Program PWSCF v.5.1.1 starts on 1Nov2015 at 11:43: 9 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: ./NbCu3Se4.save/ file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 36 10 1869 1137 172 Max 52 37 11 1873 1149 179 Sum 2425 1749 497 89775 54891 8385 bravais-lattice index = 14 lattice parameter (alat) = 10.6845 a.u. unit-cell volume = 1219.7306 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.684511 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 219 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816326 0.0816326), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938775 0.1938775), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183673 0.4183673), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 Dense grid: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 54891 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 288, 84) NL pseudopotentials 0.36 Mb ( 144, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1870) G-vector shells 0.00 Mb ( 457) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 288, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 2, 84) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./NbCu3Se4.save/charge-density.dat Starting wfc are 112 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 46.3 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 55.9 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 67.1 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.7 secs Computing kpt #: 5 total cpu time spent up to now is 85.8 secs Computing kpt #: 6 total cpu time spent up to now is 93.5 secs Computing kpt #: 7 total cpu time spent up to now is 100.6 secs Computing kpt #: 8 total cpu time spent up to now is 107.1 secs Computing kpt #: 9 total cpu time spent up to now is 113.3 secs Computing kpt #: 10 total cpu time spent up to now is 119.0 secs Computing kpt #: 11 total cpu time spent up to now is 124.8 secs Computing kpt #: 12 total cpu time spent up to now is 130.5 secs Computing kpt #: 13 total cpu time spent up to now is 136.2 secs Computing kpt #: 14 total cpu time spent up to now is 141.3 secs Computing kpt #: 15 total cpu time spent up to now is 146.7 secs Computing kpt #: 16 total cpu time spent up to now is 151.9 secs Computing kpt #: 17 total cpu time spent up to now is 157.3 secs Computing kpt #: 18 total cpu time spent up to now is 162.0 secs Computing kpt #: 19 total cpu time spent up to now is 166.8 secs Computing kpt #: 20 total cpu time spent up to now is 171.6 secs Computing kpt #: 21 total cpu time spent up to now is 176.4 secs Computing kpt #: 22 total cpu time spent up to now is 181.4 secs Computing kpt #: 23 total cpu time spent up to now is 186.1 secs Computing kpt #: 24 total cpu time spent up to now is 190.7 secs Computing kpt #: 25 total cpu time spent up to now is 195.3 secs Computing kpt #: 26 total cpu time spent up to now is 199.8 secs Computing kpt #: 27 total cpu time spent up to now is 204.6 secs Computing kpt #: 28 total cpu time spent up to now is 209.3 secs Computing kpt #: 29 total cpu time spent up to now is 214.0 secs Computing kpt #: 30 total cpu time spent up to now is 218.6 secs Computing kpt #: 31 total cpu time spent up to now is 223.2 secs Computing kpt #: 32 total cpu time spent up to now is 228.0 secs Computing kpt #: 33 total cpu time spent up to now is 232.9 secs Computing kpt #: 34 total cpu time spent up to now is 237.6 secs Computing kpt #: 35 total cpu time spent up to now is 242.5 secs Computing kpt #: 36 total cpu time spent up to now is 247.6 secs Computing kpt #: 37 total cpu time spent up to now is 252.5 secs Computing kpt #: 38 total cpu time spent up to now is 257.4 secs Computing kpt #: 39 total cpu time spent up to now is 262.4 secs Computing kpt #: 40 total cpu time spent up to now is 267.3 secs Computing kpt #: 41 total cpu time spent up to now is 272.3 secs Computing kpt #: 42 total cpu time spent up to now is 277.5 secs Computing kpt #: 43 total cpu time spent up to now is 282.4 secs Computing kpt #: 44 total cpu time spent up to now is 287.2 secs Computing kpt #: 45 total cpu time spent up to now is 291.8 secs Computing kpt #: 46 total cpu time spent up to now is 296.2 secs Computing kpt #: 47 total cpu time spent up to now is 300.4 secs Computing kpt #: 48 total cpu time spent up to now is 304.7 secs Computing kpt #: 49 total cpu time spent up to now is 308.8 secs Computing kpt #: 50 total cpu time spent up to now is 313.0 secs Computing kpt #: 51 total cpu time spent up to now is 317.1 secs Computing kpt #: 52 total cpu time spent up to now is 321.3 secs Computing kpt #: 53 total cpu time spent up to now is 325.7 secs Computing kpt #: 54 total cpu time spent up to now is 330.0 secs Computing kpt #: 55 total cpu time spent up to now is 334.1 secs Computing kpt #: 56 total cpu time spent up to now is 338.3 secs Computing kpt #: 57 total cpu time spent up to now is 342.3 secs Computing kpt #: 58 total cpu time spent up to now is 346.3 secs Computing kpt #: 59 total cpu time spent up to now is 350.1 secs Computing kpt #: 60 total cpu time spent up to now is 354.2 secs Computing kpt #: 61 total cpu time spent up to now is 358.3 secs Computing kpt #: 62 total cpu time spent up to now is 364.2 secs Computing kpt #: 63 total cpu time spent up to now is 368.8 secs Computing kpt #: 64 total cpu time spent up to now is 373.0 secs Computing kpt #: 65 total cpu time spent up to now is 377.3 secs Computing kpt #: 66 total cpu time spent up to now is 381.4 secs Computing kpt #: 67 total cpu time spent up to now is 385.7 secs Computing kpt #: 68 total cpu time spent up to now is 390.0 secs Computing kpt #: 69 total cpu time spent up to now is 394.5 secs Computing kpt #: 70 total cpu time spent up to now is 399.3 secs Computing kpt #: 71 total cpu time spent up to now is 404.8 secs Computing kpt #: 72 total cpu time spent up to now is 410.2 secs Computing kpt #: 73 total cpu time spent up to now is 415.4 secs Computing kpt #: 74 total cpu time spent up to now is 420.7 secs Computing kpt #: 75 total cpu time spent up to now is 425.8 secs Computing kpt #: 76 total cpu time spent up to now is 431.1 secs Computing kpt #: 77 total cpu time spent up to now is 436.3 secs Computing kpt #: 78 total cpu time spent up to now is 441.4 secs Computing kpt #: 79 total cpu time spent up to now is 446.5 secs Computing kpt #: 80 total cpu time spent up to now is 451.5 secs Computing kpt #: 81 total cpu time spent up to now is 457.2 secs Computing kpt #: 82 total cpu time spent up to now is 464.4 secs Computing kpt #: 83 total cpu time spent up to now is 471.9 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 482.0 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 492.0 secs Computing kpt #: 86 total cpu time spent up to now is 500.0 secs Computing kpt #: 87 total cpu time spent up to now is 508.0 secs Computing kpt #: 88 total cpu time spent up to now is 515.8 secs Computing kpt #: 89 total cpu time spent up to now is 522.9 secs Computing kpt #: 90 total cpu time spent up to now is 531.0 secs Computing kpt #: 91 total cpu time spent up to now is 540.3 secs Computing kpt #: 92 total cpu time spent up to now is 548.8 secs Computing kpt #: 93 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 559.1 secs Computing kpt #: 94 total cpu time spent up to now is 568.7 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 578.9 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 589.0 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 599.2 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 609.2 secs Computing kpt #: 99 total cpu time spent up to now is 613.9 secs Computing kpt #: 100 total cpu time spent up to now is 618.5 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 628.4 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 638.2 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 648.1 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 658.1 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 669.9 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 679.9 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 689.7 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 699.6 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 709.3 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 719.2 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 729.0 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 739.3 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 749.2 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 759.1 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 769.0 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 778.8 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 788.7 secs Computing kpt #: 118 total cpu time spent up to now is 794.3 secs Computing kpt #: 119 total cpu time spent up to now is 799.9 secs Computing kpt #: 120 total cpu time spent up to now is 805.5 secs Computing kpt #: 121 total cpu time spent up to now is 811.1 secs Computing kpt #: 122 total cpu time spent up to now is 815.8 secs Computing kpt #: 123 total cpu time spent up to now is 820.5 secs Computing kpt #: 124 total cpu time spent up to now is 825.1 secs Computing kpt #: 125 total cpu time spent up to now is 830.0 secs Computing kpt #: 126 total cpu time spent up to now is 834.7 secs Computing kpt #: 127 total cpu time spent up to now is 839.4 secs Computing kpt #: 128 total cpu time spent up to now is 844.0 secs Computing kpt #: 129 total cpu time spent up to now is 848.9 secs Computing kpt #: 130 total cpu time spent up to now is 853.4 secs Computing kpt #: 131 total cpu time spent up to now is 857.8 secs Computing kpt #: 132 total cpu time spent up to now is 862.3 secs Computing kpt #: 133 total cpu time spent up to now is 866.8 secs Computing kpt #: 134 total cpu time spent up to now is 871.0 secs Computing kpt #: 135 total cpu time spent up to now is 875.5 secs Computing kpt #: 136 total cpu time spent up to now is 879.8 secs Computing kpt #: 137 total cpu time spent up to now is 884.1 secs Computing kpt #: 138 total cpu time spent up to now is 888.4 secs Computing kpt #: 139 total cpu time spent up to now is 892.7 secs Computing kpt #: 140 total cpu time spent up to now is 897.0 secs Computing kpt #: 141 total cpu time spent up to now is 901.4 secs Computing kpt #: 142 total cpu time spent up to now is 905.6 secs Computing kpt #: 143 total cpu time spent up to now is 910.0 secs Computing kpt #: 144 total cpu time spent up to now is 914.3 secs Computing kpt #: 145 total cpu time spent up to now is 918.7 secs Computing kpt #: 146 total cpu time spent up to now is 923.1 secs Computing kpt #: 147 total cpu time spent up to now is 927.5 secs Computing kpt #: 148 total cpu time spent up to now is 932.0 secs Computing kpt #: 149 total cpu time spent up to now is 936.3 secs Computing kpt #: 150 total cpu time spent up to now is 940.5 secs Computing kpt #: 151 total cpu time spent up to now is 945.0 secs Computing kpt #: 152 total cpu time spent up to now is 949.4 secs Computing kpt #: 153 total cpu time spent up to now is 953.8 secs Computing kpt #: 154 total cpu time spent up to now is 958.2 secs Computing kpt #: 155 total cpu time spent up to now is 963.8 secs Computing kpt #: 156 total cpu time spent up to now is 968.9 secs Computing kpt #: 157 total cpu time spent up to now is 973.4 secs Computing kpt #: 158 total cpu time spent up to now is 977.7 secs Computing kpt #: 159 total cpu time spent up to now is 982.3 secs Computing kpt #: 160 total cpu time spent up to now is 986.3 secs Computing kpt #: 161 total cpu time spent up to now is 990.5 secs Computing kpt #: 162 total cpu time spent up to now is 994.6 secs Computing kpt #: 163 total cpu time spent up to now is 998.7 secs Computing kpt #: 164 total cpu time spent up to now is 1003.1 secs Computing kpt #: 165 total cpu time spent up to now is 1007.3 secs Computing kpt #: 166 total cpu time spent up to now is 1011.4 secs Computing kpt #: 167 total cpu time spent up to now is 1015.6 secs Computing kpt #: 168 total cpu time spent up to now is 1019.7 secs Computing kpt #: 169 total cpu time spent up to now is 1023.8 secs Computing kpt #: 170 total cpu time spent up to now is 1028.0 secs Computing kpt #: 171 total cpu time spent up to now is 1032.1 secs Computing kpt #: 172 total cpu time spent up to now is 1036.3 secs Computing kpt #: 173 total cpu time spent up to now is 1040.4 secs Computing kpt #: 174 total cpu time spent up to now is 1044.8 secs Computing kpt #: 175 total cpu time spent up to now is 1049.2 secs Computing kpt #: 176 total cpu time spent up to now is 1053.6 secs Computing kpt #: 177 total cpu time spent up to now is 1058.0 secs Computing kpt #: 178 total cpu time spent up to now is 1062.8 secs Computing kpt #: 179 total cpu time spent up to now is 1067.6 secs Computing kpt #: 180 total cpu time spent up to now is 1072.7 secs Computing kpt #: 181 total cpu time spent up to now is 1077.7 secs Computing kpt #: 182 total cpu time spent up to now is 1082.5 secs Computing kpt #: 183 total cpu time spent up to now is 1087.8 secs Computing kpt #: 184 total cpu time spent up to now is 1092.7 secs Computing kpt #: 185 total cpu time spent up to now is 1097.4 secs Computing kpt #: 186 total cpu time spent up to now is 1102.2 secs Computing kpt #: 187 total cpu time spent up to now is 1107.0 secs Computing kpt #: 188 total cpu time spent up to now is 1111.8 secs Computing kpt #: 189 total cpu time spent up to now is 1116.6 secs Computing kpt #: 190 total cpu time spent up to now is 1121.2 secs Computing kpt #: 191 total cpu time spent up to now is 1125.1 secs Computing kpt #: 192 total cpu time spent up to now is 1129.0 secs Computing kpt #: 193 total cpu time spent up to now is 1132.9 secs Computing kpt #: 194 total cpu time spent up to now is 1136.8 secs Computing kpt #: 195 total cpu time spent up to now is 1140.7 secs Computing kpt #: 196 total cpu time spent up to now is 1144.6 secs Computing kpt #: 197 total cpu time spent up to now is 1148.7 secs Computing kpt #: 198 total cpu time spent up to now is 1152.7 secs Computing kpt #: 199 total cpu time spent up to now is 1156.8 secs Computing kpt #: 200 total cpu time spent up to now is 1160.7 secs Computing kpt #: 201 total cpu time spent up to now is 1165.0 secs Computing kpt #: 202 total cpu time spent up to now is 1169.0 secs Computing kpt #: 203 total cpu time spent up to now is 1173.1 secs Computing kpt #: 204 total cpu time spent up to now is 1177.2 secs Computing kpt #: 205 total cpu time spent up to now is 1181.5 secs Computing kpt #: 206 total cpu time spent up to now is 1185.7 secs Computing kpt #: 207 total cpu time spent up to now is 1190.0 secs Computing kpt #: 208 total cpu time spent up to now is 1194.2 secs Computing kpt #: 209 total cpu time spent up to now is 1198.7 secs Computing kpt #: 210 total cpu time spent up to now is 1203.1 secs Computing kpt #: 211 total cpu time spent up to now is 1207.6 secs Computing kpt #: 212 total cpu time spent up to now is 1212.0 secs Computing kpt #: 213 total cpu time spent up to now is 1216.8 secs Computing kpt #: 214 total cpu time spent up to now is 1221.2 secs Computing kpt #: 215 total cpu time spent up to now is 1225.6 secs Computing kpt #: 216 total cpu time spent up to now is 1230.0 secs Computing kpt #: 217 total cpu time spent up to now is 1234.3 secs Computing kpt #: 218 total cpu time spent up to now is 1238.6 secs Computing kpt #: 219 total cpu time spent up to now is 1242.9 secs ethr = 1.43E-11, avg # of iterations = 43.7 total cpu time spent up to now is 1243.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0384 -7.0384 -6.0631 -6.0631 -6.0354 -6.0354 -6.0354 -6.0354 0.9869 0.9869 0.9869 0.9869 1.8335 1.8335 2.6587 2.6587 2.7289 2.7289 2.7289 2.7289 3.2488 3.2488 3.3573 3.3573 3.3573 3.3573 3.7548 3.7548 3.7548 3.7548 3.7944 3.7944 3.7944 3.7944 3.8258 3.8258 4.4385 4.4385 4.4667 4.4667 4.4667 4.4667 4.6489 4.6489 4.6489 4.6489 4.6604 4.6604 4.9544 4.9544 5.0599 5.0599 5.1425 5.1425 5.1425 5.1425 6.1817 6.1817 6.1817 6.1817 6.2037 6.2037 8.2915 8.2915 8.2915 8.2915 8.3283 8.3283 8.5079 8.5079 8.5079 8.5079 8.5867 8.5867 11.7785 11.7785 k = 0.0000 0.0179-0.0000 ( 6879 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0378 -7.0378 -6.0633 -6.0633 -6.0360 -6.0360 -6.0354 -6.0354 0.9875 0.9875 0.9886 0.9886 1.8344 1.8344 2.6583 2.6583 2.7276 2.7276 2.7295 2.7295 3.2481 3.2481 3.3550 3.3550 3.3579 3.3579 3.7457 3.7457 3.7577 3.7577 3.7941 3.7941 3.8000 3.8000 3.8272 3.8272 4.4371 4.4371 4.4620 4.4620 4.4709 4.4709 4.6473 4.6473 4.6501 4.6501 4.6608 4.6608 4.9546 4.9546 5.0598 5.0598 5.1390 5.1390 5.1452 5.1452 6.1787 6.1787 6.1817 6.1817 6.2023 6.2023 8.2890 8.2890 8.2930 8.2930 8.3284 8.3284 8.4914 8.4914 8.5092 8.5092 8.6126 8.6126 11.7777 11.7777 k = 0.0000 0.0357-0.0000 ( 6895 PWs) bands (ev): -48.4975 -48.4975 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0358 -7.0358 -6.0642 -6.0642 -6.0375 -6.0375 -6.0354 -6.0354 0.9897 0.9897 0.9928 0.9928 1.8370 1.8370 2.6572 2.6572 2.7250 2.7250 2.7305 2.7305 3.2459 3.2459 3.3506 3.3506 3.3573 3.3573 3.7306 3.7306 3.7592 3.7592 3.7950 3.7950 3.8087 3.8087 3.8326 3.8326 4.4328 4.4328 4.4579 4.4579 4.4739 4.4739 4.6455 4.6455 4.6505 4.6505 4.6621 4.6621 4.9553 4.9553 5.0593 5.0593 5.1345 5.1345 5.1470 5.1470 6.1703 6.1703 6.1806 6.1806 6.1989 6.1989 8.2807 8.2807 8.2974 8.2974 8.3293 8.3293 8.4679 8.4679 8.5133 8.5133 8.6647 8.6647 11.7758 11.7758 k = 0.0000 0.0536-0.0000 ( 6879 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0326 -7.0326 -6.0659 -6.0659 -6.0398 -6.0398 -6.0354 -6.0354 0.9934 0.9934 0.9998 0.9998 1.8415 1.8415 2.6550 2.6550 2.7216 2.7216 2.7322 2.7322 3.2421 3.2421 3.3440 3.3440 3.3560 3.3560 3.7127 3.7127 3.7611 3.7611 3.7967 3.7967 3.8143 3.8143 3.8440 3.8440 4.4254 4.4254 4.4550 4.4550 4.4755 4.4755 4.6438 4.6438 4.6503 4.6503 4.6640 4.6640 4.9564 4.9564 5.0585 5.0585 5.1291 5.1291 5.1481 5.1481 6.1555 6.1555 6.1786 6.1786 6.1946 6.1946 8.2652 8.2652 8.3046 8.3046 8.3321 8.3321 8.4530 8.4530 8.5200 8.5200 8.7276 8.7276 11.7728 11.7728 k = 0.0000 0.0714-0.0000 ( 6879 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0423 -24.0423 -24.0422 -24.0422 -7.0280 -7.0280 -6.0688 -6.0688 -6.0425 -6.0425 -6.0354 -6.0354 0.9986 0.9986 1.0096 1.0096 1.8477 1.8477 2.6511 2.6511 2.7176 2.7176 2.7344 2.7344 3.2363 3.2363 3.3356 3.3356 3.3539 3.3539 3.6931 3.6931 3.7634 3.7634 3.7989 3.7989 3.8170 3.8170 3.8594 3.8594 4.4156 4.4156 4.4529 4.4529 4.4753 4.4753 4.6423 4.6423 4.6495 4.6495 4.6663 4.6663 4.9578 4.9578 5.0573 5.0573 5.1229 5.1229 5.1486 5.1486 6.1343 6.1343 6.1759 6.1759 6.1897 6.1897 8.2431 8.2431 8.3143 8.3143 8.3372 8.3372 8.4484 8.4484 8.5291 8.5291 8.7979 8.7979 11.7687 11.7687 k = 0.0000 0.0893-0.0000 ( 6867 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0423 -24.0423 -24.0422 -24.0422 -7.0222 -7.0222 -6.0733 -6.0733 -6.0451 -6.0451 -6.0354 -6.0354 1.0053 1.0053 1.0221 1.0221 1.8558 1.8558 2.6447 2.6447 2.7140 2.7140 2.7373 2.7373 3.2281 3.2281 3.3260 3.3260 3.3512 3.3512 3.6720 3.6720 3.7662 3.7662 3.8017 3.8017 3.8188 3.8188 3.8767 3.8767 4.4041 4.4041 4.4513 4.4513 4.4733 4.4733 4.6410 4.6410 4.6481 4.6481 4.6688 4.6688 4.9595 4.9595 5.0557 5.0557 5.1160 5.1160 5.1487 5.1487 6.1076 6.1076 6.1726 6.1726 6.1843 6.1843 8.2171 8.2171 8.3259 8.3259 8.3447 8.3447 8.4520 8.4520 8.5404 8.5404 8.8742 8.8742 11.7635 11.7635 k = 0.0000 0.1071-0.0000 ( 6867 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0424 -24.0424 -24.0422 -24.0422 -7.0151 -7.0151 -6.0799 -6.0799 -6.0472 -6.0472 -6.0354 -6.0354 1.0134 1.0134 1.0373 1.0373 1.8656 1.8656 2.6350 2.6350 2.7116 2.7116 2.7407 2.7407 3.2170 3.2170 3.3160 3.3160 3.3480 3.3480 3.6495 3.6495 3.7694 3.7694 3.8050 3.8050 3.8203 3.8203 3.8948 3.8948 4.3914 4.3914 4.4497 4.4497 4.4695 4.4695 4.6398 4.6398 4.6466 4.6466 4.6714 4.6714 4.9612 4.9612 5.0535 5.0535 5.1085 5.1085 5.1486 5.1486 6.0762 6.0762 6.1687 6.1687 6.1782 6.1782 8.1895 8.1895 8.3383 8.3383 8.3552 8.3552 