Program PWSCF v.5.1.1 starts on 1Nov2015 at 13:28:36 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 1875 1134 174 Max 52 37 11 1879 1151 179 Sum 2433 1749 505 90087 54891 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.6921 a.u. unit-cell volume = 1222.3212 (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)= 10.692070 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: 90087 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 ( 290, 84) NL pseudopotentials 0.36 Mb ( 145, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1876) G-vector shells 0.00 Mb ( 462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 290, 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 46.6 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 56.3 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 68.5 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.9 secs Computing kpt #: 5 total cpu time spent up to now is 86.7 secs Computing kpt #: 6 total cpu time spent up to now is 94.5 secs Computing kpt #: 7 total cpu time spent up to now is 101.5 secs Computing kpt #: 8 total cpu time spent up to now is 108.9 secs Computing kpt #: 9 total cpu time spent up to now is 114.1 secs Computing kpt #: 10 total cpu time spent up to now is 119.5 secs Computing kpt #: 11 total cpu time spent up to now is 126.2 secs Computing kpt #: 12 total cpu time spent up to now is 132.2 secs Computing kpt #: 13 total cpu time spent up to now is 137.6 secs Computing kpt #: 14 total cpu time spent up to now is 143.1 secs Computing kpt #: 15 total cpu time spent up to now is 148.9 secs Computing kpt #: 16 total cpu time spent up to now is 154.4 secs Computing kpt #: 17 total cpu time spent up to now is 159.2 secs Computing kpt #: 18 total cpu time spent up to now is 164.0 secs Computing kpt #: 19 total cpu time spent up to now is 169.7 secs Computing kpt #: 20 total cpu time spent up to now is 174.5 secs Computing kpt #: 21 total cpu time spent up to now is 180.0 secs Computing kpt #: 22 total cpu time spent up to now is 185.1 secs Computing kpt #: 23 total cpu time spent up to now is 189.9 secs Computing kpt #: 24 total cpu time spent up to now is 194.5 secs Computing kpt #: 25 total cpu time spent up to now is 199.1 secs Computing kpt #: 26 total cpu time spent up to now is 203.6 secs Computing kpt #: 27 total cpu time spent up to now is 208.2 secs Computing kpt #: 28 total cpu time spent up to now is 212.7 secs Computing kpt #: 29 total cpu time spent up to now is 217.3 secs Computing kpt #: 30 total cpu time spent up to now is 222.2 secs Computing kpt #: 31 total cpu time spent up to now is 227.0 secs Computing kpt #: 32 total cpu time spent up to now is 231.8 secs Computing kpt #: 33 total cpu time spent up to now is 236.6 secs Computing kpt #: 34 total cpu time spent up to now is 241.5 secs Computing kpt #: 35 total cpu time spent up to now is 246.5 secs Computing kpt #: 36 total cpu time spent up to now is 252.0 secs Computing kpt #: 37 total cpu time spent up to now is 257.1 secs Computing kpt #: 38 total cpu time spent up to now is 262.0 secs Computing kpt #: 39 total cpu time spent up to now is 267.0 secs Computing kpt #: 40 total cpu time spent up to now is 272.0 secs Computing kpt #: 41 total cpu time spent up to now is 277.1 secs Computing kpt #: 42 total cpu time spent up to now is 282.1 secs Computing kpt #: 43 total cpu time spent up to now is 287.0 secs Computing kpt #: 44 total cpu time spent up to now is 291.8 secs Computing kpt #: 45 total cpu time spent up to now is 296.3 secs Computing kpt #: 46 total cpu time spent up to now is 300.7 secs Computing kpt #: 47 total cpu time spent up to now is 305.0 secs Computing kpt #: 48 total cpu time spent up to now is 309.2 secs Computing kpt #: 49 total cpu time spent up to now is 313.5 secs Computing kpt #: 50 total cpu time spent up to now is 317.8 secs Computing kpt #: 51 total cpu time spent up to now is 322.0 secs Computing kpt #: 52 total cpu time spent up to now is 326.3 secs Computing kpt #: 53 total cpu time spent up to now is 330.6 secs Computing kpt #: 54 total cpu time spent up to now is 335.3 secs Computing kpt #: 55 total cpu time spent up to now is 339.5 secs Computing kpt #: 56 total cpu time spent up to now is 343.7 secs Computing kpt #: 57 total cpu time spent up to now is 347.8 secs Computing kpt #: 58 total cpu time spent up to now is 351.7 secs Computing kpt #: 59 total cpu time spent up to now is 355.6 secs Computing kpt #: 60 total cpu time spent up to now is 359.7 secs Computing kpt #: 61 total cpu time spent up to now is 364.8 secs Computing kpt #: 62 total cpu time spent up to now is 368.9 secs Computing kpt #: 63 total cpu time spent up to now is 373.2 secs Computing kpt #: 64 total cpu time spent up to now is 377.3 secs Computing kpt #: 65 total cpu time spent up to now is 381.5 secs Computing kpt #: 66 total cpu time spent up to now is 385.7 secs Computing kpt #: 67 total cpu time spent up to now is 389.8 secs Computing kpt #: 68 total cpu time spent up to now is 394.1 secs Computing kpt #: 69 total cpu time spent up to now is 398.5 secs Computing kpt #: 70 total cpu time spent up to now is 403.3 secs Computing kpt #: 71 total cpu time spent up to now is 408.4 secs Computing kpt #: 72 total cpu time spent up to now is 413.4 secs Computing kpt #: 73 total cpu time spent up to now is 418.6 secs Computing kpt #: 74 total cpu time spent up to now is 424.2 secs Computing kpt #: 75 total cpu time spent up to now is 429.3 secs Computing kpt #: 76 total cpu time spent up to now is 434.6 secs Computing kpt #: 77 total cpu time spent up to now is 440.6 secs Computing kpt #: 78 total cpu time spent up to now is 445.8 secs Computing kpt #: 79 total cpu time spent up to now is 450.9 secs Computing kpt #: 80 total cpu time spent up to now is 455.9 secs Computing kpt #: 81 total cpu time spent up to now is 462.1 secs Computing kpt #: 82 total cpu time spent up to now is 470.2 secs Computing kpt #: 83 total cpu time spent up to now is 475.4 secs Computing kpt #: 84 total cpu time spent up to now is 480.5 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 490.5 secs Computing kpt #: 86 total cpu time spent up to now is 495.2 secs Computing kpt #: 87 total cpu time spent up to now is 503.2 secs Computing kpt #: 88 total cpu time spent up to now is 510.1 secs Computing kpt #: 89 total cpu time spent up to now is 516.9 secs Computing kpt #: 90 total cpu time spent up to now is 525.3 secs Computing kpt #: 91 total cpu time spent up to now is 533.7 secs Computing kpt #: 92 total cpu time spent up to now is 542.2 secs Computing kpt #: 93 total cpu time spent up to now is 552.4 secs Computing kpt #: 94 total cpu time spent up to now is 561.5 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 571.6 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 581.6 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 591.8 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 601.8 secs Computing kpt #: 99 total cpu time spent up to now is 607.5 secs Computing kpt #: 100 total cpu time spent up to now is 613.6 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 624.3 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 634.5 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 645.8 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 656.6 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 666.5 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 676.3 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 686.2 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 696.0 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 707.0 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 717.1 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 727.6 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 737.6 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 747.5 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 757.5 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 767.3 secs Computing kpt #: 116 total cpu time spent up to now is 772.8 secs Computing kpt #: 117 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 782.4 secs Computing kpt #: 118 total cpu time spent up to now is 787.6 secs Computing kpt #: 119 total cpu time spent up to now is 792.6 secs Computing kpt #: 120 total cpu time spent up to now is 798.5 secs Computing kpt #: 121 total cpu time spent up to now is 803.3 secs Computing kpt #: 122 total cpu time spent up to now is 808.1 secs Computing kpt #: 123 total cpu time spent up to now is 812.8 secs Computing kpt #: 124 total cpu time spent up to now is 817.7 secs Computing kpt #: 125 total cpu time spent up to now is 822.4 secs Computing kpt #: 126 total cpu time spent up to now is 827.0 secs Computing kpt #: 127 total cpu time spent up to now is 831.4 secs Computing kpt #: 128 total cpu time spent up to now is 836.6 secs Computing kpt #: 129 total cpu time spent up to now is 841.5 secs Computing kpt #: 130 total cpu time spent up to now is 845.9 secs Computing kpt #: 131 total cpu time spent up to now is 850.4 secs Computing kpt #: 132 total cpu time spent up to now is 854.9 secs Computing kpt #: 133 total cpu time spent up to now is 859.5 secs Computing kpt #: 134 total cpu time spent up to now is 863.7 secs Computing kpt #: 135 total cpu time spent up to now is 868.2 secs Computing kpt #: 136 total cpu time spent up to now is 872.5 secs Computing kpt #: 137 total cpu time spent up to now is 877.4 secs Computing kpt #: 138 total cpu time spent up to now is 882.0 secs Computing kpt #: 139 total cpu time spent up to now is 888.0 secs Computing kpt #: 140 total cpu time spent up to now is 892.8 secs Computing kpt #: 141 total cpu time spent up to now is 897.2 secs Computing kpt #: 142 total cpu time spent up to now is 901.6 secs Computing kpt #: 143 total cpu time spent up to now is 906.0 secs Computing kpt #: 144 total cpu time spent up to now is 910.4 secs Computing kpt #: 145 total cpu time spent up to now is 914.8 secs Computing kpt #: 146 total cpu time spent up to now is 919.3 secs Computing kpt #: 147 total cpu time spent up to now is 923.8 secs Computing kpt #: 148 total cpu time spent up to now is 928.2 secs Computing kpt #: 149 total cpu time spent up to now is 932.4 secs Computing kpt #: 150 total cpu time spent up to now is 937.7 secs Computing kpt #: 151 total cpu time spent up to now is 942.2 secs Computing kpt #: 152 total cpu time spent up to now is 946.7 secs Computing kpt #: 153 total cpu time spent up to now is 951.4 secs Computing kpt #: 154 total cpu time spent up to now is 956.0 secs Computing kpt #: 155 total cpu time spent up to now is 960.4 secs Computing kpt #: 156 total cpu time spent up to now is 965.7 secs Computing kpt #: 157 total cpu time spent up to now is 970.0 secs Computing kpt #: 158 total cpu time spent up to now is 974.2 secs Computing kpt #: 159 total cpu time spent up to now is 978.2 secs Computing kpt #: 160 total cpu time spent up to now is 982.4 secs Computing kpt #: 161 total cpu time spent up to now is 986.5 secs Computing kpt #: 162 total cpu time spent up to now is 990.8 secs Computing kpt #: 163 total cpu time spent up to now is 994.9 secs Computing kpt #: 164 total cpu time spent up to now is 999.1 secs Computing kpt #: 165 total cpu time spent up to now is 1003.3 secs Computing kpt #: 166 total cpu time spent up to now is 1007.4 secs Computing kpt #: 167 total cpu time spent up to now is 1011.3 secs Computing kpt #: 168 total cpu time spent up to now is 1015.4 secs Computing kpt #: 169 total cpu time spent up to now is 1019.5 secs Computing kpt #: 170 total cpu time spent up to now is 1023.8 secs Computing kpt #: 171 total cpu time spent up to now is 1028.1 secs Computing kpt #: 172 total cpu time spent up to now is 1032.3 secs Computing kpt #: 173 total cpu time spent up to now is 1036.5 secs Computing kpt #: 174 total cpu time spent up to now is 1040.7 secs Computing kpt #: 175 total cpu time spent up to now is 1045.1 secs Computing kpt #: 176 total cpu time spent up to now is 1049.5 secs Computing kpt #: 177 total cpu time spent up to now is 1054.0 secs Computing kpt #: 178 total cpu time spent up to now is 1058.6 secs Computing kpt #: 179 total cpu time spent up to now is 1063.3 secs Computing kpt #: 180 total cpu time spent up to now is 1068.4 secs Computing kpt #: 181 total cpu time spent up to now is 1073.4 secs Computing kpt #: 182 total cpu time spent up to now is 1078.4 secs Computing kpt #: 183 total cpu time spent up to now is 1083.3 secs Computing kpt #: 184 total cpu time spent up to now is 1088.1 secs Computing kpt #: 185 total cpu time spent up to now is 1093.0 secs Computing kpt #: 186 total cpu time spent up to now is 1097.8 secs Computing kpt #: 187 total cpu time spent up to now is 1102.6 secs Computing kpt #: 188 total cpu time spent up to now is 1107.4 secs Computing kpt #: 189 total cpu time spent up to now is 1112.9 secs Computing kpt #: 190 total cpu time spent up to now is 1117.6 secs Computing kpt #: 191 total cpu time spent up to now is 1122.6 secs Computing kpt #: 192 total cpu time spent up to now is 1126.6 secs Computing kpt #: 193 total cpu time spent up to now is 1130.5 secs Computing kpt #: 194 total cpu time spent up to now is 1134.5 secs Computing kpt #: 195 total cpu time spent up to now is 1138.4 secs Computing kpt #: 196 total cpu time spent up to now is 1142.3 secs Computing kpt #: 197 total cpu time spent up to now is 1146.4 secs Computing kpt #: 198 total cpu time spent up to now is 1150.4 secs Computing kpt #: 199 total cpu time spent up to now is 1154.4 secs Computing kpt #: 200 total cpu time spent up to now is 1158.4 secs Computing kpt #: 201 total cpu time spent up to now is 1162.4 secs Computing kpt #: 202 total cpu time spent up to now is 1166.4 secs Computing kpt #: 203 total cpu time spent up to now is 1170.5 secs Computing kpt #: 204 total cpu time spent up to now is 1174.6 secs Computing kpt #: 205 total cpu time spent up to now is 1179.6 secs Computing kpt #: 206 total cpu time spent up to now is 1183.8 secs Computing kpt #: 207 total cpu time spent up to now is 1188.0 secs Computing kpt #: 208 total cpu time spent up to now is 1192.4 secs Computing kpt #: 209 total cpu time spent up to now is 1196.8 secs Computing kpt #: 210 total cpu time spent up to now is 1201.8 secs Computing kpt #: 211 total cpu time spent up to now is 1206.5 secs Computing kpt #: 212 total cpu time spent up to now is 1210.9 secs Computing kpt #: 213 total cpu time spent up to now is 1215.2 secs Computing kpt #: 214 total cpu time spent up to now is 1219.5 secs Computing kpt #: 215 total cpu time spent up to now is 1223.9 secs Computing kpt #: 216 total cpu time spent up to now is 1228.3 secs Computing kpt #: 217 total cpu time spent up to now is 1232.6 secs Computing kpt #: 218 total cpu time spent up to now is 1237.7 secs Computing kpt #: 219 total cpu time spent up to now is 1242.1 secs ethr = 1.43E-11, avg # of iterations = 42.0 total cpu time spent up to now is 1242.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.5283 -48.5283 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0539 -7.0539 -6.0832 -6.0832 -6.0557 -6.0557 -6.0557 -6.0557 0.9735 0.9735 0.9735 0.9735 1.8159 1.8159 2.6426 2.6426 2.7130 2.7130 2.7130 2.7130 3.2313 3.2313 3.3397 3.3397 3.3397 3.3397 3.7377 3.7377 3.7377 3.7377 3.7742 3.7742 3.7742 3.7742 3.8058 3.8058 4.4183 4.4183 4.4475 4.4475 4.4475 4.4475 4.6279 4.6279 4.6279 4.6279 4.6399 4.6399 4.9329 4.9329 5.0390 5.0390 5.1217 5.1217 5.1217 5.1217 6.1571 6.1571 6.1571 6.1571 6.1791 6.1791 8.2625 8.2625 8.2625 8.2625 8.3010 8.3010 8.4802 8.4802 8.4802 8.4802 8.5546 8.5546 11.7467 11.7467 k = 0.0000 0.0179-0.0000 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0533 -7.0533 -6.0834 -6.0834 -6.0563 -6.0563 -6.0557 -6.0557 0.9740 0.9740 0.9751 0.9751 1.8168 1.8168 2.6422 2.6422 2.7116 2.7116 2.7135 2.7135 3.2306 3.2306 3.3374 3.3374 3.3403 3.3403 3.7281 3.7281 3.7406 3.7406 3.7738 3.7738 3.7802 3.7802 3.8073 3.8073 4.4170 4.4170 4.4427 4.4427 4.4516 4.4516 4.6262 4.6262 4.6291 4.6291 4.6403 4.6403 4.9331 4.9331 5.0388 5.0388 5.1181 5.1181 5.1243 5.1243 6.1540 6.1540 6.1571 6.1571 6.1777 6.1777 8.2601 8.2601 8.2640 8.2640 8.3010 8.3010 8.4632 8.4632 8.4816 8.4816 8.5811 8.5811 11.7459 11.7467 k = 0.0000 0.0357-0.0000 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0513 -7.0513 -6.0843 -6.0843 -6.0578 -6.0578 -6.0557 -6.0557 0.9762 0.9762 0.9794 0.9794 1.8195 1.8195 2.6411 2.6411 2.7091 2.7091 2.7146 2.7146 3.2284 3.2284 3.3330 3.3330 3.3397 3.3397 3.7126 3.7126 3.7420 3.7420 3.7748 3.7748 3.7890 3.7890 3.8130 3.8130 4.4127 4.4127 4.4385 4.4385 4.4548 4.4548 4.6244 4.6244 4.6297 4.6297 4.6415 4.6415 4.9338 4.9338 5.0384 5.0384 5.1137 5.1137 5.1261 5.1261 6.1457 6.1457 6.1559 6.1559 6.1743 6.1743 8.2520 8.2520 8.2684 8.2684 8.3017 8.3017 8.4395 8.4395 8.4856 8.4856 8.6335 8.6335 11.7441 11.7441 k = 0.0000 0.0536-0.0000 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0481 -7.0481 -6.0860 -6.0860 -6.0601 -6.0601 -6.0557 -6.0557 0.9799 0.9799 0.9864 0.9864 1.8239 1.8239 2.6389 2.6389 2.7056 2.7056 2.7162 2.7162 3.2246 3.2246 3.3264 3.3264 3.3384 3.3384 3.6945 3.6945 3.7438 3.7438 3.7765 3.7765 3.7943 3.7943 3.8248 3.8248 4.4055 4.4055 4.4355 4.4355 4.4563 4.4563 4.6228 4.6228 4.6295 4.6295 4.6433 4.6433 4.9349 4.9349 5.0375 5.0375 5.1083 5.1083 5.1272 5.1272 6.1308 6.1308 6.1539 6.1539 6.1699 6.1699 8.2367 8.2367 8.2756 8.2756 8.3042 8.3042 8.4247 8.4247 8.4922 8.4922 8.6964 8.6964 11.7411 11.7411 k = 0.0000 0.0714-0.0000 ( 6879 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0712 -24.0712 -24.0711 -24.0711 -7.0435 -7.0435 -6.0889 -6.0889 -6.0628 -6.0628 -6.0557 -6.0557 0.9851 0.9851 0.9961 0.9961 1.8302 1.8302 2.6351 2.6351 2.7016 2.7016 2.7185 2.7185 3.2188 3.2188 3.3181 3.3181 3.3363 3.3363 3.6747 3.6747 3.7460 3.7460 3.7789 3.7789 3.7970 3.7970 3.8404 3.8404 4.3958 4.3958 4.4334 4.4334 4.4562 4.4562 4.6213 4.6213 4.6287 4.6287 4.6456 4.6456 4.9363 4.9363 5.0363 5.0363 5.1021 5.1021 5.1277 5.1277 6.1097 6.1097 6.1513 6.1513 6.1651 6.1651 8.2147 8.2147 8.2852 8.2852 8.3090 8.3090 8.4202 8.4202 8.5013 8.5013 8.7664 8.7664 11.7371 11.7371 k = 0.0000 0.0893-0.0000 ( 6887 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0712 -24.0712 -24.0711 -24.0711 -7.0377 -7.0377 -6.0934 -6.0934 -6.0654 -6.0654 -6.0557 -6.0557 0.9918 0.9918 1.0086 1.0086 1.8382 1.8382 2.6286 2.6286 2.6980 2.6980 2.7213 2.7213 3.2107 3.2107 3.3085 3.3085 3.3337 3.3337 3.6535 3.6535 3.7486 3.7486 3.7818 3.7818 3.7987 3.7987 3.8578 3.8578 4.3844 4.3844 4.4317 4.4317 4.4542 4.4542 4.6200 4.6200 4.6274 4.6274 4.6481 4.6481 4.9379 4.9379 5.0346 5.0346 5.0951 5.0951 5.1278 5.1278 6.0830 6.0830 6.1479 6.1479 6.1596 6.1596 8.1887 8.1887 8.2968 8.2968 8.3165 8.3165 8.4239 8.4239 8.5126 8.5126 8.8426 8.8426 11.7320 11.7320 k = 0.0000 0.1071-0.0000 ( 6883 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0713 -24.0713 -24.0711 -24.0711 -7.0307 -7.0307 -6.0999 -6.0999 -6.0674 -6.0674 -6.0557 -6.0557 0.9998 0.9998 1.0238 1.0238 1.8480 1.8480 2.6190 2.6190 2.6956 2.6956 2.7247 2.7247 3.1996 3.1996 3.2986 3.2986 3.3304 3.3304 3.6308 3.6308 3.7515 3.7515 3.7853 3.7853 3.8001 3.8001 3.8760 3.8760 4.3717 4.3717 4.4301 4.4301 4.4505 4.4505 4.6189 4.6189 4.6258 4.6258 4.6507 4.6507 4.9396 4.9396 5.0324 5.0324 5.0877 5.0877 5.1276 5.1276 6.0517 6.0517 6.1440 6.1440 6.1536 6.1536 8.1612 8.1612 8.3093 8.3093 8.3268 8.3268 8.4334 8.4334 8.5259 8.5259 8.9241 8.9241 11.7261 11.7261 k = 0.0000 0.1250-0.0000 ( 6867 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0713 -24.0713 -24.0711 -24.0711 -7.0224 -7.0224 -6.1085 -6.1085 -6.0689 -6.0689 -6.0557 -6.0557 1.0092 1.0092 1.0416 1.0416 1.8597 1.8597 2.6057 2.6057 2.6947 2.6947 2.7287 2.7287 3.1851 3.1851 3.2889 3.2889 3.3266 3.3266 3.6067 3.6067 3.7547 3.7547 3.7892 3.7892 3.8016 3.8016 3.8949 3.8949 4.3583 4.3583 4.4283 4.4283 