 8.4675 9.0569 9.0584 9.1326 9.1337 9.4556 9.4653 9.5497 9.5598 9.8013 9.8184 9.9292 9.9603 10.1724 10.1752 10.1863 10.2016 k = 0.1042 0.0601 1.0535 ( 7852 PWs) bands (ev): 0.2455 0.2456 0.2687 0.2688 4.3073 4.3076 4.8374 4.8380 4.9633 4.9655 5.5148 5.5167 5.5906 5.5960 5.6517 5.6623 5.8630 5.8683 6.0929 6.0994 6.1904 6.1981 6.5704 6.5731 6.8971 6.8982 6.9779 6.9797 7.9189 7.9206 8.1249 8.1303 8.2317 8.2363 8.4732 8.4737 9.0450 9.0476 9.1260 9.1278 9.4302 9.4477 9.5145 9.5326 9.7638 9.7844 9.8908 9.9228 10.2146 10.2182 10.2325 10.2520 k = 0.1250 0.0722 1.0535 ( 7852 PWs) bands (ev): 0.2453 0.2456 0.2688 0.2691 4.3152 4.3158 4.8415 4.8424 4.9659 4.9698 5.4958 5.4980 5.5829 5.5882 5.6523 5.6683 5.8536 5.8649 6.1046 6.1140 6.1851 6.1980 6.5645 6.5689 6.8879 6.8899 6.9665 6.9696 7.9330 7.9357 8.1394 8.1485 8.2401 8.2479 8.4802 8.4812 9.0295 9.0333 9.1203 9.1226 9.4020 9.4302 9.4770 9.5058 9.7272 9.7490 9.8518 9.8815 10.2561 10.2661 10.2827 10.3052 k = 0.1458 0.0842 1.0535 ( 7852 PWs) bands (ev): 0.2451 0.2455 0.2690 0.2694 4.3246 4.3254 4.8462 4.8476 4.9687 4.9747 5.4743 5.4771 5.5742 5.5786 5.6525 5.6755 5.8429 5.8636 6.1164 6.1288 6.1800 6.1993 6.5575 6.5640 6.8771 6.8803 6.9533 6.9580 7.9485 7.9526 8.1558 8.1699 8.2496 8.2617 8.4881 8.4898 9.0108 9.0159 9.1159 9.1183 9.3722 9.4136 9.4385 9.4807 9.6915 9.7119 9.8138 9.8380 10.2984 10.3136 10.3357 10.3599 k = 0.1667 0.0962 1.0535 ( 7846 PWs) bands (ev): 0.2448 0.2454 0.2692 0.2698 4.3352 4.3365 4.8514 4.8534 4.9714 4.9804 5.4501 5.4542 5.5652 5.5681 5.6516 5.6834 5.8309 5.8644 6.1283 6.1425 6.1761 6.2023 6.5496 6.5585 6.8649 6.8697 6.9384 6.9450 7.9650 7.9706 8.1739 8.1941 8.2603 8.2777 8.4967 8.4994 8.9896 8.9959 9.1127 9.1145 9.3417 9.3986 9.4000 9.4581 9.6567 9.6730 9.7774 9.7933 10.3408 10.3592 10.3910 10.4153 k = 0.1875 0.1083 1.0535 ( 7842 PWs) bands (ev): 0.2446 0.2453 0.2694 0.2701 4.3472 4.3490 4.8570 4.8598 4.9739 4.9867 5.4235 5.4296 5.5562 5.5575 5.6492 5.6918 5.8176 5.8675 6.1398 6.1520 6.1766 6.2073 6.5409 6.5524 6.8513 6.8583 6.9219 6.9309 7.9819 7.9891 8.1934 8.2207 8.2724 8.2959 8.5058 8.5098 8.9665 8.9741 9.1105 9.1110 9.3113 9.3613 9.3864 9.4383 9.6230 9.6331 9.7423 9.7479 10.3828 10.4026 10.4480 10.4705 k = 0.2083 0.1203 1.0535 ( 7842 PWs) bands (ev): 0.2444 0.2453 0.2695 0.2705 4.3603 4.3628 4.8631 4.8667 4.9760 4.9934 5.3947 5.4040 5.5472 5.5474 5.6453 5.7004 5.8032 5.8725 6.1510 6.1543 6.1848 6.2144 6.5315 6.5458 6.8363 6.8461 6.9043 6.9159 7.9987 8.0076 8.2141 8.2485 8.2868 8.3165 8.5150 8.5207 8.9423 8.9513 9.1074 9.1092 9.2818 9.3239 9.3763 9.4214 9.5904 9.5934 9.7021 9.7080 10.4239 10.4441 10.5057 10.5253 k = 0.2292 0.1323 1.0535 ( 7838 PWs) bands (ev): 0.2441 0.2452 0.2697 0.2708 4.3747 4.3778 4.8694 4.8739 4.9775 5.0006 5.3642 5.3777 5.5375 5.5388 5.6399 5.7087 5.7885 5.8787 6.1535 6.1617 6.1969 6.2234 6.5215 6.5386 6.8201 6.8333 6.8857 6.9004 8.0151 8.0254 8.2358 8.2747 8.3062 8.3393 8.5242 8.5319 8.9173 8.9281 9.1035 9.1087 9.2539 9.2878 9.3684 9.4068 9.5553 9.5594 9.6562 9.6739 10.4638 10.4837 10.5628 10.5791 k = 0.2500 0.1443 1.0535 ( 7832 PWs) bands (ev): 0.2439 0.2452 0.2699 0.2711 4.3901 4.3941 4.8760 4.8814 4.9782 5.0079 5.3323 5.3513 5.5286 5.5306 5.6334 5.7157 5.7746 5.8854 6.1534 6.1720 6.2096 6.2344 6.5110 6.5308 6.8028 6.8199 6.8666 6.8846 8.0305 8.0418 8.2585 8.2959 8.3338 8.3645 8.5330 8.5432 8.8921 8.9049 9.0987 9.1087 9.2281 9.2533 9.3618 9.3930 9.5212 9.5305 9.6107 9.6394 10.5021 10.5213 10.6184 10.6316 k = 0.2708 0.1564 1.0535 ( 7830 PWs) bands (ev): 0.2438 0.2451 0.2700 0.2714 4.4066 4.4115 4.8826 4.8890 4.9778 5.0153 5.2997 5.3254 5.5205 5.5229 5.6262 5.7183 5.7647 5.8919 6.1553 6.1819 6.2217 6.2468 6.5003 6.5226 6.7843 6.8058 6.8476 6.8690 8.0447 8.0566 8.2817 8.3135 8.3676 8.3919 8.5413 8.5545 8.8670 8.8823 9.0928 9.1093 9.2049 9.2208 9.3548 9.3775 9.4941 9.5049 9.5664 9.6045 10.5385 10.5567 10.6717 10.6824 k = 0.2917 0.1684 1.0535 ( 7842 PWs) bands (ev): 0.2436 0.2451 0.2702 0.2717 4.4239 4.4298 4.8891 4.8964 4.9763 5.0223 5.2671 5.3004 5.5133 5.5157 5.6184 5.7124 5.7634 5.8973 6.1600 6.1915 6.2329 6.2606 6.4893 6.5139 6.7650 6.7908 6.8295 6.8537 8.0573 8.0695 8.3054 8.3303 8.4046 8.4210 8.5490 8.5658 8.8424 8.8607 9.0854 9.1103 9.1847 9.1904 9.3444 9.3573 9.4770 9.4846 9.5243 9.5690 10.5725 10.5895 10.7223 10.7312 k = 0.3125 0.1804 1.0535 ( 7838 PWs) bands (ev): 0.2435 0.2450 0.2704 0.2719 4.4419 4.4488 4.8953 4.9035 4.9735 5.0288 5.2352 5.2768 5.5069 5.5091 5.6105 5.6995 5.7693 5.9012 6.1677 6.2008 6.2430 6.2752 6.4783 6.5048 6.7450 6.7744 6.8132 6.8391 8.0683 8.0802 8.3292 8.3474 8.4428 8.4513 8.5559 8.5774 8.8188 8.8408 9.0764 9.1116 9.1624 9.1673 9.3269 9.3323 9.4690 9.4701 9.4885 9.5333 10.6039 10.6195 10.7699 10.7775 k = 0.3333 0.1925 1.0535 ( 7826 PWs) bands (ev): 0.2434 0.2449 0.2706 0.2721 4.4604 4.4683 4.9011 4.9098 4.9696 5.0339 5.2051 5.2549 5.5015 5.5031 5.6027 5.6837 5.7784 5.9033 6.1786 6.2098 6.2520 6.2905 6.4671 6.4955 6.7248 6.7565 6.7992 6.8254 8.0776 8.0888 8.3528 8.3651 8.4809 8.4814 8.5623 8.5898 8.7968 8.8233 9.0662 9.1126 9.1376 9.1519 9.3005 9.3049 9.4429 9.4702 9.4755 9.4983 10.6323 10.6464 10.8143 10.8209 k = 0.3542 0.2045 1.0535 ( 7826 PWs) bands (ev): 0.2434 0.2449 0.2707 0.2722 4.4791 4.4879 4.9062 4.9146 4.9653 5.0368 5.1782 5.2352 5.4970 5.4979 5.5953 5.6672 5.7889 5.9033 6.1924 6.2185 6.2598 6.3061 6.4560 6.4860 6.7048 6.7376 6.7877 6.8127 8.0853 8.0956 8.3760 8.3832 8.5093 8.5171 8.5684 8.6039 8.7775 8.8094 9.0555 9.1077 9.1216 9.1367 9.2663 9.2781 9.4124 9.4575 9.4782 9.4816 10.6577 10.6701 10.8553 10.8612 k = 0.3750 0.2165 1.0535 ( 7834 PWs) bands (ev): 0.2434 0.2448 0.2709 0.2723 4.4977 4.5073 4.9102 4.9169 4.9619 5.0360 5.1565 5.2176 5.4933 5.4935 5.5888 5.6510 5.7999 5.9015 6.2083 6.2267 6.2666 6.3216 6.4448 6.4764 6.6857 6.7183 6.7784 6.8012 8.0915 8.1006 8.3984 8.4017 8.5324 8.5475 8.5760 8.6198 8.7633 8.8009 9.0450 9.0903 9.1198 9.1205 9.2269 9.2545 9.3852 9.4244 9.4862 9.4891 10.6798 10.6904 10.8925 10.8978 k = 0.3958 0.2285 1.0535 ( 7840 PWs) bands (ev): 0.2434 0.2447 0.2711 0.2724 4.5158 4.5257 4.9128 4.9158 4.9606 5.0304 5.1420 5.2022 5.4900 5.4904 5.5833 5.6357 5.8110 5.8980 6.2254 6.2345 6.2729 6.3365 6.4336 6.4668 6.6682 6.6993 6.7711 6.7910 8.0964 8.1042 8.4196 8.4201 8.5495 8.5649 8.5894 8.6340 8.7590 8.8003 9.0353 9.0730 9.0994 9.1199 9.1869 9.2354 9.3617 9.3919 9.4965 9.4993 10.6985 10.7073 10.9255 10.9303 k = 0.4167 0.2406 1.0535 ( 7844 PWs) bands (ev): 0.2435 0.2446 0.2713 0.2724 4.5328 4.5424 4.9118 4.9136 4.9619 5.0203 5.1351 5.1887 5.4873 5.4881 5.5792 5.6216 5.8220 5.8931 6.2417 6.2418 6.2798 6.3498 6.4227 6.4573 6.6532 6.6814 6.7656 6.7821 8.1002 8.1066 8.4380 8.4391 8.5611 8.5715 8.6039 8.6399 8.7705 8.8104 9.0264 9.0580 9.0753 9.1067 9.1586 9.2209 9.3419 9.3623 9.5071 9.5096 10.7139 10.7209 10.9539 10.9581 k = 0.4375 0.2526 1.0535 ( 7848 PWs) bands (ev): 0.2436 0.2444 0.2715 0.2723 4.5480 4.5565 4.9067 4.9123 4.9651 5.0081 5.1343 5.1770 5.4854 5.4864 5.5769 5.6090 5.8329 5.8869 6.2481 6.2543 6.2901 6.3598 6.4133 6.4479 6.6417 6.6651 6.7620 6.7746 8.1031 8.1080 8.4545 8.4563 8.5689 8.5748 8.6116 8.6361 8.7981 8.8313 9.0165 9.0455 9.0499 9.0701 9.1542 9.2097 9.3257 9.3374 9.5168 9.5188 10.7259 10.7311 10.9771 10.9806 k = 0.4583 0.2646 1.0535 ( 7864 PWs) bands (ev): 0.2437 0.2443 0.2716 0.2722 4.5605 4.5670 4.9027 4.9092 4.9692 4.9966 5.1373 5.1666 5.4842 5.4852 5.5766 5.5982 5.8434 5.8797 6.2535 6.2605 6.3052 6.3623 6.4091 6.4386 6.6343 6.6513 6.7600 6.7686 8.1053 8.1086 8.4684 8.4701 8.5741 8.5769 8.6133 8.6275 8.8359 8.8605 8.9980 9.0226 9.0321 9.0375 9.1599 9.1998 9.3134 9.3186 9.5245 9.5259 10.7347 10.7381 10.9946 10.9971 k = 0.4792 0.2766 1.0535 ( 7876 PWs) bands (ev): 0.2438 0.2441 0.2718 0.2721 4.5694 4.5729 4.9009 4.9053 4.9741 4.9872 5.1426 5.1575 5.4837 5.4843 5.5786 5.5894 5.8534 5.8717 6.2579 6.2621 6.3228 6.3546 6.4125 6.4293 6.6317 6.6406 6.7597 6.7641 8.1069 8.1086 8.4782 8.4792 8.5773 8.5782 8.6129 8.6191 8.8788 8.8940 8.9679 8.9759 9.0264 9.0302 9.1689 9.1898 9.3056 9.3072 9.5296 9.5303 10.7402 10.7420 11.0057 11.0070 k = 0.5000 0.2887 1.0535 ( 7872 PWs) bands (ev): 0.2440 0.2440 0.2720 0.2720 4.5737 4.5737 