8.4615 8.4615 8.5538 8.5538 8.9559 8.9559 11.7575 11.7575 k = 0.0000 0.1250-0.0000 ( 6867 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0424 -24.0424 -24.0422 -24.0422 -7.0067 -7.0067 -6.0885 -6.0885 -6.0487 -6.0487 -6.0354 -6.0354 1.0228 1.0228 1.0552 1.0552 1.8773 1.8773 2.6217 2.6217 2.7107 2.7107 2.7447 2.7447 3.2024 3.2024 3.3064 3.3064 3.3441 3.3441 3.6255 3.6255 3.7728 3.7728 3.8088 3.8088 3.8218 3.8218 3.9137 3.9137 4.3778 4.3778 4.4480 4.4480 4.4643 4.4643 4.6381 4.6381 4.6449 4.6449 4.6739 4.6739 4.9629 4.9629 5.0508 5.0508 5.1007 5.1007 5.1483 5.1483 6.0410 6.0410 6.1643 6.1643 6.1715 6.1715 8.1618 8.1618 8.3503 8.3503 8.3693 8.3693 8.4752 8.4752 8.5689 8.5689 9.0425 9.0425 11.7507 11.7507 k = 0.0000 0.1429-0.0000 ( 6863 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0425 -24.0425 -24.0422 -24.0422 -6.9972 -6.9972 -6.0990 -6.0990 -6.0497 -6.0497 -6.0354 -6.0354 1.0335 1.0335 1.0756 1.0756 1.8908 1.8908 2.6049 2.6049 2.7114 2.7114 2.7492 2.7492 3.1843 3.1843 3.2975 3.2975 3.3397 3.3397 3.5998 3.5998 3.7765 3.7765 3.8129 3.8129 3.8234 3.8234 3.9330 3.9330 4.3638 4.3638 4.4457 4.4457 4.4580 4.4580 4.6358 4.6358 4.6432 4.6432 4.6764 4.6764 4.9646 4.9646 5.0476 5.0476 5.0930 5.0930 5.1481 5.1481 6.0028 6.0028 6.1595 6.1595 6.1644 6.1644 8.1350 8.1350 8.3616 8.3616 8.3867 8.3867 8.4919 8.4919 8.5855 8.5855 9.1333 9.1333 11.7434 11.7434 k = 0.0000 0.1607-0.0000 ( 6855 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0426 -24.0426 -24.0422 -24.0422 -6.9865 -6.9865 -6.1112 -6.1112 -6.0504 -6.0504 -6.0354 -6.0354 1.0454 1.0454 1.0984 1.0984 1.9061 1.9061 2.5848 2.5848 2.7134 2.7134 2.7541 2.7541 3.1628 3.1628 3.2897 3.2897 3.3349 3.3349 3.5723 3.5723 3.7804 3.7804 3.8172 3.8172 3.8252 3.8252 3.9528 3.9528 4.3495 4.3495 4.4423 4.4423 4.4515 4.4515 4.6327 4.6327 4.6416 4.6416 4.6787 4.6787 4.9660 4.9660 5.0441 5.0441 5.0855 5.0855 5.1480 5.1480 5.9624 5.9624 6.1542 6.1542 6.1570 6.1570 8.1094 8.1094 8.3725 8.3725 8.4064 8.4064 8.5109 8.5109 8.6032 8.6032 9.2279 9.2279 11.7356 11.7356 k = 0.0000 0.1786-0.0000 ( 6851 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0426 -24.0426 -24.0422 -24.0422 -6.9746 -6.9746 -6.1250 -6.1250 -6.0508 -6.0508 -6.0354 -6.0354 1.0585 1.0585 1.1237 1.1237 1.9232 1.9232 2.5620 2.5620 2.7163 2.7163 2.7595 2.7595 3.1382 3.1382 3.2828 3.2828 3.3295 3.3295 3.5429 3.5429 3.7846 3.7846 3.8217 3.8217 3.8272 3.8272 3.9730 3.9730 4.3352 4.3352 4.4361 4.4361 4.4465 4.4465 4.6288 4.6288 4.6395 4.6395 4.6807 4.6807 4.9672 4.9672 5.0404 5.0404 5.0785 5.0785 5.1481 5.1481 5.9206 5.9206 6.1475 6.1475 6.1505 6.1505 8.0852 8.0852 8.3833 8.3833 8.4277 8.4277 8.5315 8.5315 8.6216 8.6216 9.3257 9.3257 11.7275 11.7275 k = 0.0000 0.1964-0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0427 -24.0427 -24.0422 -24.0422 -6.9616 -6.9616 -6.1401 -6.1401 -6.0511 -6.0511 -6.0354 -6.0354 1.0726 1.0726 1.1513 1.1513 1.9421 1.9421 2.5366 2.5366 2.7200 2.7200 2.7652 2.7652 3.1111 3.1111 3.2766 3.2766 3.3235 3.3235 3.5116 3.5116 3.7889 3.7889 3.8263 3.8263 3.8293 3.8293 3.9936 3.9936 4.3211 4.3211 4.4276 4.4276 4.4430 4.4430 4.6243 4.6243 4.6365 4.6365 4.6823 4.6823 4.9681 4.9681 5.0366 5.0366 5.0724 5.0724 5.1484 5.1484 5.8779 5.8779 6.1395 6.1395 6.1450 6.1450 8.0625 8.0625 8.3941 8.3941 8.4498 8.4498 8.5531 8.5531 8.6405 8.6405 9.4262 9.4262 11.7194 11.7194 k = 0.0000 0.2143-0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0428 -24.0428 -24.0422 -24.0422 -6.9476 -6.9476 -6.1565 -6.1565 -6.0513 -6.0513 -6.0354 -6.0354 1.0877 1.0877 1.1810 1.1810 1.9629 1.9629 2.5090 2.5090 2.7242 2.7242 2.7711 2.7711 3.0821 3.0821 3.2711 3.2711 3.3169 3.3169 3.4785 3.4785 3.7934 3.7934 3.8306 3.8306 3.8319 3.8319 4.0144 4.0144 4.3073 4.3073 4.4181 4.4181 4.4398 4.4398 4.6192 4.6192 4.6326 4.6326 4.6834 4.6834 4.9686 4.9686 5.0329 5.0329 5.0674 5.0674 5.1489 5.1489 5.8349 5.8349 6.1311 6.1311 6.1397 6.1397 8.0414 8.0414 8.4047 8.4047 8.4725 8.4725 8.5753 8.5753 8.6596 8.6596 9.5287 9.5287 11.7112 11.7112 k = 0.0000 0.2321-0.0000 ( 6844 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0429 -24.0429 -24.0422 -24.0422 -6.9327 -6.9327 -6.1740 -6.1740 -6.0514 -6.0514 -6.0354 -6.0354 1.1035 1.1035 1.2128 1.2128 1.9855 1.9855 2.4793 2.4793 2.7289 2.7289 2.7774 2.7774 3.0515 3.0515 3.2660 3.2660 3.3096 3.3096 3.4438 3.4438 3.7981 3.7981 3.8338 3.8338 3.8357 3.8357 4.0356 4.0356 4.2940 4.2940 4.4082 4.4082 4.4366 4.4366 4.6138 4.6138 4.6276 4.6276 4.6838 4.6838 4.9689 4.9689 5.0292 5.0292 5.0639 5.0639 5.1497 5.1497 5.7923 5.7923 6.1227 6.1227 6.1346 6.1346 8.0217 8.0217 8.4152 8.4152 8.4954 8.4954 8.5978 8.5978 8.6785 8.6785 9.6328 9.6328 11.7030 11.7030 k = 0.0000 0.2500-0.0000 ( 6836 PWs) bands (ev): -48.4972 -48.4972 -26.1243 -26.1243 -24.0430 -24.0430 -24.0422 -24.0422 -6.9168 -6.9168 -6.1925 -6.1925 -6.0514 -6.0514 -6.0354 -6.0354 1.1200 1.1200 1.2466 1.2466 2.0098 2.0098 2.4478 2.4478 2.7339 2.7339 2.7838 2.7838 3.0200 3.0200 3.2613 3.2613 3.3009 3.3009 3.4081 3.4081 3.8030 3.8030 3.8365 3.8365 3.8400 3.8400 4.0570 4.0570 4.2814 4.2814 4.3982 4.3982 4.4330 4.4330 4.6080 4.6080 4.6213 4.6213 4.6832 4.6832 4.9690 4.9690 5.0257 5.0257 5.0622 5.0622 5.1506 5.1506 5.7502 5.7502 6.1143 6.1143 6.1296 6.1296 8.0036 8.0036 8.4254 8.4254 8.5180 8.5180 8.6201 8.6201 8.6969 8.6969 9.7376 9.7376 11.6949 11.6949 k = 0.0000 0.2679-0.0000 ( 6832 PWs) bands (ev): -48.4972 -48.4972 -26.1244 -26.1244 -24.0431 -24.0431 -24.0422 -24.0422 -6.9000 -6.9000 -6.2119 -6.2119 -6.0514 -6.0514 -6.0354 -6.0354 1.1370 1.1370 1.2821 1.2821 2.0358 2.0358 2.4146 2.4146 2.7391 2.7391 2.7902 2.7902 2.9878 2.9878 3.2568 3.2568 3.2896 3.2896 3.3730 3.3730 3.8081 3.8081 3.8393 3.8393 3.8442 3.8442 4.0784 4.0784 4.2695 4.2695 4.3885 4.3885 4.4290 4.4290 4.6019 4.6019 4.6139 4.6139 4.6815 4.6815 4.9691 4.9691 5.0222 5.0222 5.0624 5.0624 5.1518 5.1518 5.7091 5.7091 6.1061 6.1061 6.1249 6.1249 7.9869 7.9869 8.4353 8.4353 8.5401 8.5401 8.6419 8.6419 8.7147 8.7147 9.8427 9.8427 11.6868 11.6868 k = 0.0000 0.2857-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0432 -24.0432 -24.0422 -24.0422 -6.8825 -6.8825 -6.2320 -6.2320 -6.0514 -6.0514 -6.0354 -6.0354 1.1542 1.1542 1.3193 1.3193 2.0634 2.0634 2.3801 2.3801 2.7443 2.7443 2.7966 2.7966 2.9556 2.9556 3.2517 3.2517 3.2734 3.2734 3.3417 3.3417 3.8132 3.8132 3.8422 3.8422 3.8482 3.8482 4.0999 4.0999 4.2584 4.2584 4.3789 4.3789 4.4245 4.4245 4.5955 4.5955 4.6057 4.6057 4.6785 4.6785 4.9692 4.9692 5.0187 5.0187 5.0643 5.0643 5.1532 5.1532 5.6693 5.6693 6.0982 6.0982 6.1204 6.1204 7.9717 7.9717 8.4448 8.4448 8.5614 8.5614 8.6629 8.6629 8.7316 8.7316 9.9472 9.9472 11.6784 11.6784 k = 0.0000 0.3036-0.0000 ( 6852 PWs) bands (ev): -48.4973 -48.4973 -26.1245 -26.1245 -24.0433 -24.0433 -24.0422 -24.0422 -6.8643 -6.8643 -6.2528 -6.2528 -6.0513 -6.0513 -6.0354 -6.0354 1.1716 1.1716 1.3579 1.3579 2.0923 2.0923 2.3445 2.3445 2.7496 2.7496 2.8030 2.8030 2.9237 2.9237 3.2388 3.2388 3.2554 3.2554 3.3187 3.3187 3.8185 3.8185 3.8452 3.8452 3.8520 3.8520 4.1213 4.1213 4.2483 4.2483 4.3699 4.3699 4.4198 4.4198 4.5887 4.5887 4.5972 4.5972 4.6744 4.6744 4.9696 4.9696 5.0153 5.0153 5.0681 5.0681 5.1548 5.1548 5.6311 5.6311 6.0906 6.0906 6.1162 6.1162 7.9578 7.9578 8.4539 8.4539 8.5818 8.5818 8.6830 8.6830 8.7474 8.7474 10.0504 10.0504 11.6695 11.6695 k = 0.0000 0.3214-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1245 -26.1245 -24.0434 -24.0434 -24.0422 -24.0422 -6.8456 -6.8456 -6.2739 -6.2739 -6.0513 -6.0513 -6.0354 -6.0354 1.1888 1.1888 1.3978 1.3978 2.1220 2.1220 2.3083 2.3083 2.7548 2.7548 2.8091 2.8091 2.8925 2.8925 3.2051 3.2051 3.2492 3.2492 3.3038 3.3038 3.8239 3.8239 3.8481 3.8481 3.8555 3.8555 4.1424 4.1424 4.2391 4.2391 4.3615 4.3615 4.4147 4.4147 4.5808 4.5808 4.5893 4.5893 4.6689 4.6689 4.9702 4.9702 5.0121 5.0121 5.0733 5.0733 5.1567 5.1567 5.5946 5.5946 6.0835 6.0835 6.1124 6.1124 7.9454 7.9454 8.4624 8.4624 8.6009 8.6009 8.7018 8.7018 8.7620 8.7620 10.1516 10.1516 11.6596 11.6596 k = 0.0000 0.3393-0.0000 ( 6872 PWs) bands (ev): -48.4974 -48.4974 -26.1245 -26.1245 -24.0434 -24.0434 -24.0422 -24.0422 -6.8266 -6.8266 -6.2954 -6.2954 -6.0512 -6.0512 -6.0354 -6.0354 1.2057 1.2057 1.4389 1.4389 2.1511 2.1511 2.2729 2.2729 2.7597 2.7597 2.8150 2.8150 2.8626 2.8626 3.1635 3.1635 3.2459 3.2459 3.2935 3.2935 3.8292 3.8292 3.8511 3.8511 3.8587 3.8587 4.1630 4.1630 4.2309 4.2309 4.3536 4.3536 4.4094 4.4094 4.5715 4.5715 4.5828 4.5828 4.6622 4.6622 4.9710 4.9710 5.0090 5.0090 5.0798 5.0798 5.1590 5.1590 5.5598 5.5598 6.0768 6.0768 6.1089 6.1089 7.9342 7.9342 8.4702 8.4702 8.6186 8.6186 8.7193 8.7193 8.7753 8.7753 10.2497 10.2497 11.6484 11.6484 k = 0.0000 0.3571-0.0000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1245 -26.1245 -24.0435 -24.0435 -24.0422 -24.0422 -6.8074 -6.8074 -6.3168 -6.3168 -6.0511 -6.0511 -6.0354 -6.0354 1.2218 1.2218 1.4807 1.4807 2.1735 2.1735 2.2446 2.2446 2.7644 2.7644 2.8202 2.8202 2.8347 2.8347 3.1190 3.1190 3.2434 3.2434 3.2852 3.2852 3.8344 3.8344 3.8539 3.8539 3.8616 3.8616 4.1827 4.1827 4.2242 4.2242 4.3463 4.3463 4.4040 4.4040 4.5615 4.5615 4.5775 4.5775 4.6545 4.6545 4.9722 4.9722 5.0061 5.0061 5.0871 5.0871 5.1618 5.1618 5.5271 5.5271 6.0707 6.0707 6.1057 6.1057 7.9244 7.9244 8.4775 8.4775 8.6347 8.6347 8.7352 8.7352 8.7873 8.7873 10.3439 10.3439 11.6354 11.6354 k = 0.0000 0.3750-0.0000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0436 -24.0436 -24.0422 -24.0422 -6.7882 -6.7882 -6.3380 -6.3380 -6.0511 -6.0511 -6.0354 -6.0354 1.2371 1.2371 1.5233 1.5233 2.1665 2.1665 2.2456 2.2456 2.7688 2.7688 2.8075 2.8075 2.8262 2.8262 3.0734 3.0734 3.2416 3.2416 3.2782 3.2782 3.8396 3.8396 3.8566 3.8566 3.8641 3.8641 4.1994 4.1994 4.2206 4.2206 4.3397 4.3397 4.3987 4.3987 4.5514 4.5514 4.5730 4.5730 4.6460 4.6460 4.9736 4.9736 5.0034 5.0034 5.0947 5.0947 5.1653 5.1653 5.4966 5.4966 6.0653 6.0653 6.1030 6.1030 7.9158 7.9158 8.4841 8.4841 8.6492 8.6492 8.7495 8.7495 8.7978 8.7978 10.4331 10.4331 11.6204 11.6204 k = 0.0000 0.3929-0.0000 ( 6868 PWs) bands (ev): -48.4974 -48.4974 -26.1246 -26.1246 -24.0436 -24.0436 -24.0422 -24.0422 -6.7694 -6.7694 -6.3586 -6.3586 -6.0510 -6.0510 -6.0354 -6.0354 1.2511 1.2511 1.5661 1.5661 2.1342 2.1342 2.2716 2.2716 2.7725 2.7725 2.7842 2.7842 2.8306 2.8306 3.0281 3.0281 3.2403 3.2403 3.2719 3.2719 3.8445 3.8445 3.8591 3.8591 3.8662 3.8662 4.2050 4.2050 4.2278 4.2278 4.3337 4.3337 4.3938 4.3938 4.5417 4.5417 4.5692 4.5692 4.6369 4.6369 4.9752 4.9752 5.0008 5.0008 5.1022 5.1022 5.1695 5.1695 5.4684 5.4684 6.0605 6.0605 6.1006 6.1006 7.9084 7.9084 8.4899 8.4899 8.6619 8.6619 8.7621 8.7621 8.8068 8.8068 10.5159 10.5159 11.6035 11.6035 k = 0.0000 0.4107-0.0000 ( 6884 PWs) bands (ev): -48.4974 -48.4974 -26.1246 -26.1246 -24.0437 -24.0437 -24.0422 -24.0422 -6.7514 -6.7514 -6.3781 -6.3781 -6.0509 -6.0509 -6.0354 -6.0354 1.2637 1.2637 1.6089 1.6089 2.0960 2.0960 2.3030 2.3030 2.7630 2.7630 2.7765 2.7765 2.8346 2.8346 2.9842 2.9842 3.2395 3.2395 3.2663 3.2663 3.8490 3.8490 3.8613 3.8613 3.8678 3.8678 4.2024 4.2024 4.2429 4.2429 4.3282 4.3282 4.3893 4.3893 4.5327 4.5327 4.5660 4.5660 4.6279 4.6279 4.9768 4.9768 4.9985 4.9985 5.1089 5.1089 5.1747 5.1747 5.4428 5.4428 6.0564 6.0564 6.0986 6.0986 7.9022 7.9022 8.4949 8.4949 8.6727 8.6727 8.7728 8.7728 8.8144 8.8144 10.5911 10.5911 11.5854 11.5854 k = 0.0000 0.4286-0.0000 ( 6864 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0437 -24.0437 -24.0422 -24.0422 -6.7348 -6.7348 -6.3961 -6.3961 -6.0509 -6.0509 -6.0354 -6.0354 1.2744 1.2744 1.6510 1.6510 2.0567 2.0567 2.3343 2.3343 2.7457 2.7457 2.7793 2.7793 2.8381 2.8381 2.9432 2.9432 3.2394 3.2394 3.2612 3.2612 3.8531 3.8531 3.8632 3.8632 3.8690 3.8690 4.1991 4.1991 4.2580 4.2580 4.3233 4.3233 4.3856 4.3856 4.5249 4.5249 4.5635 4.5635 4.6194 4.6194 4.9786 4.9786 4.9963 4.9963 5.1147 5.1147 5.1808 5.1808 5.4201 5.4201 6.0530 6.0530 6.0970 6.0970 7.8972 7.8972 8.4990 8.4990 8.6817 8.6817 8.7816 8.7816 8.8206 8.8206 10.6569 10.6569 11.5671 11.5671 k = 0.0000 0.4464-0.0000 ( 6868 PWs) bands (ev): -48.4974 -48.4974 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.7203 -6.7203 -6.4116 -6.4116 -6.0509 -6.0509 -6.0354 -6.0354 1.2830 1.2830 1.6914 1.6914 2.0182 2.0182 2.3630 2.3630 2.7320 2.7320 2.7815 2.7815 2.8409 2.8409 2.9068 2.9068 3.2397 3.2397 3.2568 3.2568 3.8566 3.8566 3.8649 3.8649 3.8697 3.8697 4.1963 4.1963 4.2714 4.2714 4.3186 4.3186 4.3826 4.3826 4.5183 4.5183 4.5615 4.5615 4.6119 4.6119 4.9804 4.9804 4.9943 4.9943 5.1191 5.1191 5.1873 5.1873 5.4009 5.4009 6.0504 6.0504 6.0957 6.0957 7.8934 7.8934 8.5023 8.5023 8.6887 8.6887 8.7886 8.7886 8.8253 8.8253 10.7115 10.7115 11.5499 11.5499 k = 0.0000 0.4643-0.0000 ( 6868 PWs) bands (ev): -48.4974 -48.4974 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.7088 -6.7088 -6.4238 -6.4238 -6.0508 -6.0508 -6.0354 -6.0354 1.2894 1.2894 1.7280 1.7280 1.9828 1.9828 2.3866 2.3866 2.7223 2.7223 2.7829 2.7829 2.8429 2.8429 2.8776 2.8776 3.2405 3.2405 3.2530 3.2530 3.8594 3.8594 3.8663 3.8663 3.8698 3.8698 4.1942 4.1942 4.2826 4.2826 4.3142 4.3142 4.3807 4.3807 4.5134 4.5134 4.5601 4.5601 4.6060 4.6060 4.9821 4.9821 4.9925 4.9925 5.1221 5.1221 5.1934 5.1934 5.3860 5.3860 6.0484 6.0484 6.0948 6.0948 7.8906 7.8906 8.5047 8.5047 8.6937 8.6937 8.7936 8.7936 8.8287 8.8287 10.7527 10.7527 11.5356 11.5356 k = 0.0000 0.4821-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.7014 -6.7014 -6.4317 -6.4317 -6.0508 -6.0508 -6.0354 -6.0354 1.2932 1.2932 1.7563 1.7563 1.9553 1.9553 2.4024 2.4024 2.7165 2.7165 2.7836 2.7836 2.8442 2.8442 2.8582 2.8582 3.2417 3.2417 3.2502 3.2502 3.8612 3.8612 3.8675 3.8675 3.8694 3.8694 4.1929 4.1929 4.2912 4.2912 4.3099 4.3099 4.3797 4.3797 4.5104 4.5104 4.5594 4.5594 4.6023 4.6023 4.9835 4.9835 4.9911 4.9911 5.1239 5.1239 5.1977 5.1977 5.3764 5.3764 6.0473 6.0473 6.0943 6.0943 7.8890 7.8890 8.5061 8.5061 8.6967 8.6967 8.7966 8.7966 8.8307 8.8307 10.7785 10.7785 11.5261 11.5261 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.6988 -6.6988 -6.4345 -6.4345 -6.0508 -6.0508 -6.0354 -6.0354 1.2946 1.2946 1.7677 1.7677 1.9441 1.9441 2.4081 2.4081 2.7146 2.7146 2.7838 2.7838 2.8449 2.8449 2.8512 2.8512 3.2423 3.2423 3.2490 3.2490 3.8618 3.8618 3.8685 3.8685 3.8687 3.8687 4.1925 4.1925 4.2950 4.2950 4.3075 4.3075 4.3793 4.3793 4.5093 4.5093 4.5591 4.5591 4.6009 4.6009 4.9841 4.9841 4.9905 4.9905 5.1245 5.1245 5.1993 5.1993 5.3731 5.3731 6.0469 6.0469 6.0941 6.0941 7.8884 7.8884 8.5066 8.5066 8.6977 8.6977 8.7976 8.7976 8.8314 8.8314 10.7873 10.7873 11.5227 11.5227 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.6988 -6.6988 -6.4345 -6.4345 -6.0508 -6.0508 -6.0354 -6.0354 1.2946 1.2946 1.7677 1.7677 1.9441 1.9441 2.4081 2.4081 2.7146 2.7146 2.7838 2.7838 2.8449 2.8449 2.8512 2.8512 3.2423 3.2423 3.2490 3.2490 3.8618 3.8618 3.8685 3.8685 3.8687 3.8687 4.1925 4.1925 4.2950 4.2950 4.3075 4.3075 4.3793 4.3793 4.5093 4.5093 4.5591 4.5591 4.6009 4.6009 4.9841 4.9841 4.9905 4.9905 5.1245 5.1245 5.1993 5.1993 5.3731 5.3731 6.0469 6.0469 6.0941 6.0941 7.8884 7.8884 8.5066 8.5066 8.6977 8.6977 8.7976 8.7976 8.8314 8.8314 10.7873 10.7873 11.5227 11.5227 k = 0.0179 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.6983 -6.6983 -6.4345 -6.4339 -6.0516 -6.0508 -6.0358 -6.0357 1.2942 1.2965 1.7675 1.7680 1.9435 1.9443 2.4061 2.4102 2.7122 2.7171 2.7836 2.7838 2.8439 2.8456 2.8496 2.8526 3.2411 3.2422 3.2488 3.2490 3.8535 3.8539 3.8656 3.8673 3.8757 3.8773 4.1910 4.1930 4.2915 4.2966 4.3010 4.3132 4.3714 4.3913 4.5044 4.5118 4.5512 4.5729 4.5979 4.6056 4.9721 4.9841 4.9865 4.9988 5.1235 5.1307 5.1965 5.2037 5.3705 5.3773 6.0448 6.0467 6.0915 6.0944 7.8891 7.8914 8.5078 8.5089 8.6824 8.7083 8.7865 8.8047 8.8322 8.8376 10.7859 10.7920 11.5246 11.5268 k = 0.0357 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0438 -24.0438 -24.0422 -24.0422 -6.6968 -6.6968 -6.4340 -6.4327 -6.0531 -6.0515 -6.0369 -6.0369 1.2954 1.3001 1.7674 1.7683 1.9424 1.9440 2.4044 2.4125 2.7098 2.7196 2.7832 2.7835 2.8426 2.8461 2.8479 2.8540 3.2384 3.2413 3.2480 3.2491 3.8422 3.8426 3.8590 3.8620 3.8856 3.8875 4.1886 4.1926 4.2866 4.2909 4.3010 4.3163 4.3683 4.4058 4.4953 4.5150 4.5498 4.5862 4.5996 4.6122 4.9524 4.9815 4.9857 5.0001 5.1291 5.1386 5.1960 5.2102 5.3697 5.3834 6.0404 6.0442 6.0868 6.0926 7.8933 7.8980 8.5127 8.5147 8.6654 8.7101 8.7798 8.8015 8.8359 8.8541 10.7879 10.8000 11.5325 11.5368 k = 0.0536 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0438 -24.0438 -24.0422 -24.0422 -6.6944 -6.6942 -6.4329 -6.4310 -6.0555 -6.0530 -6.0388 -6.0387 1.2982 1.3053 1.7673 1.7687 1.9409 1.9432 2.4030 2.4150 2.7074 2.7221 2.7824 2.7830 2.8412 2.8461 2.8463 2.8553 3.2344 3.2399 3.2464 3.2492 3.8295 3.8312 3.8491 3.8527 3.8955 3.8976 4.1858 4.1913 4.2805 4.2837 4.3031 4.3175 4.3683 4.4214 4.4841 4.5210 4.5522 4.5875 4.6160 4.6214 4.9307 4.9755 4.9847 4.9962 5.1375 5.1449 5.2003 5.2195 5.3706 5.3913 6.0338 6.0396 6.0801 6.0886 7.9011 7.9081 8.5211 8.5237 8.6484 8.7027 8.7774 8.7920 8.8433 8.8757 10.7933 10.8112 11.5462 11.5527 k = 0.0714 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0438 -24.0438 -24.0423 -24.0423 -6.6909 -6.6907 -6.4313 -6.4288 -6.0585 -6.0555 -6.0414 -6.0413 1.3026 1.3120 1.7673 1.7691 1.9389 1.9420 2.4018 2.4179 2.7051 2.7247 2.7813 2.7822 2.8396 2.8445 2.8463 2.8566 3.2291 3.2379 3.2439 3.2492 3.8157 3.8191 3.8368 3.8396 3.9051 3.9075 4.1828 4.1891 4.2741 4.2774 4.3056 4.3179 4.3694 4.4364 4.4730 4.5303 4.5559 4.5850 4.6334 4.6378 4.9082 4.9647 4.9833 4.9914 5.1423 5.1478 5.2123 5.2320 5.3736 5.4012 6.0252 6.0329 6.0717 6.0827 7.9124 7.9218 8.5326 8.5351 8.6326 8.6906 8.7739 8.7788 8.8557 8.8990 10.8019 10.8256 11.5658 11.5742 k = 0.0893 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0438 -24.0423 -24.0423 -6.6864 -6.6862 -6.4291 -6.4260 -6.0624 -6.0588 -6.0447 -6.0444 1.3084 1.3202 1.7673 1.7696 1.9363 1.9403 2.4012 2.4211 2.7028 2.7271 2.7798 2.7812 2.8379 2.8430 2.8463 2.8579 3.2226 3.2353 3.2408 3.2490 3.8004 3.8064 3.8225 3.8232 3.9145 3.9170 4.1801 4.1862 4.2683 4.2724 4.3084 4.3183 4.3702 4.4479 4.4648 4.5419 4.5605 4.5824 4.6482 4.6613 4.8859 4.9497 4.9818 4.9875 5.1414 5.1471 5.2310 5.2467 5.3794 5.4134 6.0148 6.0244 6.0618 6.0751 7.9270 7.9388 8.5461 8.5482 8.6192 8.6773 8.7627 8.7675 8.8725 8.9229 10.8137 10.8430 11.5912 11.6013 k = 0.1071 0.5000-0.0000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0439 -24.0423 -24.0423 -6.6810 -6.6808 -6.4264 -6.4227 -6.0670 -6.0631 -6.0486 -6.0480 1.3157 1.3298 1.7673 1.7700 1.9332 1.9380 2.4010 2.4249 2.7005 2.7295 2.7780 2.7799 2.8362 2.8418 2.8462 2.8592 3.2149 3.2315 3.2376 3.2487 3.7833 3.7928 3.8043 3.8072 3.9237 3.9262 4.1779 4.1828 4.2637 4.2685 4.3114 4.3188 4.3704 4.4468 4.4675 4.5532 4.5664 4.5816 4.6650 4.6856 4.8641 4.9323 4.9800 4.9840 5.1365 5.1434 5.2516 5.2620 5.3891 5.4280 6.0028 6.0141 6.0511 6.0663 7.9448 7.9591 8.5587 8.5616 8.6112 8.6647 8.7445 8.7594 8.8917 8.9470 10.8284 10.8632 11.6220 11.6335 k = 0.1250 0.5000-0.0000 ( 6858 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0439 -24.0424 -24.0424 -6.6747 -6.6744 -6.4232 -6.4189 -6.0725 -6.0683 -6.0532 -6.0521 1.3243 1.3407 1.7672 1.7704 1.9294 1.9353 2.4016 2.4293 2.6983 2.7316 2.7760 2.7785 2.8347 2.8411 2.8462 2.8607 3.2062 3.2261 3.2349 3.2481 3.7642 3.7774 3.7841 3.7914 3.9324 3.9350 4.1764 4.1792 4.2605 4.2657 4.3146 4.3195 4.3703 4.4392 4.4742 4.5585 4.5744 4.5871 4.6834 4.7102 4.8432 4.9139 4.9782 4.9803 5.1295 5.1374 5.2695 5.2763 5.4047 5.4453 5.9894 6.0022 6.0402 6.0569 7.9656 7.9824 8.5635 8.5735 8.6153 8.6531 8.7247 8.7524 8.9122 8.9707 10.8461 10.8860 11.6583 11.6705 k = 0.1429 0.5000-0.0000 ( 6842 PWs) bands (ev): -48.4972 -48.4972 -26.1247 -26.1247 -24.0439 -24.0439 -24.0424 -24.0424 -6.6675 -6.6672 -6.4195 -6.4146 -6.0788 -6.0746 -6.0583 -6.0566 1.3341 1.3527 1.7672 1.7708 1.9251 1.9320 2.4030 2.4345 2.6962 2.7334 2.7738 2.7770 2.8332 2.8409 2.8463 2.8624 3.1964 3.2192 3.2324 3.2474 3.7434 3.7573 3.7662 3.7751 3.9408 3.9435 4.1757 4.1758 4.2588 4.2640 4.3180 4.3204 4.3702 4.4317 4.4781 4.5567 4.5848 4.5990 4.7026 4.7346 4.8240 4.8954 4.9764 4.9765 5.1212 