4.4453 4.4453 4.6174 4.6174 4.6241 4.6241 4.6533 4.6533 4.9414 4.9414 5.0297 5.0297 5.0800 5.0800 5.1274 5.1274 6.0165 6.0165 6.1397 6.1397 6.1470 6.1470 8.1337 8.1337 8.3215 8.3215 8.3406 8.3406 8.4471 8.4471 8.5410 8.5410 9.0104 9.0104 11.7194 11.7194 k = 0.0000 0.1429-0.0000 ( 6867 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0714 -24.0714 -24.0711 -24.0711 -7.0129 -7.0129 -6.1190 -6.1190 -6.0699 -6.0699 -6.0557 -6.0557 1.0199 1.0199 1.0619 1.0619 1.8732 1.8732 2.5888 2.5888 2.6954 2.6954 2.7332 2.7332 3.1671 3.1671 3.2801 3.2801 3.3222 3.3222 3.5809 3.5809 3.7582 3.7582 3.7935 3.7935 3.8032 3.8032 3.9142 3.9142 4.3443 4.3443 4.4262 4.4262 4.4389 4.4389 4.6153 4.6153 4.6224 4.6224 4.6558 4.6558 4.9431 4.9431 5.0266 5.0266 5.0722 5.0722 5.1272 5.1272 5.9784 5.9784 6.1349 6.1349 6.1398 6.1398 8.1070 8.1070 8.3329 8.3329 8.3577 8.3577 8.4638 8.4638 8.5574 8.5574 9.1010 9.1010 11.7121 11.7121 k = 0.0000 0.1607-0.0000 ( 6863 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0715 -24.0715 -24.0711 -24.0711 -7.0022 -7.0022 -6.1311 -6.1311 -6.0706 -6.0706 -6.0557 -6.0557 1.0318 1.0318 1.0848 1.0848 1.8884 1.8884 2.5688 2.5688 2.6973 2.6973 2.7381 2.7381 3.1457 3.1457 3.2723 3.2723 3.3173 3.3173 3.5533 3.5533 3.7619 3.7619 3.7980 3.7980 3.8049 3.8049 3.9341 3.9341 4.3301 4.3301 4.4229 4.4229 4.4323 4.4323 4.6123 4.6123 4.6206 4.6206 4.6582 4.6582 4.9445 4.9445 5.0230 5.0230 5.0646 5.0646 5.1271 5.1271 5.9381 5.9381 6.1296 6.1296 6.1325 6.1325 8.0814 8.0814 8.3439 8.3439 8.3771 8.3771 8.4827 8.4827 8.5750 8.5750 9.1954 9.1954 11.7045 11.7045 k = 0.0000 0.1786-0.0000 ( 6863 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0715 -24.0715 -24.0711 -24.0711 -6.9904 -6.9904 -6.1448 -6.1448 -6.0710 -6.0710 -6.0557 -6.0557 1.0449 1.0449 1.1100 1.1100 1.9056 1.9056 2.5460 2.5460 2.7002 2.7002 2.7434 2.7434 3.1212 3.1212 3.2654 3.2654 3.3119 3.3119 3.5239 3.5239 3.7658 3.7658 3.8026 3.8026 3.8068 3.8068 3.9543 3.9543 4.3159 4.3159 4.4171 4.4171 4.4270 4.4270 4.6085 4.6085 4.6186 4.6186 4.6603 4.6603 4.9457 4.9457 5.0193 5.0193 5.0576 5.0576 5.1272 5.1272 5.8963 5.8963 6.1229 6.1229 6.1260 6.1260 8.0573 8.0573 8.3548 8.3548 8.3982 8.3982 8.5032 8.5032 8.5933 8.5933 9.2929 9.2929 11.6965 11.6965 k = 0.0000 0.1964-0.0000 ( 6859 PWs) bands (ev): -48.5282 -48.5282 -26.1536 -26.1536 -24.0716 -24.0716 -24.0711 -24.0711 -6.9775 -6.9775 -6.1599 -6.1599 -6.0713 -6.0713 -6.0557 -6.0557 1.0589 1.0589 1.1375 1.1375 1.9245 1.9245 2.5206 2.5206 2.7039 2.7039 2.7491 2.7491 3.0942 3.0942 3.2592 3.2592 3.3060 3.3060 3.4925 3.4925 3.7699 3.7699 3.8072 3.8072 3.8089 3.8089 3.9748 3.9748 4.3019 4.3019 4.4088 4.4088 4.4233 4.4233 4.6041 4.6041 4.6157 4.6157 4.6619 4.6619 4.9466 4.9466 5.0155 5.0155 5.0514 5.0514 5.1275 5.1275 5.8537 5.8537 6.1150 6.1150 6.1205 6.1205 8.0347 8.0347 8.3657 8.3657 8.4202 8.4202 8.5247 8.5247 8.6122 8.6122 9.3932 9.3932 11.6885 11.6885 k = 0.0000 0.2143-0.0000 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0717 -24.0717 -24.0711 -24.0711 -6.9636 -6.9636 -6.1762 -6.1762 -6.0715 -6.0715 -6.0557 -6.0557 1.0739 1.0739 1.1672 1.1672 1.9453 1.9453 2.4929 2.4929 2.7081 2.7081 2.7551 2.7551 3.0652 3.0652 3.2537 3.2537 3.2994 3.2994 3.4593 3.4593 3.7743 3.7743 3.8110 3.8110 3.8119 3.8119 3.9957 3.9957 4.2882 4.2882 4.3993 4.3993 4.4201 4.4201 4.5992 4.5992 4.6119 4.6119 4.6630 4.6630 4.9472 4.9472 5.0117 5.0117 5.0463 5.0463 5.1280 5.1280 5.8108 5.8108 6.1066 6.1066 6.1152 6.1152 8.0136 8.0136 8.3764 8.3764 8.4427 8.4427 8.5468 8.5468 8.6311 8.6311 9.4956 9.4956 11.6804 11.6804 k = 0.0000 0.2321-0.0000 ( 6860 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0718 -24.0718 -24.0711 -24.0711 -6.9486 -6.9486 -6.1936 -6.1936 -6.0716 -6.0716 -6.0557 -6.0557 1.0897 1.0897 1.1989 1.1989 1.9678 1.9678 2.4632 2.4632 2.7127 2.7127 2.7613 2.7613 3.0348 3.0348 3.2487 3.2487 3.2919 3.2919 3.4246 3.4246 3.7789 3.7789 3.8135 3.8135 3.8165 3.8165 4.0168 4.0168 4.2750 4.2750 4.3895 4.3895 4.4168 4.4168 4.5939 4.5939 4.6069 4.6069 4.6634 4.6634 4.9476 4.9476 5.0081 5.0081 5.0426 5.0426 5.1287 5.1287 5.7682 5.7682 6.0982 6.0982 6.1101 6.1101 7.9940 7.9940 8.3869 8.3869 8.4654 8.4654 8.5691 8.5691 8.6499 8.6499 9.5994 9.5994 11.6724 11.6724 k = 0.0000 0.2500-0.0000 ( 6836 PWs) bands (ev): -48.5281 -48.5281 -26.1537 -26.1537 -24.0719 -24.0719 -24.0711 -24.0711 -6.9328 -6.9328 -6.2120 -6.2120 -6.0716 -6.0716 -6.0557 -6.0557 1.1061 1.1061 1.2326 1.2326 1.9922 1.9922 2.4317 2.4317 2.7177 2.7177 2.7677 2.7677 3.0033 3.0033 3.2440 3.2440 3.2832 3.2832 3.3890 3.3890 3.7836 3.7836 3.8161 3.8161 3.8209 3.8209 4.0382 4.0382 4.2625 4.2625 4.3796 4.3796 4.4132 4.4132 4.5882 4.5882 4.6008 4.6008 4.6629 4.6629 4.9478 4.9478 5.0046 5.0046 5.0407 5.0407 5.1297 5.1297 5.7263 5.7263 6.0898 6.0898 6.1052 6.1052 7.9759 7.9759 8.3972 8.3972 8.4879 8.4879 8.5913 8.5913 8.6682 8.6682 9.7041 9.7041 11.6644 11.6644 k = 0.0000 0.2679-0.0000 ( 6864 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0720 -24.0720 -24.0711 -24.0711 -6.9161 -6.9161 -6.2313 -6.2313 -6.0716 -6.0716 -6.0557 -6.0557 1.1230 1.1230 1.2681 1.2681 2.0181 2.0181 2.3985 2.3985 2.7228 2.7228 2.7741 2.7741 2.9713 2.9713 3.2394 3.2394 3.2717 3.2717 3.3541 3.3541 3.7885 3.7885 3.8188 3.8188 3.8251 3.8251 4.0596 4.0596 4.2507 4.2507 4.3698 4.3698 4.4092 4.4092 4.5822 4.5822 4.5935 4.5935 4.6612 4.6612 4.9479 4.9479 5.0011 5.0011 5.0406 5.0406 5.1308 5.1308 5.6853 5.6853 6.0816 6.0816 6.1005 6.1005 7.9592 7.9592 8.4072 8.4072 8.5099 8.5099 8.6130 8.6130 8.6859 8.6859 9.8090 9.8090 11.6564 11.6564 k = 0.0000 0.2857-0.0000 ( 6864 PWs) bands (ev): -48.5283 -48.5283 -26.1538 -26.1538 -24.0721 -24.0721 -24.0711 -24.0711 -6.8987 -6.8987 -6.2513 -6.2513 -6.0716 -6.0716 -6.0557 -6.0557 1.1403 1.1403 1.3052 1.3052 2.0457 2.0457 2.3639 2.3639 2.7281 2.7281 2.7805 2.7805 2.9392 2.9392 3.2343 3.2343 3.2551 3.2551 3.3233 3.3233 3.7936 3.7936 3.8217 3.8217 3.8291 3.8291 4.0810 4.0810 4.2397 4.2397 4.3604 4.3604 4.4048 4.4048 4.5760 4.5760 4.5855 4.5855 4.6583 4.6583 4.9481 4.9481 4.9976 4.9976 5.0424 5.0424 5.1322 5.1322 5.6455 5.6455 6.0737 6.0737 6.0960 6.0960 7.9440 7.9440 8.4167 8.4167 8.5311 8.5311 8.6339 8.6339 8.7027 8.7027 9.9134 9.9134 11.6482 11.6482 k = 0.0000 0.3036-0.0000 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1538 -26.1538 -24.0722 -24.0722 -24.0711 -24.0711 -6.8806 -6.8806 -6.2719 -6.2719 -6.0715 -6.0715 -6.0557 -6.0557 1.1576 1.1576 1.3438 1.3438 2.0747 2.0747 2.3282 2.3282 2.7333 2.7333 2.7868 2.7868 2.9074 2.9074 3.2202 3.2202 3.2377 3.2377 3.3008 3.3008 3.7988 3.7988 3.8246 3.8246 3.8328 3.8328 4.1024 4.1024 4.2296 4.2296 4.3514 4.3514 4.4001 4.4001 4.5692 4.5692 4.5772 4.5772 4.6541 4.6541 4.9484 4.9484 4.9943 4.9943 5.0460 5.0460 5.1338 5.1338 5.6073 5.6073 6.0661 6.0661 6.0918 6.0918 7.9302 7.9302 8.4257 8.4257 8.5513 8.5513 8.6539 8.6539 8.7184 8.7184 10.0165 10.0165 11.6394 11.6394 k = 0.0000 0.3214-0.0000 ( 6888 PWs) bands (ev): -48.5284 -48.5284 -26.1538 -26.1538 -24.0723 -24.0723 -24.0711 -24.0711 -6.8620 -6.8620 -6.2930 -6.2930 -6.0715 -6.0715 -6.0557 -6.0557 1.1747 1.1747 1.3836 1.3836 2.1045 2.1045 2.2918 2.2918 2.7384 2.7384 2.7929 2.7929 2.8763 2.8763 3.1858 3.1858 3.2319 3.2319 3.2863 3.2863 3.8041 3.8041 3.8275 3.8275 3.8362 3.8362 4.1235 4.1235 4.2204 4.2204 4.3429 4.3429 4.3950 4.3950 4.5612 4.5612 4.5697 4.5697 4.6487 4.6487 4.9490 4.9490 4.9910 4.9910 5.0511 5.0511 5.1357 5.1357 5.5708 5.5708 6.0589 6.0589 6.0880 6.0880 7.9178 7.9178 8.4343 8.4343 8.5703 8.5703 8.6726 8.6726 8.7330 8.7330 10.1175 10.1175 11.6297 11.6297 k = 0.0000 0.3393-0.0000 ( 6892 PWs) bands (ev): -48.5284 -48.5284 -26.1539 -26.1539 -24.0723 -24.0723 -24.0711 -24.0711 -6.8431 -6.8431 -6.3143 -6.3143 -6.0714 -6.0714 -6.0557 -6.0557 1.1915 1.1915 1.4246 1.4246 2.1340 2.1340 2.2561 2.2561 2.7434 2.7434 2.7987 2.7987 2.8465 2.8465 3.1440 3.1440 3.2286 3.2286 3.2761 3.2761 3.8093 3.8093 3.8304 3.8304 3.8393 3.8393 4.1441 4.1441 4.2123 4.2123 4.3351 4.3351 4.3898 4.3898 4.5519 4.5519 4.5634 4.5634 4.6420 4.6420 4.9499 4.9499 4.9879 4.9879 5.0575 5.0575 5.1379 5.1379 5.5363 5.5363 6.0523 6.0523 6.0845 6.0845 7.9066 7.9066 8.4422 8.4422 8.5879 8.5879 8.6899 8.6899 8.7462 8.7462 10.2156 10.2156 11.6187 11.6187 k = 0.0000 0.3571-0.0000 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1539 -26.1539 -24.0724 -24.0724 -24.0711 -24.0711 -6.8239 -6.8239 -6.3356 -6.3356 -6.0713 -6.0713 -6.0557 -6.0557 1.2077 1.2077 1.4664 1.4664 2.1574 2.1574 2.2267 2.2267 2.7481 2.7481 2.8039 2.8039 2.8187 2.8187 3.0994 3.0994 3.2262 3.2262 3.2680 3.2680 3.8146 3.8146 3.8332 3.8332 3.8420 3.8420 4.1638 4.1638 4.2056 4.2056 4.3279 4.3279 4.3845 4.3845 4.5420 4.5420 4.5583 4.5583 4.6343 4.6343 4.9510 4.9510 4.9850 4.9850 5.0647 5.0647 5.1406 5.1406 5.5037 5.5037 6.0463 6.0463 6.0814 6.0814 7.8968 7.8968 8.4495 8.4495 8.6040 8.6040 8.7058 8.7058 8.7580 8.7580 10.3098 10.3098 11.6059 11.6059 k = 0.0000 0.3750-0.0000 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1539 -26.1539 -24.0725 -24.0725 -24.0711 -24.0711 -6.8048 -6.8048 -6.3567 -6.3567 -6.0713 -6.0713 -6.0557 -6.0557 1.2229 1.2229 1.5089 1.5089 2.1516 2.1516 2.2265 2.2265 2.7524 2.7524 2.7916 2.7916 2.8100 2.8100 3.0538 3.0538 3.2244 3.2244 3.2610 3.2610 3.8197 3.8197 3.8359 3.8359 3.8444 3.8444 4.1806 4.1806 4.2019 4.2019 4.3212 4.3212 4.3793 4.3793 4.5320 4.5320 4.5539 4.5539 4.6259 4.6259 4.9524 4.9524 4.9823 4.9823 5.0723 5.0723 5.1440 5.1440 5.4733 5.4733 6.0408 6.0408 6.0786 6.0786 7.8882 7.8882 8.4560 8.4560 8.6184 8.6184 8.7200 8.7200 8.7685 8.7685 10.3989 10.3989 11.5911 11.5911 k = 0.0000 0.3929-0.0000 ( 6884 PWs) bands (ev): -48.5284 -48.5284 -26.1539 -26.1539 -24.0725 -24.0725 -24.0711 -24.0711 -6.7861 -6.7861 -6.3772 -6.3772 -6.0712 -6.0712 -6.0557 -6.0557 1.2368 1.2368 1.5517 1.5517 2.1191 2.1191 2.2527 2.2527 2.7561 2.7561 2.7684 2.7684 2.8143 2.8143 3.0085 3.0085 3.2231 3.2231 3.2547 3.2547 3.8246 3.8246 3.8384 3.8384 3.8463 3.8463 4.1866 4.1866 4.2089 4.2089 4.3152 4.3152 4.3744 4.3744 4.5224 4.5224 4.5501 4.5501 4.6169 4.6169 4.9539 4.9539 4.9797 4.9797 5.0798 5.0798 5.1481 5.1481 5.4452 5.4452 6.0360 6.0360 6.0762 6.0762 7.8809 7.8809 8.4618 8.4618 8.6310 8.6310 8.7324 8.7324 8.7775 8.7775 10.4818 10.4818 11.5744 11.5744 k = 0.0000 0.4107-0.0000 ( 6892 PWs) bands (ev): -48.5284 -48.5284 -26.1540 -26.1540 -24.0726 -24.0726 -24.0711 -24.0711 -6.7682 -6.7682 -6.3967 -6.3967 -6.0711 -6.0711 -6.0557 -6.0557 1.2493 1.2493 1.5945 1.5945 2.0807 2.0807 2.2842 2.2842 2.7472 2.7472 2.7601 2.7601 2.8183 2.8183 2.9647 2.9647 3.2224 3.2224 3.2491 3.2491 3.8293 3.8293 3.8405 3.8405 3.8477 3.8477 4.1841 4.1841 4.2239 4.2239 4.3098 4.3098 4.3700 4.3700 4.5136 4.5136 4.5470 4.5470 4.6080 4.6080 4.9556 4.9556 4.9773 4.9773 5.0866 5.0866 5.1531 5.1531 5.4197 5.4197 6.0319 6.0319 6.0742 6.0742 7.8747 7.8747 8.4669 8.4669 8.6418 8.6418 8.7431 8.7431 8.7850 8.7850 10.5570 10.5570 11.5565 11.5565 k = 0.0000 0.4286-0.0000 ( 6884 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0726 -24.0726 -24.0711 -24.0711 -6.7517 -6.7517 -6.4145 -6.4145 -6.0711 -6.0711 -6.0557 -6.0557 1.2600 1.2600 1.6366 1.6366 2.0413 2.0413 2.3156 2.3156 2.7300 2.7300 2.7628 2.7628 2.8218 2.8218 2.9237 2.9237 3.2222 3.2222 3.2441 3.2441 3.8336 3.8336 3.8424 3.8424 3.8486 3.8486 4.1808 4.1808 4.2389 4.2389 4.3048 4.3048 4.3663 4.3663 4.5058 4.5058 4.5445 4.5445 4.5995 4.5995 4.9574 4.9574 4.9751 4.9751 5.0925 5.0925 5.1590 5.1590 5.3971 5.3971 6.0286 6.0286 6.0726 6.0726 7.8697 7.8697 8.4710 8.4710 8.6507 8.6507 8.7519 8.7519 8.7911 8.7911 10.6229 10.6229 11.5383 11.5383 k = 0.0000 0.4464-0.0000 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7373 -6.7373 -6.4300 -6.4300 -6.0710 -6.0710 -6.0557 -6.0557 1.2686 1.2686 1.6770 1.6770 2.0027 2.0027 2.3443 2.3443 2.7163 2.7163 2.7650 2.7650 2.8245 2.8245 2.8874 2.8874 3.2226 3.2226 3.2397 3.2397 3.8374 3.8374 3.8439 3.8439 3.8489 3.8489 4.1780 4.1780 4.2524 4.2524 4.3002 4.3002 4.3635 4.3635 4.4993 4.4993 4.5426 4.5426 4.5920 4.5920 4.9591 4.9591 4.9731 4.9731 5.0970 5.0970 5.1653 5.1653 5.3780 5.3780 6.0259 6.0259 6.0714 6.0714 7.8658 7.8658 8.4743 8.4743 8.6577 8.6577 8.7588 8.7588 8.7959 8.7959 10.6775 10.6775 11.5212 11.5212 k = 0.0000 0.4643-0.0000 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7259 -6.7259 -6.4421 -6.4421 -6.0710 -6.0710 -6.0557 -6.0557 1.2749 1.2749 1.7137 1.7137 1.9672 1.9672 2.3680 2.3680 2.7066 2.7066 2.7664 2.7664 2.8265 2.8265 2.8582 2.8582 3.2234 3.2234 3.2359 3.2359 3.8407 3.8407 3.8451 3.8451 3.8487 3.8487 4.1759 4.1759 4.2636 4.2636 4.2957 4.2957 4.3616 4.3616 4.4944 4.4944 4.5412 4.5412 4.5862 4.5862 4.9608 4.9608 4.9713 4.9713 5.1001 5.1001 5.1711 5.1711 5.3632 5.3632 6.0240 6.0240 6.0705 6.0705 7.8631 7.8631 8.4767 8.4767 8.6626 8.6626 8.7637 8.7637 8.7992 8.7992 10.7187 10.7187 11.5070 11.5070 k = 0.0000 0.4821-0.0000 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7184 -6.7184 -6.4500 -6.4500 -6.0710 -6.0710 -6.0557 -6.0557 1.2788 1.2788 1.7421 1.7421 1.9395 1.9395 2.3838 2.3838 2.7009 2.7009 2.7671 2.7671 2.8278 2.8278 2.8388 2.8388 3.2245 3.2245 3.2331 3.2331 3.8432 3.8432 3.8459 3.8459 3.8479 3.8479 4.1747 4.1747 4.2721 4.2721 4.2914 4.2914 4.3606 4.3606 4.4914 4.4914 4.5404 4.5404 4.5825 4.5825 4.9622 4.9622 4.9699 4.9699 5.1020 5.1020 5.1754 5.1754 5.3536 5.3536 6.0229 6.0229 6.0699 6.0699 7.8614 7.8614 8.4781 8.4781 8.6656 8.6656 8.7667 8.7667 8.8012 8.8012 10.7445 10.7445 11.4975 11.4975 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7159 -6.7159 -6.4527 -6.4527 -6.0710 -6.0710 -6.0557 -6.0557 1.2801 1.2801 1.7536 1.7536 1.9283 1.9283 2.3894 2.3894 2.6990 2.6990 2.7673 2.7673 2.8285 2.8285 2.8318 2.8318 3.2251 3.2251 3.2320 3.2320 3.8443 3.8443 3.8468 3.8468 3.8469 3.8469 4.1743 4.1743 4.2760 4.2760 4.2891 4.2891 4.3603 4.3603 4.4904 4.4904 4.5402 4.5402 4.5812 4.5812 4.9628 4.9628 4.9693 4.9693 5.1026 5.1026 5.1769 5.1769 5.3503 5.3503 6.0225 6.0225 6.0697 6.0697 7.8609 7.8609 8.4786 8.4786 8.6666 8.6666 8.7677 8.7677 8.8019 8.8019 10.7533 10.7533 11.4941 11.4941 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7159 -6.7159 -6.4527 -6.4527 -6.0710 -6.0710 -6.0557 -6.0557 1.2801 1.2801 1.7536 1.7536 1.9283 1.9283 2.3894 2.3894 2.6990 2.6990 2.7673 2.7673 2.8285 2.8285 2.8318 2.8318 3.2251 3.2251 3.2320 3.2320 3.8443 3.8443 3.8468 3.8468 3.8469 3.8469 4.1743 4.1743 4.2760 4.2760 4.2891 4.2891 4.3603 4.3603 4.4904 4.4904 4.5402 4.5402 4.5812 4.5812 4.9628 4.9628 4.9693 4.9693 5.1026 5.1026 5.1769 5.1769 5.3503 5.3503 6.0225 6.0225 6.0697 6.0697 7.8609 7.8609 8.4786 8.4786 8.6666 8.6666 8.7677 8.7677 8.8019 8.8019 10.7533 10.7533 11.4941 11.4941 k = 0.0179 0.5000-0.0000 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7154 -6.7154 -6.4527 -6.4521 -6.0718 -6.0709 -6.0561 -6.0560 1.2797 1.2821 1.7534 1.7539 1.9277 1.9284 2.3875 2.3915 2.6965 2.7015 2.7671 2.7673 2.8275 2.8293 2.8302 2.8332 3.2239 3.2250 3.2317 3.2320 3.8343 3.8344 3.8440 3.8457 3.8558 3.8570 4.1727 4.1748 4.2725 4.2777 4.2824 4.2948 4.3524 4.3722 4.4854 4.4928 4.5323 4.5539 4.5780 4.5859 4.9509 4.9628 4.9652 4.9776 5.1016 5.1086 5.1741 5.1814 5.3478 5.3546 6.0203 6.0223 6.0672 6.0701 7.8615 7.8638 8.4798 8.4809 8.6515 8.6770 8.7569 8.7748 8.8027 8.8079 10.7519 10.7580 11.4960 11.4982 k = 0.0357 0.5000-0.0000 ( 6874 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7139 -6.7138 -6.4522 -6.4510 -6.0733 -6.0717 -6.0572 -6.0571 1.2809 1.2857 1.7533 1.7542 1.9266 1.9281 2.3858 2.3938 2.6941 2.7040 2.7666 2.7670 2.8263 2.8285 2.8297 2.8346 3.2213 3.2241 3.2309 3.2320 3.8223 3.8231 3.8375 3.8404 3.8660 3.8676 4.1704 4.1744 4.2676 4.2724 4.2820 4.2979 4.3492 4.3866 4.4764 4.4960 4.5307 4.5670 4.5798 4.5925 4.9312 4.9602 4.9644 4.9788 5.1071 5.1162 5.1737 5.1881 5.3469 5.3606 6.0159 6.0198 6.0625 6.0683 7.8658 7.8704 8.4847 8.4867 8.6347 8.6788 8.7504 8.7718 8.8062 8.8241 10.7539 10.7660 11.5038 11.5082 k = 0.0536 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7114 -6.7113 -6.4512 -6.4493 -6.0756 -6.0732 -6.0591 -6.0590 1.2837 1.2908 1.7532 1.7546 1.9251 1.9274 2.3843 2.3964 2.6918 2.7065 2.7658 2.7665 2.8248 2.8269 2.8300 2.8359 3.2172 3.2227 3.2293 3.2321 3.8094 3.8115 3.8279 3.8312 3.8760 3.8778 4.1675 4.1731 4.2616 4.2652 4.2841 4.2990 4.3493 4.4021 4.4652 4.5020 4.5330 4.5679 4.5965 4.6017 4.9095 4.9543 4.9634 4.9749 5.1151 5.1222 5.1783 5.1978 5.3478 5.3685 6.0094 6.0152 6.0558 6.0643 7.8735 7.8805 8.4930 8.4955 8.6179 8.6716 8.7479 8.7624 8.8134 8.8454 10.7593 10.7772 11.5175 11.5240 k = 0.0714 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0712 -24.0712 -6.7080 -6.7078 -6.4495 -6.4471 -6.0787 -6.0756 -6.0616 -6.0616 1.2881 1.2975 1.7531 1.7550 1.9231 1.9262 2.3832 2.3992 2.6894 2.7090 2.7647 2.7657 2.8231 2.8253 2.8300 2.8372 3.2119 3.2207 3.2269 3.2321 3.7953 3.7993 3.8157 3.8182 3.8857 3.8878 4.1646 4.1709 4.2552 4.2590 4.2865 4.2993 4.3504 4.4170 4.4541 4.5111 4.5367 4.5655 4.6138 4.6182 4.8871 4.9435 4.9621 4.9702 5.1195 5.1249 5.1907 5.2104 5.3508 5.3785 6.0009 6.0085 6.0474 6.0584 7.8848 7.8941 8.5044 8.5068 8.6022 8.6598 8.7446 8.7493 8.8256 8.8686 10.7678 10.7916 11.5371 11.5456 k = 0.0893 0.5000-0.0000 ( 6866 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0712 -24.0712 -6.7036 -6.7034 -6.4474 -6.4443 -6.0825 -6.0789 -6.0649 -6.0647 1.2939 1.3057 1.7531 1.7554 1.9205 1.9245 2.3826 2.4025 2.6871 2.7115 2.7632 2.7647 2.8214 2.8240 2.8299 2.8385 3.2054 3.2181 3.2238 3.2319 3.7798 3.7865 3.8017 3.8020 3.8952 3.8974 4.1618 4.1680 4.2495 4.2540 4.2892 4.2997 4.3512 4.4286 4.4459 4.5225 4.5412 4.5629 4.6285 4.6416 4.8648 4.9286 4.9605 4.9662 5.1184 5.1241 5.2096 5.2252 5.3566 5.3906 5.9905 6.0000 6.0376 6.0508 7.8993 7.9111 8.5177 8.5197 8.5890 8.6468 8.7333 8.7382 8.8421 8.8924 10.7795 10.8089 11.5624 11.5726 k = 0.1071 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0728 -24.0728 -24.0712 -24.0712 -6.6982 -6.6980 -6.4447 -6.4410 -6.0871 -6.0832 -6.0689 -6.0683 1.3011 1.3153 1.7531 1.7558 1.9173 1.9222 2.3825 2.4063 2.6848 2.7138 2.7614 2.7635 2.8196 2.8230 2.8298 2.8399 3.1978 3.2143 3.2206 3.2316 3.7625 3.7727 3.7833 3.7866 3.9045 3.9067 4.1596 4.1645 4.2449 4.2501 4.2922 4.3002 4.3515 4.4279 4.4482 4.5335 4.5470 4.5623 4.6453 4.6658 4.8430 4.9113 4.9588 4.9627 5.1135 5.1204 5.2301 5.2404 5.3665 5.4053 5.9785 5.9898 6.0269 6.0421 7.9171 7.9313 8.5297 8.5329 8.5816 8.6344 8.7152 8.7302 8.8612 8.9163 10.7943 10.8290 11.5932 11.6048 k = 0.1250 0.5000-0.0000 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0713 -24.0713 -6.6919 -6.6916 -6.4415 -6.4372 -6.0926 -6.0884 -6.0734 -6.0723 1.3097 1.3261 1.7530 1.7562 1.9136 1.9195 2.3831 2.4107 2.6826 2.7159 2.7593 2.7621 2.8179 2.8225 2.8298 2.8415 3.1891 3.2089 3.2178 3.2311 3.7433 3.7570 3.7636 3.7709 3.9133 3.9157 4.1581 4.1609 4.2418 4.2473 4.2954 4.3010 4.3514 4.4205 4.4548 4.5386 4.5550 4.5679 4.6636 4.6903 4.8222 4.8930 4.9570 4.9591 5.1065 5.1144 5.2479 5.2546 5.3821 5.4228 5.9651 5.9780 6.0161 6.0327 7.9379 7.9546 8.5337 8.5445 8.5863 8.6231 8.6955 8.7233 8.8815 8.9400 10.8118 10.8518 11.6293 11.6416 k = 0.1429 0.5000-0.0000 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0713 -24.0713 -6.6847 -6.6844 -6.4378 -6.4330 -6.0989 -6.0947 -6.0785 -6.0767 1.3195 1.3382 1.7529 1.7565 1.9092 1.9162 2.3845 2.4159 2.6804 2.7176 2.7572 2.7605 2.8163 2.8225 2.8299 2.8432 3.1793 3.2021 3.2154 3.2303 3.7225 3.7365 3.7460 3.7547 3.9218 3.9242 4.1573 4.1575 4.2401 4.2455 4.2987 4.3018 4.3513 4.4130 4.4586 4.5368 4.5653 4.5798 4.6827 4.7146 4.8031 4.8745 4.9552 4.9553 5.0982 5.1065 5.2601 5.2665 5.4044 5.4430 5.9504 5.9644 6.0061 6.0236 7.9615 7.9806 8.5290 8.5524 8.6033 8.6122 8.6754 8.7211 8.9022 8.9631 10.8320 10.8769 11.6705 11.6821 k = 0.1607 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0714 -24.0714 -6.6766 -6.6763 -6.4336 -6.4282 -6.1060 -6.1019 -6.0840 -6.0816 1.3305 1.3513 1.7527 1.7568 1.9042 1.9123 2.3869 2.4220 2.6783 2.7188 2.7553 2.7590 2.8150 2.8230 2.8301 2.8451 3.1685 3.1939 3.2131 3.2295 3.7002 3.7130 3.7295 3.7380 