4.9020 4.9020 4.9799 4.9799 5.1495 5.1495 5.4838 5.4838 5.5828 5.5828 5.8628 5.8628 6.2609 6.2609 6.3401 6.3401 6.4203 6.4203 6.6339 6.6339 6.7611 6.7611 8.1080 8.1080 8.4821 8.4821 8.5786 8.5786 8.6140 8.6140 8.9181 8.9181 8.9399 8.9399 9.0265 9.0265 9.1792 9.1792 9.3031 9.3031 9.5316 9.5316 10.7427 10.7427 11.0099 11.0099 k = 0.5000 0.2887 1.0535 ( 7872 PWs) bands (ev): 0.2440 0.2440 0.2720 0.2720 4.5737 4.5737 4.9020 4.9020 4.9799 4.9799 5.1495 5.1495 5.4838 5.4838 5.5828 5.5828 5.8628 5.8628 6.2609 6.2609 6.3401 6.3401 6.4203 6.4203 6.6339 6.6339 6.7611 6.7611 8.1080 8.1080 8.4821 8.4821 8.5786 8.5786 8.6140 8.6140 8.9181 8.9181 8.9399 8.9399 9.0265 9.0265 9.1792 9.1792 9.3031 9.3031 9.5316 9.5316 10.7427 10.7427 11.0099 11.0099 k = 0.4881 0.3093 1.0535 ( 7866 PWs) bands (ev): 0.2441 0.2441 0.2719 0.2719 4.5746 4.5746 4.9018 4.9018 4.9792 4.9792 5.1496 5.1496 5.4837 5.4837 5.5831 5.5831 5.8627 5.8627 6.2611 6.2611 6.3402 6.3402 6.4202 6.4202 6.6330 6.6330 6.7609 6.7609 8.1055 8.1055 8.4832 8.4832 8.5833 8.5833 8.6157 8.6157 8.9172 8.9172 8.9399 8.9399 9.0257 9.0257 9.1780 9.1780 9.3022 9.3022 9.5304 9.5304 10.7436 10.7436 11.0087 11.0087 k = 0.4762 0.3299 1.0535 ( 7854 PWs) bands (ev): 0.2444 0.2444 0.2716 0.2716 4.5773 4.5773 4.9012 4.9012 4.9770 4.9770 5.1499 5.1499 5.4834 5.4834 5.5838 5.5838 5.8623 5.8623 6.2615 6.2615 6.3404 6.3404 6.4199 6.4199 6.6303 6.6303 6.7602 6.7602 8.0983 8.0983 8.4865 8.4865 8.5969 8.5969 8.6207 8.6207 8.9145 8.9145 8.9397 8.9397 9.0235 9.0235 9.1743 9.1743 9.2995 9.2995 9.5269 9.5269 10.7465 10.7465 11.0053 11.0053 k = 0.4643 0.3505 1.0535 ( 7850 PWs) bands (ev): 0.2448 0.2448 0.2712 0.2712 4.5817 4.5817 4.8998 4.8998 4.9735 4.9735 5.1504 5.1504 5.4828 5.4828 5.5849 5.5849 5.8617 5.8617 6.2622 6.2622 6.3407 6.3407 6.4195 6.4195 6.6260 6.6260 6.7591 6.7591 8.0875 8.0875 8.4917 8.4917 8.6183 8.6183 8.6289 8.6289 8.9105 8.9105 8.9393 8.9393 9.0199 9.0199 9.1680 9.1680 9.2951 9.2951 9.5211 9.5211 10.7511 10.7511 10.9997 10.9997 k = 0.4524 0.3712 1.0535 ( 7846 PWs) bands (ev): 0.2454 0.2454 0.2705 0.2705 4.5880 4.5880 4.8976 4.8976 4.9692 4.9692 5.1511 5.1511 5.4821 5.4821 5.5864 5.5864 5.8608 5.8608 6.2632 6.2632 6.3412 6.3412 6.4192 6.4192 6.6201 6.6201 6.7577 6.7577 8.0744 8.0744 8.4985 8.4985 8.6396 8.6396 8.6468 8.6468 8.9052 8.9052 8.9383 8.9383 9.0151 9.0151 9.1593 9.1593 9.2893 9.2893 9.5134 9.5134 10.7576 10.7576 10.9922 10.9922 k = 0.4405 0.3918 1.0535 ( 7850 PWs) bands (ev): 0.2462 0.2462 0.2697 0.2697 4.5960 4.5960 4.8939 4.8939 4.9645 4.9645 5.1519 5.1519 5.4813 5.4813 5.5882 5.5882 5.8596 5.8596 6.2644 6.2644 6.3418 6.3418 6.4189 6.4189 6.6127 6.6127 6.7559 6.7559 8.0603 8.0603 8.5067 8.5067 8.6539 8.6539 8.6790 8.6790 8.8991 8.8991 8.9369 8.9369 9.0095 9.0095 9.1481 9.1481 9.2821 9.2821 9.5038 9.5038 10.7657 10.7657 10.9829 10.9829 k = 0.4286 0.4124 1.0535 ( 7846 PWs) bands (ev): 0.2472 0.2472 0.2688 0.2688 4.6056 4.6056 4.8883 4.8883 4.9601 4.9601 5.1528 5.1528 5.4803 5.4803 5.5902 5.5902 5.8582 5.8582 6.2659 6.2659 6.3426 6.3426 6.4189 6.4189 6.6041 6.6041 6.7538 6.7538 8.0462 8.0462 8.5160 8.5160 8.6706 8.6706 8.7143 8.7143 8.8924 8.8924 8.9349 8.9349 9.0032 9.0032 9.1345 9.1345 9.2739 9.2739 9.4928 9.4928 10.7753 10.7753 10.9721 10.9721 k = 0.4167 0.4330 1.0535 ( 7856 PWs) bands (ev): 0.2482 0.2482 0.2677 0.2677 4.6169 4.6169 4.8803 4.8803 4.9564 4.9564 5.1537 5.1537 5.4792 5.4792 5.5922 5.5922 5.8567 5.8567 6.2675 6.2675 6.3436 6.3436 6.4194 6.4194 6.5945 6.5945 6.7516 6.7516 8.0329 8.0329 8.5262 8.5262 8.6895 8.6895 8.7507 8.7507 8.8854 8.8854 8.9323 8.9323 8.9969 8.9969 9.1187 9.1187 9.2649 9.2649 9.4808 9.4808 10.7861 10.7861 10.9602 10.9602 k = 0.4048 0.4536 1.0535 ( 7852 PWs) bands (ev): 0.2494 0.2494 0.2665 0.2665 4.6297 4.6297 4.8698 4.8698 4.9539 4.9539 5.1546 5.1546 5.4781 5.4781 5.5942 5.5942 5.8550 5.8550 6.2693 6.2693 6.3448 6.3448 6.4204 6.4204 6.5841 6.5841 6.7492 6.7492 8.0208 8.0208 8.5369 8.5369 8.7103 8.7103 8.7866 8.7866 8.8785 8.8785 8.9292 8.9292 8.9907 8.9907 9.1009 9.1009 9.2555 9.2555 9.4683 9.4683 10.7981 10.7981 10.9475 10.9475 k = 0.3929 0.4743 1.0535 ( 7852 PWs) bands (ev): 0.2507 0.2507 0.2652 0.2652 4.6438 4.6438 4.8569 4.8569 4.9524 4.9524 5.1554 5.1554 5.4771 5.4771 5.5960 5.5960 5.8532 5.8532 6.2712 6.2712 6.3461 6.3461 6.4220 6.4220 6.5733 6.5733 6.7469 6.7469 8.0105 8.0105 8.5476 8.5476 8.7326 8.7326 8.8198 8.8198 8.8725 8.8725 8.9258 8.9258 8.9850 8.9850 9.0816 9.0816 9.2460 9.2460 9.4561 9.4561 10.8108 10.8108 10.9345 10.9345 k = 0.3810 0.4949 1.0535 ( 7860 PWs) bands (ev): 0.2521 0.2521 0.2639 0.2639 4.6590 4.6590 4.8422 4.8422 4.9518 4.9518 5.1561 5.1561 5.4761 5.4761 5.5975 5.5975 5.8516 5.8516 6.2730 6.2730 6.3474 6.3474 6.4244 6.4244 6.5625 6.5625 6.7448 6.7448 8.0019 8.0019 8.5579 8.5579 8.7557 8.7557 8.8453 8.8453 8.8708 8.8708 8.9226 8.9226 8.9801 8.9801 9.0613 9.0613 9.2369 9.2369 9.4447 9.4447 10.8240 10.8240 10.9215 10.9215 k = 0.3690 0.5155 1.0535 ( 7860 PWs) bands (ev): 0.2535 0.2535 0.2624 0.2624 4.6748 4.6748 4.8264 4.8264 4.9517 4.9517 5.1567 5.1567 5.4753 5.4753 5.5987 5.5987 5.8502 5.8502 6.2747 6.2747 6.3488 6.3488 6.4272 6.4272 6.5524 6.5524 6.7429 6.7429 7.9953 7.9953 8.5670 8.5670 8.7789 8.7789 8.8515 8.8515 8.8821 8.8821 8.9217 8.9217 8.9759 8.9759 9.0407 9.0407 9.2288 9.2288 9.4350 9.4350 10.8370 10.8370 10.9090 10.9090 k = 0.3571 0.5361 1.0535 ( 7856 PWs) bands (ev): 0.2550 0.2550 0.2610 0.2610 4.6903 4.6903 4.8107 4.8107 4.9519 4.9519 5.1571 5.1571 5.4746 5.4746 5.5994 5.5994 5.8492 5.8492 6.2761 6.2761 6.3500 6.3500 6.4301 6.4301 6.5437 6.5437 6.7414 6.7414 7.9906 7.9906 8.5743 8.5743 8.8007 8.8007 8.8489 8.8489 8.8908 8.8908 8.9280 8.9280 8.9720 8.9720 9.0213 9.0213 9.2224 9.2224 9.4277 9.4277 10.8494 10.8494 10.8974 10.8974 k = 0.3452 0.5567 1.0535 ( 7868 PWs) bands (ev): 0.2565 0.2565 0.2595 0.2595 4.7032 4.7032 4.7976 4.7976 4.9521 4.9521 5.1573 5.1573 5.4742 5.4742 5.5998 5.5998 5.8485 5.8485 6.2770 6.2770 6.3510 6.3510 6.4324 6.4324 6.5375 6.5375 6.7404 6.7404 7.9879 7.9879 8.5790 8.5790 8.8174 8.8174 8.8476 8.8476 8.8895 8.8895 8.9408 8.9408 8.9667 8.9667 9.0062 9.0062 9.2182 9.2182 9.4232 9.4232 10.8599 10.8599 10.8878 10.8878 k = 0.3333 0.5774 1.0535 ( 7842 PWs) bands (ev): 0.2578 0.2578 0.2582 0.2582 4.7088 4.7088 4.7919 4.7919 4.9523 4.9523 5.1573 5.1573 5.4741 5.4741 5.5998 5.5998 5.8483 5.8483 6.2773 6.2773 6.3513 6.3513 6.4333 6.4333 6.5353 6.5353 6.7400 6.7400 7.9870 7.9870 8.5807 8.5807 8.8230 8.8230 8.8494 8.8494 8.8866 8.8866 8.9508 8.9508 8.9601 8.9601 9.0005 9.0005 9.2167 9.2167 9.4218 9.4218 10.8647 10.8647 10.8834 10.8834 k = 0.3333 0.5774 1.0535 ( 7842 PWs) bands (ev): 0.2578 0.2578 0.2582 0.2582 4.7088 4.7088 4.7919 4.7919 4.9523 4.9523 5.1573 5.1573 5.4741 5.4741 5.5998 5.5998 5.8483 5.8483 6.2773 6.2773 6.3513 6.3513 6.4333 6.4333 6.5353 6.5353 6.7400 6.7400 7.9870 7.9870 8.5807 8.5807 8.8230 8.8230 8.8494 8.8494 8.8866 8.8866 8.9508 8.9508 8.9601 8.9601 9.0005 9.0005 9.2167 9.2167 9.4218 9.4218 10.8647 10.8647 10.8834 10.8834 k = 0.3210 0.5560 1.0535 ( 7866 PWs) bands (ev): 0.2565 0.2565 0.2595 0.2595 4.7024 4.7024 4.7985 4.7985 4.9521 4.9521 5.1573 5.1573 5.4742 5.4742 5.5998 5.5998 5.8485 5.8485 6.2769 6.2769 6.3508 6.3508 6.4323 6.4323 6.5379 6.5379 6.7405 6.7405 7.9879 7.9879 8.5788 8.5788 8.8198 8.8198 8.8421 8.8421 8.8919 8.8919 8.9395 8.9395 8.9691 8.9691 9.0060 9.0060 9.2184 9.2184 9.4231 9.4231 10.8607 10.8607 10.8866 10.8866 k = 0.3086 0.5346 1.0535 ( 7862 PWs) bands (ev): 0.2550 0.2550 0.2610 0.2610 4.6863 4.6863 4.8149 4.8149 4.9514 4.9514 5.1573 5.1573 5.4747 5.4747 5.6000 5.6000 5.8490 5.8490 6.2755 6.2755 6.3486 6.3486 6.4302 6.4302 6.5458 6.5458 6.7418 6.7418 7.9905 7.9905 8.5729 8.5729 8.8119 8.8119 8.8236 8.8236 8.9003 8.9003 8.9258 8.9258 8.9809 8.9809 9.0206 9.0206 9.2238 9.2238 9.4265 9.4265 10.8541 10.8541 10.8907 10.8907 k = 0.2963 0.5132 1.0535 ( 7862 PWs) bands (ev): 0.2536 0.2536 0.2624 0.2624 4.6655 4.6655 4.8362 4.8362 4.9502 4.9502 5.1574 5.1574 5.4756 5.4756 5.6006 5.6006 5.8497 5.8497 6.2730 6.2730 6.3444 6.3444 6.4283 6.4283 6.5580 6.5580 6.7441 6.7441 7.9946 7.9946 8.5632 8.5632 8.7901 8.7901 8.8111 8.8111 