5.1295 5.2820 5.2884 5.4269 5.4655 5.9746 5.9885 6.0302 6.0478 7.9893 8.0086 8.5591 8.5817 8.6320 8.6419 8.7045 8.7500 8.9330 8.9940 10.8664 10.9112 11.6995 11.7111 k = 0.1607 0.5000-0.0000 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1248 -26.1248 -24.0439 -24.0439 -24.0425 -24.0425 -6.6593 -6.6590 -6.4152 -6.4098 -6.0860 -6.0818 -6.0639 -6.0614 1.3451 1.3659 1.7670 1.7711 1.9200 1.9280 2.4054 2.4406 2.6941 2.7347 2.7718 2.7754 2.8320 2.8413 2.8465 2.8643 3.1856 3.2111 3.2301 3.2465 3.7211 3.7337 3.7497 3.7583 3.9486 3.9514 4.1730 4.1758 4.2582 4.2632 4.3214 4.3215 4.3702 4.4250 4.4786 4.5516 4.5973 4.6126 4.7217 4.7572 4.8082 4.8774 4.9724 4.9747 5.1121 5.1201 5.2884 5.2973 5.4546 5.4879 5.9586 5.9730 6.0220 6.0398 8.0156 8.0374 8.5512 8.5855 8.6292 8.6525 8.6872 8.7556 8.9536 9.0164 10.8890 10.9384 11.7452 11.7536 k = 0.1786 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1248 -26.1248 -24.0440 -24.0440 -24.0425 -24.0425 -6.6504 -6.6500 -6.4105 -6.4046 -6.0940 -6.0899 -6.0699 -6.0667 1.3572 1.3800 1.7667 1.7712 1.9142 1.9235 2.4090 2.4477 2.6921 2.7354 2.7702 2.7740 2.8309 2.8424 2.8469 2.8664 3.1738 3.2018 3.2279 3.2454 3.6979 3.7089 3.7326 3.7409 3.9559 3.9589 4.1711 4.1766 4.2586 4.2634 4.3227 4.3247 4.3706 4.4191 4.4766 4.5452 4.6112 4.6247 4.7397 4.7712 4.8029 4.8610 4.9680 4.9733 5.1025 5.1094 5.2896 5.3028 5.4859 5.5119 5.9413 5.9558 6.0167 6.0342 8.0442 8.0686 8.5425 8.5856 8.6137 8.6531 8.6940 8.7700 8.9738 9.0379 10.9138 10.9674 11.7933 11.7939 k = 0.1964 0.5000-0.0000 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1248 -26.1248 -24.0440 -24.0440 -24.0426 -24.0426 -6.6406 -6.6402 -6.4054 -6.3989 -6.1029 -6.0989 -6.0764 -6.0724 1.3701 1.3949 1.7662 1.7712 1.9078 1.9183 2.4140 2.4561 2.6904 2.7353 2.7693 2.7727 2.8301 2.8441 2.8474 2.8688 3.1611 3.1915 3.2258 3.2443 3.6740 3.6837 3.7146 3.7228 3.9625 3.9659 4.1703 4.1781 4.2598 4.2646 4.3241 4.3278 4.3715 4.4141 4.4728 4.5380 4.6257 4.6339 4.7545 4.7684 4.8172 4.8482 4.9634 4.9721 5.0927 5.0978 5.2866 5.3045 5.5182 5.5366 5.9228 5.9370 6.0150 6.0319 8.0749 8.1018 8.5335 8.5831 8.5963 8.6366 8.7216 8.7913 8.9932 9.0583 10.9403 10.9978 11.8204 11.8418 k = 0.2143 0.5000-0.0000 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1249 -26.1249 -24.0440 -24.0440 -24.0426 -24.0426 -6.6300 -6.6296 -6.3998 -6.3928 -6.1125 -6.1088 -6.0832 -6.0785 1.3838 1.4104 1.7656 1.7710 1.9006 1.9124 2.4205 2.4659 2.6889 2.7345 2.7692 2.7718 2.8296 2.8465 2.8481 2.8716 3.1474 3.1801 3.2239 3.2430 3.6499 3.6584 3.6956 3.7038 3.9685 3.9723 4.1707 4.1802 4.2614 4.2666 4.3258 4.3307 4.3728 4.4098 4.4679 4.5302 4.6383 4.6402 4.7626 4.7632 4.8377 4.8423 4.9588 4.9714 5.0829 5.0855 5.2803 5.3027 5.5498 5.5606 5.9033 5.9173 6.0177 6.0339 8.1073 8.1368 8.5237 8.5718 8.5853 8.6203 8.7531 8.8174 9.0116 9.0774 10.9682 11.0291 11.8260 11.8734 k = 0.2321 0.5000-0.0000 ( 6852 PWs) bands (ev): -48.4973 -48.4973 -26.1249 -26.1249 -24.0441 -24.0441 -24.0427 -24.0427 -6.6187 -6.6182 -6.3938 -6.3863 -6.1229 -6.1194 -6.0903 -6.0849 1.3982 1.4265 1.7647 1.7707 1.8927 1.9060 2.4287 2.4771 2.6878 2.7329 2.7701 2.7713 2.8294 2.8488 2.8494 2.8745 3.1328 3.1677 3.2220 3.2417 3.6257 3.6333 3.6756 3.6839 3.9738 3.9782 4.1723 4.1830 4.2634 4.2693 4.3279 4.3331 4.3746 4.4064 4.4625 4.5220 4.6371 4.6540 4.7617 4.7624 4.8458 4.8582 4.9543 4.9713 5.0726 5.0732 5.2712 5.2972 5.5790 5.5831 5.8830 5.8969 6.0253 6.0408 8.1412 8.1730 8.5126 8.5517 8.5830 8.6073 8.7861 8.8463 9.0290 9.0952 10.9971 11.0609 11.8128 11.8691 k = 0.2500 0.5000-0.0000 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1249 -26.1249 -24.0441 -24.0441 -24.0427 -24.0427 -6.6067 -6.6062 -6.3874 -6.3795 -6.1341 -6.1307 -6.0977 -6.0917 1.4132 1.4428 1.7637 1.7701 1.8842 1.8989 2.4388 2.4899 2.6871 2.7310 2.7714 2.7718 2.8294 2.8495 2.8528 2.8778 3.1174 3.1544 3.2204 3.2403 3.6018 3.6087 3.6545 3.6633 3.9784 3.9834 4.1753 4.1863 4.2655 4.2725 4.3304 4.3351 4.3768 4.4037 4.4572 4.5136 4.6308 4.6661 4.7548 4.7666 4.8562 4.8772 4.9503 4.9719 5.0595 5.0639 5.2597 5.2886 5.6033 5.6047 5.8623 5.8762 6.0381 6.0528 8.1760 8.2102 8.4997 8.5307 8.5824 8.5986 8.8198 8.8769 9.0453 9.1115 11.0265 11.0927 11.7863 11.8418 k = 0.2679 0.5000-0.0000 ( 6842 PWs) bands (ev): -48.4972 -48.4972 -26.1250 -26.1250 -24.0442 -24.0442 -24.0428 -24.0428 -6.5942 -6.5936 -6.3806 -6.3724 -6.1459 -6.1426 -6.1054 -6.0988 1.4285 1.4593 1.7624 1.7692 1.8750 1.8911 2.4508 2.5044 2.6869 2.7289 2.7720 2.7742 2.8295 2.8502 2.8566 2.8812 3.1010 3.1401 3.2189 3.2388 3.5782 3.5847 3.6326 3.6418 3.9825 3.9881 4.1793 4.1900 4.2675 4.2760 4.3332 4.3364 4.3795 4.4019 4.4521 4.5050 4.6209 4.6745 4.7478 4.7745 4.8688 4.8942 4.9472 4.9734 5.0463 5.0549 5.2460 5.2768 5.6207 5.6263 5.8415 5.8556 6.0559 6.0696 8.2113 8.2477 8.4855 8.5102 8.5832 8.5942 8.8537 8.9080 9.0602 9.1262 11.0560 11.1239 11.7504 11.8026 k = 0.2857 0.5000-0.0000 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1250 -26.1250 -24.0442 -24.0442 -24.0428 -24.0428 -6.5810 -6.5804 -6.3736 -6.3650 -6.1582 -6.1551 -6.1134 -6.1063 1.4441 1.4759 1.7608 1.7681 1.8654 1.8829 2.4649 2.5204 2.6874 2.7269 2.7733 2.7772 2.8298 2.8507 2.8608 2.8848 3.0836 3.1248 3.2176 3.2374 3.5551 3.5615 3.6099 3.6198 3.9860 3.9923 4.1842 4.1942 4.2693 4.2795 4.3364 4.3370 4.3826 4.4009 4.4477 4.4966 4.6089 4.6762 4.7460 4.7849 4.8806 4.9086 4.9460 4.9756 5.0335 5.0463 5.2307 5.2624 5.6354 5.6437 5.8211 5.8355 6.0781 6.0906 8.2467 8.2849 8.4707 8.4909 8.5853 8.5936 8.8872 8.9391 9.0739 9.1393 11.0850 11.1540 11.7074 11.7554 k = 0.3036 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0443 -24.0443 -24.0428 -24.0428 -6.5674 -6.5668 -6.3663 -6.3573 -6.1711 -6.1681 -6.1215 -6.1140 1.4599 1.4923 1.7589 1.7666 1.8553 1.8742 2.4810 2.5381 2.6886 2.7250 2.7751 2.7807 2.8303 2.8510 2.8653 2.8885 3.0654 3.1086 3.2165 3.2360 3.5328 3.5393 3.5866 3.5973 3.9890 3.9960 4.1899 4.1988 4.2709 4.2827 4.3368 4.3397 4.3862 4.4011 4.4441 4.4884 4.5959 4.6699 4.7517 4.7967 4.8893 4.9204 4.9479 4.9783 5.0218 5.0383 5.2138 5.2456 5.6474 5.6573 5.8013 5.8160 6.1036 6.1147 8.2815 8.3209 8.4562 8.4734 8.5889 8.5962 8.9200 8.9695 9.0863 9.1507 11.1130 11.1822 11.6595 11.7031 k = 0.3214 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1250 -24.0443 -24.0443 -24.0429 -24.0429 -6.5534 -6.5528 -6.3587 -6.3496 -6.1845 -6.1815 -6.1297 -6.1219 1.4758 1.5084 1.7568 1.7647 1.8451 1.8652 2.4992 2.5571 2.6908 2.7233 2.7776 2.7846 2.8309 2.8511 2.8701 2.8922 3.0463 3.0914 3.2157 3.2346 3.5114 3.5183 3.5631 3.5747 3.9917 3.9991 4.1963 4.2038 4.2721 4.2853 4.3359 4.3431 4.3903 4.4025 4.4414 4.4806 4.5829 4.6583 4.7627 4.8092 4.8941 4.9296 4.9533 4.9798 5.0125 5.0307 5.1959 5.2269 5.6573 5.6675 5.7826 5.7977 6.1314 6.1409 8.3151 8.3548 8.4426 8.4581 8.5943 8.6015 8.9516 8.9987 9.0975 9.1604 11.1395 11.2079 11.6087 11.6477 k = 0.3393 0.5000-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1251 -26.1251 -24.0444 -24.0444 -24.0429 -24.0429 -6.5391 -6.5384 -6.3511 -6.3417 -6.1981 -6.1953 -6.1379 -6.1299 1.4916 1.5241 1.7543 1.7623 1.8349 1.8559 2.5194 2.5773 2.6940 2.7219 2.7805 2.7888 2.8317 2.8509 2.8749 2.8958 3.0262 3.0732 3.2151 3.2332 3.4910 3.4986 3.5395 3.5522 3.9942 4.0018 4.2029 4.2092 4.2729 4.2871 4.3346 4.3462 4.3948 4.4051 4.4395 4.4736 4.5701 4.6443 4.7765 4.8221 4.8955 4.9368 4.9615 4.9774 5.0079 5.0235 5.1771 5.2068 5.6653 5.6749 5.7651 5.7806 6.1601 6.1679 8.3467 8.3843 8.4307 8.4463 8.6015 8.6091 8.9815 9.0260 9.1075 9.1684 11.1640 11.2306 11.5570 11.5914 k = 0.3571 0.5000-0.0000 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0444 -24.0444 -24.0429 -24.0429 -6.5246 -6.5239 -6.3434 -6.3339 -6.2120 -6.2092 -6.1462 -6.1380 1.5073 1.5392 1.7515 1.7592 1.8251 1.8466 2.5414 2.5982 2.6988 2.7207 2.7840 2.7930 2.8327 2.8504 2.8799 2.8993 3.0053 3.0540 3.2148 3.2319 3.4719 3.4805 3.5164 3.5302 3.9964 4.0041 4.2099 4.2149 4.2734 4.2877 4.3332 4.3487 4.3999 4.4088 4.4383 4.4675 4.5580 4.6292 4.7917 4.8352 4.8952 4.9426 4.9707 4.9710 5.0081 5.0167 5.1579 5.1858 5.6719 5.6800 5.7493 5.7651 6.1886 6.1948 8.3753 8.4044 8.4209 8.4426 8.6110 8.6187 9.0094 9.0508 9.1167 9.1747 11.1862 11.2497 11.5061 11.5361 k = 0.3750 0.5000-0.0000 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0445 -24.0445 -24.0429 -24.0429 -6.5101 -6.5094 -6.3357 -6.3262 -6.2259 -6.2231 -6.1542 -6.1461 1.5227 1.5535 1.7483 1.7553 1.8162 1.8374 2.5651 2.6189 2.7056 2.7197 2.7877 2.7973 2.8339 2.8493 2.8847 2.9024 2.9835 3.0337 3.2148 3.2306 3.4543 3.4640 3.4942 3.5092 3.9984 4.0059 4.2169 4.2207 4.2734 4.2870 4.3320 4.3504 4.4054 4.4133 4.4377 4.4626 4.5466 4.6137 4.8075 4.8480 4.8946 4.9476 4.9624 4.9807 5.0098 5.0103 5.1386 5.1643 5.6771 5.6833 5.7353 5.7513 6.2158 6.2206 8.3969 8.4075 8.4169 8.4532 8.6228 8.6300 9.0349 9.0725 9.1255 9.1795 11.2058 11.2648 11.4575 11.4832 k = 0.3929 0.5000-0.0000 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0445 -24.0445 -24.0430 -24.0430 -6.4957 -6.4951 -6.3283 -6.3189 -6.2395 -6.2367 -6.1620 -6.1541 1.5377 1.5669 1.7448 1.7505 1.8084 1.8286 2.5901 2.6380 2.7155 2.7190 2.7915 2.8012 2.8354 2.8475 2.8895 2.9051 2.9611 3.0122 3.2151 3.2294 3.4383 3.4492 3.4734 3.4894 4.0003 4.0073 4.2237 4.2268 4.2730 4.2851 4.3314 4.3511 4.4108 4.4183 4.4377 4.4593 4.5363 4.5983 4.8233 4.8600 4.8947 4.9506 4.9562 4.9898 5.0040 5.0109 5.1195 5.1429 5.6813 5.6850 5.7234 5.7395 6.2408 6.2444 8.3991 8.4028 8.4304 8.4685 8.6365 8.6427 9.0574 9.0900 9.1346 9.1828 11.2226 11.2759 11.4127 11.4343 k = 0.4107 0.5000-0.0000 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0445 -24.0445 -24.0430 -24.0430 -6.4819 -6.4813 -6.3213 -6.3123 -6.2526 -6.2498 -6.1692 -6.1618 1.5521 1.5790 1.7408 1.7447 1.8022 1.8205 2.6159 2.6543 2.7185 2.7295 2.7954 2.8047 2.8373 2.8450 2.8940 2.9071 2.9387 2.9896 3.2156 3.2281 3.4243 3.4363 3.4548 3.4715 4.0021 4.0083 4.2304 4.2328 4.2721 4.2821 4.3313 4.3507 4.4159 4.4229 4.4387 4.4578 4.5273 4.5832 4.8384 4.8707 4.8965 4.9468 4.9587 4.9973 4.9985 5.0100 5.1011 5.1225 5.6841 5.6854 5.7139 5.7299 6.2630 6.2655 8.3949 8.3974 8.4484 8.4814 8.6514 8.6559 9.0768 9.1028 9.1446 9.1850 11.2369 11.2832 11.3730 11.3906 k = 0.4286 0.5000-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4688 -6.4683 -6.3150 -6.3067 -6.2645 -6.2618 -6.1757 -6.1690 1.5658 1.5895 1.7365 1.7384 1.7978 1.8131 2.6416 2.6667 2.7189 2.7475 2.7991 2.8074 2.8397 2.8413 2.8981 2.9063 2.9188 2.9660 3.2163 3.2268 3.4126 3.4249 3.4392 3.4557 4.0037 4.0090 4.2369 4.2388 4.2708 4.2784 4.3319 4.3494 4.4202 4.4265 4.4410 4.4582 4.5198 4.5687 4.8515 4.8787 4.9014 4.9437 4.9637 4.9919 5.0044 5.0065 5.0841 5.1038 5.6847 5.6854 5.7075 5.7224 6.2818 6.2835 8.3910 8.3929 8.4639 8.4907 8.6661 8.6688 9.0925 9.1113 9.1550 9.1862 11.2488 11.2870 11.3393 11.3531 k = 0.4464 0.5000-0.0000 ( 6858 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4572 -6.4568 -6.3101 -6.3029 -6.2743 -6.2719 -6.1810 -6.1755 1.5782 1.5978 1.7321 1.7322 1.7950 1.8068 2.6652 2.6759 2.7215 2.7679 2.8025 2.8093 2.8363 2.8426 2.8925 2.9016 2.9129 2.9415 3.2173 3.2255 3.4035 3.4146 3.4279 3.4424 4.0051 4.0093 4.2430 4.2446 4.2689 4.2742 4.3330 4.3473 4.4233 4.4284 4.4449 4.4599 4.5147 4.5548 4.8616 4.8830 4.9106 4.9446 4.9696 4.9859 4.9997 5.0086 5.0697 5.0876 5.6833 5.6847 5.7046 5.7168 6.2968 6.2980 8.3881 8.3895 8.4764 8.4965 8.6791 8.6804 9.1046 9.1166 9.1647 9.1867 11.2586 11.2877 11.3126 11.3226 k = 0.4643 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4478 -6.4474 -6.3071 -6.3021 -6.2805 -6.2789 -6.1849 -6.1809 1.5891 1.6033 1.7271 1.7280 1.7938 1.8017 2.6822 2.6825 2.7302 2.7847 2.8055 2.8103 2.8324 2.8461 2.8762 2.9031 2.9125 2.9177 3.2185 3.2241 3.3974 3.4055 3.4214 3.4319 4.0064 4.0093 4.2489 4.2501 4.2664 4.2696 4.3346 4.3447 4.4256 4.4290 4.4497 4.4614 4.5128 4.5420 4.8686 4.8835 4.9236 4.9490 4.9761 4.9799 4.9900 5.0087 5.0599 5.0748 5.6818 5.6828 5.7043 5.7127 6.3078 6.3085 8.3863 8.3871 8.4860 8.4994 8.6892 8.6897 9.1131 9.1197 9.1729 9.1866 11.2668 11.2858 11.2939 11.2999 k = 0.4821 0.5000-0.0000 ( 6850 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4414 -6.4412 -6.3062 -6.3038 -6.2828 -6.2823 -6.1870 -6.1848 1.5977 1.6052 1.7239 1.7248 1.7938 1.7978 2.6872 2.6893 2.7473 2.7843 2.8081 2.8104 2.8411 2.8504 2.8646 2.8878 2.9098 2.9120 3.2198 3.2227 3.3944 3.3987 3.4189 3.4244 4.0075 4.0090 4.2544 4.2551 4.2633 4.2648 4.3367 4.3419 4.4272 4.4289 4.4546 4.4611 4.5150 4.5306 4.8737 4.8814 4.9387 4.9543 4.9741 4.9755 4.9867 5.0037 5.0567 5.0653 5.6806 5.6812 5.7055 5.7097 6.3145 6.3148 8.3853 8.3857 8.4930 8.4997 8.6957 8.6957 9.1182 9.1210 9.1790 9.1855 11.2735 11.2806 11.2850 11.2855 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4391 -6.4391 -6.3055 -6.3055 -6.2831 -6.2831 -6.1869 -6.1869 1.6033 1.6033 1.7232 1.7232 1.7952 1.7952 2.6898 2.6898 2.7679 2.7679 2.8097 2.8097 2.8551 2.8551 2.8641 2.8641 2.9110 2.9110 3.2212 3.2212 3.3949 3.3949 3.4200 3.4200 4.0083 4.0083 4.2594 4.2594 4.2597 4.2597 4.3392 4.3392 4.4282 4.4282 4.4586 4.4586 4.5212 4.5212 4.8779 4.8779 4.9521 4.9521 4.9699 4.9699 4.9951 4.9951 5.0590 5.0590 5.6803 5.6803 5.7073 5.7073 6.3168 6.3168 8.3851 8.3851 8.4975 8.4975 8.6978 8.6978 9.1207 9.1207 9.1831 9.1831 11.2777 11.2777 11.2809 11.2809 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4391 -6.4391 -6.3055 -6.3055 -6.2831 -6.2831 -6.1869 -6.1869 1.6033 1.6033 1.7232 1.7232 1.7952 1.7952 2.6898 2.6898 2.7679 2.7679 2.8097 2.8097 2.8551 2.8551 2.8641 2.8641 2.9110 2.9110 3.2212 3.2212 3.3949 3.3949 3.4200 3.4200 4.0083 4.0083 4.2594 4.2594 4.2597 4.2597 4.3392 4.3392 4.4282 4.4282 4.4586 4.4586 4.5212 4.5212 4.8779 4.8779 4.9521 4.9521 4.9699 4.9699 4.9951 4.9951 5.0590 5.0590 5.6803 5.6803 5.7073 5.7073 6.3168 6.3168 8.3851 8.3851 8.4975 8.4975 8.6978 8.6978 9.1207 9.1207 9.1831 9.1831 11.2777 11.2777 11.2809 11.2809 k = 0.4875 0.4875-0.0000 ( 6854 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4414 -6.4412 -6.3060 -6.3038 -6.2828 -6.2825 -6.1870 -6.1848 1.5978 1.6052 1.7237 1.7249 1.7938 1.7979 2.6867 2.6899 2.7474 2.7841 2.8081 2.8104 2.8398 2.8555 2.8611 2.8872 2.9094 2.9128 3.2198 3.2227 3.3944 3.3986 3.4189 3.4244 4.0075 4.0089 4.2528 4.2589 4.2600 4.2659 4.3367 4.3419 4.4272 4.4289 4.4545 4.4612 4.5149 4.5306 4.8738 4.8813 4.9387 4.9549 4.9724 4.9765 4.9868 5.0036 5.0567 5.0652 5.6807 5.6811 5.7055 5.7097 6.3145 6.3148 8.3853 8.3857 8.4931 8.4997 8.6957 8.6957 9.1183 9.1210 9.1792 9.1853 11.2725 11.2776 11.2851 11.2893 k = 0.4750 0.4750-0.0000 ( 6840 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4478 -6.4475 -6.3050 -6.3011 -6.2815 -6.2808 -6.1850 -6.1808 1.5895 1.6034 1.7248 1.7286 1.7941 1.8026 2.6783 2.6874 2.7289 2.7832 2.8059 2.8099 2.8322 2.8568 2.8693 2.9006 2.9072 2.9245 3.2185 3.2242 3.3969 3.4050 3.4214 3.4322 4.0064 4.0093 4.2457 4.2581 4.2600 4.2714 4.3346 4.3447 4.4258 4.4292 4.4491 4.4623 4.5116 4.5425 4.8687 4.8831 4.9240 4.9510 4.9761 4.9768 4.9912 5.0088 5.0599 5.0746 5.6820 5.6829 5.7041 5.7125 6.3080 6.3087 8.3862 8.3870 8.4864 8.4995 8.6895 8.6896 9.1132 9.1197 9.1742 9.1855 11.2593 11.2724 11.3013 11.3129 k = 0.4625 0.4625-0.0000 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4578 -6.4575 -6.3029 -6.2976 -6.2793 -6.2781 -6.1811 -6.1752 1.5792 1.5984 1.7246 1.7322 1.7973 1.8104 2.6620 2.6813 2.7166 2.7651 2.8031 2.8090 2.8375 2.8594 2.8819 2.8999 2.9068 2.9488 3.2171 3.2258 3.4014 3.4129 3.4280 3.4439 4.0052 4.0093 4.2383 4.2569 4.2598 4.2760 4.3327 4.3473 4.4241 4.4291 4.4430 4.4621 4.5113 4.5566 4.8624 4.8798 4.9145 4.9473 4.9690 4.9811 5.0010 5.0089 5.0695 5.0874 5.6843 5.6855 5.7033 5.7157 6.2975 6.2986 8.3879 8.3891 8.4776 8.4969 8.6794 8.6796 9.1050 9.1167 9.1689 9.1835 11.2401 11.2599 11.3312 11.3493 k = 0.4500 0.4500-0.0000 ( 6850 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4707 -6.4706 -6.2998 -6.2937 -6.2764 -6.2746 -6.1756 -6.1683 1.5677 1.5908 1.7215 1.7327 1.8058 1.8222 2.6387 2.6693 2.7100 2.7461 2.7997 2.8074 2.8439 2.8634 2.8885 2.8962 2.9176 2.9751 3.2159 3.2276 3.4068 3.4217 3.4392 3.4594 4.0037 4.0090 4.2309 4.2556 4.2592 4.2797 4.3310 4.3492 4.4224 4.4288 4.4366 4.4609 4.5136 4.5723 4.8544 4.8686 4.9137 4.9454 4.9626 4.9852 5.0051 5.0079 5.0840 5.1034 5.6875 5.6889 5.7029 5.7192 6.2834 6.2850 8.3902 8.3917 8.4670 8.4922 8.6660 8.6663 9.0933 9.1120 9.1636 9.1796 11.2149 11.2406 11.3731 11.3978 k = 0.4375 0.4375-0.0000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0445 -24.0445 -24.0430 -24.0430 -6.4861 -6.4860 -6.2960 -6.2894 -6.2728 -6.2704 -6.1689 -6.1604 1.5553 1.5814 1.7150 1.7285 1.8202 1.8381 2.6116 2.6491 2.7064 2.7329 2.7959 2.8053 2.8495 2.8685 2.8866 2.8915 2.9401 3.0016 3.2147 3.2296 3.4128 3.4310 3.4546 3.4782 4.0020 4.0083 4.2235 4.2542 4.2585 4.2825 4.3294 4.3499 4.4209 4.4283 4.4304 4.4589 4.5187 4.5893 4.8448 4.8531 4.9182 4.9454 4.9572 4.9890 4.9992 5.0117 5.1011 5.1220 5.6915 5.6930 5.7029 5.7228 6.2663 6.2686 8.3931 8.3946 8.4549 8.4853 8.6497 8.6503 9.0781 9.1054 9.1585 9.1738 11.1840 11.2148 11.4254 11.4568 k = 0.4250 0.4250-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0445 -24.0445 -24.0430 -24.0430 -6.5034 -6.5031 -6.2916 -6.2848 -6.2685 -6.2656 -6.1612 -6.1518 1.5422 1.5706 1.7052 1.7199 1.8395 1.8574 2.5824 2.6219 2.7044 2.7260 2.7918 2.8027 2.8544 2.8747 2.8835 2.8871 2.9664 3.0279 3.2138 3.2319 3.4194 3.4408 3.4733 3.4992 4.0002 4.0072 4.2161 4.2529 4.2576 4.2845 4.3278 4.3493 4.4194 4.4250 4.4275 4.4567 4.5264 4.6072 4.8341 4.8366 4.9249 4.9450 4.9550 4.9908 4.9941 5.0130 5.1196 5.1423 5.6963 5.6977 5.7032 5.7264 6.2468 6.2500 8.3964 8.3970 8.4423 8.4765 8.6311 8.6322 9.0601 9.0968 9.1533 9.1667 11.1476 11.1826 11.4864 11.5248 k = 0.4125 0.4125-0.0000 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1251 -26.1251 -24.0445 -24.0445 -24.0430 -24.0430 -6.5222 -6.5218 -6.2867 -6.2797 -6.2636 -6.2603 -6.1529 -6.1429 1.5284 1.5586 1.6925 1.7079 1.8626 1.8797 2.5520 2.5903 2.7038 2.7232 2.7875 2.7998 2.8578 2.8791 2.8823 2.8857 2.9941 3.0540 3.2131 3.2347 3.4267 3.4510 3.4943 3.5218 3.9982 4.0056 4.2089 4.2516 4.2568 4.2858 4.3259 4.3470 4.4159 4.4225 4.4266 4.4543 4.5365 4.6257 4.8201 4.8226 4.9323 4.9415 4.9582 4.9832 4.9979 5.0122 5.1389 5.1636 5.7018 5.7028 5.7033 5.7297 6.2258 6.2301 8.3968 8.3998 8.4314 8.4662 8.6110 8.6127 9.0397 9.0860 9.1475 9.1583 11.1057 11.1441 11.5539 11.5996 k = 0.4000 0.4000-0.0000 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0444 -24.0444 -24.0429 -24.0429 -6.5422 -6.5416 -6.2812 -6.2742 -6.2582 -6.2545 -6.1444 -6.1339 1.5140 1.5454 1.6772 1.6931 1.8885 1.9044 2.5206 2.5565 2.7047 2.7228 2.7831 2.7967 2.8583 2.8765 2.8851 2.8929 3.0225 3.0800 3.2127 3.2378 3.4347 3.4617 3.5168 3.5454 3.9961 4.0036 4.2017 4.2506 4.2559 4.2864 4.3237 4.3432 4.4109 4.4228 4.4254 4.4523 4.5489 4.6446 4.8042 4.8107 4.9366 4.9395 4.9644 4.9746 5.0030 5.0100 5.1586 5.1851 5.7026 5.7078 5.7083 5.7326 6.2043 6.2100 8.3898 8.4026 8.4267 8.4550 8.5898 8.5924 9.0175 9.0728 9.1407 9.1489 11.0588 11.0996 11.6254 11.6787 k = 0.3875 0.3875-0.0000 ( 6850 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0443 -24.0443 -24.0429 -24.0429 -6.5631 -6.5624 -6.2752 -6.2682 -6.2523 -6.2483 -6.1358 -6.1250 1.4988 1.5309 1.6597 1.6758 1.9165 1.9312 2.4887 2.5216 2.7073 2.7240 2.7786 2.7939 2.8564 2.8729 2.8918 2.9029 3.0512 3.1057 3.2127 3.2416 3.4434 3.4727 3.5402 3.5693 3.9938 4.0010 4.1946 4.2499 4.2552 4.2865 4.3208 4.3379 4.4058 4.4241 4.4243 4.4510 4.5631 4.6634 4.7892 4.7987 4.9315 4.9454 4.9663 4.9720 5.0070 5.0092 5.1783 5.2065 5.7004 5.7112 5.7161 5.7361 6.1832 6.1907 8.3758 8.4035 8.4283 8.4442 8.5682 8.5721 8.9939 9.0574 9.1328 9.1383 11.0069 11.0494 11.6979 11.7591 k = 0.3750 0.3750-0.0000 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1251 -26.1251 -24.0443 -24.0443 -24.0429 -24.0429 -6.5846 -6.5838 -6.2687 -6.2617 -6.2458 -6.2416 -6.1273 -6.1164 1.4828 1.5153 1.6402 1.6564 1.9464 1.9597 2.4564 2.4861 2.7120 2.7262 2.7741 2.7918 2.8535 2.8695 2.9009 2.9144 3.0800 3.1313 3.2134 3.2459 3.4525 3.4840 3.5640 3.5932 3.9913 3.9978 4.1878 4.2494 4.2546 4.2862 4.3169 4.3313 4.4013 4.4227 4.4267 4.4505 4.5788 4.6817 4.7755 4.7868 4.9264 