3.9297 3.9323 4.1547 4.1574 4.2395 4.2448 4.3020 4.3029 4.3514 4.4063 4.4592 4.5318 4.5777 4.5932 4.7017 4.7369 4.7873 4.8566 4.9511 4.9536 5.0892 5.0972 5.2663 5.2753 5.4323 5.4655 5.9344 5.9489 5.9979 6.0157 7.9876 8.0094 8.5210 8.5558 8.5999 8.6237 8.6583 8.7267 8.9228 8.9855 10.8546 10.9040 11.7160 11.7243 k = 0.1786 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0714 -24.0714 -6.6677 -6.6673 -6.4289 -6.4230 -6.1140 -6.1100 -6.0900 -6.0868 1.3425 1.3654 1.7524 1.7569 1.8985 1.9077 2.3906 2.4292 2.6763 2.7194 2.7537 2.7576 2.8140 2.8242 2.8305 2.8474 3.1567 3.1846 3.2109 3.2284 3.6770 3.6884 3.7124 3.7206 3.9371 3.9399 4.1527 4.1581 4.2399 4.2450 4.3040 4.3053 4.3518 4.4004 4.4572 4.5254 4.5915 4.6053 4.7196 4.7505 4.7823 4.8403 4.9467 4.9522 5.0797 5.0867 5.2674 5.2806 5.4636 5.4896 5.9172 5.9318 5.9926 6.0100 8.0161 8.0404 8.5125 8.5557 8.5846 8.6241 8.6651 8.7410 8.9428 9.0069 10.8793 10.9329 11.7631 11.7647 k = 0.1964 0.5000-0.0000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0729 -24.0729 -24.0715 -24.0715 -6.6579 -6.6575 -6.4238 -6.4173 -6.1228 -6.1189 -6.0964 -6.0925 1.3554 1.3802 1.7519 1.7569 1.8920 1.9025 2.3956 2.4376 2.6745 2.7191 2.7529 2.7564 2.8132 2.8260 2.8311 2.8499 3.1440 3.1743 3.2088 3.2273 3.6533 3.6632 3.6943 3.7024 3.9438 3.9470 4.1518 4.1596 4.2410 4.2461 4.3054 4.3083 4.3526 4.3954 4.4534 4.5182 4.6059 4.6144 4.7342 4.7474 4.7968 4.8276 4.9421 4.9511 5.0700 5.0751 5.2643 5.2823 5.4959 5.5142 5.8988 5.9131 5.9909 6.0078 8.0467 8.0735 8.5036 8.5534 8.5669 8.6075 8.6926 8.7622 8.9622 9.0272 10.9057 10.9632 11.7884 11.8120 k = 0.2143 0.5000-0.0000 ( 6854 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0729 -24.0729 -24.0715 -24.0715 -6.6474 -6.6470 -6.4182 -6.4113 -6.1324 -6.1287 -6.1032 -6.0985 1.3691 1.3957 1.7512 1.7567 1.8848 1.8967 2.4021 2.4473 2.6730 2.7181 2.7530 2.7555 2.8127 2.8284 2.8317 2.8527 3.1303 3.1629 3.2069 3.2260 3.6292 3.6381 3.6752 3.6834 3.9499 3.9535 4.1522 4.1618 4.2427 4.2480 4.3072 4.3112 4.3539 4.3912 4.4486 4.5105 4.6188 4.6204 4.7422 4.7423 4.8172 4.8218 4.9375 4.9505 5.0603 5.0629 5.2580 5.2804 5.5274 5.5382 5.8793 5.8934 5.9936 6.0097 8.0790 8.1083 8.4941 8.5435 8.5547 8.5911 8.7240 8.7882 8.9806 9.0463 10.9336 10.9944 11.7921 11.8412 k = 0.2321 0.5000-0.0000 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0730 -24.0730 -24.0716 -24.0716 -6.6362 -6.6357 -6.4122 -6.4048 -6.1428 -6.1392 -6.1103 -6.1049 1.3835 1.4117 1.7503 1.7563 1.8770 1.8903 2.4103 2.4586 2.6718 2.7165 2.7539 2.7550 2.8125 2.8313 2.8324 2.8557 3.1157 3.1505 3.2051 3.2247 3.6051 3.6131 3.6551 3.6635 3.9553 3.9594 4.1539 4.1645 4.2447 4.2507 4.3092 4.3136 4.3557 4.3877 4.4433 4.5023 4.6176 4.6342 4.7412 4.7415 4.8253 4.8375 4.9330 4.9504 5.0501 5.0508 5.2489 5.2750 5.5565 5.5606 5.8591 5.8731 6.0012 6.0166 8.1127 8.1444 8.4833 8.5235 8.5523 8.5778 8.7568 8.8170 8.9979 9.0640 10.9624 11.0262 11.7778 11.8344 k = 0.2500 0.5000-0.0000 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0730 -24.0730 -24.0716 -24.0716 -6.6243 -6.6238 -6.4058 -6.3980 -6.1539 -6.1505 -6.1177 -6.1117 1.3983 1.4280 1.7492 1.7556 1.8685 1.8832 2.4204 2.4714 2.6710 2.7144 2.7550 2.7557 2.8126 2.8331 2.8348 2.8591 3.1002 3.1371 3.2034 3.2233 3.5812 3.5885 3.6341 3.6428 3.9600 3.9648 4.1567 4.1677 4.2467 4.2539 4.3116 4.3155 4.3579 4.3850 4.4380 4.4939 4.6112 4.6463 4.7343 4.7457 4.8356 4.8564 4.9290 4.9511 5.0371 5.0416 5.2374 5.2663 5.5807 5.5821 5.8385 5.8525 6.0139 6.0285 8.1474 8.1814 8.4708 8.5026 8.5517 8.5688 8.7904 8.8473 9.0141 9.0803 10.9918 11.0580 11.7511 11.8064 k = 0.2679 0.5000-0.0000 ( 6850 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0730 -24.0730 -24.0717 -24.0717 -6.6118 -6.6112 -6.3991 -6.3909 -6.1656 -6.1624 -6.1253 -6.1188 1.4136 1.4445 1.7479 1.7547 1.8594 1.8755 2.4324 2.4858 2.6708 2.7122 2.7557 2.7581 2.8128 2.8337 2.8387 2.8626 3.0839 3.1229 3.2019 3.2219 3.5577 3.5646 3.6121 3.6214 3.9642 3.9696 4.1607 4.1715 4.2487 4.2573 4.3144 4.3168 4.3605 4.3831 4.4330 4.4855 4.6013 4.6548 4.7272 4.7537 4.8481 4.8732 4.9260 4.9526 5.0241 5.0327 5.2238 5.2546 5.5980 5.6037 5.8178 5.8320 6.0317 6.0453 8.1826 8.2188 8.4569 8.4823 8.5525 8.5642 8.8241 8.8783 9.0291 9.0950 11.0213 11.0892 11.7151 11.7672 k = 0.2857 0.5000-0.0000 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0731 -24.0731 -24.0717 -24.0717 -6.5987 -6.5981 -6.3921 -6.3836 -6.1779 -6.1748 -6.1332 -6.1262 1.4292 1.4610 1.7463 1.7535 1.8498 1.8673 2.4465 2.5019 2.6712 2.7101 2.7569 2.7611 2.8132 2.8342 2.8429 2.8663 3.0665 3.1076 3.2007 3.2204 3.5347 3.5415 3.5894 3.5993 3.9677 3.9738 4.1656 4.1757 4.2505 4.2608 4.3173 4.3175 4.3636 4.3821 4.4287 4.4771 4.5892 4.6565 4.7254 4.7641 4.8597 4.8875 4.9248 4.9548 5.0115 5.0243 5.2085 5.2401 5.6126 5.6210 5.7974 5.8119 6.0538 6.0662 8.2178 8.2558 8.4424 8.4631 8.5545 8.5633 8.8574 8.9093 9.0427 9.1080 11.0503 11.1193 11.6723 11.7203 k = 0.3036 0.5000-0.0000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0731 -24.0731 -24.0717 -24.0717 -6.5851 -6.5845 -6.3848 -6.3760 -6.1908 -6.1878 -6.1413 -6.1338 1.4449 1.4773 1.7444 1.7520 1.8398 1.8587 2.4626 2.5196 2.6723 2.7082 2.7588 2.7646 2.8138 2.8346 2.8474 2.8700 3.0483 3.0913 3.1996 3.2190 3.5124 3.5193 3.5661 3.5769 3.9709 3.9776 4.1713 4.1803 4.2521 4.2640 4.3171 4.3208 4.3672 4.3822 4.4251 4.4689 4.5764 4.6503 4.7310 4.7758 4.8683 4.8992 4.9268 4.9574 5.0000 5.0164 5.1917 5.2235 5.6246 5.6344 5.7777 5.7925 6.0793 6.0902 8.2524 8.2917 8.4281 8.4457 8.5581 8.5658 8.8901 8.9395 9.0551 9.1194 11.0784 11.1476 11.6248 11.6683 k = 0.3214 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1544 -26.1544 -24.0732 -24.0732 -24.0718 -24.0718 -6.5712 -6.5706 -6.3774 -6.3683 -6.2040 -6.2011 -6.1494 -6.1417 1.4607 1.4933 1.7422 1.7500 1.8297 1.8497 2.4808 2.5387 2.6744 2.7064 2.7613 2.7685 2.8145 2.8347 2.8522 2.8738 3.0291 3.0741 3.1988 3.2176 3.4910 3.4984 3.5425 3.5542 3.9737 3.9808 4.1775 4.1853 4.2533 4.2666 4.3162 4.3240 4.3713 4.3835 4.4224 4.4612 4.5633 4.6387 4.7420 4.7884 4.8729 4.9084 4.9323 4.9586 4.9911 5.0089 5.1738 5.2049 5.6343 5.6445 5.7590 5.7742 6.1070 6.1163 8.2858 8.3254 8.4148 8.4304 8.5634 8.5709 8.9215 8.9685 9.0663 9.1291 11.1050 11.1735 11.5744 11.6133 k = 0.3393 0.5000-0.0000 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0733 -24.0732 -24.0718 -24.0718 -6.5569 -6.5563 -6.3697 -6.3605 -6.2176 -6.2148 -6.1576 -6.1497 1.4765 1.5090 1.7397 1.7476 1.8196 1.8405 2.5010 2.5589 2.6775 2.7050 2.7643 2.7727 2.8153 2.8345 2.8571 2.8775 3.0090 3.0558 3.1982 3.2163 3.4707 3.4787 3.5190 3.5318 3.9762 3.9836 4.1842 4.1906 4.2541 4.2683 4.3148 4.3269 4.3759 4.3861 4.4205 4.4542 4.5506 4.6247 4.7558 4.8013 4.8742 4.9156 4.9406 4.9558 4.9870 5.0018 5.1552 5.1849 5.6423 5.6519 5.7417 5.7572 6.1356 6.1433 8.3173 8.3550 8.4030 8.4186 8.5706 8.5783 8.9513 8.9956 9.0763 9.1371 11.1297 11.1964 11.5230 11.5575 k = 0.3571 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1544 -26.1544 -24.0733 -24.0733 -24.0718 -24.0718 -6.5425 -6.5419 -6.3621 -6.3527 -6.2314 -6.2286 -6.1658 -6.1578 1.4921 1.5240 1.7368 1.7444 1.8099 1.8313 2.5231 2.5799 2.6821 2.7037 2.7677 2.7769 2.8163 2.8339 2.8620 2.8810 2.9880 3.0365 3.1979 3.2150 3.4515 3.4605 3.4959 3.5099 3.9784 3.9859 4.1911 4.1962 4.2546 4.2689 4.3134 4.3293 4.3810 4.3897 4.4192 4.4481 4.5384 4.6096 4.7709 4.8142 4.8738 4.9214 4.9488 4.9501 4.9874 4.9951 5.1361 5.1639 5.6488 5.6569 5.7258 5.7417 6.1639 6.1701 8.3458 8.3756 8.3932 8.4141 8.5800 8.5878 8.9790 9.0203 9.0855 9.1434 11.1521 11.2158 11.4725 11.5025 k = 0.3750 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5283 -48.5283 -26.1545 -26.1545 -24.0733 -24.0733 -24.0718 -24.0718 -6.5281 -6.5274 -6.3545 -6.3451 -6.2452 -6.2424 -6.1738 -6.1658 1.5074 1.5383 1.7336 1.7405 1.8011 1.8222 2.5468 2.6007 2.6886 2.7027 2.7714 2.7811 2.8175 2.8328 2.8669 2.8843 2.9662 3.0161 3.1979 3.2137 3.4339 3.4440 3.4737 3.4889 3.9805 3.9878 4.1981 4.2021 4.2546 4.2682 4.3122 4.3308 4.3865 4.3942 4.4186 4.4432 4.5271 4.5942 4.7867 4.8270 4.8732 4.9263 4.9406 4.9598 4.9887 4.9892 5.1168 5.1425 5.6540 5.6602 5.7119 5.7280 6.1910 6.1958 8.3679 8.3797 8.3884 8.4235 8.5917 8.5991 9.0043 9.0419 9.0944 9.1482 11.1720 11.2312 11.4242 11.4500 k = 0.3929 0.5000-0.0000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0734 -24.0734 -24.0719 -24.0719 -6.5138 -6.5132 -6.3471 -6.3378 -6.2588 -6.2560 -6.1815 -6.1737 1.5224 1.5515 1.7301 1.7356 1.7934 1.8135 2.5719 2.6202 2.6982 2.7019 2.7752 2.7850 2.8191 2.8311 2.8717 2.8871 2.9439 2.9946 3.1982 3.2125 3.4180 3.4292 3.4530 3.4692 3.9824 3.9893 4.2049 4.2081 4.2543 4.2663 4.3115 4.3314 4.3921 4.3992 4.4186 4.4399 4.5168 4.5788 4.8025 4.8390 4.8733 4.9291 4.9347 4.9689 4.9826 4.9902 5.0979 5.1213 5.6581 5.6619 5.7000 5.7162 6.2159 6.2195 8.3716 8.3754 8.4005 8.4385 8.6054 8.6116 9.0268 9.0593 9.1036 9.1516 11.1892 11.2427 11.3798 11.4014 k = 0.4107 0.5000-0.0000 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0734 -24.0734 -24.0719 -24.0719 -6.5000 -6.4994 -6.3401 -6.3312 -6.2718 -6.2691 -6.1887 -6.1814 1.5367 1.5636 1.7261 1.7298 1.7874 1.8054 2.5977 2.6368 2.7014 2.7116 2.7791 2.7884 2.8210 2.8286 2.8762 2.8891 2.9214 2.9720 3.1987 3.2112 3.4040 3.4163 3.4345 3.4513 3.9842 3.9904 4.2116 4.2142 4.2535 4.2634 4.3115 4.3309 4.3972 4.4039 4.4194 4.4384 4.5078 4.5638 4.8174 4.8495 4.8752 4.9251 4.9375 4.9763 4.9772 4.9893 5.0796 5.1010 5.6609 5.6622 5.6906 5.7066 6.2380 6.2406 8.3675 8.3701 8.4182 8.4512 8.6202 8.6247 9.0460 9.0720 9.1135 9.1538 11.2038 11.2503 11.3403 11.3580 k = 0.4286 0.5000-0.0000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4871 -6.4865 -6.3339 -6.3256 -6.2837 -6.2810 -6.1952 -6.1885 1.5503 1.5740 1.7218 1.7235 1.7830 1.7981 2.6235 2.6496 2.7016 2.7292 2.7828 2.7912 2.8234 2.8249 2.8803 2.8886 2.9013 2.9483 3.1995 3.2100 3.3923 3.4048 3.4191 3.4356 3.9858 3.9911 4.2181 4.2202 4.2521 4.2597 4.3121 4.3295 4.4016 4.4077 4.4215 4.4388 4.5005 4.5493 4.8304 4.8574 4.8802 4.9222 4.9426 4.9706 4.9835 4.9857 5.0627 5.0824 5.6615 5.6622 5.6842 5.6991 6.2568 6.2585 8.3637 8.3657 8.4336 8.4603 8.6348 8.6376 9.0618 9.0805 9.1240 9.1551 11.2160 11.2544 11.3068 11.3207 k = 0.4464 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4755 -6.4751 -6.3290 -6.3219 -6.2934 -6.2910 -6.2005 -6.1950 1.5627 1.5822 1.7174 1.7174 1.7803 1.7919 2.6474 2.6589 2.7040 2.7491 2.7862 2.7930 2.8199 2.8264 2.8754 2.8838 2.8950 2.9238 3.2005 3.2086 3.3832 3.3945 3.4079 3.4223 3.9873 3.9914 4.2243 4.2260 4.2503 4.2554 4.3131 4.3274 4.4048 4.4097 4.4253 4.4404 4.4954 4.5355 4.8403 4.8616 4.8894 4.9232 4.9485 4.9646 4.9788 4.9876 5.0484 5.0664 5.6601 5.6614 5.6812 5.6935 6.2718 6.2729 8.3609 8.3623 8.4460 8.4660 8.6477 8.6491 9.0738 9.0857 9.1337 9.1556 11.2261 11.2554 11.2803 11.2904 k = 0.4643 0.5000-0.0000 ( 6870 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4661 -6.4658 -6.3260 -6.3210 -6.2995 -6.2980 -6.2044 -6.2003 1.5734 1.5876 1.7123 1.7133 1.7790 1.7868 2.6650 2.6657 2.7121 2.7654 2.7892 2.7940 2.8161 2.8299 2.8594 2.8854 2.8947 2.8999 3.2017 3.2073 3.3771 3.3853 3.4014 3.4119 3.9886 3.9914 4.2301 4.2314 4.2478 4.2508 4.3148 4.3248 4.4070 4.4104 4.4301 4.4418 4.4935 4.5227 4.8472 4.8620 4.9026 4.9277 4.9550 4.9586 4.9691 4.9877 5.0388 5.0537 5.6585 5.6596 5.6810 5.6894 6.2827 6.2833 8.3591 8.3600 8.4555 8.4689 8.6578 8.6583 9.0822 9.0888 9.1418 9.1555 11.2345 11.2537 11.2618 11.2678 k = 0.4821 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4598 -6.4596 -6.3251 -6.3228 -6.3018 -6.3013 -6.2064 -6.2043 1.5820 1.5894 1.7092 1.7101 1.7791 1.7830 2.6704 2.6724 2.7288 2.7652 2.7917 2.7941 2.8242 2.8341 2.8479 2.8701 2.8921 2.8942 3.2030 3.2058 3.3742 3.3784 3.3990 3.4044 3.9897 3.9911 4.2357 4.2364 4.2446 4.2460 4.3168 4.3220 4.4085 4.4102 4.4349 4.4415 4.4957 4.5113 4.8523 4.8598 4.9176 4.9331 4.9527 4.9543 4.9657 4.9826 5.0357 5.0443 5.6574 5.6579 5.6821 5.6864 6.2893 6.2896 8.3581 8.3585 8.4625 8.4691 8.6642 8.6643 9.0873 9.0901 9.1479 9.1544 11.2414 11.2486 11.2530 11.2534 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0719 -24.0719 -6.4575 -6.4575 -6.3245 -6.3245 -6.3022 -6.3022 -6.2064 -6.2064 1.5875 1.5875 1.7085 1.7085 1.7804 1.7804 2.6730 2.6730 2.7492 2.7492 2.7934 2.7934 2.8389 2.8389 2.8465 2.8465 2.8932 2.8932 3.2044 3.2044 3.3746 3.3746 3.4000 3.4000 3.9905 3.9905 4.2408 4.2408 4.2410 4.2410 4.3193 4.3193 4.4096 4.4096 4.4390 4.4390 4.5020 4.5020 4.8564 4.8564 4.9312 4.9312 4.9486 4.9486 4.9741 4.9741 5.0381 5.0381 5.6571 5.6571 5.6840 5.6840 6.2917 6.2917 8.3579 8.3579 8.4670 8.4670 8.6663 8.6663 9.0898 9.0898 9.1520 9.1520 11.2458 11.2458 11.2488 11.2488 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0719 -24.0719 -6.4575 -6.4575 -6.3245 -6.3245 -6.3022 -6.3022 -6.2064 -6.2064 1.5875 1.5875 1.7085 1.7085 1.7804 1.7804 2.6730 2.6730 2.7492 2.7492 2.7934 2.7934 2.8389 2.8389 2.8465 2.8465 2.8932 2.8932 3.2044 3.2044 3.3746 3.3746 3.4000 3.4000 3.9905 3.9905 4.2408 4.2408 4.2410 4.2410 4.3193 4.3193 4.4096 4.4096 4.4390 4.4390 4.5020 4.5020 4.8564 4.8564 4.9312 4.9312 4.9486 4.9486 4.9741 4.9741 5.0381 5.0381 5.6571 5.6571 5.6840 5.6840 6.2917 6.2917 8.3579 8.3579 8.4670 8.4670 8.6663 8.6663 9.0898 9.0898 9.1520 9.1520 11.2458 11.2458 11.2488 11.2488 k = 0.4875 0.4875-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4598 -6.4596 -6.3249 -6.3228 -6.3019 -6.3015 -6.2064 -6.2043 1.5821 1.5894 1.7090 1.7102 1.7791 1.7831 2.6699 2.6730 2.7289 2.7650 2.7918 2.7941 2.8231 2.8391 2.8443 2.8695 2.8917 2.8950 3.2030 3.2058 3.3742 3.3783 3.3989 3.4044 3.9897 3.9911 4.2341 4.2403 4.2412 4.2471 4.3168 4.3220 4.4086 4.4102 4.4349 4.4416 4.4956 4.5113 4.8523 4.8598 4.9176 4.9337 4.9511 4.9553 4.9658 4.9825 5.0357 5.0442 5.6574 5.6579 5.6822 5.6863 6.2894 6.2897 8.3581 8.3585 8.4625 8.4691 8.6642 8.6643 9.0873 9.0901 9.1482 9.1542 11.2404 11.2456 11.2530 11.2572 k = 0.4750 0.4750-0.0000 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4661 -6.4659 -6.3239 -6.3200 -6.3006 -6.2999 -6.2044 -6.2003 1.5738 1.5877 1.7101 1.7139 1.7793 1.7877 2.6613 2.6704 2.7107 2.7641 2.7896 2.7936 2.8158 2.8404 2.8523 2.8830 2.8895 2.9065 3.2016 3.2074 3.3767 3.3847 3.4014 3.4122 3.9886 3.9914 4.2270 4.2393 4.2413 4.2527 4.3147 4.3248 4.4072 4.4105 4.4295 4.4427 4.4924 4.5232 4.8473 4.8616 4.9029 4.9297 4.9550 4.9556 4.9701 4.9878 5.0388 5.0536 5.6588 5.6597 5.6808 5.6892 6.2829 6.2836 8.3590 8.3599 8.4559 8.4689 8.6581 8.6582 9.0823 9.0888 9.1432 9.1544 11.2271 11.2403 11.2692 11.2807 k = 0.4625 0.4625-0.0000 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4761 -6.4758 -6.3218 -6.3166 -6.2984 -6.2972 -6.2006 -6.1947 1.5636 1.5827 1.7099 1.7174 1.7826 1.7955 2.6446 2.6640 2.6989 2.7467 2.7867 2.7927 2.8211 2.8431 2.8648 2.8824 2.8889 2.9308 3.2003 3.2090 3.3812 3.3927 3.4080 3.4238 3.9873 3.9914 4.2197 4.2382 4.2410 4.2573 4.3129 4.3273 4.4055 4.4105 4.4234 4.4425 4.4920 4.5373 4.8410 4.8586 4.8932 4.9259 4.9480 4.9599 4.9801 4.9880 5.0483 5.0662 5.6611 5.6623 5.6800 5.6924 6.2725 6.2735 8.3606 8.3619 8.4472 8.4664 8.6481 8.6483 9.0741 9.0858 9.1378 9.1525 11.2076 11.2276 11.2989 11.3171 k = 0.4500 0.4500-0.0000 ( 6868 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0735 -24.0735 -24.0719 -24.0719 -6.4889 -6.4888 -6.3188 -6.3127 -6.2955 -6.2937 -6.1951 -6.1878 1.5522 1.5752 1.7068 1.7179 1.7909 1.8072 2.6209 2.6515 2.6927 2.7284 2.7834 2.7912 2.8275 2.8470 2.8714 2.8787 2.8995 2.9571 3.1990 3.2107 3.3866 3.4015 3.4191 3.4393 3.9858 3.9911 4.2122 4.2369 4.2405 4.2610 4.3112 4.3292 4.4038 4.4101 4.4171 4.4413 4.4943 4.5529 4.8332 4.8475 4.8922 4.9240 4.9415 4.9640 4.9842 4.9871 5.0626 5.0821 5.6643 5.6657 5.6796 5.6959 6.2584 6.2600 8.3630 8.3645 8.4367 8.4617 8.6347 8.6351 9.0624 9.0811 9.1326 9.1485 11.1822 11.2082 11.3405 11.3653 k = 0.4375 0.4375-0.0000 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0734 -24.0734 -24.0719 -24.0719 -6.5042 -6.5041 -6.3150 -6.3085 -6.2919 -6.2895 -6.1884 -6.1800 1.5398 1.5659 1.7002 1.7137 1.8052 1.8230 2.5936 2.6309 2.6893 2.7158 2.7796 2.7891 2.8331 2.8521 2.8695 2.8742 2.9219 2.9835 3.1979 3.2127 3.3926 3.4109 3.4345 3.4579 3.9842 3.9903 4.2048 4.2356 4.2398 4.2638 4.3096 4.3301 4.4023 4.4096 4.4110 4.4394 4.4994 4.5698 4.8238 4.8322 4.8966 4.9239 4.9360 4.9679 4.9782 4.9910 5.0796 5.1006 5.6684 5.6698 5.6796 5.6996 6.2414 6.2436 8.3658 8.3673 8.4247 8.4550 8.6185 8.6193 9.0473 9.0746 9.1275 9.1428 11.1511 11.1821 11.3926 11.4241 k = 0.4250 0.4250-0.0000 ( 6868 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0734 -24.0734 -24.0719 -24.0719 -6.5215 -6.5212 -6.3106 -6.3038 -6.2876 -6.2847 -6.1808 -6.1715 1.5268 1.5552 1.6904 1.7052 1.8245 1.8423 2.5643 2.6034 2.6874 2.7092 2.7755 2.7865 2.8379 2.8581 2.8665 2.8699 2.9481 3.0097 3.1969 3.2150 3.3993 3.4207 3.4530 3.4789 3.9823 3.9892 4.1975 4.2342 4.2389 4.2658 4.3080 4.3294 4.4007 4.4057 4.4088 4.4372 4.5070 4.5877 4.8131 4.8157 4.9032 4.9238 4.9334 4.9700 4.9728 4.9922 5.0980 5.1207 5.6731 5.6745 5.6798 5.7032 6.2219 6.2251 8.3691 8.3696 8.4123 8.4463 8.6001 8.6013 9.0293 9.0659 9.1222 9.1356 11.1144 11.1496 11.4533 11.4917 k = 0.4125 0.4125-0.0000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0733 -24.0733 -24.0719 -24.0718 -6.5402 -6.5398 -6.3057 -6.2988 -6.2828 -6.2794 -6.1726 -6.1626 1.5131 1.5433 1.6778 1.6932 1.8475 1.8645 2.5337 2.5718 2.6869 2.7065 2.7713 2.7835 2.8412 2.8621 2.8655 2.8690 2.9757 3.0358 3.1962 3.2178 3.4067 3.4310 3.4739 3.5014 3.9803 3.9876 4.1902 4.2330 4.2380 4.2671 4.3062 4.3272 4.3971 4.4034 4.4078 4.4349 4.5171 4.6061 4.7993 4.8017 4.9106 4.9203 4.9364 4.9624 4.9766 4.9915 5.1172 5.1419 5.6786 5.6796 5.6800 5.7065 6.2010 6.2053 8.3689 8.3724 8.4020 8.4362 8.5800 8.5819 9.0089 9.0551 9.1165 9.1273 11.0723 11.1109 11.5205 11.5662 k = 0.4000 0.4000-0.0000 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0733 -24.0733 -24.0718 -24.0718 -6.5601 -6.5595 -6.3002 -6.2933 -6.2774 -6.2737 -6.1641 -6.1537 1.4987 1.5301 1.6625 1.6784 1.8733 1.8891 2.5023 2.5380 2.6879 2.7062 2.7668 2.7805 2.8416 2.8595 2.8685 2.8764 3.0040 3.0616 3.1958 3.2209 3.4147 3.4417 3.4963 3.5249 3.9782 3.9855 4.1830 4.2319 4.2372 4.2677 4.3039 4.3234 4.3919 4.4038 4.4066 4.4330 4.5294 4.6249 4.7834 4.7899 4.9155 4.9179 4.9425 4.9538 4.9816 4.9894 5.1367 5.1633 5.6793 5.6846 5.6852 5.7094 6.1795 6.1853 8.3611 8.3750 8.3981 8.4251 8.5590 8.5618 8.9867 9.0420 9.1098 9.1179 11.0251 11.0662 11.5917 11.6450 k = 0.3875 0.3875-0.0000 ( 6854 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0732 -24.0732 -24.0718 -24.0718 -6.5808 -6.5801 -6.2942 -6.2873 -6.2715 -6.2675 -6.1555 -6.1449 1.4836 1.5158 1.6451 1.6612 1.9013 1.9159 2.4704 2.5030 2.6906 2.7075 2.7624 2.7778 2.8396 2.8559 2.8752 2.8864 3.0326 3.0873 3.1959 3.2246 3.4234 3.4528 3.5196 3.5487 3.9759 3.9828 4.1760 4.2312 4.2365 4.2679 4.3011 4.3181 4.3869 4.4053 4.4053 4.4317 4.5436 4.6437 4.7685 4.7780 4.9104 4.9238 4.9455 4.9501 4.9863 4.9877 5.1564 5.1847 5.6772 5.6880 5.6929 5.7129 6.1585 6.1660 8.3468 8.3757 8.4002 8.4146 8.5376 8.5417 8.9632 9.0266 9.1018 9.1074 10.9730 11.0158 11.6639 11.7251 k = 0.3750 0.3750-0.0000 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0732 -24.0732 -24.0718 -24.0718 -6.6022 -6.6014 -6.2878 -6.2808 -6.2651 -6.2609 -6.1471 -6.1362 1.4677 1.5003 1.6255 1.6418 1.9311 1.9443 2.4381 2.4676 2.6953 2.7098 2.7579 2.7756 2.8368 2.8526 2.8844 2.8978 3.0613 3.1128 3.1964 3.2290 3.4325 3.4640 3.5434 3.5726 3.9734 3.9797 4.1691 4.2307 4.2359 4.2676 4.2972 4.3115 4.3825 4.4039 4.4077 4.4314 4.5592 4.6619 4.7548 4.7661 4.9053 4.9252 4.9402 4.9576 4.9833 4.9951 5.1760 5.2056 5.6727 5.6875 5.7021 5.7187 6.1391 6.1487 8.3293 8.3716 8.4047 8.4071 8.5165 8.5225 8.9386 9.0092 9.0923 9.0957 10.9164 10.9600 11.7337 11.8030 k = 0.3625 0.3625-0.0000 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0731 -24.0731 -24.0718 -24.0718 -6.6241 -6.6233 -6.2809 -6.2739 -6.2582 -6.2539 -6.1389 -6.1280 1.4509 1.4835 1.6042 1.6205 1.9624 1.9744 2.4056 2.4320 2.7022 2.7125 2.7535 2.7746 2.8339 2.8496 2.8953 2.9105 3.0898 3.1379 3.1979 