Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:40:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 49 14 2132 1595 246 Max 61 50 15 2137 1612 251 Sum 2185 1789 517 76813 57747 8925 bravais-lattice index = 14 lattice parameter (alat) = 10.6501 a.u. unit-cell volume = 1207.9897 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.650118 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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: 76813 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 426, 44) NL pseudopotentials 0.65 Mb ( 213, 200) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2132) G-vector shells 0.00 Mb ( 463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 426, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 200, 2, 44) The potential is recalculated from file : ./ZrSb.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 9.3 secs Computing kpt #: 10 total cpu time spent up to now is 10.2 secs Computing kpt #: 11 total cpu time spent up to now is 11.1 secs Computing kpt #: 12 total cpu time spent up to now is 12.0 secs Computing kpt #: 13 total cpu time spent up to now is 12.9 secs Computing kpt #: 14 total cpu time spent up to now is 13.8 secs Computing kpt #: 15 total cpu time spent up to now is 14.7 secs Computing kpt #: 16 total cpu time spent up to now is 15.7 secs Computing kpt #: 17 total cpu time spent up to now is 16.6 secs Computing kpt #: 18 total cpu time spent up to now is 17.6 secs Computing kpt #: 19 total cpu time spent up to now is 18.5 secs Computing kpt #: 20 total cpu time spent up to now is 19.5 secs Computing kpt #: 21 total cpu time spent up to now is 20.4 secs Computing kpt #: 22 total cpu time spent up to now is 21.4 secs Computing kpt #: 23 total cpu time spent up to now is 22.5 secs Computing kpt #: 24 total cpu time spent up to now is 23.6 secs Computing kpt #: 25 total cpu time spent up to now is 24.7 secs Computing kpt #: 26 total cpu time spent up to now is 25.8 secs Computing kpt #: 27 total cpu time spent up to now is 27.0 secs Computing kpt #: 28 total cpu time spent up to now is 28.3 secs Computing kpt #: 29 total cpu time spent up to now is 29.7 secs Computing kpt #: 30 total cpu time spent up to now is 30.9 secs Computing kpt #: 31 total cpu time spent up to now is 32.3 secs Computing kpt #: 32 total cpu time spent up to now is 33.6 secs Computing kpt #: 33 total cpu time spent up to now is 34.9 secs Computing kpt #: 34 total cpu time spent up to now is 36.0 secs Computing kpt #: 35 total cpu time spent up to now is 37.2 secs Computing kpt #: 36 total cpu time spent up to now is 38.4 secs Computing kpt #: 37 total cpu time spent up to now is 39.5 secs Computing kpt #: 38 total cpu time spent up to now is 40.7 secs Computing kpt #: 39 total cpu time spent up to now is 41.8 secs Computing kpt #: 40 total cpu time spent up to now is 42.8 secs Computing kpt #: 41 total cpu time spent up to now is 43.8 secs Computing kpt #: 42 total cpu time spent up to now is 44.8 secs Computing kpt #: 43 total cpu time spent up to now is 45.8 secs Computing kpt #: 44 total cpu time spent up to now is 46.8 secs Computing kpt #: 45 