8.8929 8.8929 8.9267 8.9267 8.9934 8.9934 9.0417 9.0417 9.2333 9.2333 9.4310 9.4310 10.8475 10.8475 10.8917 10.8917 k = 0.2840 0.4918 1.0535 ( 7858 PWs) bands (ev): 0.2523 0.2523 0.2637 0.2637 4.6426 4.6426 4.8595 4.8595 4.9484 4.9484 5.1580 5.1580 5.4768 5.4768 5.6019 5.6019 5.8503 5.8503 6.2693 6.2693 6.3377 6.3377 6.4280 6.4280 6.5737 6.5737 6.7476 6.7476 8.0000 8.0000 8.5497 8.5497 8.7580 8.7580 8.8046 8.8046 8.8732 8.8732 8.9379 8.9379 9.0069 9.0069 9.0674 9.0674 9.2469 9.2469 9.4355 9.4355 10.8412 10.8412 10.8884 10.8884 k = 0.2716 0.4704 1.0535 ( 7850 PWs) bands (ev): 0.2510 0.2510 0.2649 0.2649 4.6187 4.6187 4.8833 4.8833 4.9461 4.9461 5.1594 5.1594 5.4784 5.4784 5.6041 5.6041 5.8507 5.8507 6.2643 6.2643 6.3288 6.3288 6.4300 6.4300 6.5920 6.5920 6.7522 6.7522 8.0064 8.0064 8.5328 8.5328 8.7220 8.7220 8.7993 8.7993 8.8506 8.8506 8.9509 8.9509 9.0213 9.0213 9.0962 9.0962 9.2648 9.2648 9.4394 9.4394 10.8348 10.8348 10.8801 10.8801 k = 0.2593 0.4491 1.0535 ( 7848 PWs) bands (ev): 0.2499 0.2499 0.2660 0.2660 4.5944 4.5944 4.9059 4.9059 4.9438 4.9438 5.1623 5.1623 5.4804 5.4804 5.6075 5.6075 5.8507 5.8507 6.2580 6.2580 6.3183 6.3183 6.4342 6.4342 6.6121 6.6121 6.7580 6.7580 8.0135 8.0135 8.5132 8.5132 8.6838 8.6838 8.7928 8.7928 8.8291 8.8291 8.9649 8.9649 9.0363 9.0363 9.1269 9.1269 9.2867 9.2867 9.4424 9.4424 10.8275 10.8275 10.8666 10.8666 k = 0.2469 0.4277 1.0535 ( 7852 PWs) bands (ev): 0.2489 0.2489 0.2670 0.2670 4.5701 4.5701 4.9232 4.9232 4.9446 4.9446 5.1672 5.1672 5.4830 5.4830 5.6120 5.6120 5.8502 5.8502 6.2505 6.2505 6.3069 6.3069 6.4403 6.4403 6.6336 6.6336 6.7652 6.7652 8.0209 8.0209 8.4912 8.4912 8.6442 8.6442 8.7784 8.7784 8.8163 8.8163 8.9800 8.9800 9.0516 9.0516 9.1589 9.1589 9.3121 9.3121 9.4445 9.4445 10.8187 10.8187 10.8477 10.8477 k = 0.2346 0.4063 1.0535 ( 7860 PWs) bands (ev): 0.2480 0.2480 0.2678 0.2678 4.5461 4.5461 4.9267 4.9267 4.9560 4.9560 5.1751 5.1751 5.4861 5.4861 5.6176 5.6176 5.8491 5.8491 6.2419 6.2419 6.2951 6.2951 6.4479 6.4479 6.6560 6.6560 6.7736 6.7736 8.0281 8.0281 8.4674 8.4674 8.6040 8.6040 8.7543 8.7543 8.8148 8.8148 8.9960 8.9960 9.0673 9.0673 9.1915 9.1915 9.3401 9.3401 9.4464 9.4464 10.8073 10.8073 10.8239 10.8239 k = 0.2222 0.3849 1.0535 ( 7864 PWs) bands (ev): 0.2472 0.2472 0.2685 0.2685 4.5225 4.5225 4.9228 4.9228 4.9708 4.9708 5.1867 5.1867 5.4899 5.4899 5.6242 5.6242 5.8475 5.8475 6.2325 6.2325 6.2832 6.2832 6.4566 6.4566 6.6788 6.6788 6.7835 6.7835 8.0347 8.0347 8.4425 8.4425 8.5636 8.5636 8.7265 8.7265 8.8194 8.8194 9.0124 9.0124 9.0837 9.0837 9.2242 9.2242 9.3695 9.3695 9.4497 9.4497 10.7909 10.7909 10.7972 10.7972 k = 0.2099 0.3635 1.0535 ( 7864 PWs) bands (ev): 0.2465 0.2465 0.2691 0.2691 4.4995 4.4995 4.9171 4.9171 4.9826 4.9826 5.2027 5.2027 5.4943 5.4943 5.6314 5.6314 5.8454 5.8454 6.2228 6.2228 6.2713 6.2713 6.4661 6.4661 6.7017 6.7017 6.7947 6.7947 8.0401 8.0401 8.4168 8.4168 8.5237 8.5237 8.6978 8.6978 8.8276 8.8276 9.0287 9.0287 9.1015 9.1015 9.2561 9.2561 9.3978 9.3978 9.4574 9.4574 10.7609 10.7609 10.7760 10.7760 k = 0.1975 0.3421 1.0535 ( 7870 PWs) bands (ev): 0.2460 0.2460 0.2695 0.2695 4.4773 4.4773 4.9105 4.9105 4.9907 4.9907 5.2230 5.2230 5.4995 5.4995 5.6391 5.6391 5.8429 5.8429 6.2130 6.2130 6.2595 6.2595 6.4761 6.4761 6.7242 6.7242 6.8073 6.8073 8.0437 8.0437 8.3909 8.3909 8.4848 8.4848 8.6693 8.6693 8.8388 8.8388 9.0440 9.0440 9.1212 9.1212 9.2861 9.2861 9.4208 9.4208 9.4748 9.4748 10.7247 10.7247 10.7530 10.7530 k = 0.1852 0.3208 1.0535 ( 7858 PWs) bands (ev): 0.2456 0.2456 0.2698 0.2698 4.4559 4.4559 4.9035 4.9035 4.9950 4.9950 5.2470 5.2470 5.5054 5.5054 5.6469 5.6469 5.8404 5.8404 6.2036 6.2036 6.2476 6.2476 6.4865 6.4865 6.7460 6.7460 6.8214 6.8214 8.0448 8.0448 8.3651 8.3651 8.4475 8.4475 8.6418 8.6418 8.8525 8.8525 9.0577 9.0577 9.1435 9.1435 9.3128 9.3128 9.4389 9.4389 9.5032 9.5032 10.6853 10.6853 10.7254 10.7254 k = 0.1728 0.2994 1.0535 ( 7846 PWs) bands (ev): 0.2453 0.2453 0.2700 0.2700 4.4355 4.4355 4.8961 4.8961 4.9965 4.9965 5.2738 5.2738 5.5120 5.5120 5.6542 5.6542 5.8382 5.8382 6.1949 6.1949 6.2357 6.2357 6.4969 6.4969 6.7667 6.7667 6.8368 6.8368 8.0431 8.0431 8.3395 8.3395 8.4125 8.4125 8.6157 8.6157 8.8684 8.8684 9.0693 9.0693 9.1686 9.1686 9.3346 9.3346 9.4584 9.4584 9.5379 9.5379 10.6435 10.6435 10.6930 10.6930 k = 0.1605 0.2780 1.0535 ( 7842 PWs) bands (ev): 0.2451 0.2451 0.2701 0.2701 4.4162 4.4162 4.8886 4.8886 4.9956 4.9956 5.3025 5.3025 5.5192 5.5192 5.6606 5.6606 5.8366 5.8366 6.1867 6.1867 6.2240 6.2240 6.5072 6.5072 6.7862 6.7862 6.8533 6.8533 8.0380 8.0380 8.3141 8.3141 8.3803 8.3803 8.5914 8.5914 8.8864 8.8864 9.0790 9.0790 9.1963 9.1963 9.3516 9.3516 9.4832 9.4832 9.5754 9.5754 10.5997 10.5997 10.6559 10.6559 k = 0.1481 0.2566 1.0535 ( 7842 PWs) bands (ev): 0.2450 0.2450 0.2701 0.2701 4.3981 4.3981 4.8812 4.8812 4.9932 4.9932 5.3321 5.3321 5.5272 5.5272 5.6657 5.6657 5.8359 5.8359 6.1791 6.1791 6.2127 6.2127 6.5172 6.5172 6.8044 6.8044 6.8706 6.8706 8.0295 8.0295 8.2885 8.2885 8.3517 8.3517 8.5693 8.5693 8.9059 8.9059 9.0871 9.0871 9.2261 9.2261 9.3655 9.3655 9.5131 9.5131 9.6144 9.6144 10.5545 10.5545 10.6143 10.6143 k = 0.1358 0.2352 1.0535 ( 7840 PWs) bands (ev): 0.2449 0.2449 0.2700 0.2700 4.3812 4.3812 4.8738 4.8738 4.9898 4.9898 5.3620 5.3620 5.5357 5.5357 5.6691 5.6691 5.8365 5.8365 6.1713 6.1713 6.2027 6.2027 6.5269 6.5269 6.8213 6.8213 6.8882 6.8882 8.0179 8.0179 8.2627 8.2627 8.3269 8.3269 8.5494 8.5494 8.9267 8.9267 9.0938 9.0938 9.2574 9.2574 9.3789 9.3789 9.5467 9.5467 9.6543 9.6543 10.5082 10.5082 10.5686 10.5686 k = 0.1235 0.2138 1.0535 ( 7854 PWs) bands (ev): 0.2449 0.2449 0.2699 0.2699 4.3655 4.3655 4.8667 4.8667 4.9857 4.9857 5.3915 5.3915 5.5449 5.5449 5.6706 5.6706 5.8385 5.8385 6.1623 6.1623 6.1951 6.1951 6.5360 6.5360 6.8369 6.8369 6.9057 6.9057 8.0036 8.0036 8.2371 8.2371 8.3057 8.3057 8.5319 8.5319 8.9482 8.9482 9.0996 9.0996 9.2895 9.2895 9.3937 9.3937 9.5825 9.5825 9.6948 9.6948 10.4611 10.4611 10.5194 10.5194 k = 0.1111 0.1925 1.0535 ( 7858 PWs) bands (ev): 0.2450 0.2450 0.2697 0.2697 4.3513 4.3513 4.8599 4.8599 4.9812 4.9812 5.4198 5.4198 5.5545 5.5545 5.6702 5.6702 5.8418 5.8418 6.1514 6.1514 6.1906 6.1906 6.5446 6.5446 6.8514 6.8514 6.9227 6.9227 7.9875 7.9875 8.2121 8.2121 8.2875 8.2875 8.5167 8.5167 8.9700 8.9700 9.1048 9.1048 9.3216 9.3216 9.4115 9.4115 9.6194 9.6194 9.7358 9.7358 10.4136 10.4136 10.4670 10.4670 k = 0.0988 0.1711 1.0535 ( 7850 PWs) bands (ev): 0.2451 0.2451 0.2695 0.2695 4.3384 4.3384 4.8536 4.8536 4.9768 4.9768 5.4466 5.4466 5.5644 5.5644 5.6683 5.6683 5.8463 5.8463 6.1389 6.1389 6.1890 6.1890 6.5524 6.5524 6.8646 6.8646 6.9386 6.9386 7.9704 7.9704 8.1883 8.1883 8.2717 8.2717 8.5035 8.5035 8.9913 8.9913 9.1096 9.1096 9.3528 9.3528 9.4331 9.4331 9.6568 9.6568 9.7773 9.7773 10.3659 10.3659 10.4123 10.4123 k = 0.0864 0.1497 1.0535 ( 7846 PWs) bands (ev): 0.2453 0.2453 0.2692 0.2692 4.3269 4.3269 4.8479 4.8479 4.9725 4.9725 5.4713 5.4713 5.5744 5.5744 5.6651 5.6651 5.8518 5.8518 6.1254 6.1254 6.1894 6.1894 6.5595 6.5595 6.8766 6.8766 6.9532 6.9532 7.9532 7.9532 8.1664 8.1664 8.2578 8.2578 8.4922 8.4922 9.0115 9.0115 9.1145 9.1145 9.3823 9.3823 9.4590 9.4590 9.6941 9.6941 9.8192 9.8192 10.3183 10.3183 10.3563 10.3563 k = 0.0741 0.1283 1.0535 ( 7840 PWs) bands (ev): 0.2454 0.2454 0.2690 0.2690 4.3169 4.3169 4.8427 4.8427 4.9684 4.9684 5.4936 5.4936 5.5839 5.5839 5.6614 5.6614 5.8580 5.8580 6.1116 6.1116 6.1912 6.1912 6.5658 6.5658 6.8873 6.8873 6.9662 6.9662 7.9366 7.9366 8.1467 8.1467 8.2456 8.2456 8.4826 8.4826 9.0296 9.0296 9.1198 9.1198 9.4097 9.4097 9.4885 9.4885 9.7313 9.7313 9.8612 9.8612 10.2711 10.2711 10.3006 10.3006 k = 0.0617 0.1069 1.0535 ( 7844 PWs) bands (ev): 0.2455 0.2455 0.2688 0.2688 4.3084 4.3084 4.8382 4.8382 4.9648 4.9648 5.5134 5.5134 5.5922 5.5922 5.6577 5.6577 5.8647 5.8647 6.0979 6.0979 6.1939 6.1939 6.5711 6.5711 6.8966 6.8966 6.9775 6.9775 7.9215 7.9215 8.1296 8.1296 8.2352 8.2352 8.4746 8.4746 9.0449 9.0449 9.1258 9.1258 9.4351 9.4351 9.5200 9.5200 9.7683 9.7683 9.9024 9.9024 10.2250 10.2250 10.2466 10.2466 k = 0.0494 0.0855 1.0535 ( 7852 PWs) bands (ev): 0.2457 0.2457 0.2686 0.2686 4.3014 4.3014 4.8345 