3.2342 3.4421 3.4754 3.5672 3.5961 3.9707 3.9760 4.1626 4.2306 4.2355 4.2671 4.2923 4.3040 4.3788 4.4029 4.4110 4.4319 4.5759 4.6786 4.7433 4.7545 4.9002 4.9185 4.9413 4.9626 4.9830 5.0038 5.1957 5.2260 5.6650 5.6817 5.7132 5.7278 6.1222 6.1341 8.3107 8.3615 8.4033 8.4095 8.4965 8.5052 8.9133 8.9900 9.0812 9.0828 10.8554 10.8993 11.7964 11.8731 k = 0.3500 0.3500-0.0000 ( 6852 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0730 -24.0730 -24.0717 -24.0717 -6.6463 -6.6455 -6.2735 -6.2665 -6.2509 -6.2465 -6.1311 -6.1202 1.4332 1.4654 1.5811 1.5974 1.9949 2.0057 2.3731 2.3966 2.7113 2.7150 2.7493 2.7753 2.8316 2.8470 2.9075 2.9243 3.1177 3.1617 3.2010 3.2406 3.4519 3.4868 3.5907 3.6190 3.9678 3.9718 4.1563 4.2305 4.2353 4.2664 4.2862 4.2958 4.3759 4.4024 4.4150 4.4334 4.5934 4.6910 4.7367 4.7433 4.8949 4.9084 4.9443 4.9618 4.9883 5.0135 5.2155 5.2460 5.6537 5.6707 5.7263 5.7397 6.1087 6.1231 8.2915 8.3473 8.4003 8.4128 8.4793 8.4913 8.8875 8.9691 9.0681 9.0683 10.7906 10.8342 11.8437 11.8996 k = 0.3375 0.3375-0.0000 ( 6850 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0729 -24.0729 -24.0717 -24.0717 -6.6688 -6.6679 -6.2658 -6.2587 -6.2432 -6.2387 -6.1238 -6.1128 1.4146 1.4461 1.5566 1.5728 2.0284 2.0380 2.3409 2.3616 2.7166 2.7223 2.7455 2.7778 2.8305 2.8448 2.9208 2.9393 3.1444 3.1811 3.2091 3.2488 3.4619 3.4981 3.6136 3.6410 3.9647 3.9670 4.1506 4.2298 4.2350 4.2657 4.2790 4.2877 4.3740 4.4027 4.4198 4.4359 4.6111 4.6937 4.7325 4.7401 4.8894 4.8973 4.9471 4.9577 4.9969 5.0235 5.2358 5.2656 5.6383 5.6551 5.7414 5.7539 6.0989 6.1158 8.2724 8.3313 8.3949 8.4117 8.4676 8.4824 8.8611 8.9467 9.0522 9.0531 10.7222 10.7650 11.8635 11.8962 k = 0.3250 0.3250-0.0000 ( 6841 PWs) bands (ev): -48.5281 -48.5281 -26.1542 -26.1542 -24.0728 -24.0728 -24.0717 -24.0717 -6.6913 -6.6905 -6.2576 -6.2505 -6.2351 -6.2306 -6.1169 -6.1060 1.3950 1.4256 1.5307 1.5467 2.0626 2.0712 2.3091 2.3271 2.7170 2.7327 2.7445 2.7814 2.8317 2.8433 2.9352 2.9552 3.1689 3.1914 3.2269 3.2597 3.4719 3.5093 3.6357 3.6620 3.9614 3.9619 4.1456 4.2277 4.2342 4.2653 4.2715 4.2809 4.3729 4.4040 4.4255 4.4392 4.6288 4.6880 4.7224 4.7523 4.8834 4.8857 4.9495 4.9528 5.0062 5.0333 5.2570 5.2853 5.6191 5.6352 5.7587 5.7700 6.0931 6.1124 8.2536 8.3145 8.3858 8.4036 8.4640 8.4789 8.8343 8.9229 9.0343 9.0361 10.6505 10.6922 11.8667 11.8915 k = 0.3125 0.3125-0.0000 ( 6847 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0728 -24.0728 -24.0716 -24.0716 -6.7138 -6.7130 -6.2492 -6.2420 -6.2266 -6.2223 -6.1105 -6.0998 1.3745 1.4041 1.5037 1.5195 2.0971 2.1049 2.2779 2.2934 2.7162 2.7339 2.7539 2.7845 2.8367 2.8432 2.9506 2.9721 3.1900 3.1965 3.2505 3.2743 3.4818 3.5201 3.6567 3.6818 3.9563 3.9577 4.1414 4.2226 4.2314 4.2647 4.2655 4.2765 4.3726 4.4062 4.4319 4.4432 4.6458 4.6793 4.7132 4.7674 4.8739 4.8767 4.9482 4.9517 5.0151 5.0422 5.2794 5.3054 5.5963 5.6119 5.7778 5.7880 6.0909 6.1122 8.2354 8.2976 8.3735 8.3902 8.4667 8.4798 8.8072 8.8979 9.0146 9.0171 10.5760 10.6162 11.8662 11.8871 k = 0.3000 0.3000-0.0000 ( 6857 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0727 -24.0727 -24.0716 -24.0716 -6.7361 -6.7354 -6.2404 -6.2332 -6.2179 -6.2136 -6.1046 -6.0941 1.3533 1.3815 1.4757 1.4912 2.1313 2.1389 2.2480 2.2606 2.7145 2.7308 2.7674 2.7857 2.8455 2.8465 2.9667 2.9899 3.2004 3.2069 3.2759 3.2935 3.4917 3.5306 3.6765 3.7002 3.9504 3.9536 4.1384 4.2138 4.2251 4.2606 4.2672 4.2749 4.3730 4.4094 4.4391 4.4481 4.6612 4.6701 4.7058 4.7830 4.8620 4.8691 4.9444 4.9537 5.0229 5.0497 5.3036 5.3266 5.5707 5.5860 5.7987 5.8074 6.0918 6.1148 8.2182 8.2810 8.3597 8.3748 8.4724 8.4835 8.7797 8.8718 8.9931 8.9960 10.4989 10.5374 11.8653 11.8832 k = 0.2875 0.2875-0.0000 ( 6853 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0726 -24.0726 -24.0716 -24.0716 -6.7583 -6.7576 -6.2314 -6.2242 -6.2089 -6.2047 -6.0992 -6.0889 1.3314 1.3582 1.4470 1.4620 2.1627 2.1721 2.2216 2.2296 2.7124 2.7272 2.7790 2.7846 2.8524 2.8610 2.9837 3.0083 3.2042 3.2199 3.3019 3.3168 3.5014 3.5408 3.6948 3.7172 3.9443 3.9490 4.1366 4.2018 4.2149 4.2597 4.2704 4.2757 4.3740 4.4133 4.4472 4.4538 4.6612 4.6720 4.7030 4.7975 4.8510 4.8608 4.9418 4.9556 5.0295 5.0557 5.3298 5.3493 5.5430 5.5582 5.8210 5.8282 6.0952 6.1195 8.2019 8.2649 8.3453 8.3591 8.4793 8.4887 8.7518 8.8447 8.9699 8.9731 10.4194 10.4561 11.8649 11.8801 k = 0.2750 0.2750-0.0000 ( 6853 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0725 -24.0725 -24.0716 -24.0716 -6.7801 -6.7795 -6.2222 -6.2149 -6.1998 -6.1957 -6.0943 -6.0843 1.3089 1.3342 1.4176 1.4322 2.1721 2.1881 2.2167 2.2180 2.7099 2.7237 2.7819 2.7860 2.8655 2.8790 3.0013 3.0274 3.2082 3.2301 3.3283 3.3430 3.5109 3.5506 3.7115 3.7326 3.9380 3.9440 4.1360 4.1875 4.2024 4.2612 4.2745 4.2791 4.3757 4.4179 4.4559 4.4603 4.6527 4.6735 4.7093 4.8086 4.8430 4.8517 4.9404 4.9576 5.0344 5.0600 5.3583 5.3739 5.5140 5.5293 5.8445 5.8499 6.1005 6.1257 8.1869 8.2497 8.3312 8.3440 8.4862 8.4945 8.7236 8.8166 8.9451 8.9484 10.3378 10.3727 11.8651 11.8777 k = 0.2625 0.2625-0.0000 ( 6861 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0724 -24.0724 -24.0715 -24.0715 -6.8016 -6.8010 -6.2128 -6.2055 -6.1904 -6.1865 -6.0900 -6.0802 1.2861 1.3097 1.3877 1.4020 2.1502 2.1627 2.2460 2.2462 2.7073 2.7202 2.7781 2.7884 2.8848 2.8995 3.0194 3.0469 3.2126 3.2386 3.3547 3.3709 3.5203 3.5599 3.7265 3.7462 3.9316 3.9383 4.1362 4.1716 4.1890 4.2642 4.2789 4.2849 4.3779 4.4229 4.4653 4.4676 4.6450 4.6689 4.7213 4.8098 4.8422 4.8443 4.9403 4.9596 5.0376 5.0626 5.3890 5.4008 5.4843 5.5000 5.8687 5.8724 6.1069 6.1328 8.1733 8.2355 8.3178 8.3298 8.4927 8.5002 8.6950 8.7878 8.9188 8.9221 10.2543 10.2872 11.8661 11.8761 k = 0.2500 0.2500-0.0000 ( 6849 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0723 -24.0723 -24.0715 -24.0715 -6.8225 -6.8220 -6.2033 -6.1961 -6.1810 -6.1773 -6.0860 -6.0766 1.2630 1.2851 1.3577 1.3714 2.1236 2.1338 2.2795 2.2795 2.7048 2.7168 2.7738 2.7876 2.9081 2.9218 3.0381 3.0668 3.2174 3.2461 3.3810 3.3995 3.5297 3.5689 3.7397 3.7582 3.9250 3.9322 4.1351 4.1545 4.1778 4.2681 4.2841 4.2925 4.3807 4.4281 4.4753 4.4757 4.6380 4.6629 4.7341 4.8017 4.8331 4.8546 4.9415 4.9616 5.0392 5.0638 5.4206 5.4287 5.4559 5.4723 5.8933 5.8954 6.1141 6.1402 8.1611 8.2224 8.3054 8.3166 8.4983 8.5054 8.6662 8.7584 8.8912 8.8945 10.1689 10.2000 11.8678 11.8754 k = 0.2375 0.2375-0.0000 ( 6861 PWs) bands (ev): -48.5282 -48.5282 -26.1539 -26.1539 -24.0722 -24.0722 -24.0715 -24.0715 -6.8430 -6.8425 -6.1938 -6.1867 -6.1715 -6.1680 -6.0825 -6.0735 1.2398 1.2603 1.3276 1.3408 2.0969 2.1054 2.3129 2.3132 2.7023 2.7136 2.7690 2.7849 2.9340 2.9453 3.0571 3.0868 3.2227 3.2529 3.4070 3.4284 3.5388 3.5775 3.7511 3.7683 3.9184 3.9254 4.1286 4.1365 4.1732 4.2728 4.2902 4.3014 4.3839 4.4333 4.4847 4.4856 4.6318 4.6568 4.7454 4.7906 4.8251 4.8674 4.9438 4.9635 5.0392 5.0640 5.4216 5.4318 5.4653 5.4675 5.9181 5.9186 6.1215 6.1477 8.1505 8.2107 8.2940 8.3046 8.5025 8.5097 8.6372 8.7287 8.8626 8.8657 10.0819 10.1112 11.8697 11.8756 k = 0.2250 0.2250-0.0000 ( 6863 PWs) bands (ev): -48.5283 -48.5283 -26.1539 -26.1539 -24.0721 -24.0721 -24.0714 -24.0714 -6.8628 -6.8624 -6.1843 -6.1773 -6.1621 -6.1588 -6.0794 -6.0708 1.2168 1.2357 1.2976 1.3103 2.0707 2.0779 2.3458 2.3466 2.6999 2.7105 2.7639 2.7811 2.9613 2.9695 3.0764 3.1069 3.2285 3.2594 3.4326 3.4570 3.5480 3.5857 3.7606 3.7767 3.9118 3.9181 4.1151 4.1177 4.1771 4.2781 4.2973 4.3114 4.3876 4.4383 4.4945 4.4963 4.6264 4.6511 4.7534 4.7788 4.8201 4.8806 4.9473 4.9655 5.0379 5.0636 5.3929 5.4071 5.4995 5.5016 5.9417 5.9427 6.1289 6.1549 8.1416 8.2005 8.2838 8.2938 8.5050 8.5127 8.6082 8.6989 8.8332 8.8362 9.9935 10.0211 11.8706 11.8766 k = 0.2125 0.2125-0.0000 ( 6867 PWs) bands (ev): -48.5283 -48.5283 -26.1539 -26.1539 -24.0720 -24.0720 -24.0714 -24.0714 -6.8819 -6.8815 -6.1749 -6.1680 -6.1527 -6.1496 -6.0767 -6.0685 1.1940 1.2114 1.2680 1.2801 2.0454 2.0515 2.3778 2.3792 2.6977 2.7075 2.7587 2.7766 2.9890 2.9941 3.0959 3.1268 3.2348 3.2655 3.4575 3.4851 3.5574 3.5937 3.7685 3.7834 3.9050 3.9103 4.0976 4.0983 4.1867 4.2841 4.3052 4.3225 4.3918 4.4430 4.5049 4.5070 4.6220 4.6461 4.7559 4.7669 4.8204 4.8936 4.9516 4.9672 5.0357 5.0630 5.3642 5.3794 5.5369 5.5415 5.9645 5.9668 6.1360 6.1615 8.1344 8.1919 8.2747 8.2842 8.5052 8.5141 8.5792 8.6694 8.8035 8.8062 9.9036 9.9296 11.8666 11.8784 k = 0.2000 0.2000-0.0000 ( 6853 PWs) bands (ev): -48.5282 -48.5282 -26.1538 -26.1538 -24.0719 -24.0719 -24.0714 -24.0714 -6.9002 -6.8999 -6.1656 -6.1589 -6.1434 -6.1406 -6.0743 -6.0666 1.1717 1.1876 1.2389 1.2504 2.0211 2.0262 2.4089 2.4107 2.6956 2.7047 2.7535 2.7717 3.0167 3.0186 3.1154 3.1465 3.2417 3.2715 3.4814 3.5123 3.5670 3.6015 3.7747 3.7886 3.8982 3.9021 4.0782 4.0784 4.1996 4.2906 4.3137 4.3346 4.3964 4.4473 4.5159 4.5176 4.6185 4.6418 4.7524 4.7552 4.8268 4.9062 4.9569 4.9688 5.0327 5.0627 5.3364 5.3520 5.5768 5.5839 5.9868 5.9902 6.1425 6.1674 8.1291 8.1849 8.2669 8.2758 8.5026 8.5133 8.5509 8.6408 8.7736 8.7760 9.8127 9.8372 11.8548 11.8806 k = 0.1875 0.1875-0.0000 ( 6873 PWs) bands (ev): -48.5283 -48.5283 -26.1538 -26.1538 -24.0718 -24.0718 -24.0714 -24.0713 -6.9178 -6.9175 -6.1565 -6.1501 -6.1343 -6.1317 -6.0722 -6.0650 1.1500 1.1645 1.2105 1.2214 1.9979 2.0020 2.4388 2.4410 2.6937 2.7021 2.7483 2.7666 3.0427 3.0439 3.1349 3.1657 3.2490 3.2773 3.5041 3.5384 3.5770 3.6091 3.7795 3.7923 3.8912 3.8935 4.0579 4.0582 4.2150 4.2976 4.3225 4.3477 4.4014 4.4509 4.5271 4.5278 4.6160 4.6383 4.7438 4.7448 4.8374 4.9181 4.9629 4.9702 5.0294 5.0629 5.3096 5.3255 5.6189 5.6282 6.0083 6.0126 6.1483 6.1723 8.1256 8.1798 8.2602 8.2686 8.4966 8.5081 8.5255 8.6138 8.7440 8.7460 9.7208 9.7438 11.8396 11.8723 k = 0.1750 0.1750-0.0000 ( 6877 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0718 -24.0718 -24.0713 -24.0713 -6.9345 -6.9343 -6.1477 -6.1416 -6.1255 -6.1231 -6.0703 -6.0637 1.1291 1.1422 1.1829 1.1932 1.9757 1.9792 2.4673 2.4698 2.6921 2.6997 2.7432 2.7614 3.0662 3.0699 3.1544 3.1843 3.2569 3.2830 3.5253 3.5632 3.5877 3.6167 3.7831 3.7947 3.8839 3.8847 4.0369 4.0376 4.2322 4.3051 4.3314 4.3614 4.4067 4.4539 4.5375 4.5385 4.6145 4.6357 4.7328 4.7352 4.8504 4.9288 4.9695 4.9718 5.0260 5.0642 5.2842 5.3001 5.6628 5.6739 6.0289 6.0339 6.1534 6.1763 8.1242 8.1767 8.2548 8.2626 8.4865 8.4891 8.5122 8.5889 8.7150 8.7166 9.6281 9.6498 11.8241 11.8527 k = 0.1625 0.1625-0.0000 ( 6873 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0717 -24.0717 -24.0713 -24.0713 -6.9502 -6.9501 -6.1393 -6.1335 -6.1169 -6.1148 -6.0687 -6.0627 1.1090 1.1209 1.1565 1.1661 1.9548 1.9576 2.4943 2.4970 2.6906 2.6975 2.7383 2.7562 3.0887 3.0946 3.1736 3.2022 3.2654 3.2885 3.5448 3.5864 3.5992 3.6245 3.7857 3.7962 3.8757 3.8764 4.0157 4.0170 4.2508 4.3132 4.3403 4.3754 4.4124 4.4562 4.5467 4.5499 4.6140 4.6339 4.7222 4.7247 4.8647 4.9379 4.9742 4.9766 5.0231 5.0665 5.2600 5.2759 5.7083 5.7209 6.0484 6.0537 6.1576 6.1792 8.1250 8.1756 8.2505 8.2578 8.4633 8.4721 8.5046 8.5666 8.6870 8.6880 9.5351 9.5555 11.8097 11.8346 k = 0.1500 0.1500-0.0000 ( 6883 PWs) bands (ev): -48.5284 -48.5284 -26.1537 -26.1537 -24.0716 -24.0716 -24.0713 -24.0713 -6.9650 -6.9649 -6.1312 -6.1258 -6.1087 -6.1069 -6.0672 -6.0618 1.0900 1.1006 1.1313 1.1402 1.9352 1.9374 2.5195 2.5223 2.6894 2.6956 2.7336 2.7511 3.1100 3.1174 3.1924 3.2195 3.2743 3.2938 3.5626 3.6077 3.6116 3.6327 3.7874 3.7968 3.8667 3.8686 3.9944 3.9962 4.2700 4.3218 4.3491 4.3891 4.4183 4.4577 4.5551 4.5609 4.6144 4.6329 4.7121 4.7138 4.8795 4.9440 4.9786 4.9839 5.0212 5.0700 5.2374 5.2531 5.7550 5.7686 6.0666 6.0720 6.1610 6.1812 8.1280 8.1768 8.2473 8.2540 8.4373 8.4540 8.4960 8.5466 8.6603 8.6605 9.4421 9.4612 11.7966 11.8185 k = 0.1375 0.1375-0.0000 ( 6885 PWs) bands (ev): -48.5284 -48.5284 -26.1536 -26.1536 -24.0715 -24.0715 -24.0712 -24.0712 -6.9788 -6.9787 -6.1235 -6.1187 -6.1010 -6.0993 -6.0658 -6.0611 1.0721 1.0815 1.1074 1.1157 1.9169 1.9186 2.5429 2.5457 2.6886 2.6941 2.7294 2.7462 3.1299 3.1381 3.2109 3.2360 3.2835 3.2991 3.5788 3.6246 3.6266 3.6419 3.7884 3.7969 3.8577 3.8605 3.9732 3.9754 4.2896 4.3309 4.3576 4.4022 4.4245 4.4585 4.5630 4.5714 4.6157 4.6326 4.7024 4.7029 4.8942 4.9469 4.9855 4.9911 5.0209 5.0745 5.2165 5.2317 5.8023 5.8166 6.0833 6.0885 6.1637 6.1821 8.1333 8.1803 8.2452 8.2514 8.4123 8.4334 8.4857 8.5280 8.6345 8.6352 9.3495 9.3672 11.7852 11.8044 k = 0.1250 0.1250-0.0000 ( 6877 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0715 -24.0714 -24.0712 -24.0712 -6.9915 -6.9914 -6.1164 -6.1122 -6.0937 -6.0922 -6.0645 -6.0606 1.0554 1.0638 1.0852 1.0927 1.8999 1.9012 2.5641 2.5667 2.6882 2.6932 2.7255 2.7415 3.1482 3.1565 3.2288 3.2519 3.2927 3.3041 3.5939 3.6380 3.6415 3.6538 3.7889 3.7965 3.8488 3.8521 3.9521 3.9547 4.3090 4.3406 4.3658 4.4141 4.4310 4.4586 4.5704 4.5811 4.6178 4.6328 4.6922 4.6932 4.9079 4.9473 4.9940 4.9980 5.0230 5.0800 5.1973 5.2119 5.8498 5.8644 6.0986 6.1033 6.1657 6.1822 8.1411 8.1862 8.2442 8.2498 8.3887 8.4117 8.4738 8.5101 8.6100 8.6118 9.2577 9.2741 11.7754 11.7921 k = 0.1125 0.1125-0.0000 ( 6871 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0714 -24.0714 -24.0712 -24.0712 -7.0032 -7.0031 -6.1099 -6.1063 -6.0869 -6.0856 -6.0633 -6.0601 1.0401 1.0474 1.0646 1.0714 1.8844 1.8853 2.5830 2.5853 2.6884 2.6929 2.7220 2.7371 3.1648 3.1725 3.2460 3.2671 3.3017 3.3091 3.6084 3.6513 3.6526 3.6681 3.7891 3.7958 3.8402 3.8435 3.9314 3.9342 4.3277 4.3509 4.3736 4.4243 4.4377 4.4581 4.5776 4.5900 4.6206 4.6332 4.6820 4.6844 4.9193 4.9463 5.0030 5.0047 5.0281 5.0863 5.1800 5.1939 5.8969 5.9114 6.1122 6.1160 6.1671 6.1815 8.1515 8.1946 8.2442 8.2492 8.3668 8.3901 8.4609 8.4923 8.5873 8.5902 9.1674 9.1823 11.7672 11.7818 k = 0.1000 0.1000-0.0000 ( 6871 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0713 -24.0713 -24.0712 -24.0712 -7.0136 -7.0136 -6.1040 -6.1011 -6.0806 -6.0796 -6.0621 -6.0596 1.0261 1.0325 1.0458 1.0519 1.8703 1.8710 2.5993 2.6012 2.6893 2.6934 2.7191 2.7329 3.1795 3.1861 3.2623 3.2816 3.3102 3.3139 3.6227 3.6625 3.6642 3.6825 3.7890 3.7949 3.8318 3.8346 3.9111 3.9140 4.3451 4.3619 4.3811 4.4325 4.4442 4.4570 4.5848 4.5978 4.6239 4.6335 4.6723 4.6761 4.9277 4.9446 5.0116 5.0118 5.0362 5.0930 5.1648 5.1778 5.9428 5.9568 6.1242 6.1267 6.1682 6.1800 8.1644 8.2053 8.2454 8.2496 8.3468 8.3694 8.4476 8.4749 8.5664 8.5703 9.0791 9.0925 11.7606 11.7732 k = 0.0875 0.0875-0.0000 ( 6889 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0713 -24.0713 -24.0712 -24.0712 -7.0230 -7.0230 -6.0988 -6.0966 -6.0750 -6.0741 -6.0609 -6.0591 1.0137 1.0192 1.0290 1.0344 1.8578 1.8582 2.6127 2.6142 2.6911 2.6950 2.7166 2.7291 3.1924 3.1974 3.2776 3.2950 3.3179 3.3185 3.6370 3.6723 3.6764 3.6957 3.7886 3.7938 3.8238 3.8256 3.8914 3.8940 4.3607 4.3738 4.3880 4.4390 4.4500 4.4554 4.5918 4.6045 4.6272 4.6336 4.6635 4.6682 4.9328 4.9424 5.0186 5.0197 5.0466 5.1000 5.1517 5.1637 5.9867 6.0000 6.1345 6.1354 6.1691 6.1781 8.1796 8.2179 8.2477 8.2509 8.3289 8.3505 8.4347 8.4584 8.5473 8.5520 8.9936 9.0052 11.7555 11.7662 k = 0.0750 0.0750-0.0000 ( 6885 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0712 -24.0712 -24.0711 -24.0711 -7.0311 -7.0311 -6.0944 -6.0928 -6.0701 -6.0693 -6.0597 -6.0586 1.0029 1.0075 1.0143 1.0189 1.8468 1.8471 2.6232 2.6242 2.6939 2.6975 2.7146 2.7257 3.2033 3.2069 3.2917 3.3072 3.3229 3.3246 3.6517 3.6825 3.6878 3.7076 3.7879 3.7925 3.8163 3.8167 3.8724 3.8746 4.3742 4.3865 4.3945 4.4441 4.4536 4.4546 4.5989 4.6103 4.6305 4.6330 4.6560 4.6609 4.9352 4.9403 5.0252 5.0263 5.0590 5.1069 5.1411 5.1519 6.0278 6.0398 6.1420 6.1431 6.1701 6.1760 8.1969 8.2312 8.2520 8.2531 8.3137 8.3337 8.4234 8.4437 8.5302 8.5353 8.9113 8.9211 11.7517 11.7607 k = 0.0625 0.0625-0.0000 ( 6871 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0712 -24.0712 -24.0711 -24.0711 -7.0381 -7.0380 -6.0907 -6.0897 -6.0658 -6.0652 -6.0586 -6.0580 0.9936 0.9974 1.0017 1.0056 1.8375 1.8376 2.6308 2.6314 2.6976 2.7009 2.7132 2.7226 3.2122 3.2145 3.3043 3.3178 3.3270 3.3302 3.6667 3.6932 3.6985 3.7180 3.7869 3.7906 3.8083 3.8095 3.8543 3.8559 4.3859 4.3994 4.4004 4.4479 4.4515 4.4577 4.6058 4.6153 4.6317 4.6333 4.6502 4.6541 4.9358 4.9383 5.0305 5.0314 5.0723 5.1133 5.1328 5.1424 6.0651 6.0755 6.1469 6.1502 6.1712 6.1739 8.2150 8.2423 8.2559 8.2594 8.3015 8.3199 8.4154 8.4323 8.5152 8.5203 8.8332 8.8409 11.7490 11.7564 k = 0.0500 0.0500-0.0000 ( 6877 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0712 -24.0712 -24.0711 -24.0711 -7.0438 -7.0438 -6.0878 -6.0873 -6.0623 -6.0618 -6.0576 -6.0574 0.9861 0.9891 0.9914 0.9945 1.8297 1.8298 2.6360 2.6363 2.7018 2.7046 2.7122 2.7199 3.2194 3.2206 3.3153 3.3265 3.3308 3.3346 3.6819 3.7043 3.7084 3.7269 3.7853 3.7876 3.8007 3.8033 3.8375 3.8384 4.3963 4.4058 4.4115 4.4494 4.4501 4.4591 4.6123 4.6195 4.6296 4.6351 4.6461 4.6481 4.9354 4.9365 5.0344 5.0349 5.0856 5.1187 5.1269 5.1351 6.0973 6.1059 6.1502 6.1554 6.1724 6.1725 8.2324 8.2494 8.2590 8.2679 8.2945 8.3096 8.4130 8.4261 8.5025 8.5072 8.7599 8.7655 11.7473 11.7531 k = 0.0375 0.0375-0.0000 ( 6889 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0482 -7.0482 -6.0857 -6.0855 -6.0595 -6.0591 -6.0568 -6.0568 0.9803 0.9825 0.9834 0.9857 1.8237 1.8237 2.6393 2.6394 2.7059 2.7081 2.7117 2.7176 3.2247 3.2253 3.3245 3.3331 3.3340 3.3377 3.6974 3.7156 3.7176 3.7342 3.7829 3.7831 3.7939 3.7972 3.8229 3.8231 4.4053 4.4105 4.4224 4.4475 4.4510 4.4588 4.6181 4.6229 4.6276 4.6354 4.6434 4.6435 4.9345 4.9349 5.0369 5.0371 5.0977 5.1226 5.1233 5.1297 6.1236 6.1297 6.1524 6.1585 6.1723 6.1741 8.2463 8.2544 8.2616 8.2696 8.2956 8.3036 8.4196 8.4282 8.4924 8.4964 8.6922 8.6957 11.7463 11.7507 k = 0.0250 0.0250-0.0000 ( 6893 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0514 -7.0514 -6.0843 -6.0842 -6.0574 -6.0572 -6.0563 -6.0562 0.9762 0.9777 0.9777 0.9792 1.8194 1.8194 2.6412 2.6412 2.7093 2.7108 2.7117 2.7156 3.2284 3.2286 3.3317 3.3367 3.3374 3.3397 3.7127 3.7260 3.7266 3.7394 3.7779 3.7797 3.7860 3.7899 3.8124 3.8124 4.4124 4.4144 4.4321 4.4463 4.4506 4.4567 4.6229 4.6257 4.6264 4.6335 4.6411 4.6415 4.9337 4.9338 5.0382 5.0383 5.1081 5.1214 5.1246 5.1260 6.1426 6.1460 6.1542 6.1592 6.1745 6.1759 8.2556 8.2586 8.2627 8.2666 8.2992 8.3014 8.4371 8.4412 8.4852 8.4881 8.6313 8.6330 11.7460 11.7489 k = 0.0125 0.0125-0.0000 ( 6893 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0533 -7.0533 -6.0834 -6.0834 -6.0562 -6.0561 -6.0559 -6.0558 0.9739 0.9744 0.9746 0.9752 1.8168 1.8168 2.6422 2.6422 2.7116 2.7121 2.7124 2.7140 3.2306 3.2306 3.3368 3.3387 3.3395 3.3405 3.7270 3.7331 3.7354 3.7413 3.7743 3.7763 3.7772 3.7808 3.8072 3.8072 4.4169 4.4172 4.4404 4.4462 4.4492 4.4528 4.6263 4.6265 4.6275 4.6304 4.6402 4.6403 4.9331 4.9331 5.0388 5.0388 5.1162 5.1210 5.1232 5.1246 6.1535 6.1546 6.1556 6.1584 6.1777 6.1779 8.2607 8.2615 8.2625 8.2638 8.3008 8.3010 8.4627 8.4638 8.4811 8.4826 8.5804 8.5808 11.7462 11.7476 k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.5283 -48.5283 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0539 -7.0539 -6.0832 -6.0832 -6.0557 -6.0557 -6.0557 -6.0557 0.9735 0.9735 0.9735 0.9735 1.8159 1.8159 2.6426 2.6426 2.7130 2.7130 2.7130 2.7130 3.2313 3.2313 3.3397 3.3397 3.3397 3.3397 3.7377 3.7377 3.7377 3.7377 3.7742 3.7742 3.7742 3.7742 3.8058 3.8058 4.4183 4.4183 4.4475 4.4475 4.4475 4.4475 4.6279 4.6279 4.6279 4.6279 4.6399 4.6399 4.9329 4.9329 5.0390 5.0390 5.1217 5.1217 5.1217 5.1217 6.1571 6.1571 6.1571 6.1571 6.1791 6.1791 8.2625 8.2625 8.2625 8.2625 8.3010 8.3010 8.4802 8.4802 8.4802 8.4802 8.5546 8.5546 11.7467 11.7467 k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -48.5283 -48.5283 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0539 -7.0539 -6.0832 -6.0832 -6.0557 -6.0557 -6.0557 -6.0557 0.9735 0.9735 0.9735 0.9735 1.8159 1.8159 2.6426 2.6426 2.7130 2.7130 2.7130 2.7130 3.2313 3.2313 3.3397 3.3397 3.3397 3.3397 3.7377 3.7377 3.7377 3.7377 3.7742 3.7742 3.7742 3.7742 3.8058 3.8058 4.4183 4.4183 4.4475 4.4475 4.4475 4.4475 4.6279 4.6279 4.6279 4.6279 4.6399 4.6399 4.9329 4.9329 5.0390 5.0390 