total cpu time spent up to now is 47.8 secs Computing kpt #: 46 total cpu time spent up to now is 48.8 secs Computing kpt #: 47 total cpu time spent up to now is 49.7 secs Computing kpt #: 48 total cpu time spent up to now is 50.7 secs Computing kpt #: 49 total cpu time spent up to now is 51.6 secs Computing kpt #: 50 total cpu time spent up to now is 52.5 secs Computing kpt #: 51 total cpu time spent up to now is 53.5 secs Computing kpt #: 52 total cpu time spent up to now is 54.4 secs Computing kpt #: 53 total cpu time spent up to now is 55.4 secs Computing kpt #: 54 total cpu time spent up to now is 56.4 secs Computing kpt #: 55 total cpu time spent up to now is 57.3 secs Computing kpt #: 56 total cpu time spent up to now is 58.3 secs Computing kpt #: 57 total cpu time spent up to now is 59.3 secs Computing kpt #: 58 total cpu time spent up to now is 60.2 secs Computing kpt #: 59 total cpu time spent up to now is 61.2 secs Computing kpt #: 60 total cpu time spent up to now is 62.2 secs Computing kpt #: 61 total cpu time spent up to now is 63.1 secs Computing kpt #: 62 total cpu time spent up to now is 64.0 secs Computing kpt #: 63 total cpu time spent up to now is 65.0 secs Computing kpt #: 64 total cpu time spent up to now is 66.0 secs Computing kpt #: 65 total cpu time spent up to now is 66.9 secs Computing kpt #: 66 total cpu time spent up to now is 67.9 secs Computing kpt #: 67 total cpu time spent up to now is 68.8 secs Computing kpt #: 68 total cpu time spent up to now is 69.8 secs Computing kpt #: 69 total cpu time spent up to now is 70.8 secs Computing kpt #: 70 total cpu time spent up to now is 71.7 secs Computing kpt #: 71 total cpu time spent up to now is 72.7 secs Computing kpt #: 72 total cpu time spent up to now is 73.6 secs Computing kpt #: 73 total cpu time spent up to now is 74.6 secs Computing kpt #: 74 total cpu time spent up to now is 75.6 secs Computing kpt #: 75 total cpu time spent up to now is 76.5 secs Computing kpt #: 76 total cpu time spent up to now is 77.5 secs Computing kpt #: 77 total cpu time spent up to now is 78.6 secs Computing kpt #: 78 total cpu time spent up to now is 79.7 secs Computing kpt #: 79 total cpu time spent up to now is 80.7 secs Computing kpt #: 80 total cpu time spent up to now is 81.8 secs Computing kpt #: 81 total cpu time spent up to now is 82.8 secs Computing kpt #: 82 total cpu time spent up to now is 83.9 secs Computing kpt #: 83 total cpu time spent up to now is 84.8 secs Computing kpt #: 84 total cpu time spent up to now is 85.8 secs Computing kpt #: 85 total cpu time spent up to now is 86.8 secs Computing kpt #: 86 total cpu time spent up to now is 87.8 secs Computing kpt #: 87 total cpu time spent up to now is 88.7 secs Computing kpt #: 88 total cpu time spent up to now is 89.6 secs Computing kpt #: 89 total cpu time spent up to now is 90.5 secs Computing kpt #: 90 total cpu time spent up to now is 91.4 secs Computing kpt #: 91 total cpu time spent up to now is 92.4 secs Computing kpt #: 92 total cpu time spent up to now is 93.3 secs Computing kpt #: 93 total cpu time spent up to now is 94.2 secs Computing kpt #: 94 total cpu