4.8345 4.9617 4.9617 5.5306 5.5306 5.5980 5.5980 5.6551 5.6551 5.8713 5.8713 6.0851 6.0851 6.1969 6.1969 6.5756 6.5756 6.9043 6.9043 6.9869 6.9869 7.9083 7.9083 8.1152 8.1152 8.2265 8.2265 8.4680 8.4680 9.0568 9.0568 9.1323 9.1323 9.4580 9.4580 9.5517 9.5517 9.8053 9.8053 9.9414 9.9414 10.1813 10.1813 10.1960 10.1960 k = 0.0370 0.0642 1.0535 ( 7852 PWs) bands (ev): 0.2458 0.2458 0.2684 0.2684 4.2960 4.2960 4.8315 4.8315 4.9593 4.9593 5.5453 5.5453 5.6004 5.6004 5.6541 5.6541 5.8776 5.8776 6.0738 6.0738 6.1997 6.1997 6.5791 6.5791 6.9104 6.9104 6.9942 6.9942 7.8976 7.8976 8.1039 8.1039 8.2196 8.2196 8.4629 8.4629 9.0652 9.0652 9.1390 9.1390 9.4779 9.4779 9.5812 9.5812 9.8424 9.8424 9.9744 9.9744 10.1415 10.1415 10.1520 10.1520 k = 0.0247 0.0428 1.0535 ( 7848 PWs) bands (ev): 0.2459 0.2459 0.2683 0.2683 4.2921 4.2921 4.8294 4.8294 4.9575 4.9575 5.5577 5.5577 5.5992 5.5992 5.6547 5.6547 5.8829 5.8829 6.0647 6.0647 6.2021 6.2021 6.5817 6.5817 6.9148 6.9148 6.9995 6.9995 7.8897 7.8897 8.0956 8.0956 8.2146 8.2146 8.4592 8.4592 9.0707 9.0707 9.1448 9.1448 9.4935 9.4935 9.6059 9.6059 9.8797 9.8797 9.9931 9.9931 10.1094 10.1094 10.1201 10.1201 k = 0.0123 0.0214 1.0535 ( 7836 PWs) bands (ev): 0.2459 0.2459 0.2682 0.2682 4.2897 4.2897 4.8281 4.8281 4.9564 4.9564 5.5672 5.5672 5.5958 5.5958 5.6558 5.6558 5.8865 5.8865 6.0588 6.0588 6.2036 6.2036 6.5832 6.5832 6.9175 6.9175 7.0027 7.0027 7.8849 7.8849 8.0907 8.0907 8.2115 8.2115 8.4569 8.4569 9.0737 9.0737 9.1487 9.1487 9.5035 9.5035 9.6226 9.6226 9.9162 9.9162 9.9865 9.9865 10.0900 10.0900 10.1062 10.1062 k = 0.0000 0.0000 1.0535 ( 7828 PWs) bands (ev): 0.2459 0.2459 0.2682 0.2682 4.2890 4.2890 4.8276 4.8276 4.9560 4.9560 5.5712 5.5712 5.5936 5.5936 5.6563 5.6563 5.8878 5.8878 6.0567 6.0567 6.2041 6.2041 6.5837 6.5837 6.9184 6.9184 7.0038 7.0038 7.8832 7.8832 8.0890 8.0890 8.2105 8.2105 8.4562 8.4562 9.0746 9.0746 9.1501 9.1501 9.5070 9.5070 9.6286 9.6286 9.9415 9.9415 9.9686 9.9686 10.0833 10.0833 10.1049 10.1049 k = 0.5000 0.2887 1.0535 ( 7872 PWs) bands (ev): 0.2440 0.2440 0.2720 0.2720 4.5737 4.5737 4.9020 4.9020 4.9799 4.9799 5.1495 5.1495 5.4838 5.4838 5.5828 5.5828 5.8628 5.8628 6.2609 6.2609 6.3401 6.3401 6.4203 6.4203 6.6339 6.6339 6.7611 6.7611 8.1080 8.1080 8.4821 8.4821 8.5786 8.5786 8.6140 8.6140 8.9181 8.9181 8.9399 8.9399 9.0265 9.0265 9.1792 9.1792 9.3031 9.3031 9.5316 9.5316 10.7427 10.7427 11.0099 11.0099 k = 0.5000 0.2887 1.0290 ( 7878 PWs) bands (ev): 0.2423 0.2427 0.2696 0.2699 4.5770 4.5776 4.9018 4.9032 4.9765 4.9846 5.1489 5.1517 5.4734 5.4741 5.5839 5.5973 5.8596 5.8673 6.2602 6.2616 6.3311 6.3454 6.4179 6.4212 6.6299 6.6366 6.7488 6.7675 8.1079 8.1115 8.4824 8.4829 8.5783 8.5805 8.6160 8.6162 8.9173 8.9200 8.9345 8.9436 9.0279 9.0289 9.1758 9.1833 9.3006 9.3036 9.5236 9.5452 10.7402 10.7407 11.0086 11.0099 k = 0.5000 0.2887 1.0045 ( 7866 PWs) bands (ev): 0.2378 0.2384 0.2628 0.2635 4.5873 4.5888 4.9026 4.9053 4.9743 4.9905 5.1495 5.1557 5.4476 5.4520 5.5960 5.6198 5.8578 5.8726 6.2594 6.2624 6.3184 6.3468 6.4140 6.4208 6.6248 6.6380 6.7311 6.7680 8.1113 8.1182 8.4839 8.4848 8.5799 8.5841 8.6221 8.6223 8.9177 8.9231 8.9276 8.9452 9.0328 9.0350 9.1730 9.1879 9.2963 9.3025 9.5218 9.5642 10.7333 10.7346 11.0063 11.0087 k = 0.5000 0.2887 0.9800 ( 7860 PWs) bands (ev): 0.2303 0.2313 0.2518 0.2527 4.6041 4.6073 4.9039 4.9079 4.9734 4.9979 5.1509 5.1617 5.4148 5.4240 5.6111 5.6437 5.8579 5.8785 6.2585 6.2630 6.3021 6.3439 6.4089 6.4190 6.6188 6.6383 6.7089 6.7629 8.1182 8.1277 8.4864 8.4877 8.5834 8.5891 8.6318 8.6320 8.9190 8.9195 8.9281 8.9447 9.0409 9.0446 9.1705 9.1924 9.2908 9.3003 9.5264 9.5880 10.7223 10.7247 11.0031 11.0063 k = 0.5000 0.2887 0.9555 ( 7864 PWs) bands (ev): 0.2200 0.2214 0.2366 0.2379 4.6269 4.6328 4.9050 4.9105 4.9740 5.0070 5.1526 5.1690 5.3801 5.3936 5.6252 5.6662 5.8604 5.8850 6.2572 6.2635 6.2821 6.3363 6.4029 6.4161 6.6123 6.6372 6.6840 6.7528 8.1282 8.1396 8.4898 8.4915 8.5886 8.5954 8.6442 8.6450 8.9097 8.9226 8.9343 8.9422 9.0516 9.0574 9.1677 9.1961 9.2851 9.2984 9.5375 9.6162 10.7078 10.7117 10.9993 11.0026 k = 0.5000 0.2887 0.9310 ( 7868 PWs) bands (ev): 0.2070 0.2087 0.2176 0.2191 4.6545 4.6648 4.9053 4.9127 4.9759 5.0184 5.1540 5.1753 5.3479 5.3626 5.6366 5.6860 5.8657 5.8920 6.2551 6.2580 6.2648 6.3242 6.3959 6.4121 6.6056 6.6322 6.6608 6.7386 8.1410 8.1535 8.4938 8.4961 8.5955 8.6027 8.6589 8.6606 8.8995 8.9260 8.9392 8.9424 9.0641 9.0728 9.1637 9.1985 9.2807 9.2983 9.5552 9.6482 10.6902 10.6963 10.9951 10.9978 k = 0.5000 0.2887 0.9065 ( 7864 PWs) bands (ev): 0.1912 0.1931 0.1952 0.1969 4.6856 4.7028 4.9045 4.9143 4.9781 5.0328 5.1546 5.1745 5.3253 5.3334 5.6443 5.7028 5.8740 5.8992 6.2321 6.2508 6.2646 6.3091 6.3874 6.4068 6.5991 6.6148 6.6497 6.7216 8.1564 8.1692 8.4982 8.5011 8.6035 8.6104 8.6755 8.6784 8.8886 8.9241 8.9412 8.9525 9.0772 9.0899 9.1581 9.1993 9.2794 9.3013 9.5791 9.6835 10.6704 10.6791 10.9908 10.9920 k = 0.5000 0.2887 0.8820 ( 7852 PWs) bands (ev): 0.1682 0.1702 0.1743 0.1763 4.7182 4.7457 4.9028 4.9151 4.9785 5.0509 5.1536 5.1588 5.3084 5.3210 5.6474 5.7167 5.8850 5.9067 6.2039 6.2412 6.2645 6.2947 6.3765 6.4003 6.5893 6.5932 6.6485 6.7027 8.1739 8.1864 8.5026 8.5061 8.6121 8.6181 8.6935 8.6976 8.8772 8.9160 8.9498 8.9648 9.0888 9.1059 9.1529 9.2002 9.2822 9.3082 9.6088 9.7218 10.6490 10.6607 10.9854 10.9868 k = 0.5000 0.2887 0.8575 ( 7868 PWs) bands (ev): 0.1392 0.1414 0.1540 0.1563 4.7498 4.7917 4.9010 4.9150 4.9742 5.0720 5.1303 5.1515 5.2901 5.3360 5.6455 5.7283 5.8979 5.9140 6.1748 6.2223 6.2640 6.2859 6.3628 6.3925 6.5642 6.5880 6.6504 6.6831 8.1933 8.2049 8.5063 8.5108 8.6210 8.6253 8.7126 8.7179 8.8651 8.9051 8.9618 8.9793 9.0961 9.1117 9.1573 9.2044 9.2895 9.3190 9.6437 9.7622 10.6267 10.6417 10.9781 10.9835 k = 0.5000 0.2887 0.8330 ( 7854 PWs) bands (ev): 0.1073 0.1096 0.1319 0.1344 4.7776 4.8355 4.9033 4.9141 4.9613 5.0699 5.1235 5.1506 5.2798 5.3637 5.6378 5.7384 5.9117 5.9208 6.1462 6.1950 6.2629 6.2830 6.3459 6.3835 6.5421 6.5838 6.6543 6.6639 8.2141 8.2246 8.5090 8.5144 8.6295 8.6318 8.7325 8.7387 8.8525 8.8926 8.9765 8.9960 9.0969 9.1036 9.1760 9.2152 9.3012 9.3330 9.6829 9.8044 10.6041 10.6226 10.9703 10.9811 k = 0.5000 0.2887 0.8085 ( 7850 PWs) bands (ev): 0.0731 0.0755 0.1080 0.1107 4.7991 4.8605 4.9123 4.9234 4.9382 5.0294 5.1551 5.1603 5.2764 5.3991 5.6239 5.7478 5.9252 5.9264 6.1197 6.1624 6.2610 6.2839 6.3268 6.3737 6.5237 6.5808 6.6460 6.6599 8.2362 8.2452 8.5100 8.5166 8.6372 8.6374 8.7526 8.7596 8.8394 8.8792 8.9938 9.0148 9.0904 9.0919 9.2012 9.2331 9.3167 9.3497 9.7256 9.8474 10.5817 10.6038 10.9622 10.9800 k = 0.5000 0.2887 0.7840 ( 7844 PWs) bands (ev): 0.0368 0.0393 0.0824 0.0853 4.8115 4.8620 4.9031 4.9098 4.9650 4.9840 5.1682 5.2114 5.2780 5.4393 5.6038 5.7571 5.9299 5.9367 6.0968 6.1272 6.2579 6.2865 6.3077 6.3640 6.5092 6.5788 6.6300 6.6671 8.2592 8.2666 8.5089 8.5169 8.6411 8.6443 8.7724 8.7800 8.8263 8.8657 9.0133 9.0356 9.0768 9.0838 9.2295 9.2565 9.3356 9.3686 9.7708 9.8907 10.5601 10.5858 10.9539 10.9804 k = 0.5000 0.2887 0.7595 ( 7850 PWs) bands (ev): -0.0012 0.0013 0.0555 0.0585 4.8110 4.8520 4.8646 4.9059 4.9439 5.0048 5.1923 5.2714 5.2833 5.4823 5.5780 5.7665 5.9301 5.9445 6.0793 6.0914 6.2534 6.2809 6.3004 6.3554 6.4982 6.5778 6.6165 6.6759 8.2828 8.2883 8.5054 8.5149 8.6434 8.6501 8.7882 8.7980 8.8165 8.8542 9.0346 9.0570 9.0664 9.0759 9.2597 9.2839 9.3576 9.3892 9.8176 9.9334 10.5396 10.5688 10.9458 10.9826 k = 0.5000 0.2887 0.7350 ( 7850 PWs) bands (ev): -0.0406 -0.0380 0.0275 0.0305 4.7909 4.8099 4.8493 4.8993 4.9191 5.0353 5.2247 5.2948 5.3365 5.5267 5.5482 5.7759 5.9259 5.9467 6.0576 6.0678 6.2473 6.2645 6.3087 6.3495 6.4910 6.5775 6.6063 6.6864 8.3061 8.3097 8.4997 8.5107 8.6439 8.6547 8.7853 8.8073 8.8244 8.8511 9.0533 9.0548 9.0741 9.0841 9.2914 9.3141 9.3825 9.4111 9.8650 9.9747 10.5208 10.5533 10.9380 10.9867 k = 0.5000 0.2887 0.7105 ( 7850 PWs) bands (ev): -0.0811 -0.0785 -0.0016 0.0016 4.7510 4.7576 4.8381 4.8912 4.9104 5.0555 5.2502 5.3239 5.3979 5.5213 5.5717 5.7850 5.9174 5.9408 6.0290 6.0617 6.2399 6.2491 6.3211 6.3474 6.4885 6.5775 6.6004 6.6986 8.3282 8.3298 8.4926 8.5053 8.6423 8.6579 8.7702 8.8016 8.8434 