5.1217 5.1217 5.1217 5.1217 6.1571 6.1571 6.1571 6.1571 6.1791 6.1791 8.2625 8.2625 8.2625 8.2625 8.3010 8.3010 8.4802 8.4802 8.4802 8.4802 8.5546 8.5546 11.7467 11.7467 k = 0.0102 0.0102 0.0102 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0533 -7.0533 -6.0834 -6.0834 -6.0561 -6.0560 -6.0560 -6.0559 0.9739 0.9745 0.9745 0.9752 1.8168 1.8168 2.6422 2.6422 2.7118 2.7121 2.7121 2.7140 3.2306 3.2306 3.3368 3.3391 3.3391 3.3405 3.7272 3.7344 3.7344 3.7405 3.7758 3.7758 3.7765 3.7809 3.8072 3.8072 4.4171 4.4171 4.4401 4.4477 4.4477 4.4530 4.6265 4.6268 4.6268 4.6306 4.6403 4.6403 4.9331 4.9331 5.0388 5.0388 5.1159 5.1223 5.1223 5.1245 6.1539 6.1539 6.1556 6.1586 6.1778 6.1778 8.2615 8.2615 8.2621 8.2635 8.3009 8.3009 8.4632 8.4632 8.4811 8.4828 8.5806 8.5806 11.7466 11.7478 k = 0.0204 0.0204 0.0204 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0514 -7.0514 -6.0842 -6.0842 -6.0570 -6.0568 -6.0568 -6.0566 0.9765 0.9776 0.9776 0.9790 1.8194 1.8194 2.6412 2.6412 2.7103 2.7103 2.7111 2.7156 3.2285 3.2285 3.3317 3.3374 3.3374 3.3390 3.7143 3.7268 3.7268 3.7358 3.7780 3.7780 3.7878 3.7916 3.8119 3.8119 4.4135 4.4135 4.4314 4.4486 4.4486 4.4568 4.6238 4.6238 4.6267 4.6346 4.6411 4.6411 4.9337 4.9337 5.0382 5.0382 5.1072 5.1242 5.1242 5.1246 6.1435 6.1435 6.1544 6.1603 6.1754 6.1754 8.2586 8.2586 8.2622 8.2651 8.2997 8.2997 8.4389 8.4389 8.4854 8.4887 8.6321 8.6321 11.7481 11.7512 k = 0.0306 0.0306 0.0306 ( 6895 PWs) bands (ev): -48.5284 -48.5284 -26.1534 -26.1534 -24.0711 -24.0711 -24.0711 -24.0711 -7.0482 -7.0482 -6.0855 -6.0855 -6.0584 -6.0580 -6.0580 -6.0579 0.9812 0.9828 0.9828 0.9849 1.8237 1.8237 2.6394 2.6394 2.7074 2.7074 2.7108 2.7174 3.2251 3.2251 3.3247 3.3346 3.3346 3.3352 3.7012 3.7173 3.7173 3.7287 3.7777 3.7777 3.8028 3.8042 3.8204 3.8204 4.4081 4.4081 4.4213 4.4495 4.4495 4.4589 4.6192 4.6192 4.6285 4.6396 4.6422 4.6422 4.9347 4.9347 5.0369 5.0369 5.0959 5.1219 5.1281 5.1281 6.1245 6.1245 6.1532 6.1620 6.1732 6.1732 8.2539 8.2539 8.2630 8.2673 8.2959 8.2959 8.4237 8.4237 8.4930 8.4979 8.6937 8.6937 11.7514 11.7564 k = 0.0408 0.0408 0.0408 ( 6889 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0711 -24.0711 -24.0711 -24.0711 -7.0438 -7.0438 -6.0873 -6.0873 -6.0604 -6.0598 -6.0598 -6.0597 0.9879 0.9901 0.9901 0.9929 1.8298 1.8298 2.6364 2.6364 2.7038 2.7038 2.7107 2.7195 3.2203 3.2203 3.3158 3.3290 3.3308 3.3308 3.6885 3.7073 3.7073 3.7213 3.7746 3.7746 3.8182 3.8192 3.8317 3.8317 4.4014 4.4014 4.4102 4.4500 4.4500 4.4592 4.6132 4.6132 4.6318 4.6435 4.6435 4.6454 4.9359 4.9359 5.0344 5.0344 5.0820 5.1169 5.1344 5.1344 6.0975 6.0975 6.1521 6.1636 6.1714 6.1714 8.2470 8.2470 8.2645 8.2702 8.2898 8.2898 8.4202 8.4202 8.5037 8.5101 8.7620 8.7620 11.7565 11.7639 k = 0.0510 0.0510 0.0510 ( 6883 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0712 -24.0712 -24.0712 -24.0712 -7.0381 -7.0381 -6.0895 -6.0895 -6.0629 -6.0620 -6.0620 -6.0620 0.9967 0.9993 0.9993 1.0030 1.8375 1.8375 2.6317 2.6317 2.7000 2.7000 2.7109 2.7219 3.2140 3.2140 3.3051 3.3204 3.3260 3.3260 3.6765 3.6972 3.6972 3.7142 3.7691 3.7691 3.8331 3.8362 3.8448 3.8448 4.3935 4.3935 4.3981 4.4499 4.4499 4.4578 4.6059 4.6059 4.6366 4.6448 4.6448 4.6519 4.9370 4.9370 5.0309 5.0309 5.0660 5.1098 5.1436 5.1436 6.0636 6.0636 6.1508 6.1651 6.1695 6.1695 8.2373 8.2373 8.2667 8.2737 8.2843 8.2843 8.4264 8.4264 8.5172 8.5251 8.8357 8.8357 11.7633 11.7732 k = 0.0612 0.0612 0.0612 ( 6886 PWs) bands (ev): -48.5284 -48.5284 -26.1535 -26.1535 -24.0712 -24.0712 -24.0712 -24.0712 -7.0311 -7.0311 -6.0923 -6.0923 -6.0659 -6.0649 -6.0647 -6.0647 1.0074 1.0104 1.0104 1.0150 1.8468 1.8468 2.6249 2.6249 2.6966 2.6966 2.7115 2.7246 3.2064 3.2064 3.2928 3.3094 3.3202 3.3202 3.6654 3.6872 3.6872 3.7075 3.7618 3.7618 3.8489 3.8536 3.8588 3.8588 4.3847 4.3847 4.3851 4.4492 4.4492 4.4550 4.5976 4.5976 4.6427 4.6462 4.6462 4.6588 4.9377 4.9377 5.0264 5.0264 5.0483 5.1011 5.1559 5.1559 6.0239 6.0239 6.1493 6.1662 6.1673 6.1673 8.2260 8.2260 8.2695 8.2778 8.2811 8.2811 8.4393 8.4393 8.5333 8.5426 8.9136 8.9136 11.7716 11.7839 k = 0.0714 0.0714 0.0714 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0712 -24.0712 -24.0712 -24.0712 -7.0230 -7.0230 -6.0955 -6.0955 -6.0694 -6.0682 -6.0679 -6.0679 1.0200 1.0234 1.0234 1.0290 1.8577 1.8577 2.6154 2.6154 2.6939 2.6939 2.7124 2.7275 3.1974 3.1974 3.2790 3.2963 3.3136 3.3136 3.6551 3.6774 3.6774 3.7013 3.7528 3.7528 3.8655 3.8712 3.8734 3.8734 4.3714 4.3750 4.3750 4.4477 4.4477 4.4510 4.5882 4.5882 4.6478 4.6478 4.6497 4.6661 4.9379 4.9379 5.0216 5.0216 5.0294 5.0912 5.1714 5.1714 5.9793 5.9793 6.1475 6.1646 6.1646 6.1668 8.2148 8.2148 8.2729 8.2804 8.2804 8.2827 8.4568 8.4568 8.5516 8.5623 8.9947 8.9947 11.7812 11.7948 k = 0.0816 0.0816 0.0816 ( 6862 PWs) bands (ev): -48.5283 -48.5283 -26.1535 -26.1535 -24.0712 -24.0712 -24.0712 -24.0712 -7.0136 -7.0136 -6.0992 -6.0992 -6.0734 -6.0720 -6.0715 -6.0715 1.0344 1.0382 1.0382 1.0448 1.8701 1.8701 2.6030 2.6030 2.6922 2.6922 2.7136 2.7306 3.1870 3.1870 3.2638 3.2809 3.3063 3.3063 3.6457 3.6677 3.6677 3.6956 3.7422 3.7422 3.8828 3.8883 3.8883 3.8889 4.3570 4.3646 4.3646 4.4455 4.4455 4.4459 4.5780 4.5780 4.6494 4.6494 4.6574 4.6735 4.9373 4.9373 5.0098 5.0171 5.0171 5.0805 5.1898 5.1898 5.9308 5.9308 6.1451 6.1614 6.1614 6.1667 8.2050 8.2050 8.2770 8.2814 8.2814 8.2882 8.4775 8.4775 8.5719 8.5839 9.0781 9.0781 11.7918 11.8069 k = 0.0918 0.0918 0.0918 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0713 -24.0713 -24.0713 -24.0713 -7.0031 -7.0031 -6.1033 -6.1033 -6.0778 -6.0763 -6.0755 -6.0755 1.0505 1.0546 1.0546 1.0624 1.8839 1.8839 2.5878 2.5878 2.6915 2.6915 2.7151 2.7340 3.1753 3.1753 3.2474 3.2636 3.2984 3.2984 3.6370 3.6580 3.6580 3.6901 3.7302 3.7302 3.9006 3.9034 3.9034 3.9066 4.3422 4.3536 4.3536 4.4399 4.4426 4.4426 4.5672 4.5672 4.6512 4.6512 4.6656 4.6811 4.9356 4.9356 4.9899 5.0133 5.0133 5.0696 5.2109 5.2109 5.8792 5.8792 6.1420 6.1574 6.1574 6.1659 8.1975 8.1975 8.2817 8.2838 8.2838 8.2944 8.5005 8.5005 8.5937 8.6070 9.1627 9.1627 11.8028 11.8186 k = 0.1020 0.1020 0.1020 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0713 -24.0713 -24.0713 -24.0713 -6.9915 -6.9915 -6.1079 -6.1079 -6.0826 -6.0810 -6.0799 -6.0799 1.0681 1.0725 1.0725 1.0816 1.8991 1.8991 2.5698 2.5698 2.6918 2.6918 2.7169 2.7375 3.1623 3.1623 3.2299 3.2445 3.2899 3.2899 3.6291 3.6480 3.6480 3.6849 3.7170 3.7170 3.9185 3.9185 3.9190 3.9241 4.3271 4.3421 4.3421 4.4334 4.4390 4.4390 4.5561 4.5561 4.6531 4.6531 4.6741 4.6888 4.9329 4.9329 4.9704 5.0107 5.0107 5.0586 5.2345 5.2345 5.8254 5.8254 6.1383 6.1527 6.1527 6.1642 8.1926 8.1926 8.2868 8.2873 8.2873 8.3012 8.5253 8.5253 8.6168 8.6315 9.2476 9.2476 11.8137 11.8304 k = 0.1122 0.1122 0.1122 ( 6868 PWs) bands (ev): -48.5283 -48.5283 -26.1536 -26.1536 -24.0714 -24.0714 -24.0714 -24.0714 -6.9787 -6.9787 -6.1128 -6.1128 -6.0878 -6.0861 -6.0847 -6.0847 1.0872 1.0919 1.0919 1.1024 1.9155 1.9155 2.5493 2.5493 2.6929 2.6929 2.7191 2.7413 3.1481 3.1481 3.2115 3.2238 3.2810 3.2810 3.6218 3.6375 3.6375 3.6798 3.7028 3.7028 3.9334 3.9334 3.9377 3.9414 4.3117 4.3303 4.3303 4.4264 4.4349 4.4349 4.5448 4.5448 4.6551 4.6551 4.6827 4.6964 4.9295 4.9295 4.9518 5.0092 5.0092 5.0481 5.2605 5.2605 5.7700 5.7700 6.1338 6.1472 6.1472 6.1616 8.1906 8.1906 8.2916 8.2916 8.2923 8.3085 8.5514 8.5514 8.6409 8.6571 9.3318 9.3318 11.8238 11.8410 k = 0.1224 0.1224 0.1224 ( 6874 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0714 -24.0714 -24.0714 -24.0714 -6.9649 -6.9649 -6.1181 -6.1181 -6.0935 -6.0916 -6.0898 -6.0898 1.1077 1.1126 1.1126 1.1245 1.9330 1.9330 2.5264 2.5264 2.6946 2.6946 2.7215 2.7451 3.1329 3.1329 3.1923 3.2018 3.2718 3.2718 3.6149 3.6257 3.6257 3.6748 3.6882 3.6882 3.9479 3.9479 3.9566 3.9584 4.2963 4.3183 4.3183 4.4191 4.4302 4.4302 4.5337 4.5337 4.6572 4.6572 4.6910 4.7039 4.9257 4.9257 4.9344 5.0085 5.0085 5.0383 5.2887 5.2887 5.7136 5.7136 6.1285 6.1410 6.1410 6.1580 8.1915 8.1915 8.2966 8.2966 8.2981 8.3163 8.5787 8.5787 8.6658 8.6835 9.4143 9.4143 11.8326 11.8504 k = 0.1327 0.1327 0.1327 ( 6874 PWs) bands (ev): -48.5283 -48.5283 -26.1537 -26.1537 -24.0715 -24.0715 -24.0715 -24.0715 -6.9501 -6.9501 -6.1237 -6.1237 -6.0994 -6.0974 -6.0952 -6.0952 1.1292 1.1343 1.1343 1.1478 1.9516 1.9516 2.5013 2.5013 2.6968 2.6968 2.7243 2.7491 3.1167 3.1167 3.1725 3.1787 3.2624 3.2624 3.6085 3.6121 3.6121 3.6698 3.6740 3.6740 3.9620 3.9620 3.9749 3.9757 4.2812 4.3065 4.3065 4.4118 4.4250 4.4250 4.5230 4.5230 4.6596 4.6596 4.6990 4.7113 4.9189 4.9220 4.9220 5.0085 5.0085 5.0295 5.3188 5.3188 5.6569 5.6569 6.1224 6.1341 6.1341 6.1535 8.1952 8.1952 8.3023 8.3023 8.3042 8.3244 8.6068 8.6068 8.6914 8.7106 9.4941 9.4941 11.8396 11.8578 k = 0.1429 0.1429 0.1429 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1537 -26.1537 -24.0716 -24.0715 -24.0715 -24.0715 -6.9343 -6.9343 -6.1297 -6.1297 -6.1057 -6.1036 -6.1009 -6.1009 1.1518 1.1570 1.1570 1.1723 1.9710 1.9710 2.4742 2.4742 2.6994 2.6994 2.7273 2.7531 3.0999 3.0999 3.1523 3.1549 3.2528 3.2528 3.5958 3.5958 3.6024 3.6608 3.6608 3.6647 3.9754 3.9754 3.9909 3.9947 4.2665 4.2949 4.2949 4.4047 4.4194 4.4194 4.5129 4.5129 4.6622 4.6622 4.7063 4.7186 4.9056 4.9188 4.9188 5.0088 5.0088 5.0218 5.3507 5.3507 5.6003 5.6003 6.1155 6.1264 6.1264 6.1482 8.2018 8.2018 8.3085 8.3085 8.3103 8.3329 8.6356 8.6356 8.7175 8.7382 9.5703 9.5703 11.8442 11.8630 k = 0.1531 0.1531 0.1531 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1538 -26.1538 -24.0716 -24.0716 -24.0716 -24.0716 -6.9176 -6.9176 -6.1359 -6.1359 -6.1122 -6.1100 -6.1069 -6.1069 1.1751 1.1805 1.1805 1.1976 1.9910 1.9910 2.4453 2.4453 2.7024 2.7024 2.7306 2.7572 3.0825 3.0825 3.1307 3.1318 3.2431 3.2431 3.5765 3.5765 3.5963 3.6490 3.6490 3.6593 3.9878 3.9878 4.0061 4.0135 4.2526 4.2839 4.2839 4.3980 4.4136 4.4136 4.5035 4.5035 4.6652 4.6652 4.7127 4.7257 4.8948 4.9160 4.9160 5.0090 5.0090 5.0153 5.3842 5.3842 5.5443 5.5443 6.1079 6.1182 6.1182 6.1419 8.2110 8.2110 8.3152 8.3152 8.3165 8.3414 8.6649 8.6649 8.7440 8.7662 9.6422 9.6422 11.8462 11.8657 k = 0.1633 0.1633 0.1633 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1538 -26.1538 -24.0717 -24.0717 -24.0717 -24.0717 -6.9000 -6.9000 -6.1424 -6.1424 -6.1190 -6.1167 -6.1130 -6.1130 1.1991 1.2044 1.2044 1.2236 2.0114 2.0114 2.4148 2.4148 2.7056 2.7056 2.7342 2.7611 3.0649 3.0649 3.1064 3.1113 3.2332 3.2332 3.5544 3.5544 3.5904 3.6385 3.6385 3.6537 3.9993 3.9993 4.0206 4.0317 4.2397 4.2736 4.2736 4.3919 4.4076 4.4076 4.4949 4.4949 4.6685 4.6685 4.7179 4.7326 4.8870 4.9140 4.9140 5.0089 5.0089 5.0102 5.4188 5.4188 5.4897 5.4897 6.0997 6.1094 6.1094 6.1349 8.2229 8.2229 8.3224 8.3224 8.3227 8.3501 8.6947 8.6947 8.7707 8.7946 9.7089 9.7089 11.8454 11.8658 k = 0.1735 0.1735 0.1735 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1539 -26.1539 -24.0718 -24.0717 -24.0717 -24.0717 -6.8816 -6.8816 -6.1491 -6.1491 -6.1261 -6.1237 -6.1194 -6.1194 1.2234 1.2287 1.2287 1.2501 2.0319 2.0319 2.3829 2.3829 2.7090 2.7090 2.7380 2.7648 3.0472 3.0472 3.0823 3.0911 3.2234 3.2234 3.5300 3.5300 3.5844 3.6290 3.6290 3.6477 4.0095 4.0095 4.0342 4.0490 4.2282 4.2643 4.2643 4.3868 4.4016 4.4016 4.4872 4.4872 4.6724 4.6724 4.7216 4.7393 4.8823 4.9127 4.9127 5.0066 5.0082 5.0082 5.4321 5.4321 5.4590 5.4590 6.0911 6.1003 6.1003 6.1273 8.2371 8.2371 8.3286 8.3302 8.3302 8.3586 8.7247 8.7247 8.7978 8.8232 9.7701 9.7701 11.8415 11.8632 k = 0.1837 0.1837 0.1837 ( 6856 PWs) bands (ev): -48.5282 -48.5282 -26.1539 -26.1539 -24.0718 -24.0718 -24.0718 -24.0718 -6.8624 -6.8624 -6.1560 -6.1560 -6.1333 -6.1308 -6.1259 -6.1259 1.2479 1.2531 1.2531 1.2768 2.0522 2.0522 2.3499 2.3499 2.7127 2.7127 2.7421 2.7683 3.0299 3.0299 3.0590 3.0712 3.2136 3.2136 3.5037 3.5037 3.5783 3.6201 3.6201 3.6412 4.0184 4.0184 4.0468 4.0651 4.2187 4.2562 4.2562 4.3826 4.3958 4.3958 4.4803 4.4803 4.6767 4.6767 4.7239 4.7457 4.8807 4.9121 4.9121 5.0043 5.0068 5.0068 5.3820 5.3820 5.4947 5.4947 6.0822 6.0910 6.0910 6.1193 8.2532 8.2532 8.3344 8.3389 8.3389 8.3670 8.7551 8.7551 8.8252 8.8521 9.8253 9.8253 11.8344 11.8576 k = 0.1939 0.1939 0.1939 ( 6845 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0719 -24.0719 -24.0719 -24.0719 -6.8425 -6.8425 -6.1631 -6.1631 -6.1407 -6.1381 -6.1325 -6.1325 1.2723 1.2774 1.2774 1.3036 2.0716 2.0716 2.3164 2.3164 2.7164 2.7164 2.7463 2.7712 3.0132 3.0132 3.0368 3.0521 3.2039 3.2039 3.4761 3.4761 3.5720 3.6116 3.6116 3.6343 4.0260 4.0260 4.0584 4.0792 4.2119 4.2495 4.2495 4.3798 4.3902 4.3902 4.4741 4.4741 4.6817 4.6817 4.7248 4.7518 4.8821 4.9119 4.9119 5.0035 5.0045 5.0045 5.3321 5.3321 5.5334 5.5334 6.0731 6.0816 6.0816 6.1109 8.2705 8.2705 8.3398 8.3491 8.3491 8.3751 8.7857 8.7857 8.8529 8.8812 9.8743 9.8743 11.8239 11.8489 k = 0.2041 0.2041 0.2041 ( 6851 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0720 -24.0720 -24.0720 -24.0720 -6.8220 -6.8220 -6.1704 -6.1704 -6.1481 -6.1456 -6.1392 -6.1392 1.2965 1.3012 1.3012 1.3301 2.0893 2.0893 2.2831 2.2831 2.7202 2.7202 2.7507 2.7734 2.9974 2.9974 3.0162 3.0339 3.1942 3.1942 3.4477 3.4477 3.5655 3.6032 3.6032 3.6269 4.0322 4.0322 4.0690 4.0906 4.2085 4.2440 4.2440 4.3781 4.3851 4.3851 4.4686 4.4686 4.6871 4.6871 4.7245 4.7575 4.8861 4.9121 4.9121 5.0010 5.0010 5.0040 5.2844 5.2844 5.5732 5.5732 6.0642 6.0724 6.0724 6.1025 8.2879 8.2879 8.3450 8.3615 8.3615 8.3829 8.8165 8.8165 8.8808 8.9105 9.9173 9.9173 11.8096 11.8368 k = 0.2143 0.2143 0.2143 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0720 -24.0720 -24.0720 -24.0720 -6.8009 -6.8009 -6.1777 -6.1777 -6.1557 -6.1531 -6.1460 -6.1460 1.3201 1.3244 1.3244 1.3561 2.1035 2.1035 2.2519 2.2519 2.7241 2.7241 2.7552 2.7748 2.9828 2.9828 2.9977 3.0169 3.1847 3.1847 3.4191 3.4191 3.5587 3.5947 3.5947 3.6189 4.0371 4.0371 4.0788 4.0987 4.2089 4.2398 4.2398 4.3778 4.3804 4.3804 4.4638 4.4638 4.6929 4.6929 4.7232 4.7629 4.8922 4.9121 4.9121 4.9962 4.9962 5.0057 5.2396 5.2396 5.6139 5.6139 6.0556 6.0635 6.0635 6.0942 8.3041 8.3041 8.3498 8.3775 8.3775 8.3902 8.8474 8.8474 8.9090 8.9399 9.9546 9.9546 11.7914 11.8207 k = 0.2245 0.2245 0.2245 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1541 -26.1541 -24.0721 -24.0721 -24.0721 -24.0721 -6.7794 -6.7794 -6.1851 -6.1851 -6.1633 -6.1607 -6.1529 -6.1529 1.3429 1.3467 1.3467 1.3813 2.1102 2.1102 2.2263 2.2263 2.7280 2.7280 2.7598 2.7751 2.9697 2.9697 2.9818 3.0015 3.1753 3.1753 3.3906 3.3906 3.5517 3.5861 3.5861 3.6103 4.0409 4.0409 4.0878 4.1036 4.2134 4.2367 4.2367 4.3763 4.3763 4.3786 4.4595 4.4595 4.6991 4.6991 4.7212 4.7677 4.9000 4.9113 4.9113 4.9902 4.9902 5.0087 5.1985 5.1985 5.6554 5.6554 6.0478 6.0553 6.0553 6.0864 8.3179 8.3179 8.3542 8.3971 8.3980 8.3980 8.8783 8.8783 8.9374 8.9693 9.9865 9.9865 11.7688 11.7985 k = 0.2347 0.2347 0.2347 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0722 -24.0722 -24.0722 -24.0722 -6.7574 -6.7574 -6.1925 -6.1925 -6.1710 -6.1684 -6.1597 -6.1597 1.3648 1.3678 1.3678 1.4055 2.1034 2.1034 2.2124 2.2124 2.7319 2.7319 2.7644 2.7742 2.9584 2.9584 2.9689 2.9877 3.1661 3.1661 3.3629 3.3629 3.5443 3.5774 3.5774 3.6013 4.0439 4.0439 4.0963 4.1058 4.2212 4.2348 4.2348 4.3727 4.3727 4.3806 4.4557 4.4557 4.7055 4.7055 4.7188 4.7720 4.9088 4.9088 4.9089 4.9833 4.9833 5.0127 5.1615 5.1615 5.6975 5.6975 6.0409 6.0481 6.0481 6.0794 8.3291 8.3291 8.3583 8.4035 8.4230 8.4230 8.9092 8.9092 8.9660 8.9988 10.0136 10.0136 11.7413 11.7716 k = 0.2449 0.2449 0.2449 ( 6881 PWs) bands (ev): -48.5283 -48.5283 -26.1542 -26.1542 -24.0723 -24.0723 -24.0723 -24.0723 -6.7351 -6.7351 -6.2000 -6.2000 -6.1786 -6.1760 -6.1665 -6.1665 1.3854 1.3876 1.3876 1.4284 2.0815 2.0815 2.2115 2.2115 2.7358 2.7358 2.7691 2.7722 2.9490 2.9490 2.9592 2.9759 3.1572 3.1572 3.3363 3.3363 3.5366 3.5683 3.5683 3.5917 4.0463 4.0463 4.1044 4.1064 4.2313 4.2336 4.2336 4.3695 4.3695 4.3833 4.4523 4.4523 4.7118 4.7118 4.7160 4.7756 4.9028 4.9028 4.9185 4.9766 4.9766 5.0175 5.1294 5.1294 5.7401 5.7401 6.0354 6.0422 6.0422 6.0735 8.3380 8.3380 8.3620 8.4094 8.4519 8.4519 8.9399 8.9399 8.9947 9.0281 10.0366 10.0366 11.7085 11.7396 k = 0.2551 0.2551 0.2551 ( 6881 PWs) bands (ev): -48.5283 -48.5283 -26.1543 -26.1543 -24.0724 -24.0724 -24.0724 -24.0723 -6.7126 -6.7126 -6.2074 -6.2074 -6.1862 -6.1836 -6.1733 -6.1733 1.4046 1.4057 1.4057 1.4497 2.0503 2.0503 2.2177 2.2177 2.7399 2.7399 2.7693 2.7737 2.9417 2.9417 2.9528 2.9663 3.1486 3.1486 3.3113 3.3113 3.5287 3.5591 3.5591 3.5817 4.0483 4.0483 4.1065 4.1124 4.2332 4.2332 4.2426 4.3667 4.3667 4.3868 4.4493 4.4493 4.7131 4.7179 4.7179 4.7785 4.8917 4.8917 4.9284 4.9714 4.9714 5.0229 5.1024 5.1024 5.7830 5.7830 6.0315 6.0378 6.0378 6.0691 8.3454 8.3454 8.3654 8.4148 8.4837 8.4837 8.9704 8.9704 9.0234 9.0572 10.0562 10.0562 11.6700 11.7021 k = 0.2653 0.2653 0.2653 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0724 -24.0724 -24.0724 -24.0724 -6.6899 -6.6899 -6.2147 -6.2147 -6.1938 -6.1911 -6.1800 -6.1800 1.4220 1.4220 1.4222 1.4691 2.0151 2.0151 2.2256 2.2256 2.7442 2.7442 2.7659 2.7783 2.9365 2.9365 2.9494 2.9589 3.1404 3.1404 3.2885 3.2885 3.5205 3.5496 3.5496 3.5713 4.0502 4.0502 4.1066 4.1204 4.2334 4.2334 4.2546 4.3643 4.3643 4.3908 4.4466 4.4466 4.7100 4.7237 4.7237 4.7808 4.8750 4.8750 4.9381 4.9685 4.9685 5.0286 5.0804 5.0804 5.8261 5.8261 6.0298 6.0353 6.0353 6.0666 8.3519 8.3519 8.3685 8.4197 8.5178 8.5178 9.0004 9.0004 9.0520 9.0860 10.0731 10.0731 11.6254 11.6585 k = 0.2755 0.2755 0.2755 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0725 -24.0725 -24.0725 -24.0725 -6.6671 -6.6671 -6.2220 -6.2220 -6.2012 -6.1986 -6.1866 -6.1866 1.4364 1.4364 1.4380 1.4866 1.9780 1.9780 2.2327 2.2327 2.7488 2.7488 2.7625 2.7829 2.9335 2.9335 2.9486 2.9538 3.1327 3.1327 3.2682 3.2682 3.5120 3.5399 3.5399 3.5605 4.0520 4.0520 4.1072 4.1286 4.2340 4.2340 4.2666 4.3620 4.3620 4.3951 4.4442 4.4442 4.7068 4.7290 4.7290 4.7823 4.8536 4.8536 4.9472 4.9672 4.9672 5.0340 5.0625 5.0625 5.8692 5.8692 6.0305 6.0351 6.0351 6.0663 8.3576 8.3576 8.3715 8.4241 8.5535 8.5535 9.0299 9.0299 9.0803 9.1142 10.0880 10.0880 11.5744 11.6087 k = 0.2857 0.2857 0.2857 ( 6875 PWs) bands (ev): -48.5283 -48.5283 -26.1545 -26.1545 -24.0726 -24.0726 -24.0726 -24.0726 -6.6444 -6.6444 -6.2292 -6.2292 -6.2085 -6.2059 -6.1932 -6.1932 1.4488 1.4488 1.4520 1.5018 1.9405 1.9405 2.2377 2.2377 2.7540 2.7540 2.7598 2.7877 2.9325 2.9325 2.9500 2.9510 3.1256 3.1256 3.2509 3.2509 3.5034 3.5299 3.5299 3.5494 4.0541 4.0541 4.1086 4.1371 4.2350 4.2350 4.2784 4.3599 4.3599 4.3995 4.4419 4.4419 4.7034 4.7336 4.7336 4.7830 4.8294 4.8294 4.9553 4.9663 4.9663 5.0391 5.0480 5.0480 5.9122 5.9122 6.0340 6.0376 6.0376 6.0686 8.3629 8.3629 8.3743 8.4281 8.5904 8.5904 9.0585 9.0585 9.1080 9.1416 10.1014 10.1014 11.5171 11.5526 k = 0.2959 0.2959 0.2959 ( 6845 PWs) bands (ev): -48.5281 -48.5281 -26.1545 -26.1545 -24.0726 -24.0726 -24.0726 -24.0726 -6.6217 -6.6217 -6.2362 -6.2362 -6.2156 -6.2131 -6.1995 -6.1995 1.4590 1.4590 1.4641 1.5148 1.9029 1.9029 2.2400 2.2400 2.7581 2.7597 2.7597 2.7927 2.9335 2.9335 2.9504 2.9531 3.1191 3.1191 3.2368 3.2368 3.4946 3.5198 3.5198 3.5382 4.0564 4.0564 4.1109 4.1462 4.2364 4.2364 4.2898 4.3578 4.3578 4.4039 4.4399 4.4399 4.7000 4.7376 4.7376 4.7831 4.8041 4.8041 4.9622 4.9647 4.9647 5.0364 5.0364 5.0432 5.9548 5.9548 6.0406 6.0430 6.0430 6.0738 8.3679 8.3679 8.3770 8.4319 8.6281 8.6281 9.0862 9.0862 9.1350 9.1680 10.1140 10.1140 11.4537 11.4903 k = 0.3061 0.3061 0.3061 ( 6863 PWs) bands (ev): -48.5282 -48.5282 -26.1546 -26.1546 -24.0727 -24.0727 -24.0727 -24.0727 -6.5993 -6.5993 -6.2430 -6.2430 -6.2226 -6.2201 -6.2058 -6.2058 1.4671 1.4671 1.4743 1.5254 1.8658 1.8658 2.2391 2.2391 2.7580 2.7662 2.7662 2.7980 2.9361 2.9361 2.9517 2.9576 3.1130 3.1130 3.2262 3.2262 3.4857 3.5096 3.5096 3.5267 4.0589 4.0589 4.1144 4.1557 4.2380 4.2380 4.3007 4.3556 4.3556 4.4082 4.4380 4.4380 4.6963 4.7407 4.7407 4.7789 4.7789 4.7824 4.9613 4.9613 4.9674 5.0272 5.0272 5.0460 5.9965 5.9965 6.0505 6.0519 6.0519 6.0823 8.3729 8.3729 8.3797 8.4354 8.6661 8.6661 9.1124 9.1124 9.1609 9.1930 10.1262 10.1262 