time spent up to now is 95.2 secs Computing kpt #: 95 total cpu time spent up to now is 96.1 secs Computing kpt #: 96 total cpu time spent up to now is 96.9 secs Computing kpt #: 97 total cpu time spent up to now is 97.7 secs Computing kpt #: 98 total cpu time spent up to now is 98.5 secs Computing kpt #: 99 total cpu time spent up to now is 99.3 secs Computing kpt #: 100 total cpu time spent up to now is 100.1 secs Computing kpt #: 101 total cpu time spent up to now is 100.9 secs Computing kpt #: 102 total cpu time spent up to now is 101.8 secs Computing kpt #: 103 total cpu time spent up to now is 102.7 secs Computing kpt #: 104 total cpu time spent up to now is 103.5 secs Computing kpt #: 105 total cpu time spent up to now is 104.4 secs Computing kpt #: 106 total cpu time spent up to now is 105.3 secs Computing kpt #: 107 total cpu time spent up to now is 106.2 secs Computing kpt #: 108 total cpu time spent up to now is 107.2 secs Computing kpt #: 109 total cpu time spent up to now is 108.1 secs Computing kpt #: 110 total cpu time spent up to now is 109.0 secs Computing kpt #: 111 total cpu time spent up to now is 110.0 secs Computing kpt #: 112 total cpu time spent up to now is 111.1 secs Computing kpt #: 113 total cpu time spent up to now is 112.0 secs Computing kpt #: 114 total cpu time spent up to now is 113.0 secs Computing kpt #: 115 total cpu time spent up to now is 113.9 secs Computing kpt #: 116 total cpu time spent up to now is 114.9 secs Computing kpt #: 117 total cpu time spent up to now is 115.9 secs Computing kpt #: 118 total cpu time spent up to now is 116.9 secs Computing kpt #: 119 total cpu time spent up to now is 117.9 secs Computing kpt #: 120 total cpu time spent up to now is 118.9 secs Computing kpt #: 121 total cpu time spent up to now is 120.0 secs Computing kpt #: 122 total cpu time spent up to now is 121.0 secs Computing kpt #: 123 total cpu time spent up to now is 122.0 secs Computing kpt #: 124 total cpu time spent up to now is 123.1 secs Computing kpt #: 125 total cpu time spent up to now is 124.1 secs Computing kpt #: 126 total cpu time spent up to now is 125.1 secs Computing kpt #: 127 total cpu time spent up to now is 126.2 secs Computing kpt #: 128 total cpu time spent up to now is 127.1 secs Computing kpt #: 129 total cpu time spent up to now is 128.1 secs Computing kpt #: 130 total cpu time spent up to now is 129.0 secs Computing kpt #: 131 total cpu time spent up to now is 130.0 secs Computing kpt #: 132 total cpu time spent up to now is 131.0 secs Computing kpt #: 133 total cpu time spent up to now is 132.1 secs Computing kpt #: 134 total cpu time spent up to now is 133.1 secs Computing kpt #: 135 total cpu time spent up to now is 134.1 secs Computing kpt #: 136 total cpu time spent up to now is 135.2 secs Computing kpt #: 137 total cpu time spent up to now is 136.4 secs Computing kpt #: 138 total cpu time spent up to now is 137.6 secs Computing kpt #: 139 total cpu time spent up to now is 139.1 secs Computing kpt #: 140 total cpu time spent up to now is 140.6 secs Computing kpt #: 141 total cpu time spent up to now is 142.6 secs Computing kpt #: 142 