4.9465 4.9611 4.9794 5.0042 5.0167 5.1980 5.2276 5.6959 5.7107 5.7253 5.7419 6.1637 6.1733 8.3585 8.4000 8.4327 8.4361 8.5469 8.5526 8.9693 9.0400 9.1232 9.1266 10.9503 10.9938 11.7679 11.8373 k = 0.3625 0.3625-0.0000 ( 6852 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0442 -24.0442 -24.0429 -24.0429 -6.6066 -6.6057 -6.2618 -6.2547 -6.2389 -6.2346 -6.1191 -6.1081 1.4660 1.4985 1.6188 1.6350 1.9778 1.9898 2.4240 2.4505 2.7189 2.7289 2.7697 2.7908 2.8506 2.8665 2.9118 2.9271 3.1086 3.1564 3.2148 3.2512 3.4620 3.4953 3.5879 3.6168 3.9887 3.9942 4.1812 4.2493 4.2543 4.2856 4.3121 4.3237 4.3976 4.4217 4.4300 4.4510 4.5957 4.6984 4.7640 4.7752 4.9213 4.9395 4.9625 4.9837 5.0046 5.0256 5.2178 5.2481 5.6882 5.7048 5.7364 5.7510 6.1468 6.1587 8.3397 8.3902 8.4321 8.4376 8.5267 8.5350 8.9440 9.0207 9.1120 9.1136 10.8895 10.9333 11.8307 11.9074 k = 0.3500 0.3500-0.0000 ( 6836 PWs) bands (ev): -48.4972 -48.4972 -26.1250 -26.1250 -24.0441 -24.0441 -24.0428 -24.0428 -6.6289 -6.6281 -6.2544 -6.2473 -6.2316 -6.2271 -6.1113 -6.1002 1.4482 1.4803 1.5957 1.6119 2.0103 2.0211 2.3916 2.4151 2.7280 2.7314 2.7655 2.7915 2.8482 2.8638 2.9240 2.9409 3.1365 3.1801 3.2182 3.2578 3.4718 3.5067 3.6115 3.6397 3.9858 3.9900 4.1749 4.2493 4.2541 4.2849 4.3060 4.3155 4.3947 4.4212 4.4340 4.4525 4.6132 4.7109 4.7574 4.7639 4.9161 4.9294 4.9655 4.9824 5.0106 5.0354 5.2377 5.2681 5.6768 5.6938 5.7495 5.7629 6.1332 6.1476 8.3205 8.3761 8.4292 8.4412 8.5090 8.5207 8.9181 8.9998 9.0989 9.0991 10.8248 10.8683 11.8775 11.9322 k = 0.3375 0.3375-0.0000 ( 6820 PWs) bands (ev): -48.4971 -48.4971 -26.1249 -26.1249 -24.0440 -24.0440 -24.0428 -24.0428 -6.6514 -6.6506 -6.2466 -6.2394 -6.2238 -6.2194 -6.1039 -6.0928 1.4294 1.4610 1.5711 1.5873 2.0438 2.0535 2.3593 2.3801 2.7330 2.7389 2.7618 2.7940 2.8471 2.8615 2.9374 2.9559 3.1632 3.1992 3.2268 3.2661 3.4817 3.5180 3.6345 3.6618 3.9828 3.9853 4.1692 4.2488 4.2539 4.2842 4.2989 4.3074 4.3928 4.4216 4.4389 4.4550 4.6310 4.7138 4.7532 4.7607 4.9106 4.9182 4.9683 4.9781 5.0194 5.0456 5.2581 5.2879 5.6613 5.6780 5.7647 5.7771 6.1235 6.1404 8.3012 8.3601 8.4240 8.4407 8.4967 8.5113 8.8917 8.9773 9.0829 9.0838 10.7564 10.7991 11.8963 11.9283 k = 0.3250 0.3250-0.0000 ( 6827 PWs) bands (ev): -48.4971 -48.4971 -26.1249 -26.1249 -24.0440 -24.0440 -24.0428 -24.0428 -6.6741 -6.6733 -6.2384 -6.2312 -6.2157 -6.2112 -6.0969 -6.0860 1.4098 1.4404 1.5452 1.5612 2.0780 2.0867 2.3275 2.3456 2.7333 2.7491 2.7608 2.7976 2.8482 2.8600 2.9519 2.9720 3.1876 3.2089 3.2453 3.2772 3.4916 3.5290 3.6566 3.6828 3.9794 3.9802 4.1641 4.2467 4.2530 4.2837 4.2912 4.3005 4.3916 4.4228 4.4445 4.4582 4.6486 4.7083 4.7431 4.7727 4.9046 4.9066 4.9707 4.9731 5.0288 5.0554 5.2793 5.3075 5.6419 5.6581 5.7819 5.7933 6.1177 6.1369 8.2823 8.3432 8.4152 8.4331 8.4924 8.5074 8.8649 8.9535 9.0649 9.0667 10.6849 10.7264 11.8989 11.9234 k = 0.3125 0.3125-0.0000 ( 6841 PWs) bands (ev): -48.4972 -48.4972 -26.1249 -26.1249 -24.0439 -24.0439 -24.0428 -24.0427 -6.6967 -6.6959 -6.2299 -6.2227 -6.2072 -6.2028 -6.0905 -6.0797 1.3893 1.4187 1.5182 1.5339 2.1125 2.1204 2.2964 2.3118 2.7325 2.7501 2.7704 2.8008 2.8532 2.8598 2.9672 2.9889 3.2084 3.2137 3.2692 3.2922 3.5015 3.5398 3.6777 3.7026 3.9746 3.9757 4.1599 4.2418 4.2503 4.2840 4.2843 4.2958 4.3912 4.4251 4.4510 4.4623 4.6657 4.6997 4.7339 4.7878 4.8947 4.8978 4.9684 4.9728 5.0378 5.0644 5.3018 5.3277 5.6190 5.6347 5.8011 5.8112 6.1155 6.1368 8.2640 8.3262 8.4031 8.4200 8.4949 8.5081 8.8377 8.9284 9.0451 9.0475 10.6104 10.6505 11.8982 11.9188 k = 0.3000 0.3000-0.0000 ( 6843 PWs) bands (ev): -48.4972 -48.4972 -26.1248 -26.1248 -24.0438 -24.0438 -24.0427 -24.0427 -6.7192 -6.7184 -6.2211 -6.2138 -6.1985 -6.1941 -6.0846 -6.0740 1.3679 1.3961 1.4902 1.5055 2.1466 2.1543 2.2666 2.2791 2.7308 2.7470 2.7839 2.8020 2.8622 2.8630 2.9834 3.0066 3.2175 3.2250 3.2948 3.3119 3.5113 3.5503 3.6975 3.7210 3.9687 3.9716 4.1569 4.2332 4.2442 4.2799 4.2857 4.2941 4.3916 4.4283 4.4583 4.4672 4.6810 4.6905 4.7266 4.8033 4.8828 4.8903 4.9647 4.9748 5.0457 5.0720 5.3260 5.3490 5.5933 5.6086 5.8221 5.8307 6.1164 6.1394 8.2466 8.3094 8.3893 8.4046 8.5005 8.5117 8.8102 8.9022 9.0235 9.0264 10.5333 10.5717 11.8971 11.9148 k = 0.2875 0.2875-0.0000 ( 6847 PWs) bands (ev): -48.4972 -48.4972 -26.1248 -26.1248 -24.0437 -24.0437 -24.0427 -24.0427 -6.7414 -6.7407 -6.2120 -6.2047 -6.1894 -6.1852 -6.0792 -6.0688 1.3459 1.3727 1.4614 1.4764 2.1777 2.1872 2.2406 2.2484 2.7286 2.7434 2.7954 2.8009 2.8691 2.8774 3.0004 3.0251 3.2213 3.2377 3.3210 3.3356 3.5210 3.5604 3.7158 3.7380 3.9626 3.9671 4.1550 4.2212 4.2343 4.2789 4.2888 4.2950 4.3927 4.4322 4.4664 4.4729 4.6816 4.6918 4.7238 4.8179 4.8717 4.8819 4.9620 4.9768 5.0523 5.0780 5.3524 5.3718 5.5655 5.5807 5.8445 5.8515 6.1198 6.1441 8.2303 8.2932 8.3749 8.3889 8.5074 8.5168 8.7822 8.8750 9.0001 9.0033 10.4538 10.4904 11.8965 11.9116 k = 0.2750 0.2750-0.0000 ( 6843 PWs) bands (ev): -48.4972 -48.4972 -26.1247 -26.1247 -24.0436 -24.0436 -24.0427 -24.0427 -6.7634 -6.7627 -6.2027 -6.1955 -6.1802 -6.1761 -6.0743 -6.0642 1.3234 1.3486 1.4319 1.4465 2.1880 2.2040 2.2347 2.2360 2.7261 2.7398 2.7982 2.8024 2.8823 2.8955 3.0180 3.0442 3.2254 3.2477 3.3474 3.3621 3.5305 3.5701 3.7326 3.7534 3.9563 3.9621 4.1545 4.2070 4.2217 4.2803 4.2928 4.2983 4.3944 4.4368 4.4752 4.4795 4.6732 4.6934 4.7301 4.8290 4.8637 4.8728 4.9607 4.9788 5.0572 5.0822 5.3810 5.3965 5.5363 5.5517 5.8680 5.8734 6.1251 6.1503 8.2151 8.2779 8.3608 8.3737 8.5144 8.5226 8.7539 8.8469 8.9751 8.9784 10.3721 10.4069 11.8967 11.9092 k = 0.2625 0.2625-0.0000 ( 6849 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0435 -24.0435 -24.0426 -24.0426 -6.7849 -6.7843 -6.1933 -6.1860 -6.1708 -6.1669 -6.0699 -6.0601 1.3005 1.3241 1.4020 1.4162 2.1674 2.1801 2.2625 2.2629 2.7235 2.7363 2.7945 2.8047 2.9015 2.9160 3.0362 3.0638 3.2298 3.2561 3.3740 3.3901 3.5399 3.5794 3.7476 3.7671 3.9498 3.9565 4.1547 4.1912 4.2084 4.2832 4.2973 4.3041 4.3966 4.4418 4.4846 4.4869 4.6654 4.6890 4.7419 4.8303 4.8633 4.8650 4.9607 4.9808 5.0604 5.0848 5.4117 5.4234 5.5066 5.5223 5.8923 5.8959 6.1316 6.1574 8.2014 8.2636 8.3474 8.3594 8.5209 8.5283 8.7253 8.8179 8.9486 8.9520 10.2885 10.3214 11.8977 11.9076 k = 0.2500 0.2500-0.0000 ( 6849 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0434 -24.0434 -24.0426 -24.0426 -6.8060 -6.8054 -6.1838 -6.1766 -6.1614 -6.1576 -6.0659 -6.0564 1.2773 1.2993 1.3719 1.3856 2.1411 2.1514 2.2957 2.2959 2.7209 2.7330 2.7901 2.8039 2.9249 2.9384 3.0549 3.0837 3.2346 3.2635 3.4004 3.4190 3.5491 3.5883 3.7608 3.7790 3.9432 3.9503 4.1538 4.1740 4.1970 4.2872 4.3025 4.3116 4.3994 4.4470 4.4947 4.4951 4.6584 4.6831 4.7546 4.8222 4.8540 4.8752 4.9619 4.9828 5.0619 5.0860 5.4434 5.4514 5.4782 5.4946 5.9170 5.9190 6.1388 6.1649 8.1891 8.2504 8.3348 8.3462 8.5266 8.5336 8.6964 8.7884 8.9209 8.9242 10.2031 10.2341 11.8993 11.9069 k = 0.2375 0.2375-0.0000 ( 6847 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0433 -24.0433 -24.0426 -24.0426 -6.8265 -6.8260 -6.1742 -6.1671 -6.1518 -6.1483 -6.0624 -6.0533 1.2541 1.2745 1.3418 1.3549 2.1145 2.1231 2.3290 2.3295 2.7184 2.7297 2.7852 2.8011 2.9508 2.9619 3.0740 3.1038 3.2399 3.2704 3.4265 3.4480 3.5582 3.5968 3.7721 3.7892 3.9366 3.9436 4.1476 4.1560 4.1921 4.2919 4.3088 4.3205 4.4026 4.4522 4.5042 4.5051 4.6522 4.6771 4.7660 4.8112 4.8459 4.8880 4.9643 4.9849 5.0618 5.0861 5.4436 5.4540 5.4882 5.4904 5.9419 5.9422 6.1462 6.1724 8.1785 8.2386 8.3234 8.3341 8.5309 8.5379 8.6673 8.7585 8.8921 8.8953 10.1160 10.1452 11.9013 11.9071 k = 0.2250 0.2250-0.0000 ( 6837 PWs) bands (ev): -48.4972 -48.4972 -26.1245 -26.1245 -24.0432 -24.0432 -24.0425 -24.0425 -6.8464 -6.8460 -6.1647 -6.1576 -6.1423 -6.1390 -6.0593 -6.0506 1.2310 1.2498 1.3118 1.3244 2.0884 2.0957 2.3619 2.3628 2.7160 2.7266 2.7801 2.7973 2.9781 2.9862 3.0933 3.1239 3.2457 3.2768 3.4521 3.4767 3.5674 3.6050 3.7817 3.7976 3.9300 3.9363 4.1344 4.1372 4.1958 4.2972 4.3161 4.3304 4.4064 4.4573 4.5141 4.5158 4.6469 4.6715 4.7740 4.7994 4.8409 4.9012 4.9677 4.9868 5.0605 5.0856 5.4148 5.4290 5.5225 5.5248 5.9655 5.9666 6.1537 6.1796 8.1695 8.2283 8.3131 8.3232 8.5335 8.5410 8.6381 8.7286 8.8626 8.8656 10.0275 10.0550 11.9023 11.9082 k = 0.2125 0.2125-0.0000 ( 6847 PWs) bands (ev): -48.4973 -48.4973 -26.1245 -26.1245 -24.0431 -24.0431 -24.0425 -24.0425 -6.8656 -6.8652 -6.1553 -6.1483 -6.1329 -6.1298 -6.0565 -6.0483 1.2082 1.2255 1.2821 1.2941 2.0631 2.0692 2.3940 2.3954 2.7138 2.7236 2.7749 2.7928 3.0059 3.0108 3.1128 3.1439 3.2521 3.2830 3.4770 3.5048 3.5766 3.6129 3.7895 3.8043 3.9232 3.9285 4.1169 4.1177 4.2052 4.3032 4.3242 4.3415 4.4106 4.4620 4.5246 4.5266 4.6424 4.6665 4.7766 4.7875 4.8411 4.9142 4.9722 4.9887 5.0581 5.0848 5.3861 5.4012 5.5601 5.5648 5.9884 5.9908 6.1607 6.1863 8.1622 8.2196 8.3040 8.3136 8.5338 8.5424 8.6091 8.6989 8.8327 8.8355 9.9376 9.9634 11.8984 11.9100 k = 0.2000 0.2000-0.0000 ( 6849 PWs) bands (ev): -48.4973 -48.4973 -26.1245 -26.1245 -24.0430 -24.0430 -24.0425 -24.0425 -6.8840 -6.8837 -6.1459 -6.1392 -6.1236 -6.1207 -6.0541 -6.0464 1.1858 1.2016 1.2529 1.2644 2.0388 2.0439 2.4250 2.4269 2.7117 2.7208 2.7696 2.7879 3.0336 3.0354 3.1324 3.1636 3.2589 3.2890 3.5009 3.5321 3.5862 3.6206 3.7957 3.8093 3.9163 3.9203 4.0975 4.0978 4.2182 4.3097 4.3328 4.3535 4.4153 4.4663 4.5357 4.5373 4.6389 4.6622 4.7732 4.7758 4.8474 4.9267 4.9775 4.9903 5.0551 5.0843 5.3582 5.3738 5.6001 5.6073 6.0107 6.0142 6.1673 6.1921 8.1569 8.2126 8.2961 8.3051 8.5313 8.5418 8.5806 8.6701 8.8027 8.8051 9.8465 9.8708 11.8865 11.9122 k = 0.1875 0.1875-0.0000 ( 6841 PWs) bands (ev): -48.4972 -48.4972 -26.1244 -26.1244 -24.0429 -24.0429 -24.0424 -24.0424 -6.9017 -6.9014 -6.1368 -6.1303 -6.1144 -6.1118 -6.0520 -6.0448 1.1640 1.1784 1.2244 1.2353 2.0156 2.0198 2.4549 2.4571 2.7098 2.7182 2.7644 2.7827 3.0596 3.0608 3.1520 3.1828 3.2663 3.2948 3.5236 3.5582 3.5962 3.6282 3.8004 3.8130 3.9093 3.9117 4.0772 4.0775 4.2338 4.3168 4.3418 4.3666 4.4203 4.4700 4.5471 4.5476 4.6365 4.6588 4.7645 4.7657 4.8580 4.9387 4.9835 4.9918 5.0516 5.0845 5.3313 5.3472 5.6423 5.6517 6.0323 6.0368 6.1731 6.1971 8.1534 8.2075 8.2894 8.2979 8.5254 8.5371 8.5545 8.6428 8.7729 8.7750 9.7544 9.7773 11.8712 11.9036 k = 0.1750 0.1750-0.0000 ( 6855 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0429 -24.0429 -24.0424 -24.0424 -6.9184 -6.9182 -6.1280 -6.1218 -6.1055 -6.1032 -6.0501 -6.0435 1.1430 1.1561 1.1969 1.2071 1.9934 1.9969 2.4834 2.4859 2.7081 2.7157 2.7593 2.7775 3.0831 3.0870 3.1714 3.2015 3.2743 3.3004 3.5448 3.5830 3.6068 3.6357 3.8040 3.8154 3.9021 3.9029 4.0562 4.0570 4.2511 4.3244 4.3508 4.3802 4.4256 4.4730 4.5575 4.5587 4.6349 4.6563 4.7534 4.7561 4.8710 4.9495 4.9902 4.9935 5.0482 5.0855 5.3057 5.3217 5.6864 5.6976 6.0530 6.0581 6.1782 6.2011 8.1520 8.2043 8.2839 8.2918 8.5154 8.5189 8.5404 8.6177 8.7438 8.7454 9.6616 9.6832 11.8557 11.8839 k = 0.1625 0.1625-0.0000 ( 6867 PWs) bands (ev): -48.4974 -48.4974 -26.1243 -26.1243 -24.0428 -24.0428 -24.0424 -24.0424 -6.9343 -6.9341 -6.1194 -6.1136 -6.0970 -6.0948 -6.0484 -6.0424 1.1229 1.1347 1.1704 1.1799 1.9725 1.9753 2.5104 2.5131 2.7067 2.7136 2.7544 2.7723 3.1057 3.1116 3.1907 3.2195 3.2827 3.3059 3.5642 3.6061 3.6183 3.6434 3.8064 3.8168 3.8939 3.8946 4.0349 4.0362 4.2697 4.3325 4.3598 4.3942 4.4313 4.4753 4.5667 4.5701 4.6344 4.6545 4.7428 4.7455 4.8853 4.9586 4.9959 4.9973 5.0451 5.0877 5.2815 5.2974 5.7320 5.7446 6.0726 6.0780 6.1824 6.2040 8.1527 8.2033 8.2795 8.2869 8.4929 8.5012 8.5328 8.5952 8.7156 8.7166 9.5685 9.5888 11.8412 11.8659 k = 0.1500 0.1500-0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0427 -24.0427 -24.0424 -24.0424 -6.9491 -6.9490 -6.1113 -6.1059 -6.0887 -6.0868 -6.0469 -6.0416 1.1038 1.1144 1.1451 1.1540 1.9529 1.9551 2.5356 2.5385 2.7055 2.7117 2.7498 2.7672 3.1271 3.1345 3.2096 3.2367 3.2917 3.3113 3.5819 3.6274 3.6307 3.6515 3.8081 3.8174 3.8849 3.8869 4.0136 4.0154 4.2891 4.3411 4.3687 4.4080 4.4373 4.4769 4.5753 4.5813 4.6348 4.6536 4.7327 4.7347 4.9002 4.9649 5.0002 5.0048 5.0429 5.0911 5.2588 5.2745 5.7788 5.7925 6.0909 6.0964 6.1859 6.2060 8.1557 8.2044 8.2763 8.2831 8.4669 8.4832 8.5241 8.5750 8.6888 8.6890 9.4753 9.4942 11.8281 11.8498 k = 0.1375 0.1375-0.0000 ( 6863 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0426 -24.0426 -24.0423 -24.0423 -6.9630 -6.9629 -6.1036 -6.0988 -6.0809 -6.0792 -6.0456 -6.0409 1.0858 1.0952 1.1212 1.1294 1.9345 1.9362 2.5590 2.5618 2.7047 2.7102 2.7454 2.7622 3.1470 3.1553 3.2281 3.2533 3.3009 3.3166 3.5980 3.6437 3.6462 3.6608 3.8090 3.8174 3.8760 3.8788 3.9923 3.9946 4.3087 4.3503 4.3773 4.4212 4.4436 4.4777 4.5832 4.5919 4.6361 4.6534 4.7231 4.7238 4.9150 4.9681 5.0069 5.0121 5.0423 5.0956 5.2378 5.2530 5.8262 5.8406 6.1077 6.1130 6.1885 6.2069 8.1611 8.2079 8.2742 8.2804 8.4418 8.4626 8.5138 8.5562 8.6629 8.6636 9.3824 9.4001 11.8167 11.8356 k = 0.1250 0.1250-0.0000 ( 6877 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0426 -24.0425 -24.0423 -24.0423 -6.9757 -6.9757 -6.0965 -6.0922 -6.0736 -6.0721 -6.0443 -6.0403 1.0691 1.0774 1.0989 1.1064 1.9175 1.9188 2.5802 2.5829 2.7042 2.7092 2.7415 2.7575 3.1654 3.1737 3.2460 3.2692 3.3101 3.3216 3.6130 3.6571 3.6607 3.6728 3.8095 3.8169 3.8672 3.8704 3.9712 3.9739 4.3282 4.3600 4.3855 4.4330 4.4500 4.4778 4.5907 4.6017 4.6382 4.6536 4.7131 4.7139 4.9287 4.9686 5.0152 5.0191 5.0441 5.1010 5.2185 5.2331 5.8739 5.8885 6.1230 6.1277 6.1904 6.2070 8.1690 8.2139 8.2731 8.2787 8.4181 8.4408 8.5019 8.5382 8.6383 8.6401 9.2905 9.3068 11.8069 11.8234 k = 0.1125 0.1125-0.0000 ( 6867 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0425 -24.0425 -24.0423 -24.0423 -6.9874 -6.9874 -6.0899 -6.0863 -6.0667 -6.0655 -6.0430 -6.0398 1.0537 1.0610 1.0783 1.0851 1.9020 1.9029 2.5991 2.6014 2.7044 2.7089 2.7380 2.7531 3.1821 3.1898 3.2633 3.2845 3.3192 3.3266 3.6274 3.6703 3.6715 3.6872 3.8096 3.8162 3.8586 3.8618 3.9505 3.9534 4.3470 4.3703 4.3934 4.4433 4.4567 4.4774 4.5981 4.6106 4.6410 4.6541 4.7028 4.7051 4.9404 4.9677 5.0242 5.0259 5.0490 5.1072 5.2011 5.2150 5.9210 5.9356 6.1367 6.1405 6.1919 6.2062 8.1794 8.2223 8.2731 8.2782 8.3960 8.4191 8.4890 8.5204 8.6155 8.6183 9.2000 9.2148 11.7988 11.8131 k = 0.1000 0.1000-0.0000 ( 6863 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0424 -24.0424 -24.0423 -24.0423 -6.9980 -6.9979 -6.0840 -6.0811 -6.0605 -6.0594 -6.0418 -6.0393 1.0398 1.0461 1.0595 1.0655 1.8879 1.8886 2.6154 2.6173 2.7053 2.7094 2.7351 2.7489 3.1969 3.2034 3.2797 3.2990 3.3277 3.3314 3.6415 3.6812 3.6831 3.7016 3.8094 3.8153 3.8503 3.8530 3.9302 3.9331 4.3646 4.3813 4.4009 4.4516 4.4632 4.4763 4.6053 4.6185 4.6442 4.6545 4.6932 4.6968 4.9489 4.9661 5.0327 5.0329 5.0569 5.1139 5.1858 5.1988 5.9671 5.9812 6.1487 6.1513 6.1929 6.2048 8.1923 8.2331 8.2742 8.2785 8.3759 8.3984 8.4756 8.5029 8.5945 8.5983 9.1115 9.1247 11.7922 11.8046 k = 0.0875 0.0875-0.0000 ( 6871 PWs) bands (ev): -48.4974 -48.4974 -26.1242 -26.1242 -24.0424 -24.0424 -24.0423 -24.0423 -7.0073 -7.0073 -6.0788 -6.0765 -6.0548 -6.0539 -6.0406 -6.0388 1.0273 1.0328 1.0426 1.0480 1.8754 1.8758 2.6288 2.6303 2.7071 2.7109 2.7326 2.7451 3.2097 3.2148 3.2950 3.3124 3.3354 3.3360 3.6557 3.6909 3.6951 3.7147 3.8089 3.8141 3.8424 3.8442 3.9105 3.9132 4.3803 4.3931 4.4079 4.4582 4.4690 4.4748 4.6125 4.6253 4.6477 4.6546 4.6844 4.6890 4.9542 4.9640 5.0397 5.0407 5.0673 5.1209 5.1728 5.1848 6.0111 6.0243 6.1590 6.1600 6.1938 6.2029 8.2077 8.2458 8.2766 8.2798 8.3580 8.3793 8.4627 8.4864 8.5753 8.5799 9.0257 9.0372 11.7871 11.7977 k = 0.0750 0.0750-0.0000 ( 6873 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0423 -24.0423 -24.0422 -24.0422 -7.0155 -7.0155 -6.0743 -6.0727 -6.0499 -6.0491 -6.0395 -6.0383 1.0164 1.0210 1.0278 1.0324 1.8644 1.8647 2.6393 2.6403 2.7099 2.7135 2.7306 2.7416 3.2207 3.2243 3.3091 3.3246 3.3404 3.3421 3.6703 3.7010 3.7064 3.7263 3.8082 3.8127 3.8351 3.8355 3.8915 3.8937 4.3939 4.4059 4.4144 4.4633 4.4730 4.4736 4.6196 4.6312 4.6510 4.6541 4.6768 4.6816 4.9567 4.9619 5.0462 5.0473 5.0796 5.1278 5.1620 5.1729 6.0523 6.0643 6.1667 6.1677 6.1948 6.2007 8.2250 8.2592 8.2808 8.2820 8.3426 8.3625 8.4514 8.4717 8.5581 8.5632 8.9432 8.9529 11.7833 11.7922 k = 0.0625 0.0625-0.0000 ( 6865 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0423 -24.0423 -24.0422 -24.0422 -7.0225 -7.0225 -6.0706 -6.0696 -6.0456 -6.0450 -6.0383 -6.0377 1.0072 1.0109 1.0152 1.0191 1.8550 1.8552 2.6469 2.6475 2.7136 2.7168 2.7291 2.7386 3.2297 3.2320 3.3218 3.3353 3.3446 3.3478 3.6851 3.7116 3.7169 3.7365 3.8071 3.8107 3.8272 3.8285 3.8734 3.8751 4.4057 4.4187 4.4204 4.4670 4.4710 4.4767 4.6266 4.6362 4.6528 4.6538 4.6709 4.6749 4.9573 4.9599 5.0516 5.0524 5.0930 5.1342 5.1537 5.1633 6.0895 6.1000 6.1715 6.1748 6.1959 6.1986 8.2432 8.2705 8.2848 8.2881 8.3303 8.3485 8.4434 8.4603 8.5430 8.5481 8.8649 8.8725 11.7807 11.7880 k = 0.0500 0.0500-0.0000 ( 6869 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0282 -7.0282 -6.0678 -6.0672 -6.0420 -6.0415 -6.0373 -6.0371 0.9996 1.0026 1.0049 1.0080 1.8473 1.8474 2.6521 2.6523 2.7178 2.7206 2.7282 2.7359 3.2369 3.2381 3.3328 3.3440 3.3483 3.3522 3.7003 3.7225 3.7266 3.7452 3.8053 3.8075 3.8200 3.8225 3.8567 3.8576 4.4161 4.4258 4.4308 4.4688 4.4693 4.4782 4.6332 4.6403 4.6508 4.6557 4.6668 4.6689 4.9569 4.9580 5.0554 5.0559 5.1063 5.1396 5.1478 5.1560 6.1219 6.1304 6.1748 6.1801 6.1971 6.1972 8.2607 8.2779 8.2880 8.2966 8.3230 8.3380 8.4412 8.4542 8.5302 8.5350 8.7913 8.7969 11.7790 11.7847 k = 0.0375 0.0375-0.0000 ( 6869 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0327 -7.0327 -6.0656 -6.0653 -6.0392 -6.0388 -6.0365 -6.0365 0.9937 0.9960 0.9968 0.9992 1.8413 1.8413 2.6553 2.6555 2.7218 2.7240 2.7277 2.7335 3.2422 3.2428 3.3421 3.3507 3.3516 3.3553 3.7156 3.7337 3.7356 3.7521 3.8027 3.8029 3.8135 3.8166 3.8423 3.8425 4.4252 4.4305 4.4418 4.4669 4.4703 4.4779 4.6390 4.6439 4.6488 4.6562 4.6640 4.6642 4.9561 4.9565 5.0579 5.0581 5.1185 5.1435 5.1442 5.1506 6.1482 6.1543 6.1771 6.1832 6.1970 6.1987 8.2748 8.2831 8.2906 8.2985 8.3236 8.3317 8.4479 8.4565 8.5201 8.5241 8.7235 8.7270 11.7781 11.7823 k = 0.0250 0.0250-0.0000 ( 6885 PWs) bands (ev): -48.4975 -48.4975 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0359 -7.0359 -6.0641 -6.0641 -6.0371 -6.0369 -6.0360 -6.0359 0.9896 0.9911 0.9912 0.9927 1.8369 1.8370 2.6573 2.6573 2.7252 2.7268 2.7277 2.7316 3.2459 3.2461 3.3493 3.3543 3.3550 3.3573 3.7307 3.7437 3.7444 3.7569 3.7979 3.7995 3.8059 3.8094 3.8321 3.8321 4.4324 4.4344 4.4514 4.4656 4.4698 4.4758 4.6439 4.6466 4.6475 4.6543 4.6617 4.6621 4.9552 4.9553 5.0592 5.0593 5.1289 5.1423 5.1454 5.1469 6.1672 6.1706 6.1788 6.1839 6.1992 6.2005 8.2843 8.2873 8.2916 8.2956 8.3269 8.3291 8.4655 8.4696 8.5129 8.5157 8.6626 8.6643 11.7777 11.7806 k = 0.0125 0.0125-0.0000 ( 6879 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0378 -7.0378 -6.0633 -6.0633 -6.0359 -6.0358 -6.0356 -6.0355 0.9873 0.9879 0.9881 0.9886 1.8343 1.8343 2.6583 2.6583 2.7276 2.7281 2.7284 2.7300 3.2481 3.2481 3.3544 3.3563 3.3571 3.3581 3.7446 3.7506 3.7528 3.7584 3.7946 3.7963 3.7973 3.8006 3.8271 3.8271 4.4370 4.4373 4.4597 4.4654 4.4684 4.4720 4.6473 4.6476 4.6485 4.6514 4.6608 4.6609 4.9546 4.9546 5.0598 5.0598 5.1370 5.1419 5.1441 5.1454 6.1782 6.1793 6.1803 6.1830 6.2023 6.2025 8.2896 8.2904 8.2914 8.2928 8.3282 8.3284 8.4909 8.4920 8.5087 8.5103 8.6119 8.6123 11.7779 11.7796 k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0384 -7.0384 -6.0631 -6.0631 -6.0354 -6.0354 -6.0354 -6.0354 0.9869 0.9869 0.9869 0.9869 1.8335 1.8335 2.6587 2.6587 2.7289 2.7289 2.7289 2.7289 3.2488 3.2488 3.3573 3.3573 3.3573 3.3573 3.7548 3.7548 3.7548 3.7548 3.7944 3.7944 3.7944 3.7944 3.8258 3.8258 4.4385 4.4385 4.4667 4.4667 4.4667 4.4667 4.6489 4.6489 4.6489 4.6489 4.6604 4.6604 4.9544 4.9544 5.0599 5.0599 5.1425 5.1425 5.1425 5.1425 6.1817 6.1817 6.1817 6.1817 6.2037 6.2037 8.2915 8.2915 8.2915 8.2915 8.3283 8.3283 8.5079 8.5079 8.5079 8.5079 8.5867 8.5867 11.7785 11.7785 k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0384 -7.0384 -6.0631 -6.0631 -6.0354 -6.0354 -6.0354 -6.0354 0.9869 0.9869 0.9869 0.9869 