11.3847 11.4222 k = 0.3163 0.3163 0.3163 ( 6869 PWs) bands (ev): -48.5282 -48.5282 -26.1546 -26.1546 -24.0728 -24.0728 -24.0728 -24.0728 -6.5772 -6.5772 -6.2497 -6.2497 -6.2293 -6.2269 -6.2119 -6.2119 1.4731 1.4731 1.4826 1.5336 1.8295 1.8295 2.2351 2.2351 2.7596 2.7734 2.7734 2.8037 2.9402 2.9402 2.9548 2.9630 3.1075 3.1075 3.2193 3.2193 3.4767 3.4992 3.4992 3.5152 4.0616 4.0616 4.1188 4.1658 4.2399 4.2399 4.3110 4.3534 4.3534 4.4122 4.4361 4.4361 4.6926 4.7430 4.7430 4.7548 4.7548 4.7812 4.9555 4.9555 4.9708 5.0199 5.0199 5.0472 6.0363 6.0363 6.0639 6.0655 6.0655 6.0942 8.3778 8.3778 8.3826 8.4388 8.7042 8.7042 9.1371 9.1371 9.1854 9.2164 10.1385 10.1385 11.3109 11.3492 k = 0.3265 0.3265 0.3265 ( 6863 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0729 -24.0729 -24.0729 -24.0729 -6.5554 -6.5554 -6.2561 -6.2561 -6.2358 -6.2335 -6.2178 -6.2178 1.4772 1.4772 1.4891 1.5396 1.7943 1.7943 2.2279 2.2279 2.7630 2.7815 2.7815 2.8100 2.9456 2.9456 2.9593 2.9692 3.1023 3.1023 3.2162 3.2162 3.4678 3.4888 3.4888 3.5036 4.0647 4.0647 4.1245 4.1765 4.2421 4.2421 4.3208 4.3510 4.3510 4.4160 4.4342 4.4342 4.6889 4.7313 4.7313 4.7456 4.7456 4.7793 4.9474 4.9474 4.9721 5.0141 5.0141 5.0465 6.0685 6.0685 6.0810 6.0893 6.0893 6.1097 8.3828 8.3828 8.3857 8.4421 8.7419 8.7419 9.1598 9.1598 9.2082 9.2379 10.1512 10.1512 11.2332 11.2722 k = 0.3367 0.3367 0.3367 ( 6863 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0729 -24.0729 -24.0729 -24.0729 -6.5341 -6.5341 -6.2623 -6.2623 -6.2420 -6.2398 -6.2236 -6.2236 1.4794 1.4794 1.4939 1.5434 1.7603 1.7603 2.2178 2.2178 2.7682 2.7904 2.7904 2.8168 2.9521 2.9521 2.9650 2.9759 3.0973 3.0973 3.2168 3.2168 3.4589 3.4785 3.4785 3.4922 4.0678 4.0678 4.1312 4.1878 4.2445 4.2445 4.3300 4.3484 4.3484 4.4193 4.4323 4.4323 4.6852 4.7106 4.7106 4.7467 4.7467 4.7770 4.9372 4.9372 4.9714 5.0088 5.0088 5.0437 6.0910 6.0910 6.1015 6.1252 6.1252 6.1286 8.3881 8.3881 8.3891 8.4455 8.7790 8.7790 9.1801 9.1801 9.2287 9.2569 10.1646 10.1646 11.1529 11.1923 k = 0.3469 0.3469 0.3469 ( 6881 PWs) bands (ev): -48.5283 -48.5283 -26.1548 -26.1548 -24.0730 -24.0730 -24.0730 -24.0730 -6.5134 -6.5134 -6.2683 -6.2683 -6.2480 -6.2459 -6.2292 -6.2292 1.4799 1.4799 1.4971 1.5452 1.7277 1.7277 2.2051 2.2051 2.7751 2.7999 2.7999 2.8242 2.9593 2.9593 2.9716 2.9828 3.0924 3.0924 3.2209 3.2209 3.4501 3.4682 3.4682 3.4809 4.0711 4.0711 4.1389 4.1996 4.2472 4.2472 4.3386 4.3456 4.3456 4.4223 4.4302 4.4302 4.6814 4.6920 4.6920 4.7474 4.7474 4.7741 4.9254 4.9254 4.9686 5.0031 5.0031 5.0387 6.1133 6.1133 6.1253 6.1509 6.1633 6.1633 8.3930 8.3937 8.3937 8.4490 8.8151 8.8151 9.1977 9.1977 9.2466 9.2731 10.1790 10.1790 11.0713 11.1109 k = 0.3571 0.3571 0.3571 ( 6881 PWs) bands (ev): -48.5283 -48.5283 -26.1548 -26.1548 -24.0731 -24.0731 -24.0731 -24.0731 -6.4934 -6.4934 -6.2739 -6.2739 -6.2537 -6.2517 -6.2346 -6.2346 1.4789 1.4789 1.4991 1.5453 1.6968 1.6968 2.1903 2.1903 2.7836 2.8101 2.8101 2.8320 2.9673 2.9673 2.9789 2.9899 3.0876 3.0876 3.2281 3.2281 3.4416 3.4580 3.4580 3.4698 4.0744 4.0744 4.1477 4.2119 4.2502 4.2502 4.3426 4.3426 4.3466 4.4248 4.4281 4.4281 4.6759 4.6759 4.6777 4.7478 4.7478 4.7709 4.9126 4.9126 4.9639 4.9968 4.9968 5.0316 6.1379 6.1379 6.1522 6.1763 6.2008 6.2008 8.3975 8.3998 8.3998 8.4529 8.8499 8.8499 9.2121 9.2121 9.2613 9.2861 10.1944 10.1944 10.9898 11.0294 k = 0.3673 0.3673 0.3673 ( 6875 PWs) bands (ev): -48.5282 -48.5282 -26.1548 -26.1548 -24.0731 -24.0731 -24.0731 -24.0731 -6.4741 -6.4741 -6.2793 -6.2793 -6.2590 -6.2571 -6.2398 -6.2398 1.4766 1.4766 1.4998 1.5438 1.6677 1.6677 2.1738 2.1738 2.7934 2.8207 2.8207 2.8403 2.9757 2.9757 2.9866 2.9969 3.0830 3.0830 3.2379 3.2379 3.4333 3.4480 3.4480 3.4590 4.0775 4.0775 4.1576 4.2246 4.2535 4.2535 4.3394 4.3394 4.3541 4.4258 4.4258 4.4268 4.6623 4.6623 4.6743 4.7479 4.7479 4.7675 4.8990 4.8990 4.9574 4.9894 4.9894 5.0224 6.1647 6.1647 6.1817 6.2043 6.2372 6.2372 8.4026 8.4065 8.4065 8.4571 8.8832 8.8832 9.2230 9.2230 9.2724 9.2955 10.2109 10.2109 10.9099 10.9491 k = 0.3776 0.3776 0.3776 ( 6878 PWs) bands (ev): -48.5283 -48.5283 -26.1549 -26.1549 -24.0732 -24.0732 -24.0732 -24.0732 -6.4556 -6.4556 -6.2843 -6.2843 -6.2641 -6.2623 -6.2448 -6.2448 1.4732 1.4732 1.4996 1.5411 1.6405 1.6405 2.1562 2.1562 2.8043 2.8315 2.8315 2.8489 2.9844 2.9844 2.9944 3.0037 3.0787 3.0787 3.2496 3.2496 3.4254 3.4383 3.4383 3.4486 4.0805 4.0805 4.1683 4.2376 4.2570 4.2570 4.3360 4.3360 4.3610 4.4234 4.4234 4.4282 4.6513 4.6513 4.6711 4.7477 4.7477 4.7637 4.8850 4.8850 4.9494 4.9808 4.9808 5.0112 6.1934 6.1934 6.2133 6.2345 6.2721 6.2721 8.4085 8.4138 8.4138 8.4619 8.9146 8.9146 9.2299 9.2299 9.2794 9.3007 10.2285 10.2285 10.8330 10.8714 k = 0.3878 0.3878 0.3878 ( 6881 PWs) bands (ev): -48.5283 -48.5283 -26.1549 -26.1549 -24.0732 -24.0732 -24.0732 -24.0732 -6.4380 -6.4380 -6.2889 -6.2889 -6.2687 -6.2671 -6.2497 -6.2497 1.4689 1.4689 1.4987 1.5373 1.6154 1.6154 2.1381 2.1381 2.8159 2.8424 2.8424 2.8577 2.9932 2.9932 3.0021 3.0101 3.0745 3.0745 3.2628 3.2628 3.4178 3.4288 3.4288 3.4386 4.0832 4.0832 4.1799 4.2506 4.2608 4.2608 4.3326 4.3326 4.3675 4.4210 4.4210 4.4291 4.6428 4.6428 4.6683 4.7473 4.7473 4.7598 4.8707 4.8707 4.9402 4.9710 4.9710 4.9985 6.2235 6.2235 6.2464 6.2662 6.3053 6.3053 8.4154 8.4220 8.4220 8.4672 8.9439 8.9439 9.2326 9.2326 9.2820 9.3015 10.2472 10.2472 10.7604 10.7976 k = 0.3980 0.3980 0.3980 ( 6869 PWs) bands (ev): -48.5282 -48.5282 -26.1549 -26.1549 -24.0733 -24.0733 -24.0733 -24.0733 -6.4213 -6.4213 -6.2933 -6.2933 -6.2730 -6.2715 -6.2544 -6.2544 1.4639 1.4639 1.4972 1.5329 1.5925 1.5925 2.1198 2.1198 2.8280 2.8532 2.8532 2.8665 3.0019 3.0019 3.0095 3.0162 3.0708 3.0708 3.2769 3.2769 3.4108 3.4198 3.4198 3.4292 4.0855 4.0855 4.1923 4.2636 4.2647 4.2647 4.3292 4.3292 4.3734 4.4186 4.4186 4.4293 4.6369 4.6369 4.6662 4.7466 4.7466 4.7557 4.8566 4.8566 4.9302 4.9603 4.9603 4.9844 6.2543 6.2543 6.2804 6.2989 6.3367 6.3367 8.4232 8.4310 8.4310 8.4732 8.9710 8.9710 9.2309 9.2309 9.2798 9.2977 10.2666 10.2666 10.6933 10.7289 k = 0.4082 0.4082 0.4082 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0733 -24.0733 -24.0733 -24.0733 -6.4057 -6.4057 -6.2972 -6.2972 -6.2770 -6.2756 -6.2590 -6.2590 1.4584 1.4584 1.4955 1.5279 1.5719 1.5719 2.1019 2.1019 2.8404 2.8637 2.8637 2.8751 3.0102 3.0102 3.0164 3.0217 3.0673 3.0673 3.2913 3.2913 3.4042 3.4113 3.4113 3.4204 4.0873 4.0873 4.2053 4.2687 4.2687 4.2762 4.3260 4.3260 4.3787 4.4163 4.4163 4.4289 4.6332 4.6332 4.6646 4.7457 4.7457 4.7514 4.8429 4.8429 4.9196 4.9487 4.9487 4.9693 6.2851 6.2851 6.3146 6.3316 6.3660 6.3660 8.4321 8.4409 8.4409 8.4798 8.9954 8.9954 9.2248 9.2248 9.2728 9.2892 10.2867 10.2867 10.6327 10.6663 k = 0.4184 0.4184 0.4184 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0734 -24.0734 -24.0734 -24.0734 -6.3911 -6.3911 -6.3008 -6.3008 -6.2805 -6.2793 -6.2635 -6.2635 1.4526 1.4526 1.4936 1.5226 1.5537 1.5537 2.0847 2.0847 2.8526 2.8737 2.8737 2.8835 3.0181 3.0181 3.0227 3.0266 3.0644 3.0644 3.3055 3.3055 3.3983 3.4033 3.4033 3.4123 4.0887 4.0887 4.2188 4.2726 4.2726 4.2883 4.3231 4.3231 4.3835 4.4141 4.4141 4.4277 4.6317 4.6317 4.6640 4.7442 4.7442 4.7470 4.8301 4.8301 4.9089 4.9366 4.9366 4.9536 6.3151 6.3151 6.3482 6.3638 6.3931 6.3931 8.4420 8.4516 8.4516 8.4871 9.0169 9.0169 9.2149 9.2149 9.2612 9.2764 10.3070 10.3070 10.5793 10.6104 k = 0.4286 0.4286 0.4286 ( 6869 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0734 -24.0734 -24.0734 -24.0734 -6.3776 -6.3776 -6.3039 -6.3039 -6.2836 -6.2825 -6.2679 -6.2679 1.4467 1.4467 1.4917 1.5173 1.5379 1.5379 2.0688 2.0688 2.8645 2.8829 2.8829 2.8914 3.0253 3.0253 3.0281 3.0308 3.0619 3.0619 3.3192 3.3192 3.3930 3.3961 3.3961 3.4049 4.0896 4.0896 4.2327 4.2762 4.2762 4.2994 4.3207 4.3207 4.3878 4.4121 4.4121 4.4258 4.6321 4.6321 4.6644 4.7418 4.7418 4.7425 4.8188 4.8188 4.8985 4.9241 4.9241 4.9377 6.3435 6.3435 6.3805 6.3945 6.4180 6.4180 8.4529 8.4630 8.4630 8.4947 9.0352 9.0352 9.2018 9.2018 9.2458 9.2598 10.3270 10.3270 10.5336 10.5617 k = 0.4388 0.4388 0.4388 ( 6863 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0734 -24.0734 -24.0734 -24.0734 -6.3653 -6.3653 -6.3067 -6.3067 -6.2864 -6.2854 -6.2723 -6.2723 1.4408 1.4408 1.4900 1.5120 1.5245 1.5245 2.0542 2.0542 2.8758 2.8914 2.8914 2.8986 3.0315 3.0315 3.0328 3.0344 3.0601 3.0601 3.3318 3.3318 3.3884 3.3896 3.3896 3.3983 4.0901 4.0901 4.2467 4.2795 4.2795 4.3093 4.3189 4.3189 4.3916 4.4103 4.4103 4.4232 4.6342 4.6342 4.6660 4.7377 4.7380 4.7380 4.8098 4.8098 4.8886 4.9116 4.9116 4.9221 6.3697 6.3697 6.4107 6.4230 6.4404 6.4404 8.4647 8.4750 8.4750 8.5026 9.0497 9.0497 9.1870 9.1870 9.2275 9.2404 10.3462 10.3462 10.4957 10.5204 k = 0.4490 0.4490 0.4490 ( 6845 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0734 -24.0734 -24.0734 -24.0734 -6.3541 -6.3541 -6.3090 -6.3090 -6.2887 -6.2879 -6.2766 -6.2766 1.4353 1.4353 1.4886 1.5071 1.5135 1.5135 2.0415 2.0415 2.8862 2.8988 2.8988 2.9050 3.0364 3.0364 3.0365 3.0373 3.0591 3.0591 3.3430 3.3430 3.3841 3.3841 3.3846 3.3926 4.0903 4.0903 4.2608 4.2822 4.2822 4.3174 4.3179 4.3179 4.3949 4.4088 4.4088 4.4201 4.6378 4.6378 4.6689 4.7325 4.7325 4.7326 4.8036 4.8036 4.8798 4.8995 4.8995 4.9074 6.3928 6.3928 6.4380 6.4485 6.4602 6.4602 8.4769 8.4871 8.4871 8.5104 9.0597 9.0597 9.1724 9.1724 9.2077 9.2194 10.3641 10.3641 10.4652 10.4864 k = 0.4592 0.4592 0.4592 ( 6830 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3441 -6.3441 -6.3109 -6.3109 -6.2906 -6.2899 -6.2810 -6.2810 1.4303 1.4303 1.4877 1.5025 1.5047 1.5047 2.0307 2.0307 2.8954 2.9052 2.9052 2.9103 3.0394 3.0396 3.0400 3.0400 3.0589 3.0589 3.3523 3.3523 3.3798 3.3798 3.3816 3.3878 4.0903 4.0903 4.2745 4.2841 4.2841 4.3175 4.3175 4.3234 4.3977 4.4076 4.4076 4.4167 4.6426 4.6426 4.6731 4.7254 4.7254 4.7270 4.8004 4.8004 4.8723 4.8882 4.8882 4.8939 6.4122 6.4122 6.4617 6.4703 6.4770 6.4770 8.4891 8.4987 8.4987 8.5173 9.0643 9.0643 9.1603 9.1603 9.1882 9.1984 10.3799 10.3799 10.4418 10.4593 k = 0.4694 0.4694 0.4694 ( 6830 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3355 -6.3355 -6.3123 -6.3123 -6.2920 -6.2915 -6.2852 -6.2852 1.4261 1.4261 1.4872 1.4981 1.4981 1.4984 2.0222 2.0222 2.9033 2.9102 2.9102 2.9143 3.0413 3.0414 3.0420 3.0420 3.0595 3.0595 3.3591 3.3591 3.3771 3.3771 3.3793 3.3838 4.0901 4.0901 4.2854 4.2854 4.2875 4.3176 4.3176 4.3268 4.4000 4.4066 4.4066 4.4132 4.6483 4.6483 4.6785 4.7171 4.7171 4.7210 4.7995 4.7995 4.8665 4.8781 4.8781 4.8823 6.4277 6.4277 6.4811 6.4877 6.4907 6.4907 8.5008 8.5091 8.5091 8.5229 9.0637 9.0637 9.1526 9.1526 9.1708 9.1790 10.3930 10.3930 10.4251 10.4390 k = 0.4796 0.4796 0.4796 ( 6836 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3285 -6.3285 -6.3132 -6.3132 -6.2930 -6.2927 -6.2892 -6.2892 1.4229 1.4229 1.4874 1.4934 1.4934 1.4949 2.0160 2.0160 2.9096 2.9139 2.9139 2.9169 3.0424 3.0427 3.0430 3.0430 3.0605 3.0605 3.3627 3.3627 3.3764 3.3764 3.3779 3.3808 4.0898 4.0898 4.2862 4.2862 4.2995 4.3179 4.3179 4.3271 4.4019 4.4060 4.4060 4.4101 4.6542 4.6542 4.6849 4.7089 4.7089 4.7143 4.8000 4.8000 4.8627 4.8699 4.8699 4.8730 6.4388 6.4388 6.4958 6.5002 6.5008 6.5008 8.5111 8.5175 8.5175 8.5264 9.0596 9.0596 9.1489 9.1489 9.1573 9.1631 10.4027 10.4027 10.4144 10.4249 k = 0.4898 0.4898 0.4898 ( 6848 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3237 -6.3237 -6.3135 -6.3135 -6.2936 -6.2934 -6.2924 -6.2924 1.4210 1.4210 1.4883 1.4907 1.4907 1.4920 2.0122 2.0122 2.9141 2.9161 2.9161 2.9177 3.0432 3.0433 3.0434 3.0434 3.0613 3.0613 3.3638 3.3638 3.3771 3.3771 3.3773 3.3787 4.0896 4.0896 4.2865 4.2865 4.3099 4.3183 4.3183 4.3243 4.4036 4.4055 4.4055 4.4075 4.6592 4.6592 4.6920 4.7023 4.7023 4.7071 4.8010 4.8010 4.8613 4.8644 4.8644 4.8663 6.4455 6.4455 6.5052 6.5070 6.5070 6.5075 8.5193 8.5229 8.5229 8.5272 9.0555 9.0555 9.1476 9.1476 9.1492 9.1522 10.4083 10.4083 10.4093 10.4150 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3220 -6.3220 -6.3134 -6.3134 -6.2937 -6.2937 -6.2937 -6.2937 1.4203 1.4203 1.4898 1.4898 1.4898 1.4898 2.0109 2.0109 2.9168 2.9168 2.9168 2.9168 3.0434 3.0434 3.0434 3.0434 3.0616 3.0616 3.3639 3.3639 3.3775 3.3775 3.3775 3.3775 4.0895 4.0895 4.2866 4.2866 4.3184 4.3184 4.3184 4.3184 4.4053 4.4053 4.4053 4.4053 4.6613 4.6613 4.6995 4.6995 4.6995 4.6995 4.8014 4.8014 4.8624 4.8624 4.8624 4.8624 6.4477 6.4477 6.5091 6.5091 6.5091 6.5091 8.5248 8.5248 8.5248 8.5248 9.0538 9.0538 9.1474 9.1474 9.1474 9.1474 10.4095 10.4095 10.4095 10.4095 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3220 -6.3220 -6.3134 -6.3134 -6.2937 -6.2937 -6.2937 -6.2937 1.4203 1.4203 1.4898 1.4898 1.4898 1.4898 2.0109 2.0109 2.9168 2.9168 2.9168 2.9168 3.0434 3.0434 3.0434 3.0434 3.0616 3.0616 3.3639 3.3639 3.3775 3.3775 3.3775 3.3775 4.0895 4.0895 4.2866 4.2866 4.3184 4.3184 4.3184 4.3184 4.4053 4.4053 4.4053 4.4053 4.6613 4.6613 4.6995 4.6995 4.6995 4.6995 4.8014 4.8014 4.8624 4.8624 4.8624 4.8624 6.4477 6.4477 6.5091 6.5091 6.5091 6.5091 8.5248 8.5248 8.5248 8.5248 9.0538 9.0538 9.1474 9.1474 9.1474 9.1474 10.4095 10.4095 10.4095 10.4095 k = 0.4875 0.5000 0.4875 ( 6852 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3238 -6.3236 -6.3136 -6.3134 -6.2937 -6.2935 -6.2924 -6.2923 1.4210 1.4210 1.4884 1.4902 1.4911 1.4920 2.0122 2.0122 2.9142 2.9156 2.9166 2.9177 3.0429 3.0431 3.0435 3.0437 3.0613 3.0613 3.3638 3.3639 3.3770 3.3772 3.3772 3.3787 4.0896 4.0896 4.2865 4.2865 4.3102 4.3163 4.3200 4.3241 4.4036 4.4050 4.4060 4.4074 4.6591 4.6592 4.6925 4.7002 4.7040 4.7070 4.8010 4.8010 4.8612 4.8638 4.8648 4.8665 6.4455 6.4455 6.5052 6.5068 6.5069 6.5078 8.5190 8.5223 8.5236 8.5274 9.0554 9.0556 9.1475 9.1481 9.1490 9.1520 10.4080 10.4091 10.4096 10.4141 k = 0.4750 0.5000 0.4750 ( 6840 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3287 -6.3280 -6.3140 -6.3128 -6.2933 -6.2929 -6.2892 -6.2887 1.4229 1.4230 1.4877 1.4923 1.4942 1.4950 2.0159 2.0160 2.9098 2.9129 2.9147 2.9168 3.0412 3.0419 3.0437 3.0442 3.0602 3.0610 3.3624 3.3635 3.3760 3.3764 3.3778 3.3807 4.0898 4.0898 4.2861 4.2862 4.3001 4.3140 4.3208 4.3275 4.4019 4.4051 4.4066 4.4101 4.6536 4.6542 4.6863 4.7048 4.7122 4.7143 4.8000 4.8001 4.8623 4.8690 4.8699 4.8741 6.4387 6.4387 6.4954 6.4990 6.5007 6.5026 8.5088 8.5175 8.5179 8.5281 9.0594 9.0604 9.1489 9.1493 9.1567 9.1627 10.4038 10.4070 10.4124 10.4190 k = 0.4625 0.5000 0.4625 ( 6836 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3355 -6.3344 -6.3141 -6.3116 -6.2927 -6.2919 -6.2852 -6.2841 1.4260 1.4262 1.4879 1.4960 1.4983 1.4994 2.0221 2.0223 2.9036 2.9089 2.9114 2.9143 3.0379 3.0397 3.0435 3.0448 3.0587 3.0611 3.3585 3.3616 3.3748 3.3770 3.3794 3.3839 4.0900 4.0901 4.2848 4.2854 4.2892 4.3116 4.3200 4.3293 4.3999 4.4055 4.4073 4.4135 4.6467 4.6480 4.6812 4.7112 4.7206 4.7227 4.7992 4.7998 4.8654 4.8770 4.8775 4.8847 6.4271 6.4274 6.4801 6.4856 6.4912 6.4940 8.4947 8.5072 8.5123 8.5274 9.0635 9.0670 9.1508 9.1524 9.1701 9.1787 10.3973 10.4018 10.4185 10.4264 k = 0.4500 0.5000 0.4500 ( 6828 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0734 -24.0734 -6.3437 -6.3421 -6.3142 -6.3102 -6.2919 -6.2904 -6.2809 -6.2792 1.4302 1.4305 1.4890 1.5015 1.5028 1.5060 2.0307 2.0310 2.8960 2.9035 2.9067 2.9103 3.0329 3.0363 3.0427 3.0449 3.0575 3.0623 3.3516 3.3569 3.3750 3.3786 3.3827 3.3882 4.0902 4.0904 4.2749 4.2841 4.2857 4.3093 4.3169 4.3308 4.3977 4.4061 4.4079 4.4172 4.6397 4.6415 4.6775 4.7184 4.7263 4.7341 4.7995 4.8007 4.8704 4.8869 4.8875 4.8972 6.4107 6.4113 6.4600 6.4674 6.4786 6.4822 8.4781 8.4939 8.5056 8.5254 9.0654 9.0737 9.1526 9.1584 9.1879 9.1988 10.3894 10.3950 10.4275 10.4370 k = 0.4375 0.5000 0.4375 ( 6836 PWs) bands (ev): -48.5280 -48.5280 -26.1550 -26.1550 -24.0735 -24.0735 -24.0734 -24.0734 -6.3528 -6.3509 -6.3144 -6.3087 -6.2907 -6.2882 -6.2764 -6.2740 1.4352 1.4357 1.4912 1.5082 1.5085 1.5145 2.0414 2.0420 2.8870 2.8970 2.9007 2.9051 3.0262 3.0315 3.0410 3.0438 3.0575 3.0645 3.3423 3.3495 3.3765 3.3807 3.3877 3.3936 4.0902 4.0906 4.2617 4.2823 4.2843 4.3072 4.3114 4.3326 4.3953 4.4068 4.4085 4.4208 4.6332 4.6351 4.6751 4.7256 4.7309 4.7461 4.8009 4.8033 4.8773 4.8976 4.8998 4.9108 6.3895 6.3904 6.4359 6.4450 6.4633 6.4675 8.4603 8.4791 8.4979 8.5220 9.0635 9.0787 9.1550 9.1669 9.2083 9.2212 10.3812 10.3878 10.4400 10.4508 k = 0.4250 0.5000 0.4250 ( 6854 PWs) bands (ev): -48.5281 -48.5281 -26.1550 -26.1550 -24.0735 -24.0735 -24.0734 -24.0734 -6.3627 -6.3607 -6.3148 -6.3076 -6.2888 -6.2854 -6.2717 -6.2686 1.4408 1.4412 1.4948 1.5144 1.5172 1.5246 2.0541 2.0552 2.8769 2.8894 2.8936 2.8989 3.0179 3.0251 3.0386 3.0412 3.0588 3.0677 3.3308 3.3398 3.3790 3.3833 3.3940 3.4001 4.0899 4.0905 4.2482 4.2798 4.2826 4.3042 4.3057 4.3347 4.3928 4.4075 4.4091 4.4241 4.6276 4.6292 4.6740 4.7327 4.7346 4.7583 4.8035 4.8077 4.8861 4.9087 4.9145 4.9248 6.3638 6.3649 6.4087 6.4192 6.4455 6.4504 8.4423 8.4637 8.4894 8.5175 9.0573 9.0803 9.1583 9.1772 9.2293 9.2438 10.3738 10.3812 10.4562 10.4682 k = 0.4125 0.5000 0.4125 ( 6854 PWs) bands (ev): -48.5281 -48.5281 -26.1550 -26.1550 -24.0735 -24.0734 -24.0733 -24.0733 -6.3733 -6.3712 -6.3158 -6.3071 -6.2862 -6.2819 -6.2668 -6.2631 1.4467 1.4468 1.4999 1.5216 1.5273 1.5365 2.0687 2.0704 2.8658 2.8811 2.8856 2.8920 3.0085 3.0175 3.0355 3.0377 3.0613 3.0715 3.3175 3.3282 3.3825 3.3867 3.4014 3.4075 4.0892 4.0899 4.2349 4.2764 4.2803 4.2962 4.3049 4.3373 4.3903 4.4082 4.4097 4.4270 4.6232 4.6240 4.6742 4.7378 4.7394 4.7705 4.8071 4.8137 4.8967 4.9196 4.9312 4.9387 6.3343 6.3353 6.3792 6.3907 6.4254 6.4308 8.4251 8.4487 8.4802 8.5119 9.0468 9.0771 9.1626 9.1881 9.2489 9.2651 10.3682 10.3763 10.4767 10.4897 k = 0.4000 0.5000 0.4000 ( 6870 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0734 -24.0734 -24.0733 -24.0733 -6.3845 -6.3823 -6.3172 -6.3074 -6.2827 -6.2777 -6.2615 -6.2574 1.4517 1.4529 1.5069 1.5297 1.5390 1.5499 2.0848 2.0874 2.8541 2.8720 2.8768 2.8844 2.9982 3.0085 3.0318 3.0336 3.0643 3.0759 3.3024 3.3148 3.3869 3.3908 3.4098 3.4158 4.0878 4.0885 4.2223 4.2719 4.2775 4.2882 4.3046 4.3401 4.3880 4.4088 4.4102 4.4292 4.6196 4.6201 4.6755 4.7409 4.7456 4.7822 4.8116 4.8211 4.9090 4.9297 4.9486 4.9530 6.3017 6.3023 6.3481 6.3601 6.4031 6.4088 8.4091 8.4347 8.4705 8.5054 9.0320 9.0685 9.1672 9.1984 9.2656 9.2836 10.3652 10.3741 10.5020 10.5157 k = 0.3875 0.5000 0.3875 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0734 -24.0734 -24.0732 -24.0732 -6.3964 -6.3942 -6.3192 -6.3087 -6.2782 -6.2727 -6.2559 -6.2514 1.4557 1.4588 1.5159 1.5390 1.5522 1.5648 2.1022 2.1058 2.8418 2.8623 2.8674 2.8763 2.9873 2.9986 3.0278 3.0293 3.0679 3.0807 3.2859 3.2999 3.3921 3.3957 3.4190 3.4247 4.0855 4.0860 4.2107 4.2658 4.2744 4.2815 4.3047 4.3432 4.3859 4.4095 4.4107 4.4308 4.6161 4.6185 4.6778 4.7441 4.7514 4.7927 4.8174 4.8297 4.9228 4.9388 4.9620 4.9716 6.2672 6.2672 6.3159 6.3279 6.3786 6.3846 8.3947 8.4221 8.4604 8.4981 9.0131 9.0545 9.1711 9.2070 9.2785 9.2985 10.3655 10.3754 10.5325 10.5466 k = 0.3750 0.5000 0.3750 ( 6870 PWs) bands (ev): -48.5282 -48.5282 -26.1549 -26.1549 -24.0734 -24.0734 -24.0732 -24.0732 -6.4088 -6.4066 -6.3217 -6.3108 -6.2729 -6.2671 -6.2500 -6.2451 1.4588 1.4643 1.5267 1.5492 1.5667 1.5811 2.1206 2.1255 2.8292 2.8521 2.8575 2.8679 2.9760 2.9879 3.0236 3.0248 3.0717 3.0859 3.2679 3.2837 3.3983 3.4015 3.4288 3.4343 4.0822 4.0823 4.2006 4.2584 4.2711 4.2764 4.3050 4.3465 4.3842 4.4100 4.4110 4.4318 4.6137 4.6186 4.6811 4.7475 4.7565 4.8012 4.8248 4.8389 4.9379 4.9467 4.9723 4.9930 6.2308 6.2316 6.2829 6.2947 6.3519 6.3581 8.3820 8.4110 8.4500 8.4902 8.9902 9.0355 9.1731 9.2129 9.2869 9.3091 10.3697 10.3806 10.5683 10.5826 k = 0.3625 0.5000 0.3625 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1549 -26.1549 -24.0734 -24.0734 -24.0731 -24.0731 -6.4216 -6.4195 -6.3249 -6.3136 -6.2670 -6.2609 -6.2436 -6.2385 1.4609 1.4693 1.5390 1.5604 1.5825 1.5986 2.1397 2.1460 2.8164 2.8417 2.8474 2.8594 2.9645 2.9765 3.0193 3.0206 3.0759 3.0913 3.2487 3.2664 3.4053 3.4082 3.4393 3.4444 4.0767 4.0778 4.1921 4.2505 4.2678 4.2725 4.3052 4.3498 4.3831 4.4105 4.4113 