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 144.4 secs Computing kpt #: 143 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 146.4 secs Computing kpt #: 144 total cpu time spent up to now is 147.6 secs Computing kpt #: 145 total cpu time spent up to now is 149.0 secs Computing kpt #: 146 total cpu time spent up to now is 150.1 secs Computing kpt #: 147 total cpu time spent up to now is 151.5 secs Computing kpt #: 148 total cpu time spent up to now is 152.9 secs Computing kpt #: 149 total cpu time spent up to now is 154.1 secs Computing kpt #: 150 total cpu time spent up to now is 155.3 secs Computing kpt #: 151 total cpu time spent up to now is 157.2 secs Computing kpt #: 152 total cpu time spent up to now is 158.5 secs Computing kpt #: 153 total cpu time spent up to now is 160.0 secs Computing kpt #: 154 total cpu time spent up to now is 161.3 secs Computing kpt #: 155 total cpu time spent up to now is 162.6 secs Computing kpt #: 156 total cpu time spent up to now is 164.0 secs Computing kpt #: 157 total cpu time spent up to now is 165.2 secs Computing kpt #: 158 total cpu time spent up to now is 166.3 secs Computing kpt #: 159 total cpu time spent up to now is 167.5 secs Computing kpt #: 160 total cpu time spent up to now is 168.5 secs Computing kpt #: 161 total cpu time spent up to now is 169.5 secs Computing kpt #: 162 total cpu time spent up to now is 170.6 secs Computing kpt #: 163 total cpu time spent up to now is 171.8 secs Computing kpt #: 164 total cpu time spent up to now is 172.8 secs Computing kpt #: 165 total cpu time spent up to now is 173.9 secs Computing kpt #: 166 total cpu time spent up to now is 175.0 secs Computing kpt #: 167 total cpu time spent up to now is 176.0 secs Computing kpt #: 168 total cpu time spent up to now is 177.1 secs Computing kpt #: 169 total cpu time spent up to now is 178.3 secs Computing kpt #: 170 total cpu time spent up to now is 179.3 secs Computing kpt #: 171 total cpu time spent up to now is 180.4 secs Computing kpt #: 172 total cpu time spent up to now is 181.5 secs Computing kpt #: 173 total cpu time spent up to now is 182.6 secs Computing kpt #: 174 total cpu time spent up to now is 183.7 secs Computing kpt #: 175 total cpu time spent up to now is 184.8 secs Computing kpt #: 176 total cpu time spent up to now is 185.8 secs Computing kpt #: 177 total cpu time spent up to now is 186.9 secs Computing kpt #: 178 total cpu time spent up to now is 187.9 secs Computing kpt #: 179 total cpu time spent up to now is 189.0 secs Computing kpt #: 180 total cpu time spent up to now is 190.0 secs Computing kpt #: 181 total cpu time spent up to now is 191.1 secs Computing kpt #: 182 total cpu time spent up to now is 192.2 secs Computing kpt #: 183 total cpu time spent up to now is 193.4 secs Computing kpt #: 184 total cpu time spent up to now is 194.5 secs Computing kpt #: 185 total cpu time spent up to now is 195.6 secs Computing kpt #: 186 total cpu time spent up to now is 196.8 secs Computing kpt #: 187 total cpu time spent up to now is 198.0 secs Computing kpt #: 188 total cpu time spent up to now is 199.3 secs Computing kpt #: 189 total cpu