8.8631 9.0498 9.0570 9.0921 9.1100 9.3244 9.3465 9.4100 9.4342 9.9120 10.0138 10.5040 10.5396 10.9309 10.9926 k = 0.5000 0.2887 0.6860 ( 7848 PWs) bands (ev): -0.1223 -0.1197 -0.0314 -0.0282 4.6998 4.7022 4.8258 4.8848 4.9073 5.0679 5.2586 5.3750 5.4210 5.5294 5.6169 5.7929 5.9060 5.9251 6.0094 6.0590 6.2317 6.2361 6.3341 6.3499 6.4933 6.5777 6.5995 6.7127 8.3466 8.3468 8.4862 8.5006 8.6381 8.6594 8.7526 8.7885 8.8645 8.8829 9.0490 9.0570 9.1189 9.1373 9.3585 9.3809 9.4398 9.4582 9.9577 10.0500 10.4896 10.5280 10.9250 11.0003 k = 0.5000 0.2887 0.6615 ( 7844 PWs) bands (ev): -0.1640 -0.1614 -0.0618 -0.0586 4.6436 4.6449 4.8121 4.8787 4.9061 5.0752 5.2574 5.3920 5.4345 5.5815 5.6640 5.7994 5.8942 5.9017 5.9995 6.0574 6.2236 6.2251 6.3442 6.3571 6.5091 6.5796 6.6036 6.7287 8.3573 8.3585 8.4841 8.4993 8.6310 8.6580 8.7351 8.7740 8.8863 8.9056 9.0524 9.0599 9.1481 9.1653 9.3935 9.4170 9.4719 9.4827 10.0013 10.0827 10.4780 10.5188 10.9209 11.0092 k = 0.5000 0.2887 0.6370 ( 7840 PWs) bands (ev): -0.2060 -0.2034 -0.0925 -0.0893 4.5850 4.5864 4.7970 4.8719 4.9057 5.0790 5.2510 5.3476 5.4926 5.6335 5.7140 5.8047 5.8758 5.8873 5.9977 6.0551 6.2156 6.2160 6.3482 6.3682 6.5386 6.5851 6.6131 6.7471 8.3594 8.3598 8.4897 8.5045 8.6204 8.6514 8.7207 8.7601 8.9088 8.9300 9.0598 9.0661 9.1785 9.1939 9.4295 9.4550 9.5061 9.5076 10.0421 10.1114 10.4696 10.5123 10.9191 11.0190 k = 0.5000 0.2887 0.6125 ( 7844 PWs) bands (ev): -0.2479 -0.2454 -0.1235 -0.1203 4.5255 4.5273 4.7804 4.8639 4.9057 5.0803 5.2408 5.2990 5.5422 5.6724 5.7552 5.8103 5.8514 5.8980 6.0034 6.0511 6.2068 6.2089 6.3463 6.3818 6.5812 6.5947 6.6304 6.7682 8.3509 8.3527 8.5030 8.5159 8.6064 8.6369 8.7129 8.7483 8.9323 8.9558 9.0703 9.0754 9.2096 9.2226 9.4663 9.4948 9.5327 9.5423 10.0795 10.1360 10.4645 10.5087 10.9203 11.0287 k = 0.5000 0.2887 0.5880 ( 7836 PWs) bands (ev): -0.2896 -0.2871 -0.1545 -0.1513 4.4658 4.4682 4.7621 4.8545 4.9058 5.0796 5.2275 5.2490 5.5768 5.7003 5.7680 5.8145 5.8352 5.9390 6.0166 6.0457 6.1984 6.2022 6.3402 6.3964 6.6080 6.6346 6.6589 6.7928 8.3353 8.3396 8.5202 8.5288 8.5915 8.6152 8.7122 8.7394 8.9570 8.9831 9.0829 9.0867 9.2410 9.2514 9.5037 9.5366 9.5579 9.5806 10.1133 10.1566 10.4631 10.5083 10.9249 11.0376 k = 0.5000 0.2887 0.5635 ( 7836 PWs) bands (ev): -0.3308 -0.3284 -0.1853 -0.1822 4.4065 4.4092 4.7423 4.8436 4.9060 5.0771 5.1991 5.2118 5.5934 5.7201 5.7598 5.8017 5.8441 5.9939 6.0376 6.0413 6.1900 6.1958 6.3319 6.4115 6.6259 6.6965 6.7002 6.8216 8.3161 8.3230 8.5314 8.5366 8.5855 8.5901 8.7167 8.7337 8.9834 9.0122 9.0963 9.0990 9.2728 9.2806 9.5413 9.5804 9.5833 9.6212 10.1434 10.1736 10.4653 10.5112 10.9331 11.0445 k = 0.5000 0.2887 0.5390 ( 7836 PWs) bands (ev): -0.3714 -0.3691 -0.2158 -0.2128 4.3478 4.3509 4.7209 4.8308 4.9059 5.0729 5.1507 5.1943 5.5948 5.7311 5.7464 5.7847 5.8620 6.0203 6.0612 6.0647 6.1815 6.1902 6.3232 6.4274 6.6515 6.7536 6.7649 6.8557 8.2955 8.3050 8.5144 8.5403 8.5737 8.5963 8.7252 8.7312 9.0117 9.0432 9.1091 9.1110 9.3051 9.3106 9.5789 9.6076 9.6275 9.6644 10.1702 10.1876 10.4713 10.5174 10.9452 11.0473 k = 0.5000 0.2887 0.5145 ( 7814 PWs) bands (ev): -0.4112 -0.4090 -0.2459 -0.2429 4.2902 4.2936 4.6980 4.8157 4.9053 5.0671 5.1048 5.1757 5.5865 5.7193 5.7480 5.7689 5.8790 6.0144 6.0937 6.0986 6.1733 6.1863 6.3164 6.4440 6.6892 6.8169 6.8379 6.8965 8.2749 8.2867 8.4880 8.5167 8.5801 8.6130 8.7322 8.7368 9.0424 9.0761 9.1201 9.1216 9.3384 9.3419 9.6159 9.6321 9.6768 9.7103 10.1941 10.1996 10.4807 10.5269 10.9607 11.0451 k = 0.5000 0.2887 0.4900 ( 7814 PWs) bands (ev): -0.4500 -0.4479 -0.2754 -0.2725 4.2338 4.2374 4.6736 4.7978 4.9039 5.0594 5.0630 5.1569 5.5733 5.6993 5.7532 5.7548 5.8926 6.0049 6.1178 6.1199 6.1661 6.1859 6.3141 6.4595 6.7428 6.8880 6.9129 6.9463 8.2550 8.2692 8.4584 8.4853 8.5904 8.6287 8.7371 8.7509 9.0757 9.1103 9.1282 9.1304 9.3732 9.3752 9.6521 9.6564 9.7287 9.7590 10.2105 10.2159 10.4935 10.5395 10.9793 11.0408 k = 0.5000 0.2887 0.4655 ( 7818 PWs) bands (ev): -0.4877 -0.4857 -0.3041 -0.3014 4.1790 4.1827 4.6481 4.7764 4.9010 5.0268 5.0496 5.1386 5.5582 5.6786 5.7423 5.7558 5.9028 5.9943 6.1249 6.1292 6.1615 6.1876 6.3188 6.4715 6.8130 6.9648 6.9833 7.0114 8.2365 8.2526 8.4281 8.4524 8.5990 8.6407 8.7462 8.7663 9.1114 9.1301 9.1331 9.1523 9.4098 9.4110 9.6805 9.6875 9.7832 9.8104 10.2212 10.2364 10.5090 10.5550 11.0005 11.0374 k = 0.5000 0.2887 0.4410 ( 7802 PWs) bands (ev): -0.5242 -0.5222 -0.3321 -0.3294 4.1260 4.1297 4.6216 4.7514 4.8956 4.9980 5.0373 5.1217 5.5429 5.6586 5.7313 5.7561 5.9101 5.9831 6.1206 6.1271 6.1579 6.1874 6.3306 6.4792 6.8972 7.0458 7.0493 7.0907 8.2198 8.2372 8.3988 8.4194 8.6055 8.6483 8.7591 8.7823 9.1315 9.1316 9.1524 9.1910 9.4486 9.4494 9.7046 9.7218 9.8401 9.8642 10.2329 10.2564 10.5269 10.5728 11.0234 11.0362 k = 0.5000 0.2887 0.4165 ( 7826 PWs) bands (ev): -0.5592 -0.5574 -0.3591 -0.3565 4.0749 4.0786 4.5944 4.7226 4.8867 4.9777 5.0225 5.1066 5.5285 5.6395 5.7215 5.7542 5.9151 5.9714 6.1121 6.1186 6.1504 6.1836 6.3463 6.4831 6.9911 7.1184 7.1296 7.1751 8.2051 8.2224 8.3720 8.3871 8.6100 8.6520 8.7746 8.7977 9.1279 9.1290 9.1935 9.2328 9.4897 9.4905 9.7290 9.7554 9.8991 9.9200 10.2463 10.2764 10.5466 10.5926 11.0375 11.0474 k = 0.5000 0.2887 0.3920 ( 7822 PWs) bands (ev): -0.5928 -0.5911 -0.3850 -0.3826 4.0259 4.0295 4.5669 4.6907 4.8746 4.9653 5.0052 5.0935 5.5155 5.6219 5.7128 5.7507 5.9181 5.9591 6.1017 6.1075 6.1388 6.1766 6.3622 6.4839 7.0911 7.1919 7.2151 7.2615 8.1927 8.2074 8.3496 8.3560 8.6131 8.6529 8.7913 8.8120 9.1206 9.1224 9.2373 9.2763 9.5328 9.5340 9.7542 9.7884 9.9599 9.9775 10.2622 10.2972 10.5676 10.6139 11.0413 11.0715 k = 0.5000 0.2887 0.3675 ( 7816 PWs) bands (ev): -0.6248 -0.6231 -0.4098 -0.4075 3.9792 3.9827 4.5393 4.6567 4.8607 4.9589 4.9861 5.0822 5.5042 5.6058 5.7052 5.7459 5.9195 5.9464 6.0904 6.0949 6.1250 6.1673 6.3762 6.4823 7.1942 7.2686 7.3012 7.3485 8.1828 8.1911 8.3270 8.3337 8.6149 8.6517 8.8080 8.8246 9.1101 9.1129 9.2831 9.3211 9.5778 9.5795 9.7806 9.8212 10.0221 10.0363 10.2811 10.3191 10.5893 10.6361 11.0471 11.0915 k = 0.5000 0.2887 0.3430 ( 7812 PWs) bands (ev): -0.6551 -0.6536 -0.4334 -0.4312 3.9349 3.9382 4.5122 4.6216 4.8464 4.9562 4.9658 5.0723 5.4949 5.5914 5.6985 5.7402 5.9194 5.9330 6.0788 6.0811 6.1105 6.1565 6.3874 6.4791 7.2981 7.3469 7.3869 7.4354 8.1727 8.1752 8.3008 8.3257 8.6157 8.6489 8.8237 8.8352 9.0969 9.1011 9.3301 9.3665 9.6244 9.6268 9.8088 9.8541 10.0852 10.0958 10.3033 10.3425 10.6115 10.6587 11.0542 11.1028 k = 0.5000 0.2887 0.3185 ( 7812 PWs) bands (ev): -0.6836 -0.6822 -0.4557 -0.4537 3.8931 3.8963 4.4856 4.5864 4.8326 4.9450 4.9555 5.0633 5.4876 5.5788 5.6926 5.7338 5.9177 5.9191 6.0664 6.0672 6.0964 6.1448 6.3957 6.4745 7.4005 7.4247 7.4711 7.5215 8.1524 8.1699 8.2788 8.3266 8.6158 8.6450 8.8380 8.8436 9.0817 9.0874 9.3776 9.4118 9.6722 9.6754 9.8394 9.8877 10.1486 10.1554 10.3291 10.3675 10.6339 10.6815 11.0617 11.0982 k = 0.5000 0.2887 0.2940 ( 7804 PWs) bands (ev): -0.7103 -0.7090 -0.4766 -0.4747 3.8540 3.8570 4.4601 4.5519 4.8196 4.9240 4.9560 5.0551 5.4822 5.5679 5.6875 5.7271 5.9047 5.9142 6.0516 6.0560 6.0831 6.1326 6.4015 6.4690 7.4993 7.5001 7.5527 7.6058 8.1313 8.1665 8.2629 8.3361 8.6152 8.6402 8.8498 8.8503 9.0648 9.0724 9.4249 9.4563 9.7209 9.7250 9.8729 9.9225 10.2113 10.2144 10.3583 10.3942 10.6562 10.7041 11.0685 11.1053 k = 0.5000 0.2887 0.2695 ( 7816 PWs) bands (ev): -0.7351 -0.7339 -0.4960 -0.4943 3.8177 3.8205 4.4358 4.5187 4.8075 4.9034 4.9573 5.0474 5.4787 5.5587 5.6831 5.7204 5.8897 5.9087 6.0376 6.0454 6.0709 6.1203 6.4051 6.4629 7.5714 7.5922 7.6304 7.6873 8.1108 8.1642 8.2558 8.3539 8.6141 8.6348 8.8535 8.8603 9.0467 9.0564 9.4711 9.4992 9.7702 9.7754 9.9098 9.9590 10.2720 10.2724 10.3906 10.4226 10.6787 10.7266 11.0732 11.1167 k = 0.5000 0.2887 0.2450 ( 7808 PWs) bands (ev): -0.7579 -0.7568 -0.5140 -0.5124 3.7843 3.7869 4.4131 4.4872 4.7964 4.8835 4.9590 5.0402 5.4770 5.5511 5.6795 5.7140 5.8743 5.9007 6.0253 6.0355 6.0595 6.1082 6.4071 6.4564 7.6368 7.6762 7.7025 7.7646 8.0927 8.1630 8.2604 8.3795 8.6126 8.6287 8.8549 8.8676 9.0278 9.0398 9.5154 9.5398 9.8197 9.8260 9.9506 9.9976 10.3275 10.3303 10.4248 10.4524 10.7018 