1.8335 1.8335 2.6587 2.6587 2.7289 2.7289 2.7289 2.7289 3.2488 3.2488 3.3573 3.3573 3.3573 3.3573 3.7548 3.7548 3.7548 3.7548 3.7944 3.7944 3.7944 3.7944 3.8258 3.8258 4.4385 4.4385 4.4667 4.4667 4.4667 4.4667 4.6489 4.6489 4.6489 4.6489 4.6604 4.6604 4.9544 4.9544 5.0599 5.0599 5.1425 5.1425 5.1425 5.1425 6.1817 6.1817 6.1817 6.1817 6.2037 6.2037 8.2915 8.2915 8.2915 8.2915 8.3283 8.3283 8.5079 8.5079 8.5079 8.5079 8.5867 8.5867 11.7785 11.7785 k = 0.0102 0.0102 0.0102 ( 6880 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0378 -7.0378 -6.0633 -6.0633 -6.0358 -6.0357 -6.0357 -6.0356 0.9874 0.9880 0.9880 0.9886 1.8343 1.8343 2.6583 2.6583 2.7278 2.7281 2.7281 2.7301 3.2481 3.2481 3.3543 3.3567 3.3567 3.3581 3.7448 3.7518 3.7518 3.7577 3.7959 3.7959 3.7967 3.8006 3.8271 3.8271 4.4372 4.4372 4.4594 4.4670 4.4670 4.4722 4.6476 4.6478 4.6478 4.6516 4.6608 4.6608 4.9546 4.9546 5.0598 5.0598 5.1367 5.1431 5.1431 5.1454 6.1786 6.1786 6.1803 6.1833 6.2024 6.2024 8.2904 8.2904 8.2910 8.2925 8.3283 8.3283 8.4914 8.4914 8.5088 8.5104 8.6121 8.6121 11.7784 11.7796 k = 0.0204 0.0204 0.0204 ( 6883 PWs) bands (ev): -48.4975 -48.4975 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0359 -7.0359 -6.0641 -6.0641 -6.0367 -6.0365 -6.0365 -6.0363 0.9900 0.9911 0.9911 0.9924 1.8369 1.8369 2.6573 2.6573 2.7263 2.7263 2.7271 2.7316 3.2460 3.2460 3.3493 3.3550 3.3550 3.3566 3.7323 3.7445 3.7445 3.7535 3.7979 3.7979 3.8076 3.8110 3.8317 3.8317 4.4336 4.4336 4.4507 4.4679 4.4679 4.4760 4.6447 4.6447 4.6478 4.6556 4.6617 4.6617 4.9553 4.9553 5.0592 5.0592 5.1281 5.1451 5.1451 5.1454 6.1681 6.1681 6.1791 6.1849 6.2000 6.2000 8.2874 8.2874 8.2912 8.2941 8.3273 8.3273 8.4672 8.4672 8.5131 8.5164 8.6633 8.6633 11.7799 11.7828 k = 0.0306 0.0306 0.0306 ( 6871 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0327 -7.0327 -6.0654 -6.0654 -6.0382 -6.0377 -6.0377 -6.0376 0.9947 0.9963 0.9963 0.9984 1.8413 1.8413 2.6555 2.6555 2.7234 2.7234 2.7267 2.7334 3.2426 3.2426 3.3423 3.3522 3.3522 3.3527 3.7194 3.7353 3.7353 3.7467 3.7977 3.7977 3.8222 3.8235 3.8399 3.8399 4.4282 4.4282 4.4407 4.4688 4.4688 4.4780 4.6401 4.6401 4.6496 4.6605 4.6629 4.6629 4.9563 4.9563 5.0579 5.0579 5.1166 5.1428 5.1490 5.1490 6.1491 6.1491 6.1779 6.1867 6.1979 6.1979 8.2825 8.2825 8.2920 8.2963 8.3238 8.3238 8.4519 8.4519 8.5207 8.5256 8.7250 8.7250 11.7832 11.7881 k = 0.0408 0.0408 0.0408 ( 6871 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0422 -24.0422 -24.0422 -24.0422 -7.0282 -7.0282 -6.0672 -6.0672 -6.0401 -6.0395 -6.0395 -6.0394 1.0014 1.0036 1.0036 1.0064 1.8473 1.8473 2.6525 2.6525 2.7198 2.7198 2.7267 2.7356 3.2378 3.2378 3.3333 3.3465 3.3484 3.3484 3.7069 3.7255 3.7255 3.7395 3.7946 3.7946 3.8373 3.8384 3.8511 3.8511 4.4213 4.4213 4.4295 4.4693 4.4693 4.4783 4.6340 4.6340 4.6530 4.6641 4.6641 4.6663 4.9574 4.9574 5.0554 5.0554 5.1027 5.1377 5.1553 5.1553 6.1220 6.1220 6.1768 6.1883 6.1960 6.1960 8.2753 8.2753 8.2935 8.2992 8.3182 8.3182 8.4483 8.4483 8.5315 8.5379 8.7935 8.7935 11.7883 11.7956 k = 0.0510 0.0510 0.0510 ( 6868 PWs) bands (ev): -48.4974 -48.4974 -26.1241 -26.1241 -24.0423 -24.0423 -24.0423 -24.0423 -7.0225 -7.0225 -6.0695 -6.0695 -6.0426 -6.0418 -6.0418 -6.0418 1.0102 1.0128 1.0128 1.0165 1.8550 1.8550 2.6478 2.6478 2.7160 2.7160 2.7269 2.7379 3.2315 3.2315 3.3226 3.3379 3.3435 3.3435 3.6950 3.7155 3.7155 3.7326 3.7892 3.7892 3.8522 3.8554 3.8640 3.8640 4.4134 4.4134 4.4174 4.4693 4.4693 4.4769 4.6267 4.6267 4.6578 4.6654 4.6654 4.6727 4.9585 4.9585 5.0519 5.0519 5.0867 5.1306 5.1646 5.1646 6.0881 6.0881 6.1755 6.1898 6.1941 6.1941 8.2655 8.2655 8.2957 8.3027 8.3129 8.3129 8.4544 8.4544 8.5451 8.5529 8.8673 8.8673 11.7951 11.8051 k = 0.0612 0.0612 0.0612 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1241 -26.1241 -24.0423 -24.0423 -24.0423 -24.0423 -7.0155 -7.0155 -6.0722 -6.0722 -6.0457 -6.0446 -6.0445 -6.0445 1.0210 1.0240 1.0240 1.0286 1.8644 1.8644 2.6410 2.6410 2.7126 2.7126 2.7275 2.7406 3.2239 3.2239 3.3103 3.3270 3.3377 3.3377 3.6839 3.7057 3.7057 3.7261 3.7819 3.7819 3.8680 3.8727 3.8780 3.8780 4.4044 4.4045 4.4045 4.4685 4.4685 4.4741 4.6183 4.6183 4.6638 4.6669 4.6669 4.6796 4.9593 4.9593 5.0475 5.0475 5.0689 5.1219 5.1769 5.1769 6.0483 6.0483 6.1741 6.1909 6.1920 6.1920 8.2540 8.2540 8.2985 8.3069 8.3099 8.3099 8.4674 8.4674 8.5613 8.5705 8.9454 8.9454 11.8034 11.8154 k = 0.0714 0.0714 0.0714 ( 6844 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0423 -24.0423 -24.0423 -24.0423 -7.0073 -7.0073 -6.0755 -6.0755 -6.0492 -6.0480 -6.0477 -6.0477 1.0336 1.0370 1.0370 1.0426 1.8753 1.8753 2.6315 2.6315 2.7099 2.7099 2.7284 2.7435 3.2148 3.2148 3.2964 3.3137 3.3311 3.3311 3.6737 3.6960 3.6960 3.7200 3.7729 3.7729 3.8846 3.8903 3.8925 3.8925 4.3907 4.3948 4.3948 4.4670 4.4670 4.4700 4.6088 4.6088 4.6684 4.6684 4.6708 4.6868 4.9594 4.9594 5.0428 5.0428 5.0499 5.1120 5.1925 5.1925 6.0037 6.0037 6.1722 6.1893 6.1893 6.1915 8.2427 8.2427 8.3020 8.3091 8.3091 8.3118 8.4849 8.4849 8.5797 8.5903 9.0268 9.0268 11.8131 11.8267 k = 0.0816 0.0816 0.0816 ( 6850 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0423 -24.0423 -24.0423 -24.0423 -6.9979 -6.9979 -6.0792 -6.0792 -6.0531 -6.0518 -6.0513 -6.0513 1.0480 1.0518 1.0518 1.0584 1.8877 1.8877 2.6191 2.6191 2.7082 2.7082 2.7296 2.7466 3.2044 3.2044 3.2812 3.2983 3.3238 3.3238 3.6644 3.6864 3.6864 3.7142 3.7623 3.7623 3.9018 3.9075 3.9075 3.9080 4.3763 4.3843 4.3843 4.4648 4.4648 4.4649 4.5985 4.5985 4.6701 4.6701 4.6785 4.6942 4.9587 4.9587 5.0302 5.0383 5.0383 5.1013 5.2109 5.2109 5.9550 5.9550 6.1698 6.1860 6.1860 6.1914 8.2328 8.2328 8.3061 8.3102 8.3102 8.3173 8.5056 8.5056 8.6000 8.6120 9.1103 9.1103 11.8237 11.8393 k = 0.0918 0.0918 0.0918 ( 6850 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0424 -24.0424 -24.0424 -24.0424 -6.9874 -6.9874 -6.0833 -6.0833 -6.0576 -6.0561 -6.0553 -6.0553 1.0641 1.0682 1.0682 1.0760 1.9015 1.9015 2.6039 2.6039 2.7076 2.7076 2.7311 2.7500 3.1926 3.1926 3.2647 3.2810 3.3158 3.3158 3.6558 3.6769 3.6769 3.7089 3.7502 3.7502 3.9196 3.9225 3.9225 3.9257 4.3615 4.3732 4.3732 4.4589 4.4619 4.4619 4.5876 4.5876 4.6718 4.6718 4.6867 4.7018 4.9569 4.9569 5.0104 5.0347 5.0347 5.0903 5.2321 5.2321 5.9033 5.9033 6.1668 6.1821 6.1821 6.1906 8.2252 8.2252 8.3108 8.3126 8.3126 8.3235 8.5287 8.5287 8.6219 8.6352 9.1952 9.1952 11.8347 11.8501 k = 0.1020 0.1020 0.1020 ( 6850 PWs) bands (ev): -48.4973 -48.4973 -26.1242 -26.1242 -24.0424 -24.0424 -24.0424 -24.0424 -6.9757 -6.9757 -6.0879 -6.0879 -6.0624 -6.0608 -6.0598 -6.0598 1.0819 1.0862 1.0862 1.0953 1.9167 1.9167 2.5859 2.5859 2.7079 2.7079 2.7330 2.7536 3.1796 3.1796 3.2472 3.2618 3.3073 3.3073 3.6479 3.6671 3.6671 3.7037 3.7369 3.7369 3.9376 3.9376 3.9380 3.9432 4.3463 4.3617 4.3617 4.4523 4.4583 4.4583 4.5764 4.5764 4.6737 4.6737 4.6952 4.7094 4.9541 4.9541 4.9908 5.0322 5.0322 5.0794 5.2559 5.2559 5.8493 5.8493 6.1631 6.1773 6.1773 6.1889 8.2202 8.2202 8.3160 8.3161 8.3161 8.3304 8.5536 8.5536 8.6451 8.6598 9.2803 9.2803 11.8457 11.8619 k = 0.1122 0.1122 0.1122 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0425 -24.0425 -24.0425 -24.0425 -6.9629 -6.9629 -6.0928 -6.0928 -6.0677 -6.0659 -6.0646 -6.0646 1.1010 1.1057 1.1057 1.1161 1.9332 1.9332 2.5654 2.5654 2.7090 2.7090 2.7351 2.7573 3.1653 3.1653 3.2287 3.2411 3.2984 3.2984 3.6407 3.6568 3.6568 3.6987 3.7227 3.7227 3.9525 3.9525 3.9567 3.9605 4.3308 4.3497 4.3497 4.4452 4.4541 4.4541 4.5650 4.5650 4.6757 4.6757 4.7037 4.7170 4.9506 4.9506 4.9721 5.0308 5.0308 5.0689 5.2820 5.2820 5.7938 5.7938 6.1585 6.1718 6.1718 6.1863 8.2181 8.2181 8.3205 8.3205 8.3215 8.3377 8.5799 8.5799 8.6694 8.6855 9.3646 9.3646 11.8559 11.8728 k = 0.1224 0.1224 0.1224 ( 6859 PWs) bands (ev): -48.4973 -48.4973 -26.1243 -26.1243 -24.0425 -24.0425 -24.0425 -24.0425 -6.9490 -6.9490 -6.0982 -6.0982 -6.0733 -6.0714 -6.0697 -6.0697 1.1215 1.1263 1.1263 1.1382 1.9507 1.9507 2.5425 2.5425 2.7106 2.7106 2.7375 2.7611 3.1500 3.1500 3.2094 3.2190 3.2892 3.2892 3.6339 3.6453 3.6453 3.6938 3.7080 3.7080 3.9671 3.9671 3.9757 3.9775 4.3154 4.3377 4.3377 4.4379 4.4494 4.4494 4.5538 4.5538 4.6779 4.6779 4.7121 4.7245 4.9468 4.9468 4.9548 5.0303 5.0303 5.0591 5.3102 5.3102 5.7373 5.7373 6.1532 6.1656 6.1656 6.1827 8.2190 8.2190 8.3256 8.3256 8.3274 8.3456 8.6072 8.6072 8.6944 8.7121 9.4472 9.4472 11.8648 11.8822 k = 0.1327 0.1327 0.1327 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0426 -24.0426 -24.0426 -24.0426 -6.9341 -6.9341 -6.1038 -6.1038 -6.0793 -6.0773 -6.0751 -6.0751 1.1431 1.1482 1.1482 1.1617 1.9693 1.9693 2.5174 2.5174 2.7129 2.7129 2.7403 2.7651 3.1338 3.1338 3.1896 3.1959 3.2797 3.2797 3.6276 3.6319 3.6319 3.6889 3.6936 3.6936 3.9812 3.9812 3.9941 3.9948 4.3002 4.3257 4.3257 4.4305 4.4442 4.4442 4.5429 4.5429 4.6802 4.6802 4.7200 4.7319 4.9392 4.9430 4.9430 5.0305 5.0305 5.0502 5.3404 5.3404 5.6803 5.6803 6.1470 6.1586 6.1586 6.1782 8.2227 8.2227 8.3313 8.3313 8.3335 8.3538 8.6355 8.6355 8.7201 8.7393 9.5271 9.5271 11.8718 11.8897 k = 0.1429 0.1429 0.1429 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0427 -24.0426 -24.0426 -24.0426 -6.9183 -6.9183 -6.1098 -6.1098 -6.0856 -6.0835 -6.0809 -6.0809 1.1657 1.1709 1.1709 1.1861 1.9887 1.9887 2.4903 2.4903 2.7155 2.7155 2.7433 2.7692 3.1169 3.1169 3.1693 3.1721 3.2700 3.2700 3.6158 3.6158 3.6215 3.6802 3.6802 3.6838 3.9946 3.9946 4.0101 4.0138 4.2854 4.3140 4.3140 4.4233 4.4386 4.4386 4.5327 4.5327 4.6828 4.6828 4.7273 4.7392 4.9259 4.9397 4.9397 5.0308 5.0308 5.0425 5.3725 5.3725 5.6236 5.6236 6.1401 6.1510 6.1510 6.1727 8.2292 8.2292 8.3375 8.3375 8.3397 8.3623 8.6644 8.6644 8.7463 8.7670 9.6035 9.6035 11.8766 11.8950 k = 0.1531 0.1531 0.1531 ( 6844 PWs) bands (ev): -48.4973 -48.4973 -26.1244 -26.1244 -24.0427 -24.0427 -24.0427 -24.0427 -6.9015 -6.9015 -6.1161 -6.1161 -6.0922 -6.0900 -6.0868 -6.0868 1.1891 1.1944 1.1944 1.2115 2.0087 2.0087 2.4614 2.4614 2.7185 2.7185 2.7467 2.7732 3.0995 3.0995 3.1478 3.1488 3.2603 3.2603 3.5968 3.5968 3.6155 3.6683 3.6683 3.6785 4.0071 4.0071 4.0254 4.0326 4.2714 4.3029 4.3029 4.4166 4.4328 4.4328 4.5232 4.5232 4.6858 4.6858 4.7336 4.7462 4.9151 4.9370 4.9370 5.0311 5.0311 5.0361 5.4061 5.4061 5.5675 5.5675 6.1325 6.1427 6.1427 6.1665 8.2385 8.2385 8.3442 8.3442 8.3460 8.3709 8.6938 8.6938 8.7729 8.7952 9.6754 9.6754 11.8787 11.8978 k = 0.1633 0.1633 0.1633 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1245 -26.1245 -24.0428 -24.0428 -24.0428 -24.0428 -6.8838 -6.8838 -6.1226 -6.1226 -6.0991 -6.0968 -6.0930 -6.0930 1.2131 1.2184 1.2184 1.2376 2.0291 2.0291 2.4309 2.4309 2.7217 2.7217 2.7502 2.7771 3.0818 3.0818 3.1235 3.1283 3.2505 3.2505 3.5748 3.5748 3.6096 3.6577 3.6577 3.6729 4.0185 4.0185 4.0398 4.0508 4.2584 4.2926 4.2926 4.4105 4.4267 4.4267 4.5145 4.5145 4.6891 4.6891 4.7388 4.7531 4.9073 4.9349 4.9349 5.0310 5.0311 5.0311 5.4409 5.4409 5.5126 5.5126 6.1243 6.1339 6.1339 6.1595 8.2504 8.2504 8.3514 8.3514 8.3522 8.3796 8.7237 8.7237 8.7998 8.8237 9.7421 9.7421 11.8779 11.8980 k = 0.1735 0.1735 0.1735 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1245 -26.1245 -24.0428 -24.0428 -24.0428 -24.0428 -6.8653 -6.8653 -6.1294 -6.1294 -6.1061 -6.1037 -6.0994 -6.0994 1.2375 1.2428 1.2428 1.2641 2.0497 2.0497 2.3990 2.3990 2.7252 2.7252 2.7541 2.7809 3.0641 3.0641 3.0994 3.1080 3.2406 3.2406 3.5504 3.5504 3.6037 3.6482 3.6482 3.6670 4.0288 4.0288 4.0534 4.0682 4.2469 4.2832 4.2832 4.4053 4.4207 4.4207 4.5066 4.5066 4.6930 4.6930 4.7425 4.7598 4.9027 4.9336 4.9336 5.0274 5.0305 5.0305 5.4548 5.4548 5.4812 5.4812 6.1157 6.1248 6.1248 6.1519 8.2647 8.2647 8.3582 8.3592 8.3592 8.3882 8.7539 8.7539 8.8271 8.8525 9.8032 9.8032 11.8741 11.8954 k = 0.1837 0.1837 0.1837 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1246 -26.1246 -24.0429 -24.0429 -24.0429 -24.0429 -6.8460 -6.8460 -6.1363 -6.1363 -6.1134 -6.1109 -6.1060 -6.1060 1.2621 1.2672 1.2672 1.2909 2.0700 2.0700 2.3660 2.3660 2.7288 2.7288 2.7582 2.7843 3.0467 3.0467 3.0760 3.0881 3.2308 3.2308 3.5241 3.5241 3.5976 3.6394 3.6394 3.6606 4.0377 4.0377 4.0660 4.0842 4.2374 4.2750 4.2750 4.4011 4.4149 4.4149 4.4996 4.4996 4.6974 4.6974 4.7448 4.7662 4.9011 4.9330 4.9330 5.0251 5.0291 5.0291 5.4045 5.4045 5.5170 5.5170 6.1067 6.1154 6.1154 6.1437 8.2809 8.2809 8.3640 8.3679 8.3679 8.3966 8.7844 8.7844 8.8546 8.8815 9.8583 9.8583 11.8670 11.8898 k = 0.1939 0.1939 0.1939 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1246 -26.1246 -24.0430 -24.0430 -24.0430 -24.0430 -6.8260 -6.8260 -6.1434 -6.1434 -6.1208 -6.1183 -6.1126 -6.1126 1.2866 1.2915 1.2915 1.3177 2.0894 2.0894 2.3324 2.3324 2.7326 2.7326 2.7624 2.7873 3.0299 3.0299 3.0537 3.0689 3.2210 3.2210 3.4966 3.4966 3.5914 3.6309 3.6309 3.6537 4.0452 4.0452 4.0776 4.0982 4.2306 4.2682 4.2682 4.3982 4.4093 4.4093 4.4934 4.4934 4.7023 4.7023 4.7456 4.7723 4.9026 4.9329 4.9329 5.0243 5.0268 5.0268 5.3544 5.3544 5.5558 5.5558 6.0976 6.1060 6.1060 6.1353 8.2985 8.2985 8.3695 8.3779 8.3779 8.4048 8.8152 8.8152 8.8824 8.9107 9.9073 9.9073 11.8565 11.8812 k = 0.2041 0.2041 0.2041 ( 6842 PWs) bands (ev): -48.4972 -48.4972 -26.1247 -26.1247 -24.0431 -24.0431 -24.0431 -24.0431 -6.8054 -6.8054 -6.1507 -6.1507 -6.1283 -6.1257 -6.1194 -6.1194 1.3108 1.3154 1.3154 1.3443 2.1072 2.1072 2.2992 2.2992 2.7364 2.7364 2.7668 2.7896 3.0141 3.0141 3.0331 3.0507 3.2113 3.2113 3.4682 3.4682 3.5849 3.6225 3.6225 3.6463 4.0513 4.0513 4.0882 4.1096 4.2271 4.2627 4.2627 4.3965 4.4042 4.4042 4.4879 4.4879 4.7078 4.7078 4.7453 4.7781 4.9066 4.9330 4.9330 5.0233 5.0233 5.0248 5.3066 5.3066 5.5957 5.5957 6.0886 6.0967 6.0967 6.1269 8.3162 8.3162 8.3747 8.3902 8.3902 8.4126 8.8461 8.8461 8.9104 8.9401 9.9502 9.9502 11.8424 11.8692 k = 0.2143 0.2143 0.2143 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0431 -24.0431 -24.0431 -24.0431 -6.7842 -6.7842 -6.1581 -6.1581 -6.1359 -6.1333 -6.1262 -6.1262 1.3345 1.3387 1.3387 1.3704 2.1213 2.1213 2.2679 2.2679 2.7403 2.7403 2.7714 2.7910 2.9994 2.9994 3.0146 3.0336 3.2017 3.2017 3.4395 3.4395 3.5782 3.6141 3.6141 3.6384 4.0561 4.0561 4.0979 4.1176 4.2277 4.2585 4.2585 4.3962 4.3995 4.3995 4.4830 4.4830 4.7137 4.7137 4.7440 4.7835 4.9128 4.9331 4.9331 5.0186 5.0186 5.0266 5.2617 5.2617 5.6366 5.6366 6.0801 6.0878 6.0878 6.1186 8.3328 8.3328 8.3795 8.4059 8.4059 8.4200 8.8771 8.8771 8.9388 8.9697 9.9872 9.9872 11.8242 11.8532 k = 0.2245 0.2245 0.2245 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1248 -26.1248 -24.0432 -24.0432 -24.0432 -24.0432 -6.7626 -6.7626 -6.1655 -6.1655 -6.1436 -6.1410 -6.1331 -6.1331 1.3574 1.3610 1.3610 1.3956 2.1278 2.1278 2.2425 2.2425 2.7442 2.7442 2.7759 2.7913 2.9863 2.9863 2.9986 3.0181 3.1923 3.1923 3.4110 3.4110 3.5712 3.6056 3.6056 3.6299 4.0599 4.0599 4.1068 4.1223 4.2323 4.2555 4.2555 4.3954 4.3954 4.3971 4.4787 4.4787 4.7199 4.7199 4.7420 4.7883 4.9206 4.9324 4.9324 5.0125 5.0125 5.0296 5.2203 5.2203 5.6783 5.6783 6.0721 6.0796 6.0796 6.1107 8.3469 8.3469 8.3840 8.4262 8.4262 8.4269 8.9082 8.9082 8.9673 8.9993 10.0190 10.0190 11.8017 11.8311 k = 0.2347 0.2347 0.2347 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1248 -26.1248 -24.0433 -24.0433 -24.0433 -24.0433 -6.7405 -6.7405 -6.1730 -6.1730 -6.1513 -6.1486 -6.1399 -6.1399 1.3793 1.3822 1.3822 1.4199 2.1205 2.1205 2.2290 2.2290 2.7481 2.7481 2.7806 2.7904 2.9749 2.9749 2.9857 3.0043 3.1831 3.1831 3.3832 3.3832 3.5638 3.5969 3.5969 3.6209 4.0628 4.0628 4.1152 4.1244 4.2402 4.2535 4.2535 4.3918 4.3918 4.3990 4.4748 4.4748 4.7263 4.7263 4.7396 4.7927 4.9296 4.9300 4.9300 5.0055 5.0055 5.0336 5.1833 5.1833 5.7205 5.7205 6.0652 6.0723 6.0723 6.1037 8.3583 8.3583 8.3881 8.4334 8.4511 8.4511 8.9392 8.9392 8.9961 9.0289 10.0460 10.0460 11.7744 11.8043 k = 0.2449 0.2449 0.2449 ( 6857 PWs) bands (ev): -48.4973 -48.4973 -26.1249 -26.1249 -24.0434 -24.0434 -24.0434 -24.0434 -6.7181 -6.7181 -6.1804 -6.1804 -6.1590 -6.1563 -6.1468 -6.1468 1.3999 1.4020 1.4020 1.4428 2.0982 2.0982 2.2286 2.2286 2.7521 2.7521 2.7852 2.7884 2.9655 2.9655 2.9760 2.9925 3.1742 3.1742 3.3565 3.3565 3.5562 3.5879 3.5879 3.6114 4.0651 4.0651 4.1233 4.1249 4.2504 4.2524 4.2524 4.3886 4.3886 4.4018 4.4714 4.4714 4.7327 4.7327 4.7369 4.7963 4.9241 4.9241 4.9393 4.9986 4.9986 5.0385 5.1511 5.1511 5.7632 5.7632 6.0597 6.0663 6.0663 6.0978 8.3675 8.3675 8.3918 8.4393 8.4799 8.4799 8.9701 8.9701 9.0249 9.0584 10.0688 10.0688 11.7417 11.7724 k = 0.2551 0.2551 0.2551 ( 6857 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0435 -24.0435 -24.0435 -24.0435 -6.6955 -6.6955 -6.1879 -6.1879 -6.1666 -6.1640 -6.1536 -6.1536 1.4192 1.4202 1.4202 1.4641 2.0667 2.0667 2.2351 2.2351 2.7562 2.7562 2.7855 2.7899 2.9582 2.9582 2.9695 2.9829 3.1656 3.1656 3.3315 3.3315 3.5482 3.5787 3.5787 3.6014 4.0670 4.0670 4.1248 4.1312 4.2520 4.2520 4.2618 4.3858 4.3858 4.4054 4.4683 4.4683 4.7340 4.7388 4.7388 4.7993 4.9131 4.9131 4.9492 4.9933 4.9933 5.0439 5.1241 5.1241 5.8063 5.8063 6.0558 6.0619 6.0619 6.0934 8.3750 8.3750 8.3952 8.4447 8.5118 8.5118 9.0007 9.0007 9.0538 9.0877 10.0883 10.0883 11.7033 11.7350 k = 0.2653 0.2653 0.2653 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1250 -26.1250 -24.0435 -24.0435 -24.0435 -24.0435 -6.6727 -6.6727 -6.1953 -6.1953 -6.1742 -6.1715 -6.1603 -6.1603 1.4365 1.4365 1.4368 1.4836 2.0313 2.0313 2.2431 2.2431 2.7605 2.7605 2.7822 2.7945 2.9530 2.9530 2.9660 2.9755 3.1574 3.1574 3.3086 3.3086 3.5401 3.5692 3.5692 3.5910 4.0688 4.0688 4.1248 4.1391 4.2522 4.2522 4.2737 4.3833 4.3833 4.4094 4.4656 4.4656 4.7309 4.7447 4.7447 4.8016 4.8963 4.8963 4.9589 4.9902 4.9902 5.0496 5.1020 5.1020 5.8496 5.8496 6.0540 6.0594 6.0594 6.0908 8.3815 8.3815 8.3984 8.4496 8.5460 8.5460 9.0309 9.0309 9.0826 9.1166 10.1051 10.1051 11.6589 11.6916 k = 0.2755 0.2755 0.2755 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0436 -24.0436 -24.0436 -24.0436 -6.6498 -6.6498 -6.2026 -6.2026 -6.1816 -6.1790 -6.1670 -6.1670 1.4510 1.4510 1.4527 1.5011 1.9941 1.9941 2.2503 2.2503 2.7652 2.7652 2.7788 2.7992 2.9500 2.9500 2.9652 2.9704 3.1497 3.1497 3.2883 3.2883 3.5316 3.5595 3.5595 3.5802 4.0706 4.0706 4.1254 4.1472 4.2528 4.2528 4.2857 4.3811 4.3811 4.4137 4.4632 4.4632 4.7277 4.7500 4.7500 4.8032 4.8748 4.8748 4.9681 4.9888 4.9888 5.0551 5.0841 5.0841 5.8928 5.8928 6.0547 6.0592 6.0592 6.0905 8.3873 8.3873 8.4014 8.4540 8.5818 8.5818 9.0605 9.0605 9.1110 9.1449 10.1198 10.1198 11.6080 11.6419 k = 0.2857 0.2857 0.2857 ( 6836 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0437 -24.0437 -24.0437 -24.0437 -6.6270 -6.6270 -6.2098 -6.2098 -6.1889 -6.1864 -6.1735 -6.1735 1.4633 1.4633 1.4667 1.5164 1.9564 1.9564 2.2554 2.2554 2.7703 2.7703 2.7761 2.8039 2.9490 2.9490 2.9666 2.9676 3.1425 3.1425 3.2709 3.2709 3.5230 3.5496 3.5496 3.5691 4.0726 4.0726 4.1267 4.1558 4.2539 4.2539 4.2976 4.3790 4.3790 4.4182 4.4610 4.4610 4.7244 4.7547 4.7547 4.8040 4.8506 4.8506 4.9762 4.9879 4.9879 5.0602 5.0696 5.0696 5.9359 5.9359 6.0582 6.0617 6.0617 6.0928 8.3927 8.3927 8.4042 8.4581 8.6189 8.6189 9.0893 9.0893 9.1389 9.1724 10.1332 10.1332 11.5509 11.5859 k = 0.2959 0.2959 0.2959 ( 6839 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0438 -24.0438 -24.0438 -24.0438 -6.6042 -6.6042 -6.2168 -6.2168 -6.1961 -6.1936 -6.1800 -6.1800 1.4736 1.4736 1.4789 1.5294 1.9188 1.9188 2.2578 2.2578 2.7745 2.7760 2.7760 2.8089 2.9499 2.9499 2.9669 2.9697 3.1359 3.1359 3.2567 3.2567 3.5142 3.5395 3.5395 3.5578 4.0748 4.0748 4.1291 4.1647 4.2552 4.2552 4.3090 4.3769 4.3769 4.4226 4.4589 4.4589 4.7210 4.7586 4.7586 4.8040 4.8251 4.8251 4.9831 4.9863 4.9863 5.0579 5.0579 5.0643 5.9786 5.9786 6.0648 6.0671 6.0671 6.0980 8.3977 8.3977 8.4069 8.4619 8.6567 8.6567 9.1170 9.1170 9.1660 9.1990 10.1457 10.1457 11.4876 11.5237 k = 0.3061 0.3061 0.3061 ( 6833 PWs) bands (ev): -48.4971 -48.4971 -26.1252 -26.1252 -24.0438 -24.0438 -24.0438 -24.0438 -6.5817 -6.5817 -6.2237 -6.2237 -6.2031 -6.2006 -6.1862 -6.1862 1.4817 1.4817 1.4891 1.5400 1.8816 1.8816 2.2570 2.2570 2.7743 2.7825 2.7825 2.8142 2.9526 2.9526 2.9682 2.9741 3.1299 3.1299 3.2461 3.2461 3.5053 3.5293 3.5293 3.5464 4.0773 4.0773 4.1325 4.1742 4.2568 4.2568 4.3199 4.3747 4.3747 4.4269 