time spent up to now is 200.7 secs Computing kpt #: 190 total cpu time spent up to now is 201.9 secs Computing kpt #: 191 total cpu time spent up to now is 202.9 secs Computing kpt #: 192 total cpu time spent up to now is 204.0 secs Computing kpt #: 193 total cpu time spent up to now is 205.2 secs Computing kpt #: 194 total cpu time spent up to now is 206.2 secs Computing kpt #: 195 total cpu time spent up to now is 207.3 secs Computing kpt #: 196 total cpu time spent up to now is 208.3 secs Computing kpt #: 197 total cpu time spent up to now is 209.2 secs Computing kpt #: 198 total cpu time spent up to now is 210.2 secs Computing kpt #: 199 total cpu time spent up to now is 211.3 secs Computing kpt #: 200 total cpu time spent up to now is 212.3 secs Computing kpt #: 201 total cpu time spent up to now is 213.3 secs Computing kpt #: 202 total cpu time spent up to now is 214.3 secs Computing kpt #: 203 total cpu time spent up to now is 215.3 secs Computing kpt #: 204 total cpu time spent up to now is 216.4 secs Computing kpt #: 205 total cpu time spent up to now is 217.4 secs Computing kpt #: 206 total cpu time spent up to now is 218.4 secs Computing kpt #: 207 total cpu time spent up to now is 219.4 secs Computing kpt #: 208 total cpu time spent up to now is 220.5 secs Computing kpt #: 209 total cpu time spent up to now is 221.5 secs Computing kpt #: 210 total cpu time spent up to now is 222.7 secs Computing kpt #: 211 total cpu time spent up to now is 223.8 secs Computing kpt #: 212 total cpu time spent up to now is 225.0 secs Computing kpt #: 213 total cpu time spent up to now is 226.1 secs Computing kpt #: 214 total cpu time spent up to now is 227.5 secs Computing kpt #: 215 total cpu time spent up to now is 228.9 secs Computing kpt #: 216 total cpu time spent up to now is 230.4 secs Computing kpt #: 217 total cpu time spent up to now is 231.8 secs Computing kpt #: 218 total cpu time spent up to now is 233.6 secs Computing kpt #: 219 total cpu time spent up to now is 234.9 secs ethr = 2.78E-08, avg # of iterations = 39.6 total cpu time spent up to now is 234.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -2.3867 -2.3867 0.3077 0.3077 0.3077 0.3077 0.3103 0.3103 5.0816 5.0816 5.0816 5.0816 5.1091 5.1091 5.8886 5.8886 5.9535 5.9535 5.9535 5.9535 6.9410 6.9410 7.1627 7.1627 7.1627 7.1627 7.7187 7.7187 8.0238 8.0238 8.0238 8.0238 8.7242 8.7242 8.7916 8.7916 8.7916 8.7916 10.9058 10.9058 10.9639 10.9640 10.9640 10.9640 k = 0.0000 0.0179-0.0000 ( 7124 PWs) bands (ev): -2.3852 -2.3852 0.2656 0.2671 0.3090 0.3094 0.3479 0.3499 5.0311 5.0439 5.0871 5.0940 5.1320 5.1582 5.8264 5.8762 5.9194 5.9327 6.0007 6.0337 6.9374 6.9451 7.1560 7.1586 7.1686 7.1712 7.7177 7.7210 8.0217 8.0226 8.0249 8.0268 8.7124 8.7338 8.7713 8.7857 8.7985 8.8122 10.9015 10.9071 10.9576 10.9579 10.9648 10.9706 k = 0.0000 0.0357-0.0000 ( 7132 PWs) bands (ev): -2.3809 -2.3809 0.2217 0.2230 0.3107 0.3115 0.3863 0.3886 4.9809 4.9912 5.0905 5.0964 5.1818 5.2111 5.7594 5.8026 5.9125 5.9193 6.0729 6.1163 6.9350 6.9486 7.1478 7.1578 7.1759 7.1846 7.7181 7.7244 8.0187 8.0230 8.0253 8.0317 8.6995 8.7399 8.7517 8.7798 8.8071 8.8327 