4.4323 4.6125 4.6204 4.6854 4.7514 4.7610 4.8077 4.8337 4.8485 4.9506 4.9564 4.9803 5.0157 6.1941 6.1960 6.2495 6.2609 6.3233 6.3295 8.3713 8.4017 8.4395 8.4817 8.9638 9.0119 9.1722 9.2154 9.2909 9.3155 10.3780 10.3900 10.6099 10.6241 k = 0.3500 0.5000 0.3500 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1549 -26.1549 -24.0734 -24.0733 -24.0730 -24.0730 -6.4349 -6.4328 -6.3285 -6.3171 -6.2604 -6.2541 -6.2369 -6.2316 1.4620 1.4734 1.5524 1.5725 1.5995 1.6171 2.1592 2.1671 2.8036 2.8311 2.8371 2.8508 2.9530 2.9645 3.0153 3.0166 3.0803 3.0969 3.2285 3.2482 3.4132 3.4159 3.4503 3.4549 4.0697 4.0720 4.1854 4.2427 4.2645 4.2696 4.3053 4.3532 4.3826 4.4109 4.4114 4.4323 4.6125 4.6239 4.6905 4.7557 4.7649 4.8123 4.8437 4.8581 4.9551 4.9734 4.9859 5.0392 6.1581 6.1611 6.2162 6.2269 6.2928 6.2989 8.3625 8.3941 8.4288 8.4728 8.9342 8.9843 9.1679 9.2139 9.2904 9.3175 10.3904 10.4036 10.6571 10.6711 k = 0.3375 0.5000 0.3375 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1548 -26.1548 -24.0733 -24.0733 -24.0729 -24.0729 -6.4485 -6.4465 -6.3327 -6.3212 -6.2533 -6.2469 -6.2298 -6.2244 1.4623 1.4767 1.5666 1.5853 1.6176 1.6364 2.1786 2.1883 2.7909 2.8206 2.8267 2.8422 2.9418 2.9523 3.0118 3.0133 3.0850 3.1028 3.2076 3.2295 3.4220 3.4246 3.4619 3.4659 4.0613 4.0650 4.1803 4.2355 4.2613 4.2676 4.3050 4.3565 4.3828 4.4111 4.4113 4.4318 4.6139 4.6290 4.6967 4.7604 4.7681 4.8157 4.8541 4.8673 4.9566 4.9889 4.9923 5.0633 6.1231 6.1274 6.1834 6.1932 6.2608 6.2665 8.3556 8.3882 8.4182 8.4634 8.9020 8.9532 9.1597 9.2081 9.2858 9.3155 10.4067 10.4212 10.7097 10.7235 k = 0.3250 0.5000 0.3250 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1548 -26.1548 -24.0733 -24.0733 -24.0729 -24.0729 -6.4625 -6.4605 -6.3373 -6.3259 -6.2457 -6.2392 -6.2224 -6.2169 1.4617 1.4791 1.5813 1.5987 1.6365 1.6564 2.1977 2.2093 2.7784 2.8102 2.8165 2.8338 2.9309 2.9400 3.0089 3.0105 3.0899 3.1087 3.1862 3.2106 3.4316 3.4342 3.4739 3.4773 4.0518 4.0568 4.1765 4.2288 4.2582 4.2665 4.3042 4.3598 4.3840 4.4112 4.4113 4.4309 4.6166 4.6356 4.7038 4.7656 4.7707 4.8180 4.8645 4.8757 4.9558 4.9892 5.0121 5.0879 6.0895 6.0954 6.1514 6.1600 6.2277 6.2330 8.3506 8.3839 8.4074 8.4535 8.8678 8.9193 9.1475 9.1980 9.2776 9.3098 10.4266 10.4426 10.7676 10.7812 k = 0.3125 0.5000 0.3125 ( 6874 PWs) bands (ev): -48.5282 -48.5282 -26.1548 -26.1548 -24.0733 -24.0733 -24.0728 -24.0728 -6.4766 -6.4748 -6.3424 -6.3310 -6.2378 -6.2311 -6.2147 -6.2092 1.4602 1.4803 1.5963 1.6125 1.6561 1.6768 2.2162 2.2298 2.7662 2.8001 2.8064 2.8256 2.9205 2.9276 3.0066 3.0084 3.0949 3.1147 3.1649 3.1920 3.4421 3.4449 3.4863 3.4890 4.0416 4.0476 4.1736 4.2227 4.2551 4.2663 4.3026 4.3627 4.3860 4.4109 4.4114 4.4296 4.6206 4.6435 4.7119 4.7711 4.7725 4.8194 4.8747 4.8830 4.9529 4.9866 5.0326 5.1126 6.0572 6.0649 6.1204 6.1276 6.1940 6.1988 8.3475 8.3810 8.3965 8.4431 8.8326 8.8835 9.1314 9.1834 9.2662 9.3008 10.4497 10.4671 10.8301 10.8436 k = 0.3000 0.5000 0.3000 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0732 -24.0732 -24.0727 -24.0727 -6.4909 -6.4892 -6.3478 -6.3366 -6.2295 -6.2226 -6.2066 -6.2012 1.4578 1.4803 1.6113 1.6265 1.6762 1.6973 2.2338 2.2494 2.7546 2.7906 2.7967 2.8176 2.9107 2.9154 3.0050 3.0065 3.1003 3.1205 3.1445 3.1743 3.4535 3.4567 3.4991 3.5011 4.0310 4.0377 4.1714 4.2171 4.2521 4.2670 4.3004 4.3654 4.3888 4.4107 4.4115 4.4282 4.6260 4.6523 4.7212 4.7735 4.7770 4.8200 4.8848 4.8889 4.9485 4.9813 5.0537 5.1375 6.0259 6.0356 6.0909 6.0963 6.1608 6.1650 8.3461 8.3791 8.3851 8.4321 8.7974 8.8467 9.1115 9.1648 9.2523 9.2889 10.4753 10.4942 10.8968 10.9102 k = 0.2875 0.5000 0.2875 ( 6852 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0732 -24.0732 -24.0726 -24.0726 -6.5053 -6.5036 -6.3535 -6.3424 -6.2209 -6.2139 -6.1984 -6.1930 1.4544 1.4790 1.6262 1.6404 1.6965 1.7179 2.2503 2.2679 2.7436 2.7817 2.7875 2.8100 2.9016 2.9036 3.0035 3.0045 3.1057 3.1205 3.1313 3.1583 3.4658 3.4695 3.5124 3.5135 4.0204 4.0273 4.1696 4.2119 4.2491 4.2684 4.2975 4.3677 4.3924 4.4104 4.4117 4.4267 4.6325 4.6619 4.7315 4.7737 4.7832 4.8195 4.8923 4.8947 4.9437 4.9735 5.0753 5.1623 5.9945 6.0064 6.0629 6.0663 6.1291 6.1331 8.3464 8.3730 8.3771 8.4211 8.7633 8.8097 9.0882 9.1425 9.2361 9.2745 10.5030 10.5233 10.9669 10.9805 k = 0.2750 0.5000 0.2750 ( 6852 PWs) bands (ev): -48.5282 -48.5282 -26.1546 -26.1546 -24.0732 -24.0732 -24.0725 -24.0725 -6.5197 -6.5182 -6.3594 -6.3486 -6.2121 -6.2050 -6.1899 -6.1847 1.4501 1.4765 1.6408 1.6541 1.7168 1.7381 2.2656 2.2851 2.7332 2.7737 2.7789 2.8027 2.8923 2.8930 3.0010 3.0014 3.1058 3.1113 3.1355 3.1452 3.4790 3.4835 3.5260 3.5263 4.0100 4.0166 4.1680 4.2071 4.2461 4.2705 4.2939 4.3692 4.3964 4.4102 4.4120 4.4253 4.6400 4.6718 4.7426 4.7729 4.7897 4.8181 4.8917 4.9044 4.9408 4.9636 5.0972 5.1869 5.9619 5.9754 6.0367 6.0380 6.1005 6.1046 8.3484 8.3599 8.3724 8.4119 8.7314 8.7738 9.0617 9.1168 9.2182 9.2582 10.5320 10.5538 11.0396 11.0538 k = 0.2625 0.5000 0.2625 ( 6870 PWs) bands (ev): -48.5282 -48.5282 -26.1546 -26.1546 -24.0731 -24.0731 -24.0724 -24.0724 -6.5340 -6.5326 -6.3655 -6.3550 -6.2032 -6.1959 -6.1813 -6.1763 1.4447 1.4726 1.6549 1.6674 1.7368 1.7579 2.2797 2.3010 2.7236 2.7665 2.7709 2.7957 2.8816 2.8850 2.9960 2.9962 3.0936 3.1169 3.1361 3.1417 3.4931 3.4986 3.5394 3.5400 3.9999 4.0059 4.1665 4.2025 4.2431 4.2729 4.2898 4.3699 4.4004 4.4100 4.4129 4.4245 4.6481 4.6819 4.7544 4.7710 4.7964 4.8157 4.8857 4.9137 4.9416 4.9523 5.1191 5.2112 5.9269 5.9407 6.0124 6.0124 6.0764 6.0808 8.3444 8.3525 8.3611 8.4079 8.7030 8.7401 9.0326 9.0882 9.1988 9.2401 10.5618 10.5851 11.1142 11.1291 k = 0.2500 0.5000 0.2500 ( 6886 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0731 -24.0731 -24.0723 -24.0723 -6.5482 -6.5469 -6.3718 -6.3615 -6.1941 -6.1867 -6.1725 -6.1678 1.4384 1.4673 1.6683 1.6801 1.7564 1.7771 2.2925 2.3154 2.7149 2.7603 2.7637 2.7891 2.8716 2.8776 2.9869 2.9882 3.0874 3.1219 3.1324 3.1483 3.5081 3.5148 3.5528 3.5544 3.9903 3.9953 4.1649 4.1983 4.2400 4.2755 4.2852 4.3693 4.4032 4.4099 4.4153 4.4246 4.6566 4.6918 4.7664 4.7679 4.8030 4.8128 4.8750 4.9205 4.9421 4.9462 5.1412 5.2350 5.8886 5.9016 5.9900 5.9901 6.0572 6.0622 8.3273 8.3420 8.3575 8.4096 8.6789 8.7097 9.0013 9.0574 9.1782 9.2206 10.5919 10.6165 11.1898 11.2058 k = 0.2375 0.5000 0.2375 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0731 -24.0731 -24.0722 -24.0722 -6.5623 -6.5610 -6.3781 -6.3682 -6.1849 -6.1775 -6.1638 -6.1593 1.4310 1.4607 1.6809 1.6920 1.7753 1.7953 2.3041 2.3286 2.7072 2.7553 2.7573 2.7830 2.8624 2.8708 2.9735 2.9774 3.0873 3.1260 3.1344 3.1550 3.5241 3.5322 3.5667 3.5693 3.9814 3.9850 4.1634 4.1944 4.2370 4.2783 4.2805 4.3675 4.4046 4.4101 4.4195 4.4259 4.6651 4.7015 4.7635 4.7782 4.8060 4.8129 4.8618 4.9161 4.9430 4.9540 5.1631 5.2581 5.8473 5.8585 5.9702 5.9707 6.0429 6.0485 8.3072 8.3171 8.3641 8.4149 8.6598 8.6837 8.9682 9.0249 9.1567 9.2001 10.6215 10.6475 11.2655 11.2829 k = 0.2250 0.5000 0.2250 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1545 -26.1545 -24.0731 -24.0730 -24.0721 -24.0721 -6.5760 -6.5749 -6.3845 -6.3749 -6.1758 -6.1682 -6.1550 -6.1508 1.4227 1.4528 1.6926 1.7030 1.7934 1.8126 2.3146 2.3406 2.7004 2.7513 2.7518 2.7774 2.8540 2.8645 2.9573 2.9642 3.0921 3.1307 3.1398 3.1616 3.5409 3.5506 3.5810 3.5846 3.9730 3.9750 4.1616 4.1908 4.2340 4.2755 4.2810 4.3643 4.4047 4.4104 4.4250 4.4283 4.6730 4.7103 4.7581 4.7883 4.8021 4.8193 4.8480 4.9028 4.9527 4.9641 5.1850 5.2804 5.8033 5.8123 5.9528 5.9544 6.0327 6.0389 8.2839 8.2879 8.3722 8.4225 8.6458 8.6629 8.9339 8.9912 9.1346 9.1787 10.6501 10.6775 11.3404 11.3595 k = 0.2125 0.5000 0.2125 ( 6868 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0730 -24.0730 -24.0720 -24.0720 -6.5894 -6.5884 -6.3908 -6.3816 -6.1667 -6.1591 -6.1462 -6.1424 1.4136 1.4437 1.7032 1.7129 1.8104 1.8286 2.3241 2.3514 2.6947 2.7471 2.7483 2.7723 2.8466 2.8588 2.9396 2.9497 3.1000 3.1372 3.1465 3.1682 3.5585 3.5701 3.5957 3.6004 3.9653 3.9654 4.1596 4.1876 4.2312 4.2706 4.2835 4.3600 4.4043 4.4109 4.4309 4.4317 4.6799 4.7172 4.7529 4.7942 4.7969 4.8265 4.8370 4.8884 4.9647 4.9763 5.2064 5.3016 5.7575 5.7639 5.9379 5.9409 6.0260 6.0326 8.2555 8.2574 8.3815 8.4319 8.6363 8.6475 8.8986 8.9568 9.1119 9.1567 10.6772 10.7060 11.4134 11.4347 k = 0.2000 0.5000 0.2000 ( 6866 PWs) bands (ev): -48.5282 -48.5282 -26.1544 -26.1544 -24.0730 -24.0730 -24.0719 -24.0719 -6.6024 -6.6015 -6.3970 -6.3882 -6.1578 -6.1501 -6.1376 -6.1341 1.4037 1.4335 1.7127 1.7218 1.8263 1.8434 2.3328 2.3612 2.6900 2.7431 2.7464 2.7679 2.8401 2.8536 2.9218 2.9346 3.1099 3.1449 3.1538 3.1748 3.5769 3.5903 3.6110 3.6167 3.9564 3.9583 4.1573 4.1847 4.2286 4.2659 4.2856 4.3549 4.4033 4.4116 4.4359 4.4368 4.6849 4.7190 4.7503 4.7910 4.7912 4.8330 4.8345 4.8754 4.9778 4.9901 5.2274 5.3215 5.7104 5.7141 5.9258 5.9304 6.0220 6.0290 8.2210 8.2280 8.3922 8.4427 8.6308 8.6375 8.8630 8.9224 9.0888 9.1342 10.7023 10.7324 11.4836 11.5072 k = 0.1875 0.5000 0.1875 ( 6874 PWs) bands (ev): -48.5283 -48.5283 -26.1543 -26.1543 -24.0730 -24.0730 -24.0719 -24.0718 -6.6150 -6.6141 -6.4031 -6.3948 -6.1490 -6.1414 -6.1291 -6.1260 1.3933 1.4223 1.7211 1.7295 1.8409 1.8569 2.3406 2.3700 2.6862 2.7397 2.7455 2.7642 2.8344 2.8489 2.9046 2.9198 3.1207 3.1529 3.1618 3.1812 3.5957 3.6110 3.6268 3.6337 3.9479 3.9519 4.1548 4.1820 4.2266 4.2615 4.2874 4.3492 4.4019 4.4125 4.4405 4.4426 4.6876 4.7132 4.7516 4.7811 4.7850 4.8368 4.8400 4.8671 4.9919 5.0053 5.2477 5.3396 5.6626 5.6635 5.9164 5.9229 6.0201 6.0274 8.1853 8.1965 8.4040 8.4547 8.6285 8.6325 8.8274 8.8884 9.0655 9.1113 10.7249 10.7563 11.5497 11.5761 k = 0.1750 0.5000 0.1750 ( 6870 PWs) bands (ev): -48.5283 -48.5283 -26.1543 -26.1543 -24.0729 -24.0729 -24.0718 -24.0718 -6.6270 -6.6263 -6.4090 -6.4011 -6.1404 -6.1329 -6.1209 -6.1182 1.3823 1.4105 1.7283 1.7360 1.8543 1.8690 2.3477 2.3779 2.6835 2.7367 2.7455 2.7614 2.8297 2.8448 2.8885 2.9056 3.1319 3.1608 3.1703 3.1874 3.6150 3.6319 3.6432 3.6514 3.9399 3.9461 4.1521 4.1797 4.2251 4.2576 4.2886 4.3433 4.4002 4.4138 4.4453 4.4479 4.6875 4.7022 4.7481 4.7763 4.7775 4.8360 4.8488 4.8673 5.0065 5.0212 5.2670 5.3558 5.6126 5.6147 5.9102 5.9187 6.0198 6.0274 8.1494 8.1637 8.4169 8.4676 8.6285 8.6317 8.7925 8.8557 9.0421 9.0882 10.7447 10.7772 11.6107 11.6401 k = 0.1625 0.5000 0.1625 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1543 -26.1543 -24.0729 -24.0729 -24.0717 -24.0717 -6.6385 -6.6378 -6.4147 -6.4073 -6.1322 -6.1247 -6.1129 -6.1106 1.3711 1.3980 1.7343 1.7414 1.8664 1.8797 2.3541 2.3848 2.6816 2.7339 2.7463 2.7595 2.8259 2.8412 2.8740 2.8926 3.1431 3.1683 3.1791 3.1934 3.6343 3.6525 3.6602 3.6700 3.9324 3.9408 4.1493 4.1778 4.2244 4.2541 4.2894 4.3375 4.3979 4.4154 4.4499 4.4528 4.6844 4.6884 4.7343 4.7675 4.7823 4.8343 4.8588 4.8736 5.0217 5.0373 5.2848 5.3695 5.5617 5.5671 5.9071 5.9177 6.0209 6.0286 8.1140 8.1303 8.4308 8.4813 8.6298 8.6342 8.7587 8.8250 9.0187 9.0650 10.7612 10.7948 11.6652 11.6979 k = 0.1500 0.5000 0.1500 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0729 -24.0729 -24.0716 -24.0716 -6.6493 -6.6487 -6.4201 -6.4132 -6.1242 -6.1170 -6.1053 -6.1032 1.3597 1.3853 1.7393 1.7457 1.8771 1.8891 2.3597 2.3905 2.6806 2.7312 2.7477 2.7585 2.8230 2.8381 2.8613 2.8809 3.1540 3.1754 3.1877 3.1991 3.6536 3.6723 3.6779 3.6897 3.9254 3.9358 4.1467 4.1762 4.2246 4.2512 4.2897 4.3320 4.3951 4.4173 4.4542 4.4569 4.6732 4.6787 4.7165 4.7547 4.7924 4.8357 4.8694 4.8824 5.0369 5.0530 5.3009 5.3806 5.5114 5.5203 5.9073 5.9202 6.0228 6.0306 8.0796 8.0970 8.4456 8.4955 8.6312 8.6387 8.7272 8.7975 8.9953 9.0416 10.7742 10.8087 11.7119 11.7484 k = 0.1375 0.5000 0.1375 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1542 -26.1542 -24.0728 -24.0728 -24.0715 -24.0715 -6.6595 -6.6589 -6.4252 -6.4188 -6.1167 -6.1097 -6.0980 -6.0963 1.3485 1.3724 1.7433 1.7491 1.8865 1.8973 2.3646 2.3952 2.6802 2.7284 2.7497 2.7584 2.8209 2.8355 2.8507 2.8707 3.1643 3.1822 3.1959 3.2045 3.6725 3.6912 3.6962 3.7101 3.9188 3.9311 4.1446 4.1749 4.2257 4.2489 4.2895 4.3270 4.3917 4.4195 4.4578 4.4604 4.6571 4.6710 4.6974 4.7395 4.8042 4.8409 4.8805 4.8923 5.0521 5.0680 5.3146 5.3886 5.4621 5.4748 5.9110 5.9258 6.0255 6.0333 8.0467 8.0645 8.4613 8.5098 8.6313 8.6417 8.7010 8.7746 8.9721 9.0183 10.7835 10.8187 11.7484 11.7904 k = 0.1250 0.5000 0.1250 ( 6854 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0715 -24.0714 -6.6689 -6.6684 -6.4300 -6.4241 -6.1096 -6.1029 -6.0911 -6.0898 1.3375 1.3596 1.7464 1.7515 1.8947 1.9042 2.3688 2.3987 2.6804 2.7256 2.7519 2.7590 2.8196 2.8334 2.8422 2.8621 3.1739 3.1887 3.2033 3.2094 3.6909 3.7092 3.7149 3.7308 3.9127 3.9264 4.1433 4.1739 4.2277 4.2473 4.2888 4.3226 4.3876 4.4220 4.4606 4.4633 4.6410 4.6620 4.6776 4.7227 4.8168 4.8491 4.8922 4.9030 5.0668 5.0818 5.3256 5.3929 5.4148 5.4311 5.9180 5.9345 6.0286 6.0364 8.0157 8.0334 8.4775 8.5233 8.6289 8.6353 8.6880 8.7579 8.9492 8.9950 10.7891 10.8245 11.7669 11.8107 k = 0.1125 0.5000 0.1125 ( 6858 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0714 -24.0714 -6.6776 -6.6772 -6.4344 -6.4290 -6.1030 -6.0967 -6.0848 -6.0837 1.3270 1.3472 1.7487 1.7533 1.9018 1.9100 2.3723 2.4010 2.6812 2.7227 2.7543 2.7600 2.8189 2.8314 2.8360 2.8550 3.1827 3.1948 3.2099 3.2140 3.7089 3.7266 3.7337 3.7510 3.9067 3.9214 4.1431 4.1732 4.2305 4.2464 4.2877 4.3189 4.3828 4.4247 4.4623 4.4656 4.6251 4.6522 4.6575 4.7049 4.8302 4.8593 4.9041 4.9142 5.0807 5.0941 5.3331 5.3667 5.3902 5.3969 5.9280 5.9456 6.0321 6.0399 7.9869 8.0039 8.4941 8.5346 8.6164 8.6246 8.6912 8.7483 8.9267 8.9717 10.7911 10.8263 11.7425 11.7503 k = 0.1000 0.5000 0.1000 ( 6834 PWs) bands (ev): -48.5281 -48.5281 -26.1541 -26.1541 -24.0728 -24.0728 -24.0713 -24.0713 -6.6854 -6.6851 -6.4384 -6.4336 -6.0969 -6.0911 -6.0789 -6.0781 1.3172 1.3353 1.7504 1.7544 1.9078 1.9149 2.3753 2.4021 2.6824 2.7199 2.7568 2.7612 2.8190 2.8291 2.8326 2.8494 3.1908 3.2006 3.2156 3.2181 3.7264 3.7433 3.7522 3.7703 3.9009 3.9161 4.1445 4.1728 4.2341 4.2464 4.2864 4.3160 4.3774 4.4271 4.4630 4.4676 4.6102 4.6375 4.6421 4.6864 4.8442 4.8712 4.9162 4.9257 5.0936 5.1049 5.3232 5.3324 5.3573 5.3959 5.9406 5.9584 6.0359 6.0436 7.9607 7.9765 8.5103 8.5408 8.5945 8.6215 8.7016 8.7447 8.9049 8.9486 10.7898 10.8240 11.6945 11.6959 k = 0.0875 0.5000 0.0875 ( 6862 PWs) bands (ev): -48.5282 -48.5282 -26.1541 -26.1541 -24.0728 -24.0728 -24.0713 -24.0713 -6.6925 -6.6922 -6.4419 -6.4377 -6.0913 -6.0861 -6.0737 -6.0730 1.3082 1.3242 1.7515 1.7549 1.9128 1.9188 2.3776 2.4022 2.6839 2.7171 2.7591 2.7625 2.8196 2.8267 2.8313 2.8451 3.1980 3.2058 3.2204 3.2216 3.7434 3.7592 3.7701 3.7882 3.8951 3.9101 4.1471 4.1727 4.2384 4.2475 4.2849 4.3135 4.3714 4.4286 4.4630 4.4694 4.5964 4.6182 4.6319 4.6674 4.8587 4.8839 4.9281 4.9374 5.1050 5.1136 5.2822 5.3068 5.3494 5.3926 5.9549 5.9720 6.0398 6.0475 7.9371 7.9515 8.5237 8.5392 8.5763 8.6241 8.7143 8.7450 8.8839 8.9257 10.7856 10.8181 11.6448 11.6500 k = 0.0750 0.5000 0.0750 ( 6866 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0728 -24.0727 -24.0712 -24.0712 -6.6986 -6.6984 -6.4450 -6.4413 -6.0864 -6.0818 -6.0690 -6.0685 1.3002 1.3140 1.7522 1.7551 1.9169 1.9219 2.3796 2.4015 2.6856 2.7144 2.7613 2.7638 2.8206 2.8254 2.8307 2.8418 3.2044 3.2106 3.2242 3.2247 3.7599 3.7744 3.7870 3.8043 3.8893 3.9034 4.1512 4.1729 4.2433 4.2499 4.2835 4.3114 4.3652 4.4276 4.4637 4.4711 4.5836 4.6009 4.6220 4.6482 4.8739 4.8973 4.9395 4.9491 5.1144 5.1203 5.2449 5.2747 5.3492 5.3875 5.9699 5.9854 6.0439 6.0517 7.9164 7.9292 8.5268 8.5305 8.5709 8.6333 8.7277 8.7470 8.8642 8.9030 10.7794 10.8093 11.6021 11.6091 k = 0.0625 0.5000 0.0625 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0712 -24.0712 -6.7038 -6.7036 -6.4475 -6.4445 -6.0821 -6.0782 -6.0650 -6.0647 1.2933 1.3050 1.7527 1.7551 1.9203 1.9243 2.3813 2.4000 2.6876 2.7117 2.7631 2.7649 2.8219 2.8252 2.8304 2.8394 3.2100 3.2149 3.2272 3.2272 3.7758 3.7886 3.8024 3.8183 3.8832 3.8958 4.1561 4.1733 4.2488 4.2539 4.2823 4.3092 4.3591 4.4224 4.4667 4.4731 4.5702 4.5881 4.6124 4.6291 4.8895 4.9108 4.9497 4.9603 5.1208 5.1244 5.2129 5.2455 5.3488 5.3812 5.9845 5.9976 6.0483 6.0561 7.8988 7.9097 8.5167 8.5185 8.5816 8.6464 8.7408 8.7488 8.8464 8.8807 10.7721 10.7985 11.5668 11.5743 k = 0.0500 0.5000 0.0500 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0712 -24.0712 -6.7082 -6.7080 -6.4496 -6.4472 -6.0785 -6.0753 -6.0617 -6.0614 1.2878 1.2971 1.7530 1.7548 1.9230 1.9261 2.3828 2.3981 2.6897 2.7090 2.7646 2.7658 2.8234 2.8258 2.8303 2.8375 3.2148 3.2185 3.2291 3.2294 3.7911 3.8019 3.8161 3.8298 3.8769 3.8874 4.1613 4.1738 4.2550 4.2591 4.2812 4.3067 4.3538 4.4129 4.4723 4.4755 4.5560 4.5806 4.6021 4.6113 4.9057 4.9240 4.9582 4.9702 5.1220 5.1254 5.1889 5.2208 5.3478 5.3741 5.9975 6.0076 6.0531 6.0607 7.8844 7.8933 8.5038 8.5061 8.5981 8.6604 8.7493 8.7530 8.8313 8.8590 10.7647 10.7868 11.5388 11.5458 k = 0.0375 0.5000 0.0375 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7115 -6.7114 -6.4512 -6.4494 -6.0755 -6.0731 -6.0591 -6.0589 1.2836 1.2906 1.7531 1.7545 1.9251 1.9274 2.3842 2.3959 2.6919 2.7065 2.7658 2.7665 2.8249 2.8270 2.8301 2.8360 3.2187 3.2215 3.2305 3.2308 3.8057 3.8143 3.8277 3.8385 3.8700 3.8782 4.1661 4.1744 4.2616 4.2657 4.2804 4.3037 4.3502 4.4002 4.4785 4.4798 4.5432 4.5772 4.5874 4.5993 4.9223 4.9364 4.9643 4.9776 5.1162 5.1228 5.1763 5.2019 5.3470 5.3669 6.0081 6.0151 6.0582 6.0650 7.8733 7.8801 8.4927 8.4951 8.6162 8.6727 8.7488 8.7638 8.8196 8.8381 10.7582 10.7754 11.5180 11.5238 k = 0.0250 0.5000 0.0250 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7140 -6.7139 -6.4522 -6.4510 -6.0733 -6.0716 -6.0572 -6.0571 1.2809 1.2856 1.7533 1.7542 1.9266 1.9281 2.3858 2.3937 2.6942 2.7039 2.7666 2.7670 2.8263 2.8285 2.8298 2.8346 3.2218 3.2237 3.2313 3.2316 3.8197 3.8257 3.8368 3.8443 3.8626 3.8681 4.1700 4.1749 4.2676 4.2736 4.2794 4.2999 4.3493 4.3859 4.4822 4.4873 4.5343 4.5700 4.5765 4.5917 4.9388 4.9476 4.9675 4.9808 5.1070 5.1165 5.1730 5.1892 5.3468 5.3602 6.0157 6.0199 6.0631 6.0683 7.8657 7.8702 8.4846 8.4865 8.6343 8.6794 8.7500 8.7720 8.8112 8.8191 10.7537 10.7655 11.5038 11.5080 k = 0.0125 0.5000 0.0125 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7154 -6.7154 -6.4527 -6.4521 -6.0718 -6.0709 -6.0561 -6.0560 1.2797 1.2821 1.7534 1.7539 1.9277 1.9284 2.3875 2.3915 2.6966 2.7014 2.7671 2.7673 2.8276 2.8292 2.8302 2.8332 3.2240 3.2250 3.2318 3.2319 3.8329 3.8361 3.8432 3.8471 3.8547 3.8572 4.1727 4.1749 4.2725 4.2782 4.2817 4.2951 4.3525 4.3720 4.4865 4.4915 4.5327 4.5537 4.5780 4.5858 4.9545 4.9567 4.9675 4.9779 5.1015 5.1086 5.1740 5.1815 5.3478 5.3545 6.0203 6.0223 6.0673 6.0701 7.8615 7.8638 8.4798 8.4809 8.6516 8.6771 8.7568 8.7748 8.8052 8.8053 10.7519 10.7579 11.4960 11.4982 k = 0.0000 0.5000-0.0000 ( 6848 PWs) bands (ev): -48.5282 -48.5282 -26.1540 -26.1540 -24.0727 -24.0727 -24.0711 -24.0711 -6.7159 -6.7159 -6.4527 -6.4527 -6.0710 -6.0710 -6.0557 -6.0557 1.2801 1.2801 1.7536 1.7536 1.9283 1.9283 2.3894 2.3894 2.6990 2.6990 2.7673 2.7673 2.8285 2.8285 2.8318 2.8318 3.2251 3.2251 3.2320 3.2320 3.8443 3.8443 3.8468 3.8468 3.8469 3.8469 4.1743 4.1743 4.2760 4.2760 4.2891 4.2891 4.3603 4.3603 4.4904 4.4904 4.5402 4.5402 4.5812 4.5812 4.9628 4.9628 4.9693 4.9693 5.1026 5.1026 5.1769 5.1769 5.3503 5.3503 6.0225 6.0225 6.0697 6.0697 7.8609 7.8609 8.4786 8.4786 8.6666 8.6666 8.7677 8.7677 8.8019 8.8019 10.7533 10.7533 11.4941 11.4941 k = 0.5000 0.5000-0.0000 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0719 -24.0719 -6.4575 -6.4575 -6.3245 -6.3245 -6.3022 -6.3022 -6.2064 -6.2064 1.5875 1.5875 1.7085 1.7085 1.7804 1.7804 2.6730 2.6730 2.7492 2.7492 2.7934 2.7934 2.8389 2.8389 2.8465 2.8465 2.8932 2.8932 3.2044 3.2044 3.3746 3.3746 3.4000 3.4000 3.9905 3.9905 4.2408 4.2408 4.2410 4.2410 4.3193 4.3193 4.4096 4.4096 4.4390 4.4390 4.5020 4.5020 4.8564 4.8564 4.9312 4.9312 4.9486 4.9486 4.9741 4.9741 5.0381 5.0381 5.6571 5.6571 5.6840 5.6840 6.2917 6.2917 8.3579 8.3579 8.4670 8.4670 8.6663 8.6663 9.0898 9.0898 9.1520 9.1520 11.2458 11.2458 11.2488 11.2488 