10.7492 11.0746 11.1379 k = 0.5000 0.2887 0.2205 ( 7810 PWs) bands (ev): -0.7787 -0.7777 -0.5304 -0.5289 3.7538 3.7561 4.3921 4.4577 4.7863 4.8644 4.9610 5.0333 5.4768 5.5449 5.6767 5.7080 5.8586 5.8901 6.0155 6.0266 6.0491 6.0964 6.4078 6.4497 7.6952 7.7480 7.7674 7.8351 8.0797 8.1644 8.2787 8.4123 8.6108 8.6224 8.8540 8.8722 9.0082 9.0225 9.5571 9.5776 9.8691 9.8768 9.9952 10.0386 10.3800 10.3831 10.4595 10.4834 10.7263 10.7724 11.0713 11.1272 k = 0.5000 0.2887 0.1960 ( 7802 PWs) bands (ev): -0.7974 -0.7966 -0.5451 -0.5439 3.7263 3.7284 4.3732 4.4305 4.7774 4.8465 4.9633 5.0268 5.4780 5.5399 5.6747 5.7029 5.8429 5.8772 6.0083 6.0186 6.0396 6.0851 6.4077 6.4430 7.7458 7.8041 7.8240 7.8935 8.0769 8.1713 8.3106 8.4512 8.6087 8.6159 8.8511 8.8737 8.9881 9.0048 9.5955 9.6122 9.9181 9.9274 10.0434 10.0819 10.4284 10.4285 10.4925 10.5153 10.7533 10.7969 11.0622 11.1106 k = 0.5000 0.2887 0.1715 ( 7802 PWs) bands (ev): -0.8141 -0.8133 -0.5583 -0.5571 3.7019 3.7038 4.3564 4.4058 4.7698 4.8299 4.9657 5.0207 5.4803 5.5358 5.6737 5.6988 5.8275 5.8625 6.0036 6.0117 6.0310 6.0744 6.4070 6.4365 7.7886 7.8436 7.8702 7.9311 8.0928 8.1861 8.3546 8.4947 8.6064 8.6095 8.8466 8.8722 8.9674 8.9865 9.6302 9.6432 9.9666 9.9775 10.0945 10.1272 10.4635 10.4702 10.5231 10.5473 10.7839 10.8235 11.0470 11.0912 k = 0.5000 0.2887 0.1470 ( 7818 PWs) bands (ev): -0.8285 -0.8279 -0.5697 -0.5687 3.6807 3.6823 4.3420 4.3838 4.7635 4.8146 4.9682 5.0148 5.4837 5.5324 5.6736 5.6958 5.8125 5.8466 6.0008 6.0058 6.0236 6.0643 6.4060 6.4304 7.8236 7.8691 7.9045 7.9458 8.1293 8.2094 8.4074 8.5402 8.6040 8.6044 8.8410 8.8677 8.9462 8.9675 9.6607 9.6705 10.0144 10.0268 10.1475 10.1737 10.4859 10.4976 10.5558 10.5787 10.8181 10.8526 11.0253 11.0690 k = 0.5000 0.2887 0.1225 ( 7806 PWs) bands (ev): -0.8408 -0.8403 -0.5794 -0.5786 3.6627 3.6641 4.3300 4.3644 4.7586 4.8009 4.9709 5.0094 5.4877 5.5293 5.6745 5.6941 5.7986 5.8305 5.9994 6.0009 6.0175 6.0550 6.4050 6.4247 7.8515 7.8840 7.9281 7.9475 8.1759 8.2387 8.4647 8.5774 8.6017 8.6089 8.8348 8.8601 8.9243 8.9476 9.6869 9.6939 10.0612 10.0749 10.2008 10.2201 10.4946 10.5057 10.5944 10.6088 10.8542 10.8829 10.9979 11.0431 k = 0.5000 0.2887 0.0980 ( 7802 PWs) bands (ev): -0.8509 -0.8504 -0.5874 -0.5867 3.6480 3.6490 4.3207 4.3480 4.7552 4.7889 4.9737 5.0042 5.4923 5.5263 5.6764 5.6935 5.7863 5.8147 5.9972 5.9985 6.0134 6.0464 6.4043 6.4196 7.8724 7.8918 7.9430 7.9456 8.2229 8.2699 8.5213 8.5825 8.6009 8.6450 8.8291 8.8495 8.9020 8.9265 9.7085 9.7133 10.1067 10.1211 10.2527 10.2649 10.4901 10.4983 10.6352 10.6370 10.8869 10.9115 10.9678 11.0129 k = 0.5000 0.2887 0.0735 ( 7810 PWs) bands (ev): -0.8587 -0.8584 -0.5936 -0.5931 3.6365 3.6373 4.3141 4.3343 4.7533 4.7785 4.9767 4.9994 5.4972 5.5231 5.6792 5.6935 5.7762 5.7999 5.9945 5.9973 6.0119 6.0386 6.4039 6.4152 7.8864 7.8955 7.9447 7.9516 8.2653 8.2987 8.5647 8.5786 8.6108 8.6880 8.8248 8.8355 8.8800 8.9040 9.7254 9.7286 10.1499 10.1639 10.3005 10.3057 10.4749 10.4805 10.6631 10.6747 10.8976 10.9314 10.9528 10.9829 k = 0.5000 0.2887 0.0490 ( 7814 PWs) bands (ev): -0.8643 -0.8641 -0.5980 -0.5977 3.6283 3.6288 4.3102 4.3237 4.7532 4.7699 4.9798 4.9949 5.5021 5.5197 5.6828 5.6935 5.7695 5.7870 5.9928 5.9954 6.0129 6.0316 6.4041 6.4115 7.8940 7.8970 7.9465 7.9555 8.2998 8.3213 8.5747 8.5754 8.6490 8.7264 8.8182 8.8228 8.8606 8.8798 9.7377 9.7395 10.1887 10.2009 10.3402 10.3413 10.4526 10.4571 10.6878 10.7095 10.8742 10.9205 10.9667 10.9749 k = 0.5000 0.2887 0.0245 ( 7820 PWs) bands (ev): -0.8677 -0.8675 -0.6006 -0.6005 3.6234 3.6237 4.3092 4.3159 4.7547 4.7631 4.9832 4.9907 5.5070 5.5158 5.6867 5.6925 5.7672 5.7765 5.9921 5.9936 6.0159 6.0255 6.4048 6.4085 7.8970 7.8977 7.9501 7.9560 8.3239 8.3344 8.5724 8.5742 8.6936 8.7482 8.8056 8.8229 8.8462 8.8551 9.7452 9.7460 10.2190 10.2267 10.3666 10.3715 10.4293 10.4338 10.7114 10.7318 10.8542 10.8879 10.9804 10.9824 k = 0.5000 0.2887-0.0000 ( 7832 PWs) bands (ev): -0.8687 -0.8687 -0.6015 -0.6015 3.6219 3.6219 4.3111 4.3111 4.7580 4.7580 4.9868 4.9868 5.5116 5.5116 5.6902 5.6902 5.7696 5.7696 5.9925 5.9925 6.0202 6.0202 6.4063 6.4063 7.8978 7.8978 7.9538 7.9538 8.3357 8.3357 8.5723 8.5723 8.7315 8.7315 8.8169 8.8169 8.8402 8.8402 9.7479 9.7479 10.2336 10.2336 10.3822 10.3822 10.4189 10.4189 10.7303 10.7303 10.8602 10.8602 10.9855 10.9855 k = 0.3333 0.5774-0.0000 ( 7830 PWs) bands (ev): -0.7336 -0.7336 -0.7332 -0.7332 3.4657 3.4657 4.4408 4.4408 4.9242 4.9242 5.2589 5.2589 5.2758 5.2758 5.3087 5.3087 5.7586 5.7586 6.0122 6.0122 6.0142 6.0142 6.6905 6.6905 7.8318 7.8318 7.9046 7.9046 8.4603 8.4603 8.5779 8.5779 8.5818 8.5818 8.8579 8.8579 8.9042 8.9042 9.9817 9.9817 10.3281 10.3281 10.3978 10.3978 10.4100 10.4100 10.4968 10.4968 10.4970 10.4970 10.5316 10.5316 k = 0.3333 0.5774 0.0245 ( 7836 PWs) bands (ev): -0.7326 -0.7326 -0.7323 -0.7321 3.4675 3.4675 4.4420 4.4420 4.9222 4.9265 5.2591 5.2600 5.2726 5.2726 5.3133 5.3133 5.7594 5.7594 6.0093 6.0128 6.0128 6.0194 6.6903 6.6903 7.8321 7.8321 7.9044 7.9054 8.4590 8.4590 8.5596 8.5712 8.5712 8.5752 8.8521 8.8762 8.9113 8.9113 9.9756 9.9756 10.3127 10.3127 10.3668 10.3917 10.3917 10.3939 10.4942 10.4942 10.5138 10.5401 10.5529 10.5529 k = 0.3333 0.5774 0.0490 ( 7824 PWs) bands (ev): -0.7296 -0.7296 -0.7293 -0.7289 3.4728 3.4728 4.4456 4.4456 4.9206 4.9292 5.2605 5.2624 5.2659 5.2659 5.3242 5.3242 5.7619 5.7619 6.0047 6.0146 6.0146 6.0250 6.6897 6.6897 7.8331 7.8331 7.9046 7.9065 8.4542 8.4542 8.5255 8.5432 8.5432 8.5508 8.8602 8.9021 8.9301 8.9301 9.9579 9.9579 10.2751 10.2751 10.3115 10.3419 10.3734 10.3734 10.4972 10.4972 10.5677 10.5961 10.5966 10.5966 k = 0.3333 0.5774 0.0735 ( 7824 PWs) bands (ev): -0.7245 -0.7245 -0.7243 -0.7237 3.4816 3.4816 4.4515 4.4515 4.9192 4.9325 5.2589 5.2589 5.2628 5.2662 5.3381 5.3381 5.7659 5.7659 6.0005 6.0176 6.0176 6.0310 6.6886 6.6886 7.8343 7.8343 7.9051 7.9074 8.4409 8.4409 8.4811 8.5084 8.5084 8.5096 8.8780 8.9308 8.9557 8.9557 9.9305 9.9305 10.2272 10.2272 10.2548 10.2848 10.3439 10.3439 10.5065 10.5065 10.6275 10.6483 10.6483 10.6536 k = 0.3333 0.5774 0.0980 ( 7806 PWs) bands (ev): -0.7174 -0.7174 -0.7173 -0.7165 3.4940 3.4940 4.4598 4.4598 4.9180 4.9364 5.2527 5.2527 5.2661 5.2716 5.3540 5.3540 5.7715 5.7715 5.9967 6.0217 6.0217 6.0372 6.6872 6.6872 7.8354 7.8354 7.9048 7.9070 8.4068 8.4068 8.4302 8.4579 8.4838 8.4838 8.9010 8.9598 8.9841 8.9841 9.8953 9.8953 10.1749 10.1749 10.1982 10.2268 10.3048 10.3048 10.5184 10.5184 10.6886 10.7028 10.7028 10.7099 k = 0.3333 0.5774 0.1225 ( 7809 PWs) bands (ev): -0.7083 -0.7083 -0.7083 -0.7073 3.5098 3.5098 4.4702 4.4702 4.9169 4.9408 5.2477 5.2477 5.2700 5.2786 5.3714 5.3714 5.7786 5.7786 5.9933 6.0268 6.0268 6.0437 6.6853 6.6853 7.8352 7.8352 7.9025 7.9034 8.3531 8.3531 8.3762 8.4013 8.4723 8.4723 8.9263 8.9880 9.0132 9.0132 9.8542 9.8542 10.1208 10.1208 10.1421 10.1689 10.2579 10.2579 10.5299 10.5299 10.7492 10.7576 10.7576 10.7629 k = 0.3333 0.5774 0.1470 ( 7827 PWs) bands (ev): -0.6973 -0.6972 -0.6972 -0.6961 3.5291 3.5291 4.4828 4.4828 4.9157 4.9459 5.2441 5.2441 5.2746 5.2872 5.3902 5.3902 5.7873 5.7873 5.9902 6.0329 6.0329 6.0504 6.6830 6.6830 7.8322 7.8322 7.8937 7.8958 8.2919 8.2919 8.3227 8.3448 8.4655 8.4655 8.9523 9.0150 9.0418 9.0418 9.8088 9.8088 10.0661 10.0661 10.0866 10.1112 10.2050 10.2050 10.5390 10.5390 10.8070 10.8088 10.8112 10.8112 k = 0.3333 0.5774 0.1715 ( 7824 PWs) bands (ev): -0.6844 -0.6842 -0.6842 -0.6830 3.5518 3.5518 4.4973 4.4973 4.9145 4.9516 5.2420 5.2420 5.2797 5.2975 5.4100 5.4100 5.7974 5.7974 5.9875 6.0398 6.0398 6.0573 6.6802 6.6802 7.8235 7.8235 7.8738 7.8810 8.2307 8.2307 8.2742 8.2942 8.4598 8.4598 8.9784 9.0408 9.0693 9.0693 9.7605 9.7605 10.0112 10.0112 10.0317 10.0540 10.1473 10.1473 10.5446 10.5446 10.8425 10.8513 10.8621 10.8621 k = 0.3333 0.5774 0.1960 ( 7824 PWs) bands (ev): -0.6695 -0.6692 -0.6692 -0.6679 3.5779 3.5779 4.5137 4.5137 4.9132 4.9578 5.2416 5.2416 5.2851 5.3094 5.4310 5.4310 5.8088 5.8088 5.9852 6.0475 6.0475 6.0644 6.6770 6.6770 7.8048 7.8048 7.8391 7.8537 8.1758 8.1758 8.2357 8.2552 8.4542 8.4542 9.0043 9.0654 9.0955 9.0955 9.7101 9.7101 9.9565 9.9565 9.9775 9.9974 10.0860 10.0860 10.5459 10.5459 