10.8947 10.9030 10.9466 10.9516 10.9629 10.9773 k = 0.0000 0.0536-0.0000 ( 7136 PWs) bands (ev): -2.3736 -2.3736 0.1760 0.1771 0.3136 0.3148 0.4227 0.4254 4.9312 4.9377 5.0954 5.1021 5.2307 5.2634 5.6945 5.7333 5.8874 5.9063 6.1521 6.2008 6.9336 6.9496 7.1381 7.1580 7.1877 7.2027 7.7199 7.7286 8.0147 8.0237 8.0260 8.0384 8.6864 8.7330 8.7422 8.7736 8.8177 8.8528 10.8845 10.8908 10.9318 10.9458 10.9618 10.9839 k = 0.0000 0.0714-0.0000 ( 7148 PWs) bands (ev): -2.3635 -2.3635 0.1285 0.1295 0.3178 0.3194 0.4573 0.4603 4.8826 4.8847 5.1019 5.1103 5.2779 5.3141 5.6335 5.6691 5.8573 5.8847 6.2339 6.2864 6.9327 6.9469 7.1278 7.1583 7.2059 7.2255 7.7228 7.7332 8.0097 8.0226 8.0294 8.0469 8.6740 8.7158 8.7412 8.7666 8.8296 8.8722 10.8680 10.8700 10.9178 10.9400 10.9633 10.9900 k = 0.0000 0.0893-0.0000 ( 7156 PWs) bands (ev): -2.3504 -2.3504 0.0792 0.0801 0.3231 0.3252 0.4899 0.4933 4.8327 4.8351 5.1100 5.1205 5.3221 5.3614 5.5773 5.6118 5.8233 5.8563 6.3166 6.3724 6.9310 6.9393 7.1180 7.1589 7.2307 7.2526 7.7266 7.7375 8.0037 8.0206 8.0345 8.0573 8.6628 8.7003 8.7376 8.7591 8.8418 8.8904 10.8425 10.8435 10.9076 10.9343 10.9666 10.9955 k = 0.0000 0.1071-0.0000 ( 7164 PWs) bands (ev): -2.3346 -2.3346 0.0282 0.0289 0.3297 0.3322 0.5206 0.5244 4.7822 4.7893 5.1192 5.1326 5.3611 5.4010 5.5276 5.5656 5.7874 5.8227 6.3990 6.4577 6.9267 6.9272 7.1103 7.1604 7.2611 7.2837 7.7307 7.7409 7.9969 8.0183 8.0409 8.0694 8.6532 8.6869 8.7323 8.7510 8.8535 8.9073 10.8104 10.8128 10.9006 10.9286 10.9706 11.0000 k = 0.0000 0.1250-0.0000 ( 7164 PWs) bands (ev): -2.3159 -2.3159 -0.0245 -0.0239 0.3375 0.3403 0.5492 0.5535 4.7335 4.7453 5.1290 5.1460 5.3889 5.4203 5.4885 5.5428 5.7527 5.7858 6.4794 6.5414 6.9095 6.9207 7.1059 7.1630 7.2961 7.3182 7.7345 7.7426 7.9897 8.0164 8.0484 8.0830 8.6458 8.6761 8.7258 8.7427 8.8642 8.9223 10.7757 10.7786 10.8954 10.9228 10.9746 11.0035 k = 0.0000 0.1429-0.0000 ( 7164 PWs) bands (ev): -2.2944 -2.2944 -0.0789 -0.0783 0.3463 0.3496 0.5758 0.5805 4.6870 4.7036 5.1385 5.1602 5.3917 5.4078 5.4698 5.5532 5.7241 5.7488 6.5557 6.6219 6.8886 6.9118 7.1057 7.1665 7.3347 7.3558 7.7371 7.7416 7.9828 8.0158 8.0567 8.0979 8.6409 8.6685 8.7186 8.7345 8.8732 8.9352 10.7396 10.7426 10.8911 10.9168 10.9784 11.0058 k = 0.0000 0.1607-0.0000 ( 7180 PWs) bands (ev): -2.2701 -2.2701 -0.1349 -0.1344 0.3563 0.3600 0.6004 0.6055 4.6429 4.6643 5.1467 5.1745 5.3707 5.3811 5.4644 5.5736 5.7088 5.7192 6.6245 6.6970 6.8661 6.9032 7.1095 7.1706 7.3758 7.3957 7.7371 7.7377 7.9769 8.0179 8.0657 8.1140 8.6391 8.6644 8.7113 8.7265 8.8801 8.9456 10.7033 10.7061 10.8871 10.9102 10.9820 11.0071 k = 0.0000 0.1786-0.0000 ( 7180 PWs) bands (ev): -2.2432 -2.2432 -0.1924 -0.1919 0.3673 0.3714 0.6227 0.6284 4.6018 4.6279 5.1520 5.1873 5.3459 5.3556 5.4486 5.5740 5.7126 5.7137 6.6797 6.7593 6.8488 6.9004 7.1169 7.1745 7.4187 7.4375 7.7282 7.7357 7.9730 8.0240 8.0751 8.1308 8.6408 8.6647 8.7041 8.7192 8.8847 8.9533 10.6674 10.6698 10.8832 10.9030 10.9854 11.0075 k = 0.0000 0.1964-0.0000 ( 7176 PWs) bands (ev): -2.2135 -2.2135 -0.2515 -0.2510 0.3793 0.3839 0.6430 0.6491 4.5637 4.5945 5.1526 5.1966 5.3259 5.3365 5.4179 5.5459 5.7334 