4.4570 4.4570 4.7174 4.7618 4.7618 4.7997 4.7997 4.8034 4.9830 4.9830 4.9884 5.0486 5.0486 5.0672 6.0206 6.0206 6.0748 6.0761 6.0761 6.1066 8.4027 8.4027 8.4097 8.4654 8.6949 8.6949 9.1434 9.1434 9.1921 9.2241 10.1579 10.1579 11.4186 11.4558 k = 0.3163 0.3163 0.3163 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0439 -24.0439 -24.0439 -24.0439 -6.5594 -6.5594 -6.2304 -6.2304 -6.2099 -6.2075 -6.1924 -6.1924 1.4878 1.4878 1.4974 1.5483 1.8452 1.8452 2.2530 2.2530 2.7759 2.7898 2.7898 2.8200 2.9567 2.9567 2.9713 2.9796 3.1242 3.1242 3.2391 3.2391 3.4963 3.5189 3.5189 3.5348 4.0801 4.0801 4.1370 4.1843 4.2587 4.2587 4.3302 4.3724 4.3724 4.4309 4.4550 4.4550 4.7137 4.7640 4.7640 4.7755 4.7755 4.8021 4.9773 4.9773 4.9917 5.0413 5.0413 5.0684 6.0605 6.0605 6.0883 6.0897 6.0897 6.1185 8.4076 8.4076 8.4126 8.4688 8.7331 8.7331 9.1682 9.1682 9.2167 9.2477 10.1702 10.1702 11.3449 11.3829 k = 0.3265 0.3265 0.3265 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0440 -24.0440 -24.0440 -24.0440 -6.5375 -6.5375 -6.2369 -6.2369 -6.2164 -6.2141 -6.1983 -6.1983 1.4918 1.4918 1.5039 1.5543 1.8099 1.8099 2.2458 2.2458 2.7793 2.7979 2.7979 2.8263 2.9621 2.9621 2.9758 2.9858 3.1189 3.1189 3.2360 3.2360 3.4873 3.5085 3.5085 3.5233 4.0831 4.0831 4.1426 4.1950 4.2609 4.2609 4.3399 4.3700 4.3700 4.4346 4.4531 4.4531 4.7100 4.7519 4.7519 4.7665 4.7665 4.8003 4.9692 4.9692 4.9931 5.0354 5.0354 5.0676 6.0927 6.0927 6.1053 6.1136 6.1136 6.1340 8.4127 8.4127 8.4157 8.4721 8.7709 8.7709 9.1910 9.1910 9.2395 9.2692 10.1830 10.1830 11.2672 11.3059 k = 0.3367 0.3367 0.3367 ( 6845 PWs) bands (ev): -48.4972 -48.4972 -26.1254 -26.1254 -24.0441 -24.0441 -24.0440 -24.0440 -6.5162 -6.5162 -6.2431 -6.2431 -6.2227 -6.2205 -6.2041 -6.2041 1.4940 1.4940 1.5087 1.5581 1.7758 1.7758 2.2357 2.2357 2.7845 2.8068 2.8068 2.8331 2.9685 2.9685 2.9815 2.9924 3.1139 3.1139 3.2366 3.2366 3.4785 3.4982 3.4982 3.5119 4.0862 4.0862 4.1493 4.2063 4.2633 4.2633 4.3491 4.3674 4.3674 4.4380 4.4512 4.4512 4.7062 4.7311 4.7311 4.7676 4.7676 4.7979 4.9590 4.9590 4.9924 5.0300 5.0300 5.0648 6.1153 6.1153 6.1259 6.1496 6.1496 6.1531 8.4180 8.4180 8.4191 8.4755 8.8082 8.8082 9.2114 9.2114 9.2601 9.2883 10.1965 10.1965 11.1869 11.2261 k = 0.3469 0.3469 0.3469 ( 6857 PWs) bands (ev): -48.4972 -48.4972 -26.1254 -26.1254 -24.0441 -24.0441 -24.0441 -24.0441 -6.4953 -6.4953 -6.2491 -6.2491 -6.2287 -6.2266 -6.2097 -6.2097 1.4946 1.4946 1.5119 1.5599 1.7431 1.7431 2.2231 2.2231 2.7915 2.8163 2.8163 2.8405 2.9758 2.9758 2.9882 2.9994 3.1090 3.1090 3.2407 3.2407 3.4697 3.4879 3.4879 3.5005 4.0895 4.0895 4.1571 4.2181 4.2660 4.2660 4.3577 4.3646 4.3646 4.4410 4.4491 4.4491 4.7025 4.7124 4.7124 4.7684 4.7684 4.7951 4.9473 4.9473 4.9896 5.0243 5.0243 5.0598 6.1378 6.1378 6.1498 6.1754 6.1879 6.1879 8.4230 8.4236 8.4236 8.4791 8.8444 8.8444 9.2291 9.2291 9.2781 9.3046 10.2109 10.2109 11.1053 11.1447 k = 0.3571 0.3571 0.3571 ( 6863 PWs) bands (ev): -48.4973 -48.4973 -26.1255 -26.1255 -24.0442 -24.0442 -24.0442 -24.0442 -6.4752 -6.4752 -6.2547 -6.2547 -6.2344 -6.2324 -6.2151 -6.2151 1.4936 1.4936 1.5139 1.5600 1.7121 1.7121 2.2083 2.2083 2.8000 2.8265 2.8265 2.8483 2.9838 2.9838 2.9954 3.0064 3.1042 3.1042 3.2479 3.2479 3.4612 3.4777 3.4777 3.4894 4.0927 4.0927 4.1659 4.2304 4.2690 4.2690 4.3616 4.3616 4.3657 4.4435 4.4470 4.4470 4.6961 4.6961 4.6988 4.7687 4.7687 4.7919 4.9344 4.9344 4.9848 5.0179 5.0179 5.0526 6.1624 6.1624 6.1768 6.2009 6.2256 6.2256 8.4275 8.4297 8.4297 8.4830 8.8793 8.8793 9.2436 9.2436 9.2929 9.3177 10.2264 10.2264 11.0238 11.0631 k = 0.3673 0.3673 0.3673 ( 6851 PWs) bands (ev): -48.4972 -48.4972 -26.1255 -26.1255 -24.0442 -24.0442 -24.0442 -24.0442 -6.4558 -6.4558 -6.2601 -6.2601 -6.2397 -6.2378 -6.2204 -6.2204 1.4913 1.4913 1.5146 1.5585 1.6829 1.6829 2.1918 2.1918 2.8098 2.8372 2.8372 2.8567 2.9922 2.9922 3.0031 3.0134 3.0995 3.0995 3.2576 3.2576 3.4529 3.4677 3.4677 3.4787 4.0960 4.0960 4.1758 4.2431 4.2724 4.2724 4.3584 4.3584 4.3732 4.4447 4.4447 4.4455 4.6825 4.6825 4.6954 4.7688 4.7688 4.7885 4.9208 4.9208 4.9783 5.0104 5.0104 5.0434 6.1893 6.1893 6.2064 6.2291 6.2621 6.2621 8.4327 8.4365 8.4365 8.4872 8.9127 8.9127 9.2545 9.2545 9.3040 9.3270 10.2431 10.2431 10.9439 10.9828 k = 0.3776 0.3776 0.3776 ( 6851 PWs) bands (ev): -48.4972 -48.4972 -26.1255 -26.1255 -24.0443 -24.0443 -24.0443 -24.0443 -6.4372 -6.4372 -6.2651 -6.2651 -6.2448 -6.2430 -6.2254 -6.2254 1.4879 1.4879 1.5144 1.5558 1.6557 1.6557 2.1743 2.1743 2.8207 2.8480 2.8480 2.8653 3.0009 3.0009 3.0109 3.0202 3.0951 3.0951 3.2693 3.2693 3.4449 3.4579 3.4579 3.4682 4.0990 4.0990 4.1865 4.2560 4.2759 4.2759 4.3550 4.3550 4.3802 4.4424 4.4424 4.4470 4.6714 4.6714 4.6922 4.7686 4.7686 4.7847 4.9067 4.9067 4.9703 5.0018 5.0018 5.0322 6.2182 6.2182 6.2381 6.2594 6.2971 6.2971 8.4386 8.4439 8.4439 8.4920 8.9443 8.9443 9.2614 9.2614 9.3110 9.3322 10.2609 10.2609 10.8669 10.9051 k = 0.3878 0.3878 0.3878 ( 6857 PWs) bands (ev): -48.4972 -48.4972 -26.1256 -26.1256 -24.0444 -24.0444 -24.0443 -24.0443 -6.4195 -6.4195 -6.2698 -6.2698 -6.2495 -6.2478 -6.2303 -6.2303 1.4836 1.4836 1.5135 1.5521 1.6305 1.6305 2.1561 2.1561 2.8324 2.8590 2.8590 2.8741 3.0097 3.0097 3.0186 3.0266 3.0910 3.0910 3.2825 3.2825 3.4374 3.4485 3.4485 3.4583 4.1016 4.1016 4.1982 4.2691 4.2796 4.2796 4.3515 4.3515 4.3865 4.4399 4.4399 4.4479 4.6629 4.6629 4.6894 4.7682 4.7682 4.7808 4.8923 4.8923 4.9610 4.9920 4.9920 5.0193 6.2483 6.2483 6.2713 6.2912 6.3305 6.3305 8.4455 8.4520 8.4520 8.4974 8.9737 8.9737 9.2640 9.2640 9.3135 9.3330 10.2797 10.2797 10.7943 10.8313 k = 0.3980 0.3980 0.3980 ( 6863 PWs) bands (ev): -48.4973 -48.4973 -26.1256 -26.1256 -24.0444 -24.0444 -24.0444 -24.0444 -6.4028 -6.4028 -6.2742 -6.2742 -6.2538 -6.2523 -6.2351 -6.2351 1.4786 1.4786 1.5120 1.5476 1.6075 1.6075 2.1378 2.1378 2.8445 2.8698 2.8698 2.8829 3.0183 3.0183 3.0259 3.0327 3.0872 3.0872 3.2965 3.2965 3.4303 3.4395 3.4395 3.4488 4.1039 4.1039 4.2106 4.2820 4.2836 4.2836 4.3481 4.3481 4.3924 4.4375 4.4375 4.4481 4.6569 4.6569 4.6872 4.7675 4.7675 4.7767 4.8781 4.8781 4.9509 4.9812 4.9812 5.0051 6.2792 6.2792 6.3055 6.3240 6.3619 6.3619 8.4534 8.4611 8.4611 8.5034 9.0008 9.0008 9.2622 9.2622 9.3112 9.3291 10.2994 10.2994 10.7272 10.7627 k = 0.4082 0.4082 0.4082 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1256 -26.1256 -24.0444 -24.0444 -24.0444 -24.0444 -6.3870 -6.3870 -6.2781 -6.2781 -6.2578 -6.2564 -6.2397 -6.2397 1.4731 1.4731 1.5103 1.5426 1.5869 1.5869 2.1199 2.1199 2.8569 2.8803 2.8803 2.8916 3.0267 3.0267 3.0329 3.0382 3.0837 3.0837 3.3109 3.3109 3.4238 3.4310 3.4310 3.4400 4.1058 4.1058 4.2237 4.2876 4.2876 4.2947 4.3449 4.3449 4.3978 4.4352 4.4352 4.4477 4.6533 4.6533 4.6857 4.7666 4.7666 4.7724 4.8643 4.8643 4.9403 4.9696 4.9696 4.9900 6.3102 6.3102 6.3398 6.3569 6.3914 6.3914 8.4623 8.4710 8.4710 8.5101 9.0253 9.0253 9.2561 9.2561 9.3041 9.3205 10.3197 10.3197 10.6667 10.7000 k = 0.4184 0.4184 0.4184 ( 6854 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0445 -24.0445 -24.0445 -24.0445 -6.3724 -6.3724 -6.2817 -6.2817 -6.2613 -6.2601 -6.2442 -6.2442 1.4672 1.4672 1.5083 1.5373 1.5686 1.5686 2.1028 2.1028 2.8692 2.8903 2.8903 2.9000 3.0346 3.0346 3.0391 3.0430 3.0807 3.0807 3.3252 3.3252 3.4179 3.4230 3.4230 3.4318 4.1072 4.1072 4.2372 4.2915 4.2915 4.3068 4.3419 4.3419 4.4026 4.4330 4.4330 4.4465 4.6518 4.6518 4.6851 4.7651 4.7651 4.7680 4.8514 4.8514 4.9295 4.9573 4.9573 4.9742 6.3403 6.3403 6.3735 6.3892 6.4186 6.4186 8.4723 8.4818 8.4818 8.5174 9.0469 9.0469 9.2460 9.2460 9.2924 9.3076 10.3401 10.3401 10.6134 10.6442 k = 0.4286 0.4286 0.4286 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0445 -24.0445 -24.0445 -24.0445 -6.3588 -6.3588 -6.2849 -6.2849 -6.2645 -6.2634 -6.2486 -6.2486 1.4613 1.4613 1.5064 1.5320 1.5527 1.5527 2.0868 2.0868 2.8811 2.8996 2.8996 2.9080 3.0417 3.0417 3.0446 3.0472 3.0783 3.0783 3.3389 3.3389 3.4126 3.4157 3.4157 3.4244 4.1081 4.1081 4.2512 4.2952 4.2952 4.3179 4.3395 4.3395 4.4069 4.4310 4.4310 4.4446 4.6522 4.6522 4.6855 4.7627 4.7627 4.7635 4.8401 4.8401 4.9190 4.9448 4.9448 4.9582 6.3689 6.3689 6.4060 6.4200 6.4436 6.4436 8.4833 8.4933 8.4933 8.5251 9.0652 9.0652 9.2327 9.2327 9.2768 9.2908 10.3604 10.3604 10.5677 10.5955 k = 0.4388 0.4388 0.4388 ( 6839 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0445 -24.0445 -24.0445 -24.0445 -6.3464 -6.3464 -6.2876 -6.2876 -6.2672 -6.2662 -6.2530 -6.2530 1.4554 1.4554 1.5047 1.5268 1.5393 1.5393 2.0723 2.0723 2.8925 2.9081 2.9081 2.9152 3.0478 3.0478 3.0492 3.0508 3.0765 3.0765 3.3515 3.3515 3.4080 3.4093 3.4093 3.4179 4.1087 4.1087 4.2652 4.2984 4.2984 4.3278 4.3377 4.3377 4.4107 4.4292 4.4292 4.4421 4.6543 4.6543 4.6871 4.7587 4.7590 4.7590 4.8310 4.8310 4.9091 4.9323 4.9323 4.9426 6.3951 6.3951 6.4362 6.4486 6.4661 6.4661 8.4951 8.5054 8.5054 8.5331 9.0797 9.0797 9.2177 9.2177 9.2584 9.2712 10.3798 10.3798 10.5298 10.5543 k = 0.4490 0.4490 0.4490 ( 6839 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0446 -24.0446 -6.3352 -6.3352 -6.2900 -6.2900 -6.2695 -6.2687 -6.2574 -6.2574 1.4498 1.4498 1.5033 1.5218 1.5283 1.5283 2.0595 2.0595 2.9029 2.9155 2.9155 2.9216 3.0528 3.0528 3.0529 3.0536 3.0754 3.0754 3.3627 3.3627 3.4038 3.4038 3.4042 3.4121 4.1088 4.1088 4.2793 4.3011 4.3011 4.3360 4.3365 4.3365 4.4139 4.4277 4.4277 4.4390 4.6579 4.6579 4.6900 4.7536 4.7536 4.7536 4.8247 4.8247 4.9001 4.9200 4.9200 4.9277 6.4183 6.4183 6.4636 6.4742 6.4859 6.4859 8.5073 8.5175 8.5175 8.5409 9.0898 9.0898 9.2029 9.2029 9.2384 9.2500 10.3978 10.3978 10.4994 10.5203 k = 0.4592 0.4592 0.4592 ( 6830 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0446 -24.0446 -6.3252 -6.3252 -6.2919 -6.2919 -6.2714 -6.2708 -6.2617 -6.2617 1.4448 1.4448 1.5024 1.5172 1.5195 1.5195 2.0487 2.0487 2.9122 2.9219 2.9219 2.9270 3.0557 3.0559 3.0563 3.0563 3.0753 3.0753 3.3720 3.3720 3.3994 3.3994 3.4011 3.4073 4.1088 4.1088 4.2930 4.3031 4.3031 4.3361 4.3361 4.3420 4.4167 4.4265 4.4265 4.4356 4.6627 4.6627 4.6942 4.7464 4.7464 4.7481 4.8214 4.8214 4.8926 4.9086 4.9086 4.9142 6.4378 6.4378 6.4874 6.4961 6.5028 6.5028 8.5197 8.5292 8.5292 8.5479 9.0945 9.0945 9.1907 9.1907 9.2187 9.2288 10.4138 10.4138 10.4761 10.4933 k = 0.4694 0.4694 0.4694 ( 6830 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3165 -6.3165 -6.2933 -6.2933 -6.2729 -6.2724 -6.2660 -6.2660 1.4406 1.4406 1.5020 1.5128 1.5128 1.5131 2.0402 2.0402 2.9200 2.9269 2.9269 2.9310 3.0576 3.0577 3.0583 3.0583 3.0759 3.0759 3.3788 3.3788 3.3966 3.3966 3.3988 3.4034 4.1086 4.1086 4.3044 4.3044 4.3061 4.3362 4.3362 4.3454 4.4189 4.4256 4.4256 4.4322 4.6683 4.6683 4.6996 4.7381 4.7381 4.7421 4.8205 4.8205 4.8867 4.8984 4.8984 4.9025 6.4533 6.4533 6.5070 6.5136 6.5166 6.5166 8.5314 8.5397 8.5397 8.5536 9.0938 9.0938 9.1827 9.1827 9.2011 9.2093 10.4271 10.4271 10.4594 10.4730 k = 0.4796 0.4796 0.4796 ( 6830 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3095 -6.3095 -6.2941 -6.2941 -6.2739 -6.2736 -6.2700 -6.2700 1.4374 1.4374 1.5022 1.5082 1.5082 1.5096 2.0339 2.0339 2.9264 2.9306 2.9306 2.9336 3.0587 3.0590 3.0593 3.0593 3.0769 3.0769 3.3825 3.3825 3.3959 3.3959 3.3974 3.4004 4.1084 4.1084 4.3051 4.3051 4.3181 4.3365 4.3365 4.3457 4.4209 4.4249 4.4249 4.4290 4.6742 4.6742 4.7060 4.7299 4.7299 4.7354 4.8211 4.8211 4.8829 4.8901 4.8901 4.8931 6.4645 6.4645 6.5217 6.5261 6.5267 6.5267 8.5418 8.5482 8.5482 8.5572 9.0897 9.0897 9.1790 9.1790 9.1874 9.1933 10.4369 10.4369 10.4487 10.4589 k = 0.4898 0.4898 0.4898 ( 6830 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3048 -6.3048 -6.2943 -6.2943 -6.2745 -6.2743 -6.2733 -6.2733 1.4355 1.4355 1.5030 1.5054 1.5054 1.5067 2.0302 2.0302 2.9309 2.9329 2.9329 2.9345 3.0595 3.0596 3.0597 3.0597 3.0777 3.0777 3.3836 3.3836 3.3966 3.3966 3.3968 3.3983 4.1082 4.1082 4.3055 4.3055 4.3286 4.3369 4.3369 4.3429 4.4226 4.4245 4.4245 4.4265 4.6792 4.6792 4.7132 4.7234 4.7234 4.7282 4.8222 4.8222 4.8814 4.8845 4.8845 4.8864 6.4712 6.4712 6.5311 6.5330 6.5330 6.5334 8.5501 8.5537 8.5537 8.5580 9.0855 9.0855 9.1777 9.1777 9.1792 9.1823 10.4427 10.4427 10.4437 10.4493 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3031 -6.3031 -6.2943 -6.2943 -6.2746 -6.2746 -6.2746 -6.2746 1.4348 1.4348 1.5045 1.5045 1.5045 1.5045 2.0289 2.0289 2.9336 2.9336 2.9336 2.9336 3.0597 3.0597 3.0597 3.0597 3.0779 3.0779 3.3837 3.3837 3.3970 3.3970 3.3970 3.3970 4.1081 4.1081 4.3055 4.3055 4.3370 4.3370 4.3370 4.3370 4.4243 4.4243 4.4243 4.4243 4.6813 4.6813 4.7206 4.7206 4.7206 4.7206 4.8226 4.8226 4.8825 4.8825 4.8825 4.8825 6.4734 6.4734 6.5351 6.5351 6.5351 6.5351 8.5556 8.5556 8.5556 8.5556 9.0838 9.0838 9.1774 9.1774 9.1774 9.1774 10.4439 10.4439 10.4439 10.4439 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3031 -6.3031 -6.2943 -6.2943 -6.2746 -6.2746 -6.2746 -6.2746 1.4348 1.4348 1.5045 1.5045 1.5045 1.5045 2.0289 2.0289 2.9336 2.9336 2.9336 2.9336 3.0597 3.0597 3.0597 3.0597 3.0779 3.0779 3.3837 3.3837 3.3970 3.3970 3.3970 3.3970 4.1081 4.1081 4.3055 4.3055 4.3370 4.3370 4.3370 4.3370 4.4243 4.4243 4.4243 4.4243 4.6813 4.6813 4.7206 4.7206 4.7206 4.7206 4.8226 4.8226 4.8825 4.8825 4.8825 4.8825 6.4734 6.4734 6.5351 6.5351 6.5351 6.5351 8.5556 8.5556 8.5556 8.5556 9.0838 9.0838 9.1774 9.1774 9.1774 9.1774 10.4439 10.4439 10.4439 10.4439 k = 0.4875 0.5000 0.4875 ( 6828 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3048 -6.3047 -6.2945 -6.2942 -6.2745 -6.2744 -6.2733 -6.2731 1.4355 1.4355 1.5031 1.5049 1.5058 1.5067 2.0302 2.0302 2.9310 2.9324 2.9333 2.9345 3.0592 3.0594 3.0599 3.0600 3.0776 3.0777 3.3836 3.3837 3.3965 3.3968 3.3968 3.3982 4.1082 4.1082 4.3055 4.3055 4.3289 4.3349 4.3386 4.3428 4.4226 4.4240 4.4250 4.4264 4.6791 4.6793 4.7136 4.7213 4.7251 4.7281 4.8222 4.8222 4.8814 4.8839 4.8849 4.8866 6.4712 6.4712 6.5311 6.5328 6.5329 6.5338 8.5498 8.5531 8.5544 8.5581 9.0855 9.0856 9.1775 9.1782 9.1791 9.1821 10.4423 10.4435 10.4440 10.4483 k = 0.4750 0.5000 0.4750 ( 6824 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3097 -6.3090 -6.2949 -6.2937 -6.2742 -6.2738 -6.2701 -6.2695 1.4374 1.4375 1.5025 1.5070 1.5089 1.5097 2.0339 2.0340 2.9265 2.9297 2.9315 2.9335 3.0575 3.0582 3.0600 3.0605 3.0766 3.0773 3.3822 3.3832 3.3956 3.3960 3.3973 3.4003 4.1084 4.1084 4.3051 4.3051 4.3187 4.3326 4.3394 4.3461 4.4209 4.4241 4.4256 4.4291 4.6736 4.6743 4.7074 4.7258 4.7333 4.7354 4.8211 4.8213 4.8825 4.8892 4.8901 4.8943 6.4644 6.4645 6.5213 6.5249 6.5267 6.5286 8.5395 8.5482 8.5487 8.5589 9.0895 9.0905 9.1790 9.1794 9.1869 9.1928 10.4381 10.4412 10.4467 10.4532 k = 0.4625 0.5000 0.4625 ( 6824 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0446 -24.0446 -6.3165 -6.3154 -6.2951 -6.2925 -6.2736 -6.2728 -6.2660 -6.2649 1.4406 1.4407 1.5027 1.5108 1.5130 1.5142 2.0401 2.0403 2.9204 2.9256 2.9282 2.9310 3.0542 3.0560 3.0598 3.0611 3.0751 3.0775 3.3782 3.3813 3.3944 3.3966 3.3989 3.4034 4.1086 4.1087 4.3037 4.3043 4.3079 4.3302 4.3387 4.3479 4.4189 4.4245 4.4262 4.4324 4.6668 4.6680 4.7023 4.7322 4.7417 4.7438 4.8203 4.8208 4.8856 4.8974 4.8977 4.9049 6.4528 6.4531 6.5060 6.5115 6.5171 6.5198 8.5253 8.5378 8.5430 8.5582 9.0937 9.0972 9.1810 9.1826 9.2004 9.2090 10.4314 10.4359 10.4527 10.4605 k = 0.4500 0.5000 0.4500 ( 6824 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0446 -24.0446 -6.3247 -6.3232 -6.2952 -6.2911 -6.2727 -6.2712 -6.2617 -6.2599 1.4447 1.4451 1.5038 1.5162 1.5176 1.5208 2.0487 2.0490 2.9127 2.9202 2.9234 2.9270 3.0492 3.0526 3.0590 3.0612 3.0739 3.0786 3.3713 3.3766 3.3946 3.3982 3.4023 3.4077 4.1087 4.1090 4.2935 4.3031 4.3046 4.3279 4.3355 4.3494 4.4167 4.4250 4.4268 4.4361 4.6598 4.6615 4.6985 4.7394 4.7474 4.7551 4.8205 4.8217 4.8907 4.9073 4.9077 4.9176 6.4363 6.4369 6.4858 6.4932 6.5044 6.5080 8.5085 8.5244 8.5363 8.5561 9.0956 9.1039 9.1828 9.1887 9.2184 9.2293 10.4234 10.4290 10.4617 10.4710 k = 0.4375 0.5000 0.4375 ( 6832 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3338 -6.3320 -6.2954 -6.2897 -6.2715 -6.2691 -6.2572 -6.2547 1.4498 1.4502 1.5060 1.5229 1.5233 1.5292 2.0594 2.0600 2.9037 2.9137 2.9174 2.9218 3.0425 3.0478 3.0574 3.0602 3.0738 3.0809 3.3619 3.3692 3.3961 3.4002 3.4073 3.4132 4.1087 4.1091 4.2802 4.3012 4.3032 4.3259 4.3300 4.3512 4.4143 4.4257 4.4274 4.4397 4.6533 4.6551 4.6961 4.7466 4.7519 4.7672 4.8219 4.8243 4.8977 4.9182 4.9202 4.9313 6.4150 6.4159 6.4616 6.4707 6.4891 6.4933 8.4906 8.5094 8.5285 8.5527 9.0938 9.1090 9.1853 9.1973 9.2390 9.2519 10.4151 10.4216 10.4740 10.4847 k = 0.4250 0.5000 0.4250 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3438 -6.3418 -6.2959 -6.2885 -6.2697 -6.2663 -6.2524 -6.2494 1.4554 1.4558 1.5095 1.5292 1.5320 1.5394 2.0721 2.0733 2.8935 2.9061 2.9103 2.9156 3.0342 3.0415 3.0550 3.0576 3.0752 3.0840 3.3505 3.3594 3.3987 3.4029 3.4136 3.4197 4.1084 4.1090 4.2667 4.2987 4.3015 4.3228 4.3244 4.3534 4.4118 4.4264 4.4280 4.4430 4.6477 4.6492 4.6950 4.7537 4.7556 4.7795 4.8245 4.8287 4.9065 4.9293 4.9350 4.9453 6.3892 6.3903 6.4343 6.4448 6.4712 6.4761 8.4725 8.4939 8.5200 8.5481 9.0876 9.1106 9.1887 9.2077 9.2603 9.2747 10.4075 10.4149 10.4902 10.5020 k = 0.4125 0.5000 0.4125 ( 6846 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3544 -6.3523 -6.2968 -6.2880 -6.2671 -6.2627 -6.2475 -6.2438 1.4613 1.4614 1.5147 1.5363 1.5422 1.5513 2.0867 2.0885 2.8825 2.8977 2.9022 2.9086 3.0249 3.0338 3.0520 3.0542 3.0777 3.0879 3.3371 3.3478 3.4022 3.4062 3.4211 3.4271 4.1077 4.1084 4.2534 4.2953 4.2992 4.3148 4.3236 4.3560 4.4093 4.4271 4.4286 4.4458 4.6433 4.6440 4.6951 4.7588 4.7604 4.7917 4.8281 4.8348 4.9172 4.9402 4.9518 4.9593 6.3596 6.3605 6.4047 6.4162 6.4510 6.4564 8.4552 8.4788 8.5107 8.5424 9.0770 9.1075 9.1931 9.2187 9.2801 9.2962 10.4017 10.4098 10.5106 10.5235 k = 0.4000 0.5000 0.4000 ( 6866 PWs) bands (ev): -48.4973 -48.4973 -26.1257 -26.1257 -24.0446 -24.0446 -24.0444 -24.0444 -6.3658 -6.3636 -6.2982 -6.2884 -6.2635 -6.2585 -6.2422 -6.2380 1.4663 1.4675 1.5217 1.5445 1.5539 1.5648 2.1028 2.1054 2.8707 2.8886 2.8934 2.9009 3.0145 3.0248 3.0483 3.0501 3.0807 3.0923 3.3220 3.3344 3.4065 3.4103 3.4294 3.4353 4.1063 4.1070 4.2407 4.2907 4.2963 4.3069 4.3233 4.3588 4.4070 4.4278 4.4291 4.4480 4.6395 4.6402 4.6963 4.7618 4.7667 4.8034 4.8326 4.8423 4.9296 4.9505 4.9694 4.9736 6.3269 6.3275 6.3734 6.3854 6.4286 6.4344 8.4391 8.4647 8.5009 8.5358 9.0622 9.0988 9.1978 9.2291 9.2970 9.3149 10.3985 10.4075 10.5358 10.5493 k = 0.3875 0.5000 0.3875 ( 6866 PWs) bands (ev): -48.4973 -48.4973 -26.1257 -26.1257 -24.0445 -24.0445 -24.0444 -24.0444 -6.3777 -6.3755 -6.3002 -6.2896 -6.2590 -6.2535 -6.2366 -6.2320 1.4704 1.4734 1.5307 1.5537 1.5671 1.5797 2.1203 2.1239 2.8584 2.8789 2.8839 2.8928 3.0036 3.0149 3.0443 3.0458 3.0843 3.0972 3.3054 3.3195 3.4118 3.4153 3.4386 3.4443 4.1040 4.1045 4.2291 4.2846 4.2932 4.3002 4.3235 4.3620 4.4049 4.4284 4.4296 4.4496 4.6360 4.6387 4.6986 4.7650 4.7724 4.8139 4.8385 4.8509 4.9435 4.9596 4.9828 4.9924 6.2921 6.2922 6.3411 6.3532 6.4040 6.4100 8.4246 8.4520 8.4907 8.5285 9.0433 9.0849 9.2018 9.2378 9.3100 9.3299 10.3987 10.4085 10.5661 10.5801 k = 0.3750 0.5000 0.3750 ( 6870 PWs) bands (ev): -48.4973 -48.4973 -26.1256 -26.1256 -24.0445 -24.0445 -24.0443 -24.0443 -6.3901 -6.3879 -6.3028 -6.2917 -6.2537 -6.2479 -6.2306 -6.2257 1.4735 1.4790 1.5414 1.5640 1.5817 1.5961 2.1387 2.1436 2.8457 2.8687 2.8741 2.8844 2.9923 3.0041 3.0401 3.0414 3.0882 3.1023 3.2874 3.3033 3.4179 3.4211 3.4484 3.4539 4.1005 4.1007 4.2190 4.2771 4.2899 4.2951 4.3238 4.3653 4.4032 4.4290 4.4299 4.4506 4.6336 4.6388 4.7019 4.7684 4.7775 4.8224 4.8459 4.8602 4.9587 4.9676 4.9931 5.0139 6.2556 6.2565 6.3080 6.3198 6.3773 6.3834 8.4119 8.4409 8.4802 8.5205 9.0204 9.0658 9.2039 9.2439 9.3186 9.3407 10.4028 10.4136 10.6019 10.6161 k = 0.3625 0.5000 0.3625 ( 6860 PWs) bands (ev): -48.4972 -48.4972 -26.1256 -26.1256 -24.0445 -24.0445 -24.0442 -24.0442 -6.4031 -6.4009 -6.3059 -6.2946 -6.2477 -6.2416 -6.2243 -6.2191 1.4756 1.4839 1.5537 1.5752 1.5976 1.6136 2.1578 2.1641 2.8329 2.8583 2.8639 2.8758 2.9808 2.9927 3.0359 3.0372 3.0924 3.1078 3.2682 3.2859 3.4250 3.4279 3.4590 3.4640 4.0951 4.0961 4.2105 4.2692 4.2866 