10.8617 10.8636 10.9089 10.9089 k = 0.3333 0.5774 0.2205 ( 7812 PWs) bands (ev): -0.6528 -0.6524 -0.6524 -0.6510 3.6073 3.6073 4.5317 4.5317 4.9118 4.9646 5.2430 5.2430 5.2907 5.3228 5.4528 5.4528 5.8216 5.8216 5.9832 6.0557 6.0557 6.0715 6.6733 6.6733 7.7713 7.7713 7.7869 7.8109 8.1335 8.1335 8.2112 8.2311 8.4486 8.4486 9.0300 9.0891 9.1204 9.1204 9.6583 9.6583 9.9022 9.9022 9.9242 9.9415 10.0223 10.0223 10.5429 10.5429 10.8653 10.8707 10.9497 10.9497 k = 0.3333 0.5774 0.2450 ( 7824 PWs) bands (ev): -0.6342 -0.6337 -0.6337 -0.6322 3.6399 3.6399 4.5512 4.5512 4.9103 4.9720 5.2461 5.2461 5.2963 5.3378 5.4753 5.4753 5.8356 5.8356 5.9816 6.0644 6.0644 6.0785 6.6692 6.6692 7.7184 7.7202 7.7202 7.7526 8.1074 8.1074 8.2011 8.2217 8.4427 8.4427 9.0553 9.1120 9.1439 9.1439 9.6059 9.6059 9.8485 9.8485 9.8717 9.8864 9.9567 9.9567 10.5359 10.5359 10.8640 10.8738 10.9760 10.9761 k = 0.3333 0.5774 0.2695 ( 7806 PWs) bands (ev): -0.6138 -0.6132 -0.6132 -0.6116 3.6757 3.6757 4.5718 4.5718 4.9087 4.9798 5.2513 5.2513 5.3019 5.3541 5.4984 5.4984 5.8507 5.8507 5.9802 6.0733 6.0733 6.0854 6.6645 6.6645 7.6372 7.6532 7.6532 7.6818 8.0964 8.0964 8.2030 8.2238 8.4365 8.4365 9.0802 9.1342 9.1659 9.1659 9.5532 9.5532 9.7956 9.7956 9.8203 9.8323 9.8900 9.8900 10.5253 10.5253 10.8606 10.8728 10.9740 10.9740 k = 0.3333 0.5774 0.2940 ( 7812 PWs) bands (ev): -0.5917 -0.5910 -0.5910 -0.5893 3.7146 3.7146 4.5934 4.5934 4.9069 4.9880 5.2585 5.2585 5.3072 5.3718 5.5219 5.5219 5.8668 5.8668 5.9790 6.0823 6.0823 6.0919 6.6593 6.6593 7.5470 7.5747 7.5747 7.6021 8.0970 8.0970 8.2137 8.2343 8.4301 8.4301 9.1046 9.1556 9.1863 9.1863 9.5009 9.5009 9.7437 9.7437 9.7701 9.7792 9.8228 9.8228 10.5118 10.5118 10.8554 10.8683 10.9607 10.9607 k = 0.3333 0.5774 0.3185 ( 7815 PWs) bands (ev): -0.5679 -0.5671 -0.5671 -0.5653 3.7565 3.7565 4.6156 4.6156 4.9051 4.9966 5.2680 5.2680 5.3122 5.3906 5.5455 5.5455 5.8837 5.8837 5.9779 6.0911 6.0911 6.0980 6.6536 6.6536 7.4509 7.4892 7.4892 7.5167 8.1053 8.1053 8.2308 8.2506 8.4235 8.4235 9.1284 9.1763 9.2048 9.2048 9.4494 9.4494 9.6929 9.6929 9.7212 9.7273 9.7554 9.7554 10.4958 10.4958 10.8483 10.8607 10.9436 10.9436 k = 0.3333 0.5774 0.3430 ( 7824 PWs) bands (ev): -0.5424 -0.5416 -0.5416 -0.5397 3.8014 3.8014 4.6381 4.6381 4.9032 5.0053 5.2798 5.2798 5.3167 5.4104 5.5690 5.5690 5.9013 5.9013 5.9768 6.0996 6.0996 6.1033 6.6472 6.6472 7.3511 7.4000 7.4000 7.4278 8.1189 8.1189 8.2525 8.2712 8.4168 8.4168 9.1513 9.1961 9.2209 9.2209 9.3993 9.3993 9.6434 9.6434 9.6739 9.6768 9.6883 9.6883 10.4778 10.4778 10.8398 10.8502 10.9241 10.9241 k = 0.3333 0.5774 0.3675 ( 7824 PWs) bands (ev): -0.5155 -0.5146 -0.5146 -0.5126 3.8490 3.8490 4.6607 4.6607 4.9012 5.0142 5.2940 5.2940 5.3204 5.4310 5.5921 5.5921 5.9194 5.9194 5.9756 6.1074 6.1074 6.1077 6.6401 6.6401 7.2492 7.3093 7.3093 7.3371 8.1361 8.1361 8.2775 8.2947 8.4101 8.4101 9.1730 9.2149 9.2335 9.2335 9.3519 9.3519 9.5955 9.5955 9.6219 9.6219 9.6276 9.6283 10.4581 10.4581 10.8299 10.8372 10.9032 10.9032 k = 0.3333 0.5774 0.3920 ( 7818 PWs) bands (ev): -0.4871 -0.4861 -0.4861 -0.4840 3.8993 3.8993 4.6829 4.6829 4.8992 5.0231 5.3108 5.3108 5.3234 5.4523 5.6144 5.6144 5.9378 5.9378 5.9741 6.1108 6.1145 6.1145 6.6322 6.6322 7.1468 7.2193 7.2193 7.2460 8.1556 8.1556 8.3050 8.3205 8.4036 8.4036 9.1932 9.2324 9.2390 9.2390 9.3106 9.3106 9.5490 9.5490 9.5566 9.5566 9.5801 9.5847 10.4369 10.4369 10.8190 10.8221 10.8815 10.8815 k = 0.3333 0.5774 0.4165 ( 7812 PWs) bands (ev): -0.4573 -0.4562 -0.4562 -0.4540 3.9521 3.9521 4.7046 4.7046 4.8971 5.0319 5.3252 5.3299 5.3299 5.4740 5.6354 5.6354 5.9562 5.9562 5.9720 6.1120 6.1206 6.1206 6.6234 6.6234 7.0449 7.1316 7.1316 7.1557 8.1766 8.1766 8.3345 8.3480 8.3975 8.3975 9.2114 9.2263 9.2263 9.2483 9.2864 9.2864 9.4913 9.4913 9.5058 9.5058 9.5342 9.5433 10.4143 10.4143 10.8056 10.8076 10.8596 10.8596 k = 0.3333 0.5774 0.4410 ( 7821 PWs) bands (ev): -0.4263 -0.4251 -0.4251 -0.4228 4.0073 4.0073 4.7254 4.7254 4.8951 5.0405 5.3259 5.3513 5.3513 5.4959 5.6548 5.6548 5.9693 5.9743 5.9743 6.1109 6.1257 6.1257 6.6135 6.6135 6.9450 7.0478 7.0478 7.0672 8.1980 8.1980 8.3653 8.3767 8.3923 8.3923 9.1933 9.1933 9.2269 9.2625 9.2810 9.2810 9.4284 9.4284 9.4642 9.4642 9.4901 9.5046 10.3902 10.3902 10.7882 10.7961 10.8383 10.8383 k = 0.3333 0.5774 0.4655 ( 7839 PWs) bands (ev): -0.3941 -0.3929 -0.3929 -0.3905 4.0648 4.0648 4.7452 4.7452 4.8930 5.0488 5.3250 5.3746 5.3746 5.5178 5.6717 5.6717 5.9655 5.9916 5.9916 6.1066 6.1299 6.1299 6.6022 6.6022 6.8483 6.9698 6.9698 6.9816 8.2187 8.2187 8.3886 8.3886 8.3972 8.4062 9.1550 9.1550 9.2390 9.2745 9.2788 9.2788 9.3670 9.3670 9.4260 9.4260 9.4479 9.4691 10.3646 10.3646 10.7708 10.7851 10.8181 10.8181 k = 0.3333 0.5774 0.4900 ( 7833 PWs) bands (ev): -0.3608 -0.3596 -0.3596 -0.3571 4.1243 4.1243 4.7639 4.7639 4.8910 5.0566 5.3224 5.3993 5.3993 5.5392 5.6854 5.6854 5.9605 6.0076 6.0076 6.0981 6.1337 6.1337 6.5895 6.5895 6.7567 6.8993 6.8993 6.8998 8.2372 8.2372 8.3878 8.3878 8.4297 8.4362 9.1172 9.1172 9.2466 9.2719 9.2719 9.2839 9.3085 9.3085 9.3921 9.3921 9.4078 9.4374 10.3371 10.3371 10.7541 10.7750 10.7997 10.7997 k = 0.3333 0.5774 0.5145 ( 7830 PWs) bands (ev): -0.3267 -0.3253 -0.3253 -0.3228 4.1857 4.1857 4.7813 4.7813 4.8889 5.0637 5.3179 5.4246 5.4246 5.5600 5.6950 5.6950 5.9539 6.0218 6.0218 6.0839 6.1378 6.1378 6.5753 6.5753 6.6720 6.8228 6.8379 6.8379 8.2514 8.2514 8.3915 8.3915 8.4627 8.4666 9.0817 9.0817 9.2433 9.2433 9.2486 9.2675 9.2675 9.2902 9.3636 9.3636 9.3702 9.4105 10.3077 10.3077 10.7389 10.7663 10.7834 10.7834 k = 0.3333 0.5774 0.5390 ( 7824 PWs) bands (ev): -0.2918 -0.2904 -0.2904 -0.2878 4.2488 4.2488 4.7974 4.7974 4.8867 5.0700 5.3110 5.4489 5.4489 5.5796 5.6998 5.6998 5.9457 6.0338 6.0338 6.0625 6.1434 6.1434 6.5596 6.5596 6.5965 6.7515 6.7864 6.7864 8.2595 8.2595 8.4012 8.4012 8.4957 8.4970 9.0488 9.0488 9.1897 9.1897 9.2441 9.2466 9.2466 9.2919 9.3365 9.3407 9.3407 9.3889 10.2760 10.2760 10.7259 10.7594 10.7699 10.7699 k = 0.3333 0.5774 0.5635 ( 7815 PWs) bands (ev): -0.2562 -0.2548 -0.2548 -0.2521 4.3134 4.3134 4.8123 4.8123 4.8845 5.0753 5.3016 5.4701 5.4701 5.5974 5.6997 5.6997 5.9356 6.0327 6.0440 6.0440 6.1515 6.1515 6.5323 6.5434 6.5434 6.6867 6.7451 6.7451 8.2609 8.2609 8.4174 8.4174 8.5272 8.5285 9.0191 9.0191 9.1360 9.1360 9.2228 9.2228 9.2332 9.2819 9.3137 9.3219 9.3219 9.3726 10.2418 10.2418 10.7157 10.7548 10.7593 10.7593 k = 0.3333 0.5774 0.5880 ( 7803 PWs) bands (ev): -0.2202 -0.2187 -0.2187 -0.2160 4.3791 4.3791 4.8260 4.8260 4.8821 5.0793 5.2895 5.4847 5.4847 5.6123 5.6961 5.6961 5.9239 5.9946 6.0538 6.0538 6.1623 6.1623 6.4807 6.5278 6.5278 6.6291 6.7128 6.7128 8.2566 8.2566 8.4387 8.4387 8.5570 8.5609 8.9925 8.9925 9.0841 9.0841 9.1965 9.1965 9.2172 9.2565 9.3047 9.3047 9.3055 9.3600 10.2049 10.2049 10.7086 10.7519 10.7519 10.7525 k = 0.3333 0.5774 0.6125 ( 7803 PWs) bands (ev): -0.1839 -0.1824 -0.1824 -0.1796 4.4458 4.4458 4.8387 4.8387 4.8794 5.0814 5.2747 5.4876 5.4876 5.6228 5.6929 5.6929 5.9109 5.9505 6.0652 6.0652 6.1753 6.1753 6.4413 6.5142 6.5142 6.5789 6.6878 6.6878 8.2481 8.2481 8.4634 8.4634 8.5862 8.5927 8.9691 8.9691 9.0345 9.0345 9.1697 9.1697 9.1981 9.2275 9.2872 9.2872 9.3002 9.3491 10.1653 10.1653 10.7050 10.7476 10.7476 10.7528 k = 0.3333 0.5774 0.6370 ( 7845 PWs) bands (ev): -0.1475 -0.1460 -0.1460 -0.1432 4.5131 4.5131 4.8503 4.8503 4.8764 5.0812 5.2576 5.4746 5.4746 5.6259 5.6943 5.6943 5.8970 5.9051 6.0797 6.0797 6.1898 6.1898 6.4124 6.5034 6.5034 6.5361 6.6683 6.6683 8.2366 8.2366 8.4903 8.4903 8.6146 8.6235 8.9486 8.9486 8.9874 8.9874 9.1433 9.1433 9.1776 9.1993 9.2687 9.2687 9.2939 9.3386 10.1230 10.1230 10.7049 10.7464 10.7464 10.7556 k = 0.3333 0.5774 0.6615 ( 7833 PWs) bands (ev): -0.1113 -0.1097 -0.1097 -0.1069 4.5806 4.5806 4.8612 4.8612 4.8729 5.0776 5.2390 5.4454 5.4454 5.6174 5.7015 5.7015 5.8655 5.8831 6.0979 6.0979 6.2051 6.2051 6.3918 6.4959 6.4959 6.5004 6.6527 6.6527 8.2229 8.2229 8.5183 8.5183 8.6420 8.6532 8.9292 8.9292 8.9447 8.9447 9.1180 9.1180 9.1570 9.1725 9.2489 9.2489 9.2860 9.3274 10.0780 10.0780 10.7082 10.7481 10.7481 10.7606 k = 0.3333 0.5774 0.6860 ( 7839 PWs) bands (ev): -0.0753 -0.0737 -0.0737 -0.0709 4.6479 4.6479 4.8687 4.8715 4.8715 5.0693 5.2204 5.4037 5.4037 5.5933 5.7121 5.7121 5.8383 5.8698 6.1197 6.1197 6.2209 6.2209 6.3771 6.4710 6.4918 6.4918 6.6400 6.6400 8.2076 8.2076 8.5469 8.5469 8.6683 8.6814 8.8964 8.8964 8.9207 8.9207 9.0941 9.0941 9.1367 9.1474 9.2279 9.2279 9.2768 9.3155 10.0305 10.0305 10.7146 10.7522 10.7522 10.7678 k = 0.3333 0.5774 0.7105 ( 7842 PWs) bands (ev): -0.0399 -0.0383 -0.0383 -0.0355 4.7141 4.7141 4.8635 4.8817 4.8817 5.0548 5.2036 5.3542 5.3542 5.5543 5.7233 5.7233 5.8250 5.8578 6.1441 6.1441 6.2371 6.2371 6.3666 6.4473 6.4908 6.4908 6.6296 6.6296 8.1910 8.1910 8.5754 8.5754 8.6931 8.7080 8.8573 8.8573 8.9084 8.9084 9.0718 9.0718 9.1172 9.1240 9.2059 9.2059 9.2667 9.3028 9.9809 9.9809 10.7238 10.7586 10.7586 10.7766 k = 0.3333 0.5774 0.7350 ( 7845 PWs) bands (ev): -0.0052 -0.0036 -0.0036 -0.0009 4.7776 4.7776 4.8572 4.8930 4.8930 5.0335 5.1902 5.3006 5.3006 5.5059 5.7328 5.7328 5.8217 5.8476 6.1697 6.1697 6.2541 6.2541 6.3591 6.4283 6.4927 6.4927 6.6211 6.6211 8.1735 8.1735 8.6035 8.6035 8.7163 8.7326 8.8200 8.8200 8.8994 8.8994 9.0512 9.0512 9.0987 9.1024 9.1834 9.1834 9.2563 9.2898 9.9295 9.9295 10.7353 10.7666 10.7666 10.7868 k = 0.3333 0.5774 0.7595 ( 7839 PWs) bands (ev): 0.0284 0.0300 0.0300 0.0326 4.8334 4.8334 4.8495 4.9098 4.9098 5.0058 5.1805 5.2461 5.2461 5.4543 5.7397 5.7397 5.8241 5.8395 6.1943 6.1943 6.2725 6.2725 6.3537 6.4131 6.4974 6.4974 6.6144 6.6144 8.1553 8.1553 8.6309 8.6309 8.7378 8.7551 8.7851 8.7851 8.8927 8.8927 9.0324 9.0324 9.0812 9.0824 9.1607 9.1607 9.2460 9.2770 9.8769 9.8769 10.7486 10.7760 10.7760 10.7980 k = 0.3333 0.5774 0.7840 ( 7845 PWs) bands (ev): 0.0607 0.0622 0.0622 0.0648 4.8401 4.8691 4.8691 4.9433 4.9433 4.9735 5.1736 5.1934 5.1934 5.4034 5.7432 5.7432 5.8289 5.8335 6.2156 6.2156 6.2932 6.2932 6.3499 6.4010 6.5045 6.5045 6.6099 6.6099 8.1367 8.1367 8.6573 8.6573 8.7529 8.7529 8.7573 8.7751 8.8880 8.8880 9.0156 9.0156 9.0639 9.0647 9.1383 9.1383 9.2365 9.2647 9.8235 9.8235 10.7631 10.7862 10.7862 10.8096 k = 0.3333 0.5774 0.8085 ( 7851 PWs) bands (ev): 0.0915 0.0929 0.0929 0.0954 4.8289 4.8841 4.8841 4.9386 4.9908 4.9908 5.1468 5.1468 5.1688 5.3558 5.7432 5.7432 5.8294 5.8345 6.2325 6.2325 6.3158 6.3158 6.3472 6.3914 6.5134 6.5134 6.6082 6.6082 8.1179 8.1179 8.6823 8.6823 8.7235 8.7235 8.7748 8.7926 8.8851 8.8851 9.0009 9.0009 9.0470 9.0492 9.1165 9.1165 9.2281 9.2536 9.7701 9.7701 10.7783 10.7969 10.7969 10.8214 k = 0.3333 0.5774 0.8330 ( 7863 PWs) bands (ev): 0.1204 0.1218 0.1218 0.1241 4.8157 4.8901 4.8901 4.9028 5.0265 5.0265 5.1215 5.1215 5.1652 5.3132 5.7397 5.7397 5.8273 5.8400 6.2451 6.2451 6.3387 6.3387 6.3455 6.3836 6.5228 6.5228 6.6106 6.6106 8.0990 8.0990 8.6954 8.6954 8.7071 8.7071 8.7901 8.8074 8.8835 8.8835 8.9883 8.9883 9.0315 9.0347 9.0955 9.0955 9.2213 9.2440 9.7173 9.7173 10.7938 10.8077 10.8077 10.8329 k = 0.3333 0.5774 0.8575 ( 7857 PWs) bands (ev): 0.1473 0.1485 0.1485 0.1506 4.8008 4.8677 4.8909 4.8909 5.0184 5.0184 5.1461 5.1461 5.1624 5.2764 5.7326 5.7326 5.8267 5.8449 6.2544 6.2544 6.3444 6.3601 6.3601 6.3774 6.5308 6.5308 6.6187 6.6187 8.0804 8.0804 8.6720 8.6720 8.7283 8.7283 8.8033 8.8195 8.8827 8.8827 8.9782 8.9782 9.0174 9.0211 9.0759 9.0759 9.2163 9.2361 9.6660 9.6660 10.8089 10.8182 10.8182 10.8438 k = 0.3333 0.5774 0.8820 ( 7857 PWs) bands (ev): 0.1717 0.1729 0.1729 0.1748 4.7847 4.8343 4.8858 4.8858 4.9928 4.9928 5.1600 5.1954 5.1954 5.2455 5.7222 5.7222 5.8274 5.8489 6.2614 6.2614 6.3440 6.3722 6.3789 6.3789 6.5359 6.5359 6.6330 6.6330 8.0623 8.0623 8.6508 8.6508 8.7484 8.7484 8.8144 8.8292 8.8824 8.8824 8.9707 8.9707 9.0047 9.0085 9.0578 9.0578 9.2130 9.2299 9.6169 9.6169 10.8234 10.8281 10.8281 10.8539 k = 0.3333 0.5774 0.9065 ( 7851 PWs) bands (ev): 0.1936 0.1946 0.1946 0.1963 4.7680 4.8037 4.8734 4.8734 4.9726 4.9726 5.1581 5.2205 5.2481 5.2481 5.7085 5.7085 5.8292 5.8518 6.2665 6.2665 6.3440 6.3679 6.3944 6.3944 6.5381 6.5381 6.6522 6.6522 8.0450 8.0450 8.6322 8.6322 8.7668 8.7668 8.8236 8.8366 8.8822 8.8822 8.9656 8.9656 8.9934 8.9969 9.0415 9.0415 9.2114 9.2255 9.5710 9.5710 10.8368 10.8372 10.8372 10.8628 k = 0.3333 0.5774 0.9310 ( 7845 PWs) bands (ev): 0.2126 0.2134 0.2134 0.2149 4.7518 4.7767 4.8551 4.8551 4.9613 4.9613 5.1564 5.2008 5.2996 5.2996 5.6917 5.6917 5.8317 5.8537 6.2704 6.2704 6.3445 6.3642 6.4070 6.4070 6.5385 6.5385 6.6737 6.6737 8.0291 8.0291 8.6165 8.6165 8.7831 8.7831 8.8311 8.8420 8.8819 8.8819 8.9624 8.9624 8.9835 8.9866 9.0275 9.0275 9.2110 9.2224 9.5293 9.5293 10.8453 10.8453 10.8489 10.8704 k = 0.3333 0.5774 0.9555 ( 7857 PWs) bands (ev): 0.2285 0.2291 0.2291 0.2304 4.7369 4.7536 4.8352 4.8352 4.9559 4.9559 5.1552 5.1857 5.3484 5.3484 5.6722 5.6722 5.8349 5.8544 6.2731 6.2731 6.3453 6.3610 6.4168 6.4168 6.5379 6.5379 6.6948 6.6948 8.0150 8.0150 8.6037 8.6037 8.7971 8.7971 8.8371 8.8459 8.8819 8.8819 8.9603 8.9603 8.9751 8.9777 9.0161 9.0161 9.2116 9.2205 9.4929 9.4929 10.8521 10.8521 10.8595 10.8765 k = 0.3333 0.5774 0.9800 ( 7863 PWs) bands (ev): 0.2412 0.2416 0.2416 0.2426 4.7244 4.7351 4.8172 4.8172 4.9536 4.9536 5.1545 5.1745 5.3933 5.3933 5.6505 5.6505 5.8383 5.8541 6.2751 6.2751 6.3465 6.3582 6.4241 6.4241 6.5370 6.5370 6.7133 6.7133 8.0032 8.0032 8.5936 8.5936 8.8084 8.8084 8.8418 8.8483 8.8826 8.8826 8.9579 8.9579 8.9684 8.9704 9.0080 9.0080 9.2128 9.2193 9.4629 9.4629 10.8575 10.8575 10.8683 10.8809 k = 0.3333 0.5774 1.0045 ( 7863 PWs) bands (ev): 0.2504 0.2506 0.2506 0.2514 4.7151 4.7214 4.8034 4.8034 4.9527 4.9527 5.1544 5.1664 5.4324 5.4324 5.6280 5.6280 5.8418 5.8529 6.2764 6.2764 6.3479 6.3557 6.4292 6.4292 6.5361 6.5361 6.7278 6.7278 7.9944 7.9944 8.5865 8.5865 8.8166 8.8166 8.8453 8.8496 8.8841 8.8841 8.9549 8.9549 8.9636 8.9649 9.0032 9.0032 9.2142 9.2184 9.4405 9.4405 10.8615 10.8615 10.8753 10.8836 k = 0.3333 0.5774 1.0290 ( 7869 PWs) bands (ev): 0.2560 0.2560 0.2561 0.2566 4.7097 4.7127 4.7948 4.7948 4.9523 4.9523 5.1553 5.1609 5.4621 5.4621 5.6085 5.6085 5.8452 5.8510 6.2771 6.2771 6.3495 6.3534 6.4323 6.4323 6.5355 6.5355 6.7369 6.7369 7.9889 7.9889 8.5822 8.5822 8.8214 8.8214 8.8478 8.8500 8.8858 8.8858 8.9521 8.9521 8.9608 8.9615 9.0011 9.0011 9.2155 9.2176 9.4265 9.4265 10.8639 10.8639 10.8803 10.8844 k = 0.3333 0.5774 1.0535 ( 7842 PWs) bands (ev): 0.2578 0.2578 0.2582 0.2582 4.7088 4.7088 4.7919 4.7919 4.9523 4.9523 5.1573 5.1573 5.4741 5.4741 5.5998 5.5998 5.8483 5.8483 6.2773 6.2773 6.3513 6.3513 6.4333 6.4333 6.5353 6.5353 6.7400 6.7400 7.9870 7.9870 8.5807 8.5807 8.8230 8.8230 8.8494 8.8494 8.8866 8.8866 8.9508 8.9508 8.9601 8.9601 9.0005 9.0005 9.2167 9.2167 9.4218 9.4218 10.8647 10.8647 10.8834 10.8834 Writing output data file Zr6Sb2Pt.save init_run : 4.75s CPU 14.17s WALL ( 1 calls) electrons : 1917.58s CPU 1931.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 1917.56s CPU 1931.29s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.95s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.09s CPU 0.57s WALL ( 1 calls) newd : 0.83s CPU 1.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.23s WALL ( 268 calls) cegterg : 1812.65s CPU 1822.79s WALL ( 1428 calls) Called by sum_band: Called by *egterg: h_psi : 951.04s CPU 968.74s WALL ( 28550 calls) s_psi : 85.86s CPU 86.31s WALL ( 28550 calls) g_psi : 2.41s CPU 2.47s WALL ( 26854 calls) cdiaghg : 533.23s CPU 527.18s WALL ( 27122 calls) cegterg:over : 148.36s CPU 141.23s WALL ( 26854 calls) cegterg:upda : 48.18s CPU 57.00s WALL ( 26854 calls) cegterg:last : 35.63s CPU 37.16s WALL ( 3840 calls) Called by h_psi: h_psi:vloc : 734.60s CPU 748.10s WALL ( 28550 calls) h_psi:vnl : 215.04s CPU 217.64s WALL ( 28550 calls) add_vuspsi : 79.07s CPU 89.26s WALL ( 28550 calls) General routines calbec : 135.87s CPU 128.17s WALL ( 28550 calls) fft : 0.19s CPU 1.18s WALL ( 19 calls) ffts : 0.01s CPU 0.09s WALL ( 4 calls) fftw : 690.03s CPU 696.85s WALL ( 2436532 calls) interpolate : 0.03s CPU 0.11s WALL ( 4 calls) davcio : 0.06s CPU 2.39s WALL ( 536 calls) Parallel routines fft_scatter : 421.52s CPU 421.20s WALL ( 2436555 calls) PWSCF : 33m 2.21s CPU 35m26.98s WALL This run was terminated on: 6:31:48 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=