k = 0.5000 0.5000 0.0179 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0719 -24.0719 -6.4572 -6.4572 -6.3244 -6.3244 -6.3022 -6.3022 -6.2065 -6.2065 1.5872 1.5872 1.7076 1.7076 1.7794 1.7794 2.6672 2.6672 2.7489 2.7489 2.7937 2.7937 2.8395 2.8395 2.8435 2.8435 2.9026 2.9026 3.2040 3.2040 3.3747 3.3747 3.4000 3.4000 3.9911 3.9911 4.2401 4.2401 4.2411 4.2411 4.3198 4.3198 4.4092 4.4092 4.4386 4.4386 4.5022 4.5022 4.8556 4.8556 4.9313 4.9313 4.9480 4.9480 4.9751 4.9751 5.0382 5.0382 5.6590 5.6590 5.6857 5.6857 6.2923 6.2923 8.3507 8.3507 8.4761 8.4761 8.6660 8.6660 9.0905 9.0905 9.1529 9.1529 11.2425 11.2425 11.2455 11.2455 k = 0.5000 0.5000 0.0357 ( 6880 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0719 -24.0719 -6.4564 -6.4564 -6.3243 -6.3243 -6.3021 -6.3021 -6.2068 -6.2068 1.5861 1.5861 1.7048 1.7048 1.7762 1.7762 2.6507 2.6507 2.7486 2.7486 2.7946 2.7946 2.8393 2.8393 2.8413 2.8413 2.9243 2.9243 3.2031 3.2031 3.3750 3.3750 3.4001 3.4001 3.9930 3.9930 4.2378 4.2378 4.2416 4.2416 4.3213 4.3213 4.4081 4.4081 4.4376 4.4376 4.5028 4.5028 4.8533 4.8533 4.9311 4.9311 4.9469 4.9469 4.9775 4.9775 5.0383 5.0383 5.6647 5.6647 5.6908 5.6908 6.2941 6.2941 8.3339 8.3339 8.4987 8.4987 8.6652 8.6652 9.0927 9.0927 9.1554 9.1554 11.2329 11.2329 11.2357 11.2357 k = 0.5000 0.5000 0.0536 ( 6880 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0720 -24.0720 -6.4551 -6.4551 -6.3242 -6.3242 -6.3020 -6.3020 -6.2074 -6.2074 1.5844 1.5844 1.7003 1.7003 1.7709 1.7709 2.6259 2.6259 2.7491 2.7491 2.7959 2.7959 2.8380 2.8380 2.8443 2.8443 2.9514 2.9514 3.2014 3.2014 3.3755 3.3755 3.4001 3.4001 3.9961 3.9961 4.2342 4.2342 4.2424 4.2424 4.3237 4.3237 4.4062 4.4062 4.4362 4.4362 4.5037 4.5037 4.8497 4.8497 4.9295 4.9295 4.9470 4.9470 4.9802 4.9802 5.0387 5.0387 5.6742 5.6742 5.6993 5.6993 6.2972 6.2972 8.3140 8.3140 8.5281 8.5281 8.6639 8.6639 9.0963 9.0963 9.1595 9.1595 11.2169 11.2169 11.2196 11.2196 k = 0.5000 0.5000 0.0714 ( 6872 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0720 -24.0720 -6.4532 -6.4532 -6.3239 -6.3239 -6.3018 -6.3018 -6.2083 -6.2083 1.5820 1.5820 1.6940 1.6940 1.7637 1.7637 2.5958 2.5958 2.7505 2.7505 2.7976 2.7976 2.8396 2.8396 2.8485 2.8485 2.9808 2.9808 3.1991 3.1991 3.3761 3.3761 3.4002 3.4002 4.0004 4.0004 4.2297 4.2297 4.2436 4.2436 4.3267 4.3267 4.4034 4.4034 4.4347 4.4347 4.5050 4.5050 4.8452 4.8452 4.9261 4.9261 4.9486 4.9486 4.9825 4.9825 5.0392 5.0392 5.6877 5.6877 5.7115 5.7115 6.3014 6.3014 8.2941 8.2941 8.5609 8.5609 8.6627 8.6627 9.1011 9.1011 9.1651 9.1651 11.1946 11.1946 11.1973 11.1973 k = 0.5000 0.5000 0.0893 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0720 -24.0720 -6.4508 -6.4508 -6.3236 -6.3236 -6.3015 -6.3015 -6.2093 -6.2093 1.5788 1.5788 1.6862 1.6862 1.7547 1.7547 2.5623 2.5623 2.7529 2.7529 2.7997 2.7997 2.8434 2.8434 2.8538 2.8538 3.0110 3.0110 3.1963 3.1963 3.3769 3.3769 3.4002 3.4002 4.0057 4.0057 4.2245 4.2245 4.2451 4.2451 4.3300 4.3300 4.3998 4.3998 4.4334 4.4334 4.5066 4.5066 4.8398 4.8398 4.9212 4.9212 4.9508 4.9508 4.9838 4.9838 5.0400 5.0400 5.7052 5.7052 5.7272 5.7272 6.3067 6.3067 8.2756 8.2756 8.5944 8.5944 8.6627 8.6627 9.1071 9.1071 9.1720 9.1720 11.1662 11.1662 11.1694 11.1694 k = 0.5000 0.5000 0.1071 ( 6884 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0721 -24.0721 -6.4480 -6.4480 -6.3233 -6.3233 -6.3013 -6.3013 -6.2107 -6.2107 1.5750 1.5750 1.6770 1.6770 1.7440 1.7440 2.5270 2.5270 2.7560 2.7560 2.8021 2.8021 2.8490 2.8490 2.8602 2.8602 3.0411 3.0411 3.1927 3.1927 3.3778 3.3778 3.4002 3.4002 4.0121 4.0121 4.2188 4.2188 4.2468 4.2468 4.3335 4.3335 4.3954 4.3954 4.4322 4.4322 4.5085 4.5085 4.8338 4.8338 4.9153 4.9153 4.9527 4.9527 4.9836 4.9836 5.0410 5.0410 5.7266 5.7266 5.7468 5.7468 6.3130 6.3130 8.2591 8.2591 8.6222 8.6222 8.6697 8.6697 9.1141 9.1141 9.1799 9.1799 11.1321 11.1321 11.1363 11.1363 k = 0.5000 0.5000 0.1250 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1546 -26.1546 -24.0735 -24.0735 -24.0722 -24.0722 -6.4446 -6.4446 -6.3229 -6.3229 -6.3010 -6.3010 -6.2122 -6.2122 1.5704 1.5704 1.6665 1.6665 1.7319 1.7319 2.4908 2.4908 2.7599 2.7599 2.8051 2.8051 2.8560 2.8560 2.8677 2.8677 3.0706 3.0706 3.1888 3.1888 3.3788 3.3788 3.4002 3.4002 4.0193 4.0193 4.2131 4.2131 4.2488 4.2488 4.3371 4.3371 4.3905 4.3905 4.4315 4.4315 4.5109 4.5109 4.8274 4.8274 4.9086 4.9086 4.9539 4.9539 4.9818 4.9818 5.0420 5.0420 5.7521 5.7521 5.7702 5.7702 6.3203 6.3203 8.2451 8.2451 8.6332 8.6332 8.6945 8.6945 9.1219 9.1219 9.1888 9.1888 11.0929 11.0929 11.0983 11.0983 k = 0.5000 0.5000 0.1429 ( 6880 PWs) bands (ev): -48.5283 -48.5283 -26.1547 -26.1547 -24.0735 -24.0735 -24.0722 -24.0722 -6.4407 -6.4407 -6.3225 -6.3225 -6.3006 -6.3006 -6.2141 -6.2141 1.5652 1.5652 1.6550 1.6550 1.7186 1.7186 2.4542 2.4542 2.7645 2.7645 2.8085 2.8085 2.8642 2.8642 2.8762 2.8762 3.0990 3.0990 3.1844 3.1844 3.3797 3.3797 3.4001 3.4001 4.0272 4.0272 4.2075 4.2075 4.2510 4.2510 4.3407 4.3407 4.3853 4.3853 4.4309 4.4309 4.5137 4.5137 4.8206 4.8206 4.9010 4.9010 4.9539 4.9539 4.9783 4.9783 5.0428 5.0428 5.7815 5.7815 5.7973 5.7973 6.3285 6.3285 8.2339 8.2339 8.6328 8.6328 8.7312 8.7312 9.1301 9.1301 9.1981 9.1981 11.0493 11.0493 11.0562 11.0562 k = 0.5000 0.5000 0.1607 ( 6844 PWs) bands (ev): -48.5281 -48.5281 -26.1547 -26.1547 -24.0735 -24.0735 -24.0723 -24.0723 -6.4365 -6.4365 -6.3220 -6.3220 -6.3002 -6.3002 -6.2161 -6.2161 1.5593 1.5593 1.6427 1.6427 1.7044 1.7044 2.4177 2.4177 2.7698 2.7698 2.8125 2.8125 2.8733 2.8733 2.8856 2.8856 3.1257 3.1257 3.1800 3.1800 3.3807 3.3807 3.3999 3.3999 4.0358 4.0358 4.2023 4.2023 4.2534 4.2534 4.3442 4.3442 4.3799 4.3799 4.4307 4.4307 4.5172 4.5172 4.8136 4.8136 4.8925 4.8925 4.9528 4.9528 4.9730 4.9730 5.0433 5.0433 5.8144 5.8144 5.8282 5.8282 6.3375 6.3375 8.2257 8.2257 8.6288 8.6288 8.7718 8.7718 9.1386 9.1386 9.2077 9.2077 11.0020 11.0020 11.0105 11.0105 k = 0.5000 0.5000 0.1786 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0735 -24.0735 -24.0724 -24.0724 -6.4318 -6.4318 -6.3215 -6.3215 -6.2998 -6.2998 -6.2185 -6.2185 1.5526 1.5526 1.6298 1.6298 1.6893 1.6893 2.3816 2.3816 2.7758 2.7758 2.8170 2.8170 2.8833 2.8833 2.8957 2.8957 3.1489 3.1489 3.1773 3.1773 3.3815 3.3815 3.3996 3.3996 4.0446 4.0446 4.1977 4.1977 4.2559 4.2559 4.3476 4.3476 4.3746 4.3746 4.4306 4.4306 4.5211 4.5211 4.8063 4.8063 4.8830 4.8830 4.9503 4.9503 4.9659 4.9659 5.0429 5.0429 5.8506 5.8506 5.8627 5.8627 6.3471 6.3471 8.2208 8.2208 8.6233 8.6233 8.8137 8.8137 9.1470 9.1470 9.2171 9.2171 10.9519 10.9519 10.9622 10.9622 k = 0.5000 0.5000 0.1964 ( 6868 PWs) bands (ev): -48.5282 -48.5282 -26.1547 -26.1547 -24.0735 -24.0735 -24.0725 -24.0725 -6.4267 -6.4267 -6.3209 -6.3209 -6.2994 -6.2994 -6.2211 -6.2211 1.5453 1.5453 1.6166 1.6166 1.6738 1.6738 2.3463 2.3463 2.7825 2.7825 2.8220 2.8220 2.8939 2.8939 2.9064 2.9064 3.1590 3.1590 3.1857 3.1857 3.3822 3.3822 3.3991 3.3991 4.0535 4.0535 4.1940 4.1940 4.2585 4.2585 4.3508 4.3508 4.3696 4.3696 4.4305 4.4305 4.5257 4.5257 4.7988 4.7988 4.8727 4.8727 4.9466 4.9466 4.9572 4.9572 5.0417 5.0417 5.8896 5.8896 5.9006 5.9006 6.3574 6.3574 8.2192 8.2192 8.6171 8.6171 8.8559 8.8559 9.1550 9.1550 9.2260 9.2260 10.8999 10.8999 10.9120 10.9120 k = 0.5000 0.5000 0.2143 ( 6876 PWs) bands (ev): -48.5283 -48.5283 -26.1548 -26.1548 -24.0735 -24.0735 -24.0725 -24.0725 -6.4212 -6.4212 -6.3203 -6.3203 -6.2989 -6.2989 -6.2239 -6.2239 1.5373 1.5373 1.6032 1.6032 1.6579 1.6579 2.3119 2.3119 2.7899 2.7899 2.8275 2.8275 2.9051 2.9051 2.9176 2.9176 3.1557 3.1557 3.2054 3.2054 3.3828 3.3828 3.3984 3.3984 4.0622 4.0622 4.1915 4.1915 4.2612 4.2612 4.3534 4.3534 4.3654 4.3654 4.4305 4.4305 4.5309 4.5309 4.7912 4.7912 4.8616 4.8616 4.9417 4.9417 4.9472 4.9472 5.0392 5.0392 5.9307 5.9307 5.9418 5.9418 6.3680 6.3680 8.2211 8.2211 8.6103 8.6103 8.8977 8.8977 9.1623 9.1623 9.2338 9.2338 10.8470 10.8470 10.8610 10.8610 k = 0.5000 0.5000 0.2321 ( 6888 PWs) bands (ev): -48.5283 -48.5283 -26.1548 -26.1548 -24.0735 -24.0735 -24.0726 -24.0726 -6.4154 -6.4154 -6.3197 -6.3197 -6.2984 -6.2984 -6.2271 -6.2271 1.5288 1.5288 1.5901 1.5901 1.6419 1.6419 2.2787 2.2787 2.7980 2.7980 2.8334 2.8334 2.9167 2.9167 2.9292 2.9292 3.1495 3.1495 3.2262 3.2262 3.3832 3.3832 3.3976 3.3976 4.0702 4.0702 4.1906 4.1906 4.2638 4.2638 4.3543 4.3543 4.3632 4.3632 4.4305 4.4305 4.5367 4.5367 4.7835 4.7835 4.8500 4.8500 4.9335 4.9335 4.9380 4.9380 5.0352 5.0352 5.9735 5.9735 5.9858 5.9858 6.3789 6.3789 8.2265 8.2265 8.6031 8.6031 8.9383 8.9383 9.1686 9.1686 9.2403 9.2403 10.7942 10.7942 10.8099 10.8099 k = 0.5000 0.5000 0.2500 ( 6860 PWs) bands (ev): -48.5282 -48.5282 -26.1548 -26.1548 -24.0735 -24.0735 -24.0727 -24.0727 -6.4093 -6.4093 -6.3191 -6.3191 -6.2980 -6.2980 -6.2304 -6.2304 1.5197 1.5197 1.5773 1.5773 1.6260 1.6260 2.2468 2.2468 2.8067 2.8067 2.8397 2.8397 2.9287 2.9287 2.9411 2.9411 3.1424 3.1424 3.2459 3.2459 3.3833 3.3833 3.3966 3.3966 4.0772 4.0772 4.1917 4.1917 4.2665 4.2665 4.3523 4.3523 4.3645 4.3645 4.4305 4.4305 4.5433 4.5433 4.7757 4.7757 4.8381 4.8381 4.9212 4.9212 4.9314 4.9314 5.0297 5.0297 6.0177 6.0177 6.0320 6.0320 6.3901 6.3901 8.2356 8.2356 8.5958 8.5958 8.9770 8.9770 9.1736 9.1736 9.2449 9.2449 10.7425 10.7425 10.7598 10.7598 k = 0.5000 0.5000 0.2679 ( 6884 PWs) bands (ev): -48.5283 -48.5283 -26.1549 -26.1549 -24.0735 -24.0735 -24.0728 -24.0728 -6.4029 -6.4029 -6.3185 -6.3185 -6.2975 -6.2975 -6.2341 -6.2341 1.5100 1.5100 1.5650 1.5650 1.6103 1.6103 2.2164 2.2164 2.8158 2.8158 2.8464 2.8464 2.9408 2.9408 2.9530 2.9530 3.1347 3.1347 3.2641 3.2641 3.3832 3.3832 3.3954 3.3954 4.0829 4.0829 4.1949 4.1949 4.2691 4.2691 4.3491 4.3491 4.3673 4.3673 4.4303 4.4303 4.5503 4.5503 4.7676 4.7676 4.8261 4.8261 4.9074 4.9074 4.9247 4.9247 5.0224 5.0224 6.0627 6.0627 6.0796 6.0796 6.4013 6.4013 8.2481 8.2481 8.5883 8.5883 9.0127 9.0127 9.1773 9.1773 9.2474 9.2474 10.6926 10.6926 10.7114 10.7114 k = 0.5000 0.5000 0.2857 ( 6892 PWs) bands (ev): -48.5283 -48.5283 -26.1549 -26.1549 -24.0735 -24.0735 -24.0729 -24.0729 -6.3963 -6.3963 -6.3179 -6.3179 -6.2970 -6.2970 -6.2380 -6.2380 1.5001 1.5001 1.5535 1.5535 1.5951 1.5951 2.1876 2.1876 2.8254 2.8254 2.8535 2.8535 2.9528 2.9528 2.9648 2.9648 3.1267 3.1267 3.2808 3.2808 3.3828 3.3828 3.3940 3.3940 4.0871 4.0871 4.2004 4.2004 4.2715 4.2715 4.3459 4.3459 4.3707 4.3707 4.4299 4.4299 4.5580 4.5580 4.7594 4.7594 4.8142 4.8142 4.8929 4.8929 4.9178 4.9178 5.0135 5.0135 6.1081 6.1081 6.1279 6.1279 6.4124 6.4124 8.2641 8.2641 8.5808 8.5808 9.0445 9.0445 9.1797 9.1797 9.2475 9.2475 10.6455 10.6455 10.6656 10.6656 k = 0.5000 0.5000 0.3036 ( 6896 PWs) bands (ev): -48.5283 -48.5283 -26.1549 -26.1549 -24.0735 -24.0735 -24.0730 -24.0730 -6.3895 -6.3895 -6.3174 -6.3174 -6.2966 -6.2966 -6.2422 -6.2422 1.4899 1.4899 1.5428 1.5428 1.5806 1.5806 2.1607 2.1607 2.8353 2.8353 2.8608 2.8608 2.9648 2.9648 2.9765 2.9765 3.1185 3.1185 3.2960 3.2960 3.3822 3.3822 3.3925 3.3925 4.0899 4.0899 4.2079 4.2079 4.2739 4.2739 4.3429 4.3429 4.3743 4.3743 4.4293 4.4293 4.5663 4.5663 4.7511 4.7511 4.8026 4.8026 4.8781 4.8781 4.9108 4.9108 5.0028 5.0028 6.1534 6.1534 6.1763 6.1763 6.4234 6.4234 8.2832 8.2832 8.5735 8.5735 9.0708 9.0708 9.1811 9.1811 9.2449 9.2449 10.6017 10.6017 10.6230 10.6230 k = 0.5000 0.5000 0.3214 ( 6888 PWs) bands (ev): -48.5283 -48.5283 -26.1550 -26.1550 -24.0735 -24.0735 -24.0731 -24.0731 -6.3826 -6.3826 -6.3168 -6.3168 -6.2961 -6.2961 -6.2467 -6.2467 1.4798 1.4798 1.5330 1.5330 1.5667 1.5667 2.1357 2.1357 2.8453 2.8453 2.8683 2.8683 2.9765 2.9765 2.9880 2.9880 3.1101 3.1101 3.3097 3.3097 3.3814 3.3814 3.3909 3.3909 4.0914 4.0914 4.2172 4.2172 4.2761 4.2761 4.3404 4.3404 4.3780 4.3780 4.4284 4.4284 4.5751 4.5751 4.7427 4.7427 4.7917 4.7917 4.8634 4.8634 4.9038 4.9038 4.9906 4.9906 6.1979 6.1979 6.2240 6.2240 6.4342 6.4342 8.3053 8.3053 8.5664 8.5664 9.0902 9.0902 9.1822 9.1822 9.2397 9.2397 10.5618 10.5618 10.5841 10.5841 k = 0.5000 0.5000 0.3393 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0735 -24.0735 -24.0731 -24.0731 -6.3755 -6.3755 -6.3163 -6.3163 -6.2957 -6.2957 -6.2514 -6.2514 1.4699 1.4699 1.5242 1.5242 1.5538 1.5538 2.1127 2.1127 2.8553 2.8553 2.8759 2.8759 2.9877 2.9877 2.9989 2.9989 3.1018 3.1018 3.3218 3.3218 3.3803 3.3803 3.3891 3.3891 4.0922 4.0922 4.2278 4.2278 4.2781 4.2781 4.3382 4.3382 4.3817 4.3817 4.4272 4.4272 4.5844 4.5844 4.7343 4.7343 4.7814 4.7814 4.8492 4.8492 4.8970 4.8970 4.9771 4.9771 6.2409 6.2409 6.2703 6.2703 6.4445 6.4445 8.3299 8.3299 8.5596 8.5596 9.1018 9.1018 9.1834 9.1834 9.2320 9.2320 10.5261 10.5261 10.5492 10.5492 k = 0.5000 0.5000 0.3571 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0735 -24.0735 -24.0732 -24.0732 -6.3683 -6.3683 -6.3158 -6.3158 -6.2953 -6.2953 -6.2563 -6.2563 1.4605 1.4605 1.5162 1.5162 1.5418 1.5418 2.0918 2.0918 2.8650 2.8650 2.8834 2.8834 2.9983 2.9983 3.0093 3.0093 3.0935 3.0935 3.3324 3.3324 3.3791 3.3791 3.3874 3.3874 4.0923 4.0923 4.2393 4.2393 4.2799 4.2799 4.3363 4.3363 4.3855 4.3855 4.4255 4.4255 4.5941 4.5941 4.7261 4.7261 4.7716 4.7716 4.8359 4.8359 4.8904 4.8904 4.9623 4.9623 6.2818 6.2818 6.3145 6.3145 6.4544 6.4544 8.3565 8.3565 8.5532 8.5532 9.1054 9.1054 9.1845 9.1845 9.2223 9.2223 10.4948 10.4948 10.5187 10.5187 k = 0.5000 0.5000 0.3750 ( 6864 PWs) bands (ev): -48.5282 -48.5282 -26.1550 -26.1550 -24.0735 -24.0735 -24.0733 -24.0733 -6.3612 -6.3612 -6.3153 -6.3153 -6.2950 -6.2950 -6.2614 -6.2614 1.4517 1.4517 1.5092 1.5092 1.5309 1.5309 2.0732 2.0732 2.8745 2.8745 2.8907 2.8907 3.0082 3.0082 3.0189 3.0189 3.0855 3.0855 3.3415 3.3415 3.3779 3.3779 3.3856 3.3856 4.0920 4.0920 4.2511 4.2511 4.2816 4.2816 4.3347 4.3347 4.3891 4.3891 4.4234 4.4234 4.6042 4.6042 4.7184 4.7184 4.7622 4.7622 4.8241 4.8241 4.8842 4.8842 4.9468 4.9468 6.3197 6.3197 6.3559 6.3559 6.4639 6.4639 8.3844 8.3844 8.5473 8.5473 9.1028 9.1028 9.1841 9.1841 9.2110 9.2110 10.4682 10.4682 10.4925 10.4925 k = 0.5000 0.5000 0.3929 ( 6852 PWs) bands (ev): -48.5281 -48.5281 -26.1550 -26.1550 -24.0735 -24.0735 -24.0733 -24.0733 -6.3540 -6.3540 -6.3149 -6.3149 -6.2947 -6.2947 -6.2668 -6.2668 1.4438 1.4438 1.5032 1.5032 1.5212 1.5212 2.0569 2.0569 2.8835 2.8835 2.8976 2.8976 3.0171 3.0171 3.0275 3.0275 3.0779 3.0779 3.3491 3.3491 3.3767 3.3767 3.3839 3.3839 4.0916 4.0916 4.2631 4.2631 4.2830 4.2830 4.3332 4.3332 4.3925 4.3925 4.4209 4.4209 4.6144 4.6144 4.7113 4.7113 4.7530 4.7530 4.8144 4.8144 4.8785 4.8785 4.9309 4.9309 6.3538 6.3538 6.3936 6.3936 6.4729 6.4729 8.4128 8.4128 8.5421 8.5421 9.0961 9.0961 9.1810 9.1810 9.1990 9.1990 10.4469 10.4469 10.4704 10.4704 k = 0.5000 0.5000 0.4107 ( 6848 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0734 -24.0734 -6.3470 -6.3470 -6.3146 -6.3146 -6.2944 -6.2944 -6.2723 -6.2723 1.4369 1.4369 1.4982 1.4982 1.5127 1.5127 2.0430 2.0430 2.8918 2.8918 2.9038 2.9038 3.0249 3.0249 3.0349 3.0349 3.0711 3.0711 3.3551 3.3551 3.3757 3.3757 3.3823 3.3823 4.0911 4.0911 4.2746 4.2746 4.2842 4.2842 4.3318 4.3318 4.3956 4.3956 4.4180 4.4180 4.6247 4.6247 4.7052 4.7052 4.7436 4.7436 4.8071 4.8071 4.8735 4.8735 4.9150 4.9150 6.3833 6.3833 6.4271 6.4271 6.4815 6.4815 8.4407 8.4407 8.5375 8.5375 9.0871 9.0871 9.1749 9.1749 9.1871 9.1871 10.4309 10.4309 10.4512 10.4512 k = 0.5000 0.5000 0.4286 ( 6832 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0734 -24.0734 -6.3401 -6.3401 -6.3142 -6.3142 -6.2942 -6.2942 -6.2778 -6.2778 1.4310 1.4310 1.4942 1.4942 1.5055 1.5055 2.0315 2.0315 2.8993 2.8993 2.9091 2.9091 3.0314 3.0314 3.0406 3.0406 3.0655 3.0655 3.3595 3.3595 3.3752 3.3752 3.3809 3.3809 4.0906 4.0906 4.2841 4.2841 4.2868 4.2868 4.3303 4.3303 4.3985 4.3985 4.4150 4.4150 4.6349 4.6349 4.7002 4.7002 4.7339 4.7339 4.8025 4.8025 4.8692 4.8692 4.8998 4.8998 6.4074 6.4074 6.4556 6.4556 6.4896 6.4896 8.4668 8.4668 8.5336 8.5336 9.0775 9.0775 9.1669 9.1669 9.1757 9.1757 10.4200 10.4200 10.4366 10.4366 k = 0.5000 0.5000 0.4464 ( 6832 PWs) bands (ev): -48.5280 -48.5280 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3337 -6.3337 -6.3140 -6.3140 -6.2940 -6.2940 -6.2832 -6.2832 1.4264 1.4264 1.4913 1.4913 1.4996 1.4996 2.0225 2.0225 2.9058 2.9058 2.9133 2.9133 3.0367 3.0367 3.0440 3.0440 3.0620 3.0620 3.3622 3.3622 3.3754 3.3754 3.3797 3.3797 4.0902 4.0902 4.2856 4.2856 4.2962 4.2962 4.3285 4.3285 4.4008 4.4008 4.4119 4.4119 4.6445 4.6445 4.6967 4.6967 4.7242 4.7242 4.8004 4.8004 4.8658 4.8658 4.8859 4.8859 6.4258 6.4258 6.4784 6.4784 6.4972 6.4972 8.4897 8.4897 8.5305 8.5305 9.0683 9.0683 9.1587 9.1587 9.1652 9.1652 10.4132 10.4132 10.4258 10.4258 k = 0.5000 0.5000 0.4643 ( 6848 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3280 -6.3280 -6.3138 -6.3138 -6.2938 -6.2938 -6.2882 -6.2882 1.4230 1.4230 1.4896 1.4896 1.4950 1.4950 2.0161 2.0161 2.9110 2.9110 2.9161 2.9161 3.0404 3.0404 3.0446 3.0446 3.0610 3.0610 3.3634 3.3634 3.3761 3.3761 3.3787 3.3787 4.0898 4.0898 4.2862 4.2862 4.3050 4.3050 4.3261 4.3261 4.4027 4.4027 4.4091 4.4091 4.6529 4.6529 4.6950 4.6950 4.7148 4.7148 4.8003 4.8003 4.8633 4.8633 4.8743 4.8743 6.4383 6.4383 6.4952 6.4952 6.5035 6.5035 8.5077 8.5077 8.5282 8.5282 9.0606 9.0606 9.1521 9.1521 9.1565 9.1565 10.4096 10.4096 10.4180 10.4180 k = 0.5000 0.5000 0.4821 ( 6856 PWs) bands (ev): -48.5281 -48.5281 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3237 -6.3237 -6.3135 -6.3135 -6.2938 -6.2938 -6.2922 -6.2922 1.4210 1.4210 1.4891 1.4891 1.4917 1.4917 2.0122 2.0122 2.9147 2.9147 2.9173 2.9173 3.0427 3.0427 3.0439 3.0439 3.0613 3.0613 3.3639 3.3639 3.3769 3.3769 3.3780 3.3780 4.0896 4.0896 4.2865 4.2865 4.3125 4.3125 4.3229 4.3229 4.4041 4.4041 4.4069 4.4069 4.6591 4.6591 4.6957 4.6957 4.7062 4.7062 4.8010 4.8010 4.8620 4.8620 4.8662 4.8662 6.4454 6.4454 6.5054 6.5054 6.5079 6.5079 8.5195 8.5195 8.5266 8.5266 9.0556 9.0556 9.1481 9.1481 9.1503 9.1503 10.4085 10.4085 10.4126 10.4126 k = 0.5000 0.5000 0.5000 ( 6872 PWs) bands (ev): -48.5282 -48.5282 -26.1551 -26.1551 -24.0735 -24.0735 -24.0735 -24.0735 -6.3220 -6.3220 -6.3134 -6.3134 -6.2937 -6.2937 -6.2937 -6.2937 1.4203 1.4203 1.4898 1.4898 1.4898 1.4898 2.0109 2.0109 2.9168 2.9168 2.9168 2.9168 3.0434 3.0434 3.0434 3.0434 3.0616 3.0616 3.3639 3.3639 3.3775 3.3775 3.3775 3.3775 4.0895 4.0895 4.2866 4.2866 4.3184 4.3184 4.3184 4.3184 4.4053 4.4053 4.4053 4.4053 4.6613 4.6613 4.6995 4.6995 4.6995 4.6995 4.8014 4.8014 4.8624 4.8624 4.8624 4.8624 6.4477 6.4477 6.5091 6.5091 6.5091 6.5091 8.5248 8.5248 8.5248 8.5248 9.0538 9.0538 9.1474 9.1474 9.1474 9.1474 10.4095 10.4095 10.4095 10.4095 Writing output data file NbCu3Se4.save init_run : 3.34s CPU 13.61s WALL ( 1 calls) electrons : 1181.18s CPU 1203.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.53s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 1181.14s CPU 1202.69s WALL ( 1 calls) v_of_rho : 0.23s CPU 1.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.23s CPU 0.60s WALL ( 1 calls) newd : 0.68s CPU 0.77s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 219 calls) cegterg : 1129.35s CPU 1147.50s WALL ( 579 calls) Called by sum_band: Called by *egterg: h_psi : 340.89s CPU 351.80s WALL ( 10001 calls) s_psi : 43.39s CPU 43.79s WALL ( 10001 calls) g_psi : 1.13s CPU 1.16s WALL ( 9203 calls) cdiaghg : 555.50s CPU 558.55s WALL ( 9422 calls) cegterg:over : 106.18s CPU 104.95s WALL ( 9203 calls) cegterg:upda : 33.50s CPU 35.67s WALL ( 9203 calls) cegterg:last : 23.94s CPU 24.47s WALL ( 1291 calls) Called by h_psi: h_psi:vloc : 249.64s CPU 257.36s WALL ( 10001 calls) h_psi:vnl : 90.65s CPU 93.32s WALL ( 10001 calls) add_vuspsi : 33.26s CPU 36.90s WALL ( 10001 calls) General routines calbec : 57.35s CPU 56.30s WALL ( 10001 calls) fft : 0.39s CPU 1.53s WALL ( 19 calls) ffts : 0.07s CPU 0.07s WALL ( 4 calls) fftw : 237.46s CPU 242.04s WALL ( 1306772 calls) interpolate : 0.12s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 2.20s WALL ( 438 calls) Parallel routines fft_scatter : 166.79s CPU 168.37s WALL ( 1306795 calls) PWSCF : 21m 0.02s CPU 23m10.37s WALL This run was terminated on: 13:51:46 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=