4.2913 4.3242 4.3687 4.4021 4.4294 4.4301 4.4511 4.6324 4.6406 4.7061 4.7723 4.7821 4.8288 4.8550 4.8698 4.9715 4.9774 5.0012 5.0367 6.2188 6.2208 6.2745 6.2859 6.3485 6.3547 8.4011 8.4315 8.4696 8.5119 8.9939 9.0422 9.2032 9.2465 9.3226 9.3472 10.4110 10.4229 10.6434 10.6575 k = 0.3500 0.5000 0.3500 ( 6856 PWs) bands (ev): -48.4972 -48.4972 -26.1255 -26.1255 -24.0445 -24.0445 -24.0441 -24.0441 -6.4164 -6.4143 -6.3096 -6.2981 -6.2411 -6.2348 -6.2175 -6.2121 1.4767 1.4881 1.5671 1.5873 1.6147 1.6321 2.1772 2.1852 2.8200 2.8476 2.8535 2.8672 2.9693 2.9808 3.0320 3.0333 3.0968 3.1134 3.2480 3.2678 3.4329 3.4356 3.4700 3.4746 4.0880 4.0903 4.2039 4.2614 4.2833 4.2884 4.3243 4.3721 4.4016 4.4298 4.4302 4.4511 4.6325 4.6442 4.7113 4.7767 4.7859 4.8334 4.8652 4.8794 4.9760 4.9946 5.0068 5.0604 6.1826 6.1857 6.2411 6.2518 6.3179 6.3239 8.3922 8.4238 8.4589 8.5030 8.9642 9.0145 9.1989 9.2450 9.3222 9.3493 10.4233 10.4364 10.6906 10.7045 k = 0.3375 0.5000 0.3375 ( 6852 PWs) bands (ev): -48.4972 -48.4972 -26.1255 -26.1255 -24.0444 -24.0444 -24.0441 -24.0441 -6.4301 -6.4281 -6.3138 -6.3023 -6.2340 -6.2275 -6.2104 -6.2049 1.4770 1.4915 1.5813 1.6001 1.6328 1.6515 2.1967 2.2064 2.8073 2.8371 2.8432 2.8586 2.9581 2.9686 3.0285 3.0300 3.1015 3.1192 3.2271 3.2490 3.4418 3.4443 3.4816 3.4856 4.0795 4.0832 4.1988 4.2542 4.2801 4.2864 4.3240 4.3755 4.4019 4.4301 4.4302 4.4506 4.6339 4.6493 4.7174 4.7814 4.7892 4.8368 4.8756 4.8886 4.9776 5.0099 5.0135 5.0847 6.1475 6.1520 6.2081 6.2179 6.2858 6.2915 8.3853 8.4179 8.4482 8.4935 8.9318 8.9833 9.1907 9.2393 9.3177 9.3473 10.4396 10.4540 10.7432 10.7569 k = 0.3250 0.5000 0.3250 ( 6852 PWs) bands (ev): -48.4972 -48.4972 -26.1255 -26.1255 -24.0444 -24.0444 -24.0440 -24.0440 -6.4441 -6.4421 -6.3185 -6.3070 -6.2264 -6.2198 -6.2029 -6.1974 1.4765 1.4938 1.5960 1.6135 1.6518 1.6716 2.2158 2.2274 2.7948 2.8266 2.8329 2.8501 2.9472 2.9562 3.0256 3.0273 3.1064 3.1252 3.2057 3.2301 3.4514 3.4540 3.4936 3.4970 4.0699 4.0750 4.1950 4.2475 4.2770 4.2854 4.3231 4.3787 4.4030 4.4300 4.4303 4.4497 4.6366 4.6560 4.7245 4.7866 4.7917 4.8391 4.8860 4.8970 4.9768 5.0101 5.0335 5.1093 6.1138 6.1198 6.1760 6.1846 6.2525 6.2578 8.3802 8.4136 8.4374 8.4836 8.8976 8.9492 9.1786 9.2291 9.3095 9.3417 10.4595 10.4753 10.8011 10.8146 k = 0.3125 0.5000 0.3125 ( 6834 PWs) bands (ev): -48.4971 -48.4971 -26.1254 -26.1254 -24.0444 -24.0444 -24.0439 -24.0439 -6.4583 -6.4565 -6.3236 -6.3121 -6.2184 -6.2116 -6.1951 -6.1896 1.4750 1.4950 1.6110 1.6273 1.6715 1.6920 2.2342 2.2479 2.7826 2.8166 2.8228 2.8419 2.9369 2.9438 3.0235 3.0253 3.1115 3.1313 3.1843 3.2114 3.4620 3.4648 3.5061 3.5088 4.0597 4.0658 4.1921 4.2414 4.2739 4.2853 4.3217 4.3818 4.4051 4.4298 4.4304 4.4485 4.6408 4.6639 4.7327 4.7921 4.7936 4.8405 4.8963 4.9044 4.9739 5.0075 5.0542 5.1342 6.0814 6.0892 6.1450 6.1522 6.2188 6.2235 8.3771 8.4107 8.4264 8.4731 8.8622 8.9133 9.1624 9.2146 9.2982 9.3327 10.4825 10.4998 10.8638 10.8771 k = 0.3000 0.5000 0.3000 ( 6820 PWs) bands (ev): -48.4971 -48.4971 -26.1254 -26.1254 -24.0444 -24.0443 -24.0438 -24.0438 -6.4727 -6.4709 -6.3290 -6.3177 -6.2101 -6.2032 -6.1871 -6.1816 1.4726 1.4950 1.6261 1.6413 1.6916 1.7126 2.2518 2.2675 2.7709 2.8070 2.8131 2.8339 2.9271 2.9317 3.0219 3.0236 3.1169 3.1372 3.1637 3.1936 3.4735 3.4766 3.5189 3.5209 4.0491 4.0559 4.1900 4.2358 4.2709 4.2860 4.3195 4.3845 4.4079 4.4295 4.4306 4.4470 4.6462 4.6729 4.7419 4.7946 4.7981 4.8411 4.9064 4.9103 4.9696 5.0023 5.0755 5.1592 6.0500 6.0598 6.1154 6.1208 6.1854 6.1896 8.3757 8.4088 8.4150 8.4621 8.8268 8.8762 9.1425 9.1959 9.2842 9.3208 10.5082 10.5269 10.9305 10.9438 k = 0.2875 0.5000 0.2875 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0443 -24.0443 -24.0437 -24.0437 -6.4872 -6.4855 -6.3347 -6.3236 -6.2015 -6.1944 -6.1788 -6.1734 1.4692 1.4938 1.6410 1.6552 1.7120 1.7332 2.2684 2.2860 2.7598 2.7981 2.8038 2.8262 2.9179 2.9198 3.0205 3.0217 3.1223 3.1387 3.1489 3.1775 3.4858 3.4895 3.5322 3.5333 4.0384 4.0454 4.1881 4.2305 4.2679 4.2874 4.3165 4.3867 4.4115 4.4292 4.4307 4.4455 4.6527 4.6825 4.7520 4.7948 4.8043 4.8406 4.9135 4.9163 4.9649 4.9944 5.0971 5.1841 6.0185 6.0304 6.0873 6.0906 6.1536 6.1575 8.3760 8.4029 8.4068 8.4510 8.7925 8.8391 9.1190 9.1734 9.2680 9.3064 10.5359 10.5560 11.0007 11.0143 k = 0.2750 0.5000 0.2750 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0443 -24.0443 -24.0436 -24.0436 -6.5016 -6.5001 -6.3407 -6.3298 -6.1926 -6.1854 -6.1702 -6.1650 1.4649 1.4913 1.6555 1.6689 1.7323 1.7535 2.2837 2.3032 2.7494 2.7901 2.7951 2.8189 2.9085 2.9093 3.0183 3.0188 3.1247 3.1280 3.1522 3.1641 3.4991 3.5035 3.5458 3.5461 4.0279 4.0347 4.1865 4.2256 4.2649 4.2895 4.3130 4.3883 4.4155 4.4289 4.4310 4.4442 4.6602 4.6925 4.7632 4.7940 4.8108 4.8391 4.9127 4.9261 4.9621 4.9844 5.1190 5.2088 5.9858 5.9993 6.0610 6.0622 6.1249 6.1289 8.3779 8.3897 8.4022 8.4417 8.7605 8.8030 9.0925 9.1476 9.2500 9.2900 10.5650 10.5866 11.0736 11.0877 k = 0.2625 0.5000 0.2625 ( 6858 PWs) bands (ev): -48.4973 -48.4973 -26.1253 -26.1253 -24.0443 -24.0443 -24.0435 -24.0435 -6.5160 -6.5146 -6.3468 -6.3362 -6.1836 -6.1763 -6.1616 -6.1566 1.4595 1.4874 1.6696 1.6821 1.7524 1.7734 2.2977 2.3191 2.7398 2.7829 2.7871 2.8119 2.8978 2.9013 3.0137 3.0139 3.1122 3.1336 3.1547 3.1584 3.5133 3.5187 3.5592 3.5599 4.0178 4.0239 4.1850 4.2211 4.2619 4.2920 4.3088 4.3889 4.4194 4.4288 4.4321 4.4434 4.6684 4.7026 4.7750 4.7921 4.8175 4.8368 4.9065 4.9354 4.9630 4.9730 5.1411 5.2331 5.9506 5.9645 6.0365 6.0366 6.1006 6.1051 8.3742 8.3821 8.3909 8.4376 8.7319 8.7692 9.0632 9.1189 9.2305 9.2718 10.5948 10.6179 11.1484 11.1632 k = 0.2500 0.5000 0.2500 ( 6834 PWs) bands (ev): -48.4972 -48.4972 -26.1252 -26.1252 -24.0442 -24.0442 -24.0434 -24.0434 -6.5303 -6.5290 -6.3531 -6.3428 -6.1745 -6.1671 -6.1528 -6.1481 1.4532 1.4821 1.6830 1.6948 1.7720 1.7926 2.3105 2.3336 2.7311 2.7767 2.7799 2.8053 2.8878 2.8939 3.0050 3.0063 3.1055 3.1389 3.1505 3.1651 3.5285 3.5350 3.5727 3.5743 4.0082 4.0133 4.1835 4.2169 4.2589 4.2947 4.3043 4.3884 4.4223 4.4288 4.4346 4.4437 4.6770 4.7127 4.7870 4.7890 4.8241 4.8339 4.8959 4.9422 4.9631 4.9678 5.1632 5.2570 5.9122 5.9252 6.0140 6.0143 6.0814 6.0865 8.3571 8.3718 8.3871 8.4392 8.7077 8.7386 9.0318 9.0880 9.2099 9.2524 10.6249 10.6494 11.2242 11.2401 k = 0.2375 0.5000 0.2375 ( 6862 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0442 -24.0442 -24.0433 -24.0433 -6.5444 -6.5432 -6.3595 -6.3495 -6.1653 -6.1578 -6.1440 -6.1395 1.4458 1.4755 1.6955 1.7067 1.7910 1.8109 2.3221 2.3467 2.7232 2.7717 2.7735 2.7991 2.8786 2.8871 2.9920 2.9957 3.1051 3.1433 3.1518 3.1717 3.5444 3.5525 3.5866 3.5892 3.9992 4.0029 4.1819 4.2129 4.2558 4.2975 4.2994 4.3864 4.4235 4.4289 4.4389 4.4449 4.6855 4.7223 4.7845 4.7987 4.8269 4.8340 4.8824 4.9369 4.9646 4.9756 5.1853 5.2802 5.8707 5.8819 5.9943 5.9947 6.0670 6.0727 8.3369 8.3468 8.3937 8.4445 8.6886 8.7125 8.9985 9.0553 9.1884 9.2318 10.6546 10.6805 11.3002 11.3175 k = 0.2250 0.5000 0.2250 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1251 -26.1251 -24.0442 -24.0442 -24.0432 -24.0432 -6.5582 -6.5571 -6.3659 -6.3562 -6.1562 -6.1485 -6.1352 -6.1310 1.4375 1.4676 1.7072 1.7176 1.8091 1.8281 2.3327 2.3587 2.7164 2.7677 2.7680 2.7935 2.8702 2.8808 2.9760 2.9827 3.1096 3.1482 3.1569 3.1784 3.5613 3.5710 3.6010 3.6046 3.9908 3.9930 4.1801 4.2094 4.2528 4.2944 4.3002 4.3832 4.4237 4.4292 4.4444 4.4474 4.6935 4.7312 4.7791 4.8089 4.8230 4.8404 4.8685 4.9235 4.9745 4.9858 5.2072 5.3026 5.8266 5.8355 5.9769 5.9784 6.0569 6.0631 8.3134 8.3174 8.4018 8.4522 8.6744 8.6915 8.9640 9.0214 9.1662 9.2103 10.6833 10.7106 11.3753 11.3944 k = 0.2125 0.5000 0.2125 ( 6850 PWs) bands (ev): -48.4972 -48.4972 -26.1251 -26.1251 -24.0441 -24.0441 -24.0431 -24.0431 -6.5717 -6.5707 -6.3722 -6.3630 -6.1470 -6.1394 -6.1264 -6.1226 1.4284 1.4584 1.7178 1.7276 1.8261 1.8442 2.3423 2.3696 2.7107 2.7632 2.7648 2.7884 2.8628 2.8751 2.9585 2.9684 3.1174 3.1546 3.1635 3.1850 3.5790 3.5905 3.6158 3.6205 3.9832 3.9834 4.1781 4.2061 4.2500 4.2895 4.3027 4.3789 4.4232 4.4297 4.4503 4.4509 4.7003 4.7381 4.7737 4.8149 4.8177 4.8476 4.8575 4.9090 4.9866 4.9981 5.2288 5.3239 5.7805 5.7870 5.9620 5.9649 6.0501 6.0568 8.2848 8.2868 8.4112 8.4616 8.6650 8.6761 8.9286 8.9869 9.1434 9.1883 10.7105 10.7391 11.4486 11.4698 k = 0.2000 0.5000 0.2000 ( 6858 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0441 -24.0441 -24.0430 -24.0430 -6.5848 -6.5838 -6.3785 -6.3696 -6.1380 -6.1303 -6.1177 -6.1142 1.4185 1.4482 1.7272 1.7364 1.8420 1.8591 2.3509 2.3794 2.7059 2.7592 2.7629 2.7840 2.8563 2.8699 2.9408 2.9535 3.1272 3.1621 3.1708 3.1916 3.5974 3.6108 3.6311 3.6369 3.9744 3.9761 4.1759 4.2031 4.2475 4.2847 4.3048 4.3737 4.4223 4.4304 4.4551 4.4563 4.7054 4.7399 4.7710 4.8118 4.8119 4.8541 4.8549 4.8960 4.9999 5.0120 5.2498 5.3438 5.7333 5.7370 5.9498 5.9543 6.0461 6.0531 8.2501 8.2573 8.4219 8.4724 8.6596 8.6661 8.8928 8.9522 9.1203 9.1657 10.7357 10.7656 11.5190 11.5427 k = 0.1875 0.5000 0.1875 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0441 -24.0441 -24.0429 -24.0429 -6.5974 -6.5966 -6.3846 -6.3762 -6.1292 -6.1215 -6.1092 -6.1061 1.4080 1.4371 1.7356 1.7440 1.8567 1.8726 2.3588 2.3883 2.7022 2.7558 2.7620 2.7803 2.8507 2.8653 2.9236 2.9387 3.1379 3.1700 3.1789 3.1980 3.6164 3.6315 3.6470 3.6539 3.9659 3.9698 4.1734 4.2005 4.2455 4.2802 4.3066 4.3680 4.4210 4.4314 4.4598 4.4621 4.7080 4.7341 4.7721 4.8020 4.8056 4.8578 4.8605 4.8879 5.0140 5.0273 5.2701 5.3620 5.6853 5.6862 5.9405 5.9469 6.0442 6.0516 8.2142 8.2256 8.4337 8.4844 8.6573 8.6611 8.8571 8.9181 9.0969 9.1427 10.7584 10.7896 11.5854 11.6119 k = 0.1750 0.5000 0.1750 ( 6852 PWs) bands (ev): -48.4973 -48.4973 -26.1250 -26.1250 -24.0440 -24.0440 -24.0429 -24.0429 -6.6095 -6.6087 -6.3906 -6.3826 -6.1206 -6.1130 -6.1009 -6.0982 1.3970 1.4252 1.7427 1.7505 1.8701 1.8847 2.3659 2.3962 2.6994 2.7527 2.7621 2.7775 2.8460 2.8612 2.9076 2.9247 3.1491 3.1778 3.1875 3.2043 3.6356 3.6524 3.6634 3.6718 3.9579 3.9641 4.1706 4.1982 4.2440 4.2762 4.3079 4.3621 4.4192 4.4326 4.4646 4.4675 4.7078 4.7229 4.7683 4.7974 4.7980 4.8567 4.8694 4.8883 5.0289 5.0434 5.2895 5.3782 5.6351 5.6372 5.9342 5.9426 6.0440 6.0516 8.1782 8.1926 8.4467 8.4974 8.6573 8.6604 8.8219 8.8852 9.0734 9.1196 10.7782 10.8106 11.6466 11.6762 k = 0.1625 0.5000 0.1625 ( 6852 PWs) bands (ev): -48.4973 -48.4973 -26.1249 -26.1249 -24.0440 -24.0440 -24.0428 -24.0428 -6.6210 -6.6203 -6.3963 -6.3888 -6.1123 -6.1048 -6.0929 -6.0905 1.3858 1.4127 1.7487 1.7559 1.8822 1.8955 2.3723 2.4031 2.6975 2.7498 2.7629 2.7757 2.8422 2.8576 2.8931 2.9117 3.1603 3.1853 3.1963 3.2103 3.6550 3.6729 3.6806 3.6906 3.9505 3.9588 4.1678 4.1962 4.2433 4.2727 4.3087 4.3562 4.4170 4.4342 4.4693 4.4724 4.7047 4.7090 4.7544 4.7878 4.8034 4.8550 4.8794 4.8947 5.0441 5.0596 5.3074 5.3921 5.5840 5.5895 5.9311 5.9417 6.0450 6.0528 8.1425 8.1590 8.4607 8.5112 8.6586 8.6630 8.7879 8.8544 9.0499 9.0962 10.7948 10.8283 11.7013 11.7343 k = 0.1500 0.5000 0.1500 ( 6864 PWs) bands (ev): -48.4973 -48.4973 -26.1249 -26.1249 -24.0440 -24.0440 -24.0427 -24.0427 -6.6319 -6.6313 -6.4017 -6.3947 -6.1043 -6.0970 -6.0852 -6.0832 1.3744 1.3999 1.7537 1.7601 1.8929 1.9049 2.3780 2.4089 2.6964 2.7470 2.7643 2.7748 2.8393 2.8545 2.8804 2.9000 3.1711 3.1924 3.2049 3.2160 3.6742 3.6926 3.6984 3.7105 3.9435 3.9539 4.1652 4.1945 4.2435 4.2697 4.3090 4.3506 4.4142 4.4361 4.4736 4.4765 4.6936 4.6989 4.7366 4.7748 4.8135 4.8565 4.8900 4.9035 5.0595 5.0754 5.3234 5.4031 5.5335 5.5425 5.9313 5.9441 6.0470 6.0548 8.1080 8.1255 8.4755 8.5254 8.6600 8.6674 8.7563 8.8267 9.0264 9.0728 10.8079 10.8423 11.7480 11.7850 k = 0.1375 0.5000 0.1375 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1248 -26.1248 -24.0440 -24.0440 -24.0426 -24.0426 -6.6421 -6.6416 -6.4069 -6.4004 -6.0967 -6.0897 -6.0779 -6.0762 1.3631 1.3870 1.7576 1.7634 1.9023 1.9130 2.3830 2.4136 2.6960 2.7442 2.7663 2.7747 2.8372 2.8519 2.8697 2.8899 3.1814 3.1992 3.2130 3.2214 3.6931 3.7114 3.7168 3.7311 3.9371 3.9493 4.1630 4.1932 4.2445 4.2673 4.3087 4.3455 4.4109 4.4384 4.4773 4.4800 4.6774 4.6911 4.7174 4.7595 4.8252 4.8618 4.9012 4.9135 5.0747 5.0905 5.3372 5.4112 5.4841 5.4969 5.9350 5.9498 6.0497 6.0575 8.0749 8.0929 8.4912 8.5397 8.6602 8.6705 8.7300 8.8038 9.0032 9.0494 10.8174 10.8524 11.7842 11.8272 k = 0.1250 0.5000 0.1250 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1248 -26.1248 -24.0439 -24.0439 -24.0426 -24.0425 -6.6516 -6.6511 -6.4117 -6.4057 -6.0896 -6.0829 -6.0710 -6.0696 1.3521 1.3742 1.7607 1.7659 1.9106 1.9200 2.3872 2.4171 2.6962 2.7413 2.7685 2.7753 2.8358 2.8499 2.8611 2.8813 3.1910 3.2057 3.2204 3.2264 3.7115 3.7294 3.7357 3.7519 3.9309 3.9447 4.1617 4.1922 4.2465 4.2657 4.3080 4.3411 4.4068 4.4409 4.4800 4.4828 4.6611 4.6820 4.6976 4.7426 4.8379 4.8700 4.9129 4.9242 5.0895 5.1045 5.3483 5.4155 5.4367 5.4530 5.9420 5.9585 6.0528 6.0607 8.0438 8.0616 8.5075 8.5533 8.6579 8.6640 8.7171 8.7871 8.9802 9.0260 10.8230 10.8583 11.8003 11.8405 k = 0.1125 0.5000 0.1125 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1248 -26.1248 -24.0439 -24.0439 -24.0425 -24.0425 -6.6603 -6.6599 -6.4161 -6.4107 -6.0829 -6.0766 -6.0646 -6.0635 1.3416 1.3618 1.7630 1.7676 1.9176 1.9258 2.3908 2.4195 2.6969 2.7385 2.7710 2.7763 2.8353 2.8482 2.8546 2.8743 3.1999 3.2119 3.2271 3.2310 3.7294 3.7467 3.7546 3.7723 3.9251 3.9399 4.1615 4.1915 4.2493 4.2648 4.3069 4.3375 4.4021 4.4436 4.4817 4.4851 4.6451 4.6721 4.6775 4.7247 4.8513 4.8804 4.9250 4.9354 5.1036 5.1169 5.3559 5.3884 5.4120 5.4196 5.9521 5.9696 6.0564 6.0642 8.0149 8.0320 8.5242 8.5644 8.6450 8.6536 8.7204 8.7774 8.9576 9.0027 10.8251 10.8601 11.7725 11.7800 k = 0.1000 0.5000 0.1000 ( 6834 PWs) bands (ev): -48.4972 -48.4972 -26.1247 -26.1247 -24.0439 -24.0439 -24.0424 -24.0424 -6.6682 -6.6679 -6.4200 -6.4152 -6.0768 -6.0710 -6.0588 -6.0579 1.3317 1.3499 1.7646 1.7686 1.9236 1.9306 2.3937 2.4206 2.6981 2.7356 2.7735 2.7776 2.8353 2.8468 2.8504 2.8687 3.2079 3.2176 3.2328 3.2351 3.7469 3.7634 3.7733 3.7917 3.9194 3.9347 4.1628 4.1911 4.2529 4.2648 4.3055 4.3345 4.3967 4.4461 4.4823 4.4870 4.6300 4.6574 4.6619 4.7061 4.8652 4.8923 4.9371 4.9469 5.1165 5.1277 5.3447 5.3547 5.3793 5.4186 5.9647 5.9825 6.0601 6.0679 7.9885 8.0045 8.5404 8.5704 8.6230 8.6508 8.7308 8.7739 8.9356 8.9795 10.8238 10.8579 11.7240 11.7252 k = 0.0875 0.5000 0.0875 ( 6838 PWs) bands (ev): -48.4972 -48.4972 -26.1247 -26.1247 -24.0439 -24.0439 -24.0424 -24.0424 -6.6753 -6.6750 -6.4236 -6.4193 -6.0713 -6.0660 -6.0535 -6.0528 1.3227 1.3388 1.7657 1.7692 1.9286 1.9346 2.3962 2.4208 2.6996 2.7328 2.7758 2.7790 2.8359 2.8453 2.8482 2.8644 3.2151 3.2229 3.2375 3.2387 3.7638 3.7793 3.7913 3.8097 3.9137 3.9289 4.1655 4.1910 4.2572 4.2659 4.3041 4.3321 4.3907 4.4477 4.4822 4.4887 4.6161 4.6381 4.6517 4.6870 4.8798 4.9051 4.9491 4.9587 5.1280 5.1366 5.3036 5.3284 5.3721 5.4154 5.9791 5.9962 6.0640 6.0718 7.9649 7.9794 8.5537 8.5683 8.6049 8.6538 8.7436 8.7743 8.9145 8.9565 10.8197 10.8521 11.6741 11.6791 k = 0.0750 0.5000 0.0750 ( 6854 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0439 -24.0423 -24.0423 -6.6814 -6.6812 -6.4267 -6.4230 -6.0663 -6.0616 -6.0488 -6.0483 1.3147 1.3286 1.7664 1.7693 1.9328 1.9377 2.3981 2.4200 2.7013 2.7300 2.7779 2.7802 2.8369 2.8444 2.8473 2.8611 3.2215 3.2277 3.2414 3.2417 3.7802 3.7944 3.8083 3.8258 3.9080 3.9224 4.1694 4.1912 4.2621 4.2683 4.3026 4.3299 4.3844 4.4468 4.4828 4.4904 4.6030 4.6209 4.6417 4.6677 4.8949 4.9185 4.9605 4.9703 5.1375 5.1433 5.2662 5.2963 5.3720 5.4103 5.9941 6.0096 6.0682 6.0760 7.9441 7.9570 8.5559 8.5592 8.6003 8.6634 8.7570 8.7764 8.8946 8.9337 10.8135 10.8433 11.6312 11.6380 k = 0.0625 0.5000 0.0625 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0439 -24.0438 -24.0423 -24.0423 -6.6867 -6.6865 -6.4293 -6.4262 -6.0620 -6.0580 -6.0448 -6.0444 1.3078 1.3195 1.7669 1.7692 1.9361 1.9401 2.3998 2.4186 2.7032 2.7273 2.7798 2.7814 2.8382 2.8443 2.8469 2.8587 3.2271 3.2320 3.2442 3.2444 3.7960 3.8085 3.8238 3.8399 3.9021 3.9151 4.1744 4.1915 4.2676 4.2722 4.3013 4.3277 4.3783 4.4417 4.4856 4.4923 4.5893 4.6081 4.6321 4.6484 4.9106 4.9320 4.9708 4.9815 5.1438 5.1474 5.2342 5.2670 5.3715 5.4039 6.0088 6.0218 6.0726 6.0804 7.9265 7.9374 8.5452 8.5469 8.6116 8.6768 8.7702 8.7782 8.8766 8.9113 10.8061 10.8325 11.5957 11.6030 k = 0.0500 0.5000 0.0500 ( 6870 PWs) bands (ev): -48.4974 -48.4974 -26.1247 -26.1247 -24.0438 -24.0438 -24.0423 -24.0423 -6.6911 -6.6909 -6.4314 -6.4289 -6.0583 -6.0551 -6.0415 -6.0412 1.3023 1.3116 1.7671 1.7690 1.9388 1.9419 2.4013 2.4167 2.7053 2.7247 2.7813 2.7823 2.8397 2.8450 2.8468 2.8569 3.2319 3.2357 3.2461 3.2465 3.8112 3.8217 3.8376 3.8514 3.8959 3.9069 4.1795 4.1921 4.2738 4.2775 4.3003 4.3252 4.3730 4.4322 4.4911 4.4947 4.5751 4.6006 4.6217 4.6307 4.9268 4.9452 4.9793 4.9914 5.1448 5.1483 5.2104 5.2423 5.3706 5.3968 6.0219 6.0319 6.0774 6.0850 7.9120 7.9209 8.5321 8.5344 8.6285 8.6912 8.7788 8.7826 8.8614 8.8894 10.7987 10.8208 11.5676 11.5745 k = 0.0375 0.5000 0.0375 ( 6864 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0438 -24.0438 -24.0422 -24.0422 -6.6944 -6.6943 -6.4329 -6.4311 -6.0554 -6.0529 -6.0388 -6.0386 1.2981 1.3051 1.7673 1.7687 1.9409 1.9432 2.4028 2.4146 2.7075 2.7221 2.7824 2.7831 2.8413 2.8459 2.8469 2.8554 3.2359 3.2387 3.2475 3.2479 3.8257 3.8340 3.8493 3.8603 3.8892 3.8978 4.1843 4.1926 4.2805 4.2841 4.2994 4.3222 4.3692 4.4194 4.4976 4.4986 4.5622 4.5971 4.6066 4.6189 4.9434 4.9577 4.9855 4.9989 5.1386 5.1454 5.1982 5.2236 5.3698 5.3896 6.0325 6.0394 6.0825 6.0893 7.9009 7.9077 8.5208 8.5233 8.6467 8.7038 8.7782 8.7934 8.8495 8.8683 10.7922 10.8094 11.5467 11.5525 k = 0.0250 0.5000 0.0250 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1247 -26.1247 -24.0438 -24.0438 -24.0422 -24.0422 -6.6969 -6.6968 -6.4340 -6.4327 -6.0531 -6.0515 -6.0369 -6.0368 1.2954 1.3000 1.7674 1.7683 1.9425 1.9440 2.4044 2.4123 2.7098 2.7196 2.7831 2.7835 2.8426 2.8460 2.8480 2.8540 3.2390 3.2409 3.2484 3.2487 3.8395 3.8452 3.8585 3.8661 3.8821 3.8880 4.1882 4.1931 4.2866 4.2920 4.2985 4.3184 4.3684 4.4051 4.5013 4.5062 4.5533 4.5892 4.5964 4.6114 4.9600 4.9689 4.9887 5.0020 5.1291 5.1389 5.1953 5.2112 5.3696 5.3829 6.0401 6.0443 6.0874 6.0927 7.8932 7.8978 8.5126 8.5146 8.6650 8.7107 8.7795 8.8017 8.8409 8.8491 10.7877 10.7995 11.5325 11.5366 k = 0.0125 0.5000 0.0125 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.6983 -6.6983 -6.4345 -6.4339 -6.0516 -6.0507 -6.0358 -6.0357 1.2942 1.2965 1.7675 1.7680 1.9435 1.9443 2.4062 2.4101 2.7122 2.7171 2.7836 2.7838 2.8439 2.8456 2.8496 2.8526 3.2412 3.2421 3.2489 3.2490 3.8524 3.8553 3.8650 3.8689 3.8744 3.8775 4.1909 4.1931 4.2915 4.2972 4.3002 4.3135 4.3715 4.3911 4.5055 4.5105 4.5516 4.5727 4.5978 4.6055 4.9756 4.9781 4.9888 4.9991 5.1234 5.1307 5.1965 5.2038 5.3705 5.3773 6.0448 6.0467 6.0916 6.0944 7.8890 7.8913 8.5078 8.5089 8.6825 8.7083 8.7865 8.8047 8.8349 8.8349 10.7859 10.7919 11.5246 11.5267 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.4973 -48.4973 -26.1246 -26.1246 -24.0438 -24.0438 -24.0422 -24.0422 -6.6988 -6.6988 -6.4345 -6.4345 -6.0508 -6.0508 -6.0354 -6.0354 1.2946 1.2946 1.7677 1.7677 1.9441 1.9441 2.4081 2.4081 2.7146 2.7146 2.7838 2.7838 2.8449 2.8449 2.8512 2.8512 3.2423 3.2423 3.2490 3.2490 3.8618 3.8618 3.8685 3.8685 3.8687 3.8687 4.1925 4.1925 4.2950 4.2950 4.3075 4.3075 4.3793 4.3793 4.5093 4.5093 4.5591 4.5591 4.6009 4.6009 4.9841 4.9841 4.9905 4.9905 5.1245 5.1245 5.1993 5.1993 5.3731 5.3731 6.0469 6.0469 6.0941 6.0941 7.8884 7.8884 8.5066 8.5066 8.6977 8.6977 8.7976 8.7976 8.8314 8.8314 10.7873 10.7873 11.5227 11.5227 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4391 -6.4391 -6.3055 -6.3055 -6.2831 -6.2831 -6.1869 -6.1869 1.6033 1.6033 1.7232 1.7232 1.7952 1.7952 2.6898 2.6898 2.7679 2.7679 2.8097 2.8097 2.8551 2.8551 2.8641 2.8641 2.9110 2.9110 3.2212 3.2212 3.3949 3.3949 3.4200 3.4200 4.0083 4.0083 4.2594 4.2594 4.2597 4.2597 4.3392 4.3392 4.4282 4.4282 4.4586 4.4586 4.5212 4.5212 4.8779 4.8779 4.9521 4.9521 4.9699 4.9699 4.9951 4.9951 5.0590 5.0590 5.6803 5.6803 5.7073 5.7073 6.3168 6.3168 8.3851 8.3851 8.4975 8.4975 8.6978 8.6978 9.1207 9.1207 9.1831 9.1831 11.2777 11.2777 11.2809 11.2809 k = 0.5000 0.5000 0.0179 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4388 -6.4388 -6.3055 -6.3055 -6.2831 -6.2831 -6.1870 -6.1870 1.6030 1.6030 1.7223 1.7223 1.7941 1.7941 2.6842 2.6842 2.7674 2.7674 2.8100 2.8100 2.8557 2.8557 2.8608 2.8608 2.9206 2.9206 3.2209 3.2209 3.3950 3.3950 3.4200 3.4200 4.0090 4.0090 4.2589 4.2589 4.2597 4.2597 4.3397 4.3397 4.4278 4.4278 4.4582 4.4582 4.5214 4.5214 4.8771 4.8771 4.9523 4.9523 4.9693 4.9693 4.9961 4.9961 5.0591 5.0591 5.6822 5.6822 5.7090 5.7090 6.3174 6.3174 8.3780 8.3780 8.5065 8.5065 8.6975 8.6975 9.1214 9.1214 9.1839 9.1839 11.2745 11.2745 11.2776 11.2776 k = 0.5000 0.5000 0.0357 ( 6856 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0430 -24.0430 -6.4380 -6.4380 -6.3054 -6.3054 -6.2830 -6.2830 -6.1874 -6.1874 1.6019 1.6019 1.7195 1.7195 1.7909 1.7909 2.6681 2.6681 2.7667 2.7667 2.8109 2.8109 2.8563 2.8563 2.8576 2.8576 2.9427 2.9427 3.2199 3.2199 3.3953 3.3953 3.4200 3.4200 4.0108 4.0108 4.2566 4.2566 4.2602 4.2602 4.3412 4.3412 4.4268 4.4268 4.4572 4.4572 4.5220 4.5220 4.8749 4.8749 4.9522 4.9522 4.9682 4.9682 4.9986 4.9986 5.0593 5.0593 5.6880 5.6880 5.7141 5.7141 6.3193 6.3193 8.3615 8.3615 8.5288 8.5288 8.6967 8.6967 9.1236 9.1236 9.1865 9.1865 11.2649 11.2649 11.2678 11.2678 k = 0.5000 0.5000 0.0536 ( 6864 PWs) bands (ev): -48.4973 -48.4973 -26.1252 -26.1252 -24.0446 -24.0446 -24.0431 -24.0431 -6.4367 -6.4367 -6.3052 -6.3052 -6.2829 -6.2829 -6.1880 -6.1880 1.6002 1.6002 1.7149 1.7149 1.7857 1.7857 2.6438 2.6438 2.7667 2.7667 2.8122 2.8122 2.8548 2.8548 2.8606 2.8606 2.9700 2.9700 3.2182 3.2182 3.3957 3.3957 3.4201 3.4201 4.0139 4.0139 4.2531 4.2531 4.2610 4.2610 4.3435 4.3435 4.4249 4.4249 4.4557 4.4557 4.5230 4.5230 4.8713 4.8713 4.9506 4.9506 4.9682 4.9682 5.0014 5.0014 5.0597 5.0597 5.6975 5.6975 5.7226 5.7226 6.3223 6.3223 8.3418 8.3418 8.5582 8.5582 8.6954 8.6954 9.1272 9.1272 9.1906 9.1906 11.2489 11.2489 11.2517 11.2517 k = 0.5000 0.5000 0.0714 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1253 -26.1253 -24.0446 -24.0446 -24.0431 -24.0431 -6.4348 -6.4348 -6.3050 -6.3050 -6.2827 -6.2827 -6.1888 -6.1888 1.5977 1.5977 1.7087 1.7087 1.7784 1.7784 2.6139 2.6139 2.7678 2.7678 2.8139 2.8139 2.8562 2.8562 2.8647 2.8647 2.9996 2.9996 3.2160 3.2160 3.3963 3.3963 3.4201 3.4201 4.0182 4.0182 4.2485 4.2485 4.2622 4.2622 4.3464 4.3464 4.4222 4.4222 4.4541 4.4541 4.5242 4.5242 4.8666 4.8666 4.9472 4.9472 4.9697 4.9697 5.0037 5.0037 5.0602 5.0602 5.7110 5.7110 5.7348 5.7348 6.3265 6.3265 8.3220 8.3220 8.5910 8.5910 8.6940 8.6940 9.1321 9.1321 9.1962 9.1962 11.2268 11.2268 11.2296 11.2296 k = 0.5000 0.5000 0.0893 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1253 -26.1253 -24.0446 -24.0446 -24.0431 -24.0431 -6.4324 -6.4324 -6.3047 -6.3047 -6.2825 -6.2825 -6.1899 -6.1899 1.5946 1.5946 1.7009 1.7009 1.7694 1.7694 2.5806 2.5806 2.7699 2.7699 2.8160 2.8160 2.8599 2.8599 2.8700 2.8700 3.0300 3.0300 3.2131 3.2131 3.3971 3.3971 3.4202 3.4202 4.0236 4.0236 4.2433 4.2433 4.2637 4.2637 4.3497 4.3497 4.4186 4.4186 4.4526 4.4526 4.5258 4.5258 4.8613 4.8613 4.9425 4.9425 4.9719 4.9719 5.0050 5.0050 5.0611 5.0611 5.7285 5.7285 5.7506 5.7506 6.3318 6.3318 8.3035 8.3035 8.6246 8.6246 8.6939 8.6939 9.1381 9.1381 9.2031 9.2031 11.1985 11.1985 11.2017 11.2017 k = 0.5000 0.5000 0.1071 ( 6868 PWs) bands (ev): -48.4973 -48.4973 -26.1253 -26.1253 -24.0446 -24.0446 -24.0432 -24.0432 -6.4295 -6.4295 -6.3044 -6.3044 -6.2822 -6.2822 -6.1912 -6.1912 1.5907 1.5907 1.6917 1.6917 1.7588 1.7588 2.5454 2.5454 2.7729 2.7729 2.8185 2.8185 2.8654 2.8654 2.8765 2.8765 3.0602 3.0602 3.2095 3.2095 3.3980 3.3980 3.4202 3.4202 4.0300 4.0300 4.2377 4.2377 4.2655 4.2655 4.3532 4.3532 4.4143 4.4143 4.4514 4.4514 4.5278 4.5278 4.8553 4.8553 4.9367 4.9367 4.9738 4.9738 5.0049 5.0049 5.0621 5.0621 5.7500 5.7500 5.7701 5.7701 6.3382 6.3382 8.2871 8.2871 8.6530 8.6530 8.7004 8.7004 9.1451 9.1451 9.2111 9.2111 11.1646 11.1646 11.1686 11.1686 k = 0.5000 0.5000 0.1250 ( 6876 PWs) bands (ev): -48.4973 -48.4973 -26.1253 -26.1253 -24.0446 -24.0446 -24.0433 -24.0433 -6.4261 -6.4261 -6.3040 -6.3040 -6.2819 -6.2819 -6.1928 -6.1928 1.5861 1.5861 1.6812 1.6812 1.7467 1.7467 2.5091 2.5091 2.7767 2.7767 2.8214 2.8214 2.8724 2.8724 2.8840 2.8840 3.0897 3.0897 3.2056 3.2056 3.3989 3.3989 3.4201 3.4201 4.0372 4.0372 4.2319 4.2319 4.2674 4.2674 4.3567 4.3567 4.4094 4.4094 4.4505 4.4505 4.5302 4.5302 4.8488 4.8488 4.9300 4.9300 4.9748 4.9748 5.0032 5.0032 5.0632 5.0632 5.7755 5.7755 5.7935 5.7935 6.3455 6.3455 8.2731 8.2731 8.6645 8.6645 8.7247 8.7247 9.1529 9.1529 9.2199 9.2199 11.1255 11.1255 11.1308 11.1308 k = 0.5000 0.5000 0.1429 ( 6848 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0446 -24.0446 -24.0433 -24.0433 -6.4223 -6.4223 -6.3035 -6.3035 -6.2815 -6.2815 -6.1946 -6.1946 1.5808 1.5808 1.6697 1.6697 1.7335 1.7335 2.4726 2.4726 2.7812 2.7812 2.8249 2.8249 2.8805 2.8805 2.8925 2.8925 3.1182 3.1182 3.2013 3.2013 3.3998 3.3998 3.4200 3.4200 4.0453 4.0453 4.2264 4.2264 4.2697 4.2697 4.3603 4.3603 4.4042 4.4042 4.4499 4.4499 4.5331 4.5331 4.8421 4.8421 4.9225 4.9225 4.9749 4.9749 4.9997 4.9997 5.0641 5.0641 5.8049 5.8049 5.8208 5.8208 6.3538 6.3538 8.2620 8.2620 8.6642 8.6642 8.7614 8.7614 9.1612 9.1612 9.2294 9.2294 11.0819 11.0819 11.0887 11.0887 k = 0.5000 0.5000 0.1607 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1253 -26.1253 -24.0446 -24.0446 -24.0434 -24.0434 -6.4179 -6.4179 -6.3030 -6.3030 -6.2811 -6.2811 -6.1967 -6.1967 1.5748 1.5748 1.6574 1.6574 1.7192 1.7192 2.4361 2.4361 2.7865 2.7865 2.8289 2.8289 2.8897 2.8897 2.9018 2.9018 3.1448 3.1448 3.1969 3.1969 3.4007 3.4007 3.4197 3.4197 4.0538 4.0538 4.2211 4.2211 4.2721 4.2721 4.3638 4.3638 4.3988 4.3988 4.4496 4.4496 4.5365 4.5365 4.8350 4.8350 4.9140 4.9140 4.9736 4.9736 4.9945 4.9945 5.0645 5.0645 5.8380 5.8380 5.8517 5.8517 6.3628 6.3628 8.2539 8.2539 8.6602 8.6602 8.8020 8.8020 9.1697 9.1697 9.2390 9.2390 11.0347 11.0347 11.0431 11.0431 k = 0.5000 0.5000 0.1786 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1254 -26.1254 -24.0446 -24.0446 -24.0435 -24.0435 -6.4132 -6.4132 -6.3025 -6.3025 -6.2807 -6.2807 -6.1991 -6.1991 1.5681 1.5681 1.6445 1.6445 1.7041 1.7041 2.4000 2.4000 2.7924 2.7924 2.8334 2.8334 2.8996 2.8996 2.9119 2.9119 3.1676 3.1676 3.1946 3.1946 3.4015 3.4015 3.4194 3.4194 4.0627 4.0627 4.2165 4.2165 4.2746 4.2746 4.3671 4.3671 4.3934 4.3934 4.4494 4.4494 4.5405 4.5405 4.8277 4.8277 4.9046 4.9046 4.9711 4.9711 4.9875 4.9875 5.0643 5.0643 5.8743 5.8743 5.8863 5.8863 6.3725 6.3725 8.2490 8.2490 8.6547 8.6547 8.8440 8.8440 9.1781 9.1781 9.2484 9.2484 10.9847 10.9847 10.9949 10.9949 k = 0.5000 0.5000 0.1964 ( 6868 PWs) bands (ev): -48.4973 -48.4973 -26.1254 -26.1254 -24.0446 -24.0446 -24.0436 -24.0436 -6.4081 -6.4081 -6.3020 -6.3020 -6.2803 -6.2803 -6.2017 -6.2017 1.5607 1.5607 1.6313 1.6313 1.6886 1.6886 2.3646 2.3646 2.7991 2.7991 2.8384 2.8384 2.9102 2.9102 2.9227 2.9227 3.1762 3.1762 3.2045 3.2045 3.4022 3.4022 3.4188 3.4188 4.0716 4.0716 4.2127 4.2127 4.2773 4.2773 4.3702 4.3702 4.3884 4.3884 4.4493 4.4493 4.5450 4.5450 4.8201 4.8201 4.8942 4.8942 4.9673 4.9673 4.9787 4.9787 5.0630 5.0630 5.9133 5.9133 5.9244 5.9244 6.3827 6.3827 8.2474 8.2474 8.6484 8.6484 8.8864 8.8864 9.1861 9.1861 9.2572 9.2572 10.9328 10.9328 10.9448 10.9448 k = 0.5000 0.5000 0.2143 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1254 -26.1254 -24.0446 -24.0446 -24.0437 -24.0437 -6.4026 -6.4026 -6.3014 -6.3014 -6.2798 -6.2798 -6.2045 -6.2045 1.5526 1.5526 1.6180 1.6180 1.6727 1.6727 2.3302 2.3302 2.8065 2.8065 2.8439 2.8439 2.9214 2.9214 2.9339 2.9339 3.1726 3.1726 3.2247 3.2247 3.4027 3.4027 3.4181 3.4181 4.0804 4.0804 4.2102 4.2102 4.2799 4.2799 4.3728 4.3728 4.3841 4.3841 4.4493 4.4493 4.5503 4.5503 4.8125 4.8125 4.8832 4.8832 4.9624 4.9624 4.9687 4.9687 5.0605 5.0605 5.9546 5.9546 5.9657 5.9657 6.3934 6.3934 8.2494 8.2494 8.6415 8.6415 8.9283 8.9283 9.1934 9.1934 9.2651 9.2651 10.8800 10.8800 10.8938 10.8938 k = 0.5000 0.5000 0.2321 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1255 -26.1255 -24.0446 -24.0446 -24.0437 -24.0437 -6.3968 -6.3968 -6.3008 -6.3008 -6.2793 -6.2793 -6.2077 -6.2077 1.5440 1.5440 1.6049 1.6049 1.6567 1.6567 2.2969 2.2969 2.8146 2.8146 2.8498 2.8498 2.9331 2.9331 2.9455 2.9455 3.1662 3.1662 3.2455 3.2455 3.4031 3.4031 3.4173 3.4173 4.0884 4.0884 4.2093 4.2093 4.2826 4.2826 4.3736 4.3736 4.3821 4.3821 4.4493 4.4493 4.5562 4.5562 4.8048 4.8048 4.8716 4.8716 4.9547 4.9547 4.9590 4.9590 5.0565 5.0565 5.9975 5.9975 6.0099 6.0099 6.4044 6.4044 8.2550 8.2550 8.6343 8.6343 8.9691 8.9691 9.1997 9.1997 9.2715 9.2715 10.8273 10.8273 10.8428 10.8428 k = 0.5000 0.5000 0.2500 ( 6860 PWs) bands (ev): -48.4973 -48.4973 -26.1255 -26.1255 -24.0446 -24.0446 -24.0438 -24.0438 -6.3906 -6.3906 -6.3002 -6.3002 -6.2789 -6.2789 -6.2111 -6.2111 1.5348 1.5348 1.5921 1.5921 1.6408 1.6408 2.2650 2.2650 2.8233 2.8233 2.8562 2.8562 2.9450 2.9450 2.9573 2.9573 3.1590 3.1590 3.2653 3.2653 3.4032 3.4032 3.4163 3.4163 4.0955 4.0955 4.2103 4.2103 4.2853 4.2853 4.3713 4.3713 4.3835 4.3835 4.4493 4.4493 4.5628 4.5628 4.7969 4.7969 4.8596 4.8596 4.9426 4.9426 4.9520 4.9520 5.0510 5.0510 6.0418 6.0418 6.0562 6.0562 6.4156 6.4156 8.2641 8.2641 8.6269 8.6269 9.0079 9.0079 9.2047 9.2047 9.2761 9.2761 10.7756 10.7756 10.7928 10.7928 k = 0.5000 0.5000 0.2679 ( 6876 PWs) bands (ev): -48.4973 -48.4973 -26.1255 -26.1255 -24.0446 -24.0446 -24.0439 -24.0439 -6.3842 -6.3842 -6.2996 -6.2996 -6.2784 -6.2784 -6.2147 -6.2147 1.5251 1.5251 1.5799 1.5799 1.6251 1.6251 2.2346 2.2346 2.8324 2.8324 2.8629 2.8629 2.9570 2.9570 2.9693 2.9693 3.1513 3.1513 3.2836 3.2836 3.4030 3.4030 3.4150 3.4150 4.1012 4.1012 4.2135 4.2135 4.2879 4.2879 4.3679 4.3679 4.3864 4.3864 4.4491 4.4491 4.5699 4.5699 4.7888 4.7888 4.8475 4.8475 4.9288 4.9288 4.9452 4.9452 5.0437 5.0437 6.0869 6.0869 6.1040 6.1040 6.4268 6.4268 8.2768 8.2768 8.6194 8.6194 9.0437 9.0437 9.2083 9.2083 9.2786 9.2786 10.7259 10.7259 10.7445 10.7445 k = 0.5000 0.5000 0.2857 ( 6876 PWs) bands (ev): -48.4973 -48.4973 -26.1256 -26.1256 -24.0446 -24.0446 -24.0440 -24.0440 -6.3776 -6.3776 -6.2990 -6.2990 -6.2779 -6.2779 -6.2187 -6.2187 1.5150 1.5150 1.5684 1.5684 1.6099 1.6099 2.2058 2.2058 2.8420 2.8420 2.8700 2.8700 2.9692 2.9692 2.9812 2.9812 3.1433 3.1433 3.3003 3.3003 3.4026 3.4026 3.4137 3.4137 4.1055 4.1055 4.2189 4.2189 4.2904 4.2904 4.3647 4.3647 4.3898 4.3898 4.4487 4.4487 4.5777 4.5777 4.7806 4.7806 4.8356 4.8356 4.9143 4.9143 4.9383 4.9383 5.0347 5.0347 6.1325 6.1325 6.1525 6.1525 6.4380 6.4380 8.2929 8.2929 8.6119 8.6119 9.0755 9.0755 9.2107 9.2107 9.2786 9.2786 10.6788 10.6788 10.6988 10.6988 k = 0.5000 0.5000 0.3036 ( 6884 PWs) bands (ev): -48.4974 -48.4974 -26.1256 -26.1256 -24.0446 -24.0446 -24.0441 -24.0441 -6.3708 -6.3708 -6.2984 -6.2984 -6.2775 -6.2775 -6.2229 -6.2229 1.5048 1.5048 1.5577 1.5577 1.5953 1.5953 2.1788 2.1788 2.8519 2.8519 2.8773 2.8773 2.9811 2.9811 2.9929 2.9929 3.1351 3.1351 3.3155 3.3155 3.4020 3.4020 3.4121 3.4121 4.1083 4.1083 4.2264 4.2264 4.2928 4.2928 4.3617 4.3617 4.3934 4.3934 4.4481 4.4481 4.5860 4.5860 4.7722 4.7722 4.8240 4.8240 4.8995 4.8995 4.9312 4.9312 5.0239 5.0239 6.1780 6.1780 6.2010 6.2010 6.4490 6.4490 8.3122 8.3122 8.6045 8.6045 9.1018 9.1018 9.2121 9.2121 9.2759 9.2759 10.6352 10.6352 10.6562 10.6562 k = 0.5000 0.5000 0.3214 ( 6856 PWs) bands (ev): -48.4972 -48.4972 -26.1256 -26.1256 -24.0446 -24.0446 -24.0442 -24.0442 -6.3638 -6.3638 -6.2978 -6.2978 -6.2770 -6.2770 -6.2273 -6.2273 1.4946 1.4946 1.5479 1.5479 1.5815 1.5815 2.1538 2.1538 2.8619 2.8619 2.8849 2.8849 2.9928 2.9928 3.0043 3.0043 3.1268 3.1268 3.3292 3.3292 3.4011 3.4011 3.4105 3.4105 4.1100 4.1100 4.2358 4.2358 4.2950 4.2950 4.3591 4.3591 4.3971 4.3971 4.4473 4.4473 4.5949 4.5949 4.7638 4.7638 4.8130 4.8130 4.8848 4.8848 4.9242 4.9242 5.0117 5.0117 6.2227 6.2227 6.2489 6.2489 6.4598 6.4598 8.3344 8.3344 8.5974 8.5974 9.1213 9.1213 9.2131 9.2131 9.2706 9.2706 10.5954 10.5954 10.6174 10.6174 k = 0.5000 0.5000 0.3393 ( 6864 PWs) bands (ev): -48.4973 -48.4973 -26.1257 -26.1257 -24.0446 -24.0446 -24.0443 -24.0443 -6.3567 -6.3567 -6.2973 -6.2973 -6.2766 -6.2766 -6.2320 -6.2320 1.4846 1.4846 1.5390 1.5390 1.5686 1.5686 2.1308 2.1308 2.8719 2.8719 2.8925 2.8925 3.0040 3.0040 3.0153 3.0153 3.1183 3.1183 3.3413 3.3413 3.4001 3.4001 3.4087 3.4087 4.1107 4.1107 4.2463 4.2463 4.2970 4.2970 4.3569 4.3569 4.4008 4.4008 4.4460 4.4460 4.6042 4.6042 4.7554 4.7554 4.8026 4.8026 4.8705 4.8705 4.9173 4.9173 4.9980 4.9980 6.2659 6.2659 6.2954 6.2954 6.4702 6.4702 8.3592 8.3592 8.5906 8.5906 9.1327 9.1327 9.2143 9.2143 9.2629 9.2629 10.5598 10.5598 10.5827 10.5827 k = 0.5000 0.5000 0.3571 ( 6856 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0446 -24.0446 -24.0443 -24.0443 -6.3495 -6.3495 -6.2968 -6.2968 -6.2762 -6.2762 -6.2370 -6.2370 1.4752 1.4752 1.5311 1.5311 1.5566 1.5566 2.1099 2.1099 2.8817 2.8817 2.9000 2.9000 3.0147 3.0147 3.0256 3.0256 3.1101 3.1101 3.3519 3.3519 3.3988 3.3988 3.4069 3.4069 4.1108 4.1108 4.2578 4.2578 4.2989 4.2989 4.3550 4.3550 4.4045 4.4045 4.4444 4.4444 4.6140 4.6140 4.7472 4.7472 4.7928 4.7928 4.8572 4.8572 4.9107 4.9107 4.9832 4.9832 6.3069 6.3069 6.3397 6.3397 6.4802 6.4802 8.3860 8.3860 8.5841 8.5841 9.1362 9.1362 9.2153 9.2153 9.2530 9.2530 10.5286 10.5286 10.5523 10.5523 k = 0.5000 0.5000 0.3750 ( 6844 PWs) bands (ev): -48.4972 -48.4972 -26.1257 -26.1257 -24.0446 -24.0446 -24.0444 -24.0444 -6.3423 -6.3423 -6.2963 -6.2963 -6.2759 -6.2759 -6.2421 -6.2421 1.4664 1.4664 1.5240 1.5240 1.5457 1.5457 2.0912 2.0912 2.8912 2.8912 2.9074 2.9074 3.0245 3.0245 3.0352 3.0352 3.1020 3.1020 3.3611 3.3611 3.3976 3.3976 3.4052 3.4052 4.1106 4.1106 4.2697 4.2697 4.3005 4.3005 4.3533 4.3533 4.4081 4.4081 4.4423 4.4423 4.6241 4.6241 4.7395 4.7395 4.7834 4.7834 4.8454 4.8454 4.9045 4.9045 4.9676 4.9676 6.3449 6.3449 6.3812 6.3812 6.4897 6.4897 8.4141 8.4141 8.5782 8.5782 9.1335 9.1335 9.2148 9.2148 9.2417 9.2417 10.5021 10.5021 10.5262 10.5262 k = 0.5000 0.5000 0.3929 ( 6836 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3351 -6.3351 -6.2959 -6.2959 -6.2755 -6.2755 -6.2475 -6.2475 1.4584 1.4584 1.5180 1.5180 1.5360 1.5360 2.0749 2.0749 2.9002 2.9002 2.9143 2.9143 3.0334 3.0334 3.0439 3.0439 3.0944 3.0944 3.3687 3.3687 3.3963 3.3963 3.4035 3.4035 4.1101 4.1101 4.2816 4.2816 4.3019 4.3019 4.3518 4.3518 4.4115 4.4115 4.4398 4.4398 4.6345 4.6345 4.7324 4.7324 4.7741 4.7741 4.8356 4.8356 4.8987 4.8987 4.9516 4.9516 6.3791 6.3791 6.4191 6.4191 6.4987 6.4987 8.4427 8.4427 8.5729 8.5729 9.1266 9.1266 9.2116 9.2116 9.2295 9.2295 10.4809 10.4809 10.5041 10.5041 k = 0.5000 0.5000 0.4107 ( 6828 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3280 -6.3280 -6.2955 -6.2955 -6.2753 -6.2753 -6.2530 -6.2530 1.4514 1.4514 1.5130 1.5130 1.5275 1.5275 2.0610 2.0610 2.9085 2.9085 2.9205 2.9205 3.0412 3.0412 3.0513 3.0513 3.0876 3.0876 3.3748 3.3748 3.3953 3.3953 3.4018 3.4018 4.1096 4.1096 4.2932 4.2932 4.3032 4.3032 4.3504 4.3504 4.4147 4.4147 4.4370 4.4370 4.6448 4.6448 4.7262 4.7262 4.7647 4.7647 4.8283 4.8283 4.8937 4.8937 4.9356 4.9356 6.4087 6.4087 6.4527 6.4527 6.5073 6.5073 8.4708 8.4708 8.5683 8.5683 9.1175 9.1175 9.2054 9.2054 9.2175 9.2175 10.4650 10.4650 10.4851 10.4851 k = 0.5000 0.5000 0.4286 ( 6824 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0445 -24.0445 -6.3212 -6.3212 -6.2952 -6.2952 -6.2750 -6.2750 -6.2585 -6.2585 1.4456 1.4456 1.5090 1.5090 1.5202 1.5202 2.0495 2.0495 2.9160 2.9160 2.9258 2.9258 3.0477 3.0477 3.0570 3.0570 3.0819 3.0819 3.3792 3.3792 3.3948 3.3948 3.4004 3.4004 4.1091 4.1091 4.3029 4.3029 4.3055 4.3055 4.3489 4.3489 4.4175 4.4175 4.4339 4.4339 4.6550 4.6550 4.7212 4.7212 4.7550 4.7550 4.8236 4.8236 4.8894 4.8894 4.9203 4.9203 6.4330 6.4330 6.4813 6.4813 6.5155 6.5155 8.4971 8.4971 8.5644 8.5644 9.1077 9.1077 9.1972 9.1972 9.2060 9.2060 10.4541 10.4541 10.4706 10.4706 k = 0.5000 0.5000 0.4464 ( 6824 PWs) bands (ev): -48.4971 -48.4971 -26.1257 -26.1257 -24.0446 -24.0446 -24.0446 -24.0446 -6.3147 -6.3147 -6.2949 -6.2949 -6.2748 -6.2748 -6.2640 -6.2640 1.4409 1.4409 1.5061 1.5061 1.5143 1.5143 2.0405 2.0405 2.9225 2.9225 2.9300 2.9300 3.0529 3.0529 3.0603 3.0603 3.0784 3.0784 3.3819 3.3819 3.3950 3.3950 3.3992 3.3992 4.1087 4.1087 4.3046 4.3046 4.3148 4.3148 4.3471 4.3471 4.4198 4.4198 4.4309 4.4309 4.6646 4.6646 4.7177 4.7177 4.7453 4.7453 4.8215 4.8215 4.8859 4.8859 4.9063 4.9063 6.4514 6.4514 6.5043 6.5043 6.5231 6.5231 8.5201 8.5201 8.5613 8.5613 9.0984 9.0984 9.1889 9.1889 9.1955 9.1955 10.4474 10.4474 10.4600 10.4600 k = 0.5000 0.5000 0.4643 ( 6832 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3090 -6.3090 -6.2947 -6.2947 -6.2747 -6.2747 -6.2690 -6.2690 1.4375 1.4375 1.5043 1.5043 1.5097 1.5097 2.0341 2.0341 2.9277 2.9277 2.9328 2.9328 3.0567 3.0567 3.0609 3.0609 3.0773 3.0773 3.3832 3.3832 3.3957 3.3957 3.3983 3.3983 4.1084 4.1084 4.3051 4.3051 4.3236 4.3236 4.3447 4.3447 4.4216 4.4216 4.4281 4.4281 4.6730 4.6730 4.7160 4.7160 4.7359 4.7359 4.8214 4.8214 4.8834 4.8834 4.8946 4.8946 6.4640 6.4640 6.5211 6.5211 6.5295 6.5295 8.5383 8.5383 8.5590 8.5590 9.0907 9.0907 9.1822 9.1822 9.1866 9.1866 10.4439 10.4439 10.4523 10.4523 k = 0.5000 0.5000 0.4821 ( 6832 PWs) bands (ev): -48.4971 -48.4971 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3047 -6.3047 -6.2944 -6.2944 -6.2746 -6.2746 -6.2730 -6.2730 1.4355 1.4355 1.5038 1.5038 1.5065 1.5065 2.0302 2.0302 2.9315 2.9315 2.9341 2.9341 3.0590 3.0590 3.0602 3.0602 3.0777 3.0777 3.3837 3.3837 3.3965 3.3965 3.3976 3.3976 4.1082 4.1082 4.3055 4.3055 4.3311 4.3311 4.3415 4.3415 4.4231 4.4231 4.4259 4.4259 4.6791 4.6791 4.7168 4.7168 4.7274 4.7274 4.8222 4.8222 4.8821 4.8821 4.8864 4.8864 6.4712 6.4712 6.5313 6.5313 6.5338 6.5338 8.5502 8.5502 8.5574 8.5574 9.0856 9.0856 9.1781 9.1781 9.1803 9.1803 10.4429 10.4429 10.4470 10.4470 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.4973 -48.4973 -26.1258 -26.1258 -24.0446 -24.0446 -24.0446 -24.0446 -6.3031 -6.3031 -6.2943 -6.2943 -6.2746 -6.2746 -6.2746 -6.2746 1.4348 1.4348 1.5045 1.5045 1.5045 1.5045 2.0289 2.0289 2.9336 2.9336 2.9336 2.9336 3.0597 3.0597 3.0597 3.0597 3.0779 3.0779 3.3837 3.3837 3.3970 3.3970 3.3970 3.3970 4.1081 4.1081 4.3055 4.3055 4.3370 4.3370 4.3370 4.3370 4.4243 4.4243 4.4243 4.4243 4.6813 4.6813 4.7206 4.7206 4.7206 4.7206 4.8226 4.8226 4.8825 4.8825 4.8825 4.8825 6.4734 6.4734 6.5351 6.5351 6.5351 6.5351 8.5556 8.5556 8.5556 8.5556 9.0838 9.0838 9.1774 9.1774 9.1774 9.1774 10.4439 10.4439 10.4439 10.4439 Writing output data file NbCu3Se4.save init_run : 3.28s CPU 13.61s WALL ( 1 calls) electrons : 1192.02s CPU 1204.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 1191.94s CPU 1204.01s WALL ( 1 calls) v_of_rho : 0.10s CPU 1.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.59s WALL ( 1 calls) newd : 0.45s CPU 0.60s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.12s WALL ( 219 calls) cegterg : 1139.61s CPU 1149.03s WALL ( 601 calls) Called by sum_band: Called by *egterg: h_psi : 341.81s CPU 348.99s WALL ( 10382 calls) s_psi : 43.81s CPU 44.29s WALL ( 10382 calls) g_psi : 1.12s CPU 1.12s WALL ( 9562 calls) cdiaghg : 567.19s CPU 565.77s WALL ( 9781 calls) cegterg:over : 105.53s CPU 103.20s WALL ( 9562 calls) cegterg:upda : 33.47s CPU 35.70s WALL ( 9562 calls) cegterg:last : 23.79s CPU 24.15s WALL ( 1318 calls) Called by h_psi: h_psi:vloc : 251.93s CPU 257.43s WALL ( 10382 calls) h_psi:vnl : 89.19s CPU 90.29s WALL ( 10382 calls) add_vuspsi : 33.09s CPU 36.53s WALL ( 10382 calls) General routines calbec : 56.07s CPU 53.65s WALL ( 10382 calls) fft : 0.33s CPU 0.96s WALL ( 19 calls) ffts : 0.00s CPU 0.06s WALL ( 4 calls) fftw : 237.99s CPU 242.11s WALL ( 1324216 calls) interpolate : 0.03s CPU 0.09s WALL ( 4 calls) davcio : 0.03s CPU 1.74s WALL ( 438 calls) Parallel routines fft_scatter : 166.36s CPU 169.17s WALL ( 1324239 calls) PWSCF : 21m 4.84s CPU 23m 8.44s WALL This run was terminated on: 12: 6:17 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=