5.7374 6.7131 6.7790 6.8661 6.9115 7.1269 7.1773 7.4628 7.4806 7.7148 7.7306 7.9715 8.0353 8.0846 8.1479 8.6466 8.6699 8.6975 8.7129 8.8868 8.9581 10.6325 10.6341 10.8792 10.8952 10.9889 11.0074 k = 0.0000 0.2143-0.0000 ( 7172 PWs) bands (ev): -2.1812 -2.1812 -0.3118 -0.3114 0.3923 0.3972 0.6609 0.6676 4.5292 4.5644 5.1478 5.1998 5.3123 5.3251 5.3797 5.5043 5.7650 5.7753 6.7221 6.7595 6.9144 6.9386 7.1388 7.1778 7.5075 7.5241 7.6975 7.7229 7.9728 8.0520 8.0938 8.1648 8.6568 8.6793 8.6933 8.7082 8.8863 8.9598 10.5987 10.5993 10.8753 10.8871 10.9928 11.0074 k = 0.0000 0.2321-0.0000 ( 7180 PWs) bands (ev): -2.1463 -2.1463 -0.3735 -0.3731 0.4061 0.4115 0.6767 0.6839 4.4983 4.5380 5.1381 5.1966 5.2936 5.3191 5.3508 5.4598 5.8024 5.8183 6.7151 6.7324 6.9619 6.9728 7.1518 7.1748 7.5525 7.5668 7.6781 7.7138 7.9764 8.0735 8.1025 8.1810 8.6702 8.6817 8.7036 8.7073 8.8835 8.9587 10.5653 10.5661 10.8717 10.8790 10.9973 11.0080 k = 0.0000 0.2500-0.0000 ( 7196 PWs) bands (ev): -2.1089 -2.1089 -0.4364 -0.4360 0.4208 0.4266 0.6901 0.6979 4.4714 4.5152 5.1254 5.1896 5.2529 5.3125 5.3478 5.4196 5.8430 5.8634 6.7010 6.7048 7.0017 7.0046 7.1652 7.1671 7.5975 7.6032 7.6632 7.7049 7.9815 8.0971 8.1117 8.1959 8.6778 8.6805 8.7172 8.7285 8.8791 8.9552 10.5320 10.5344 10.8688 10.8717 11.0028 11.0096 k = 0.0000 0.2679-0.0000 ( 7172 PWs) bands (ev): -2.0690 -2.0690 -0.5004 -0.5000 0.4361 0.4423 0.7013 0.7095 4.4487 4.4965 5.1109 5.1806 5.2029 5.2957 5.3573 5.3929 5.8857 5.9095 6.6785 6.6852 7.0285 7.0324 7.1535 7.1778 7.6112 7.6421 7.6768 7.6981 7.9869 8.1105 8.1314 8.2090 8.6738 8.6827 8.7433 8.7609 8.8750 8.9503 10.4992 10.5034 10.8659 10.8673 11.0093 11.0127 k = 0.0000 0.2857-0.0000 ( 7176 PWs) bands (ev): -2.0267 -2.0267 -0.5653 -0.5649 0.4522 0.4588 0.7102 0.7188 4.4302 4.4818 5.0948 5.1434 5.1794 5.2651 5.3701 5.3831 5.9297 5.9563 6.6549 6.6707 7.0419 7.0535 7.1333 7.1879 7.5972 7.6841 7.6972 7.7145 7.9913 8.1143 8.1581 8.2199 8.6703 8.6818 8.7788 8.7939 8.8785 8.9471 10.4663 10.4726 10.8623 10.8679 11.0171 11.0173 k = 0.0000 0.3036-0.0000 ( 7180 PWs) bands (ev): -1.9821 -1.9821 -0.6310 -0.6307 0.4688 0.4758 0.7167 0.7258 4.4162 4.4714 5.0758 5.0883 5.1753 5.2301 5.3821 5.3828 5.9747 6.0036 6.6350 6.6591 7.0445 7.0652 7.1064 7.1935 7.5833 7.6938 7.7329 7.7564 7.9934 8.1144 8.1837 8.2285 8.6675 8.6804 8.8098 8.8141 8.9077 8.9531 10.4330 10.4415 10.8617 10.8715 11.0238 11.0264 k = 0.0000 0.3214-0.0000 ( 7180 PWs) bands (ev): -1.9353 -1.9353 -0.6974 -0.6971 0.4858 0.4932 0.7210 0.7304 4.4067 4.4652 5.0323 5.0510 5.1750 5.1999 5.3832 5.3936 6.0206 6.0514 6.6196 6.6517 7.0366 7.0666 7.0745 7.1929 7.5750 7.6998 7.7768 7.7988 7.9919 8.1111 8.2061 8.2349 8.6654 8.6793 8.8062 8.8342 8.9652 8.9828 10.3987 10.4094 10.8646 10.8786 11.0322 11.0372 k = 0.0000 0.3393-0.0000 ( 7176 PWs) bands (ev): -1.8863 -1.8863 -0.7643 -0.7640 0.5032 0.5110 0.7230 0.7328 4.4018 4.4634 4.9767 5.0183 5.1779 5.1798 5.3831 5.4016 6.0674 6.0997 6.6093 6.6489 7.0191 7.0331 7.0638 7.1853 7.5740 7.7103 7.8208 7.8406 7.9861 8.1044 8.2241 8.2390 8.6640 8.6786 8.7950 8.8339 9.0382 9.0407 10.3628 10.3757 10.8716 10.8898 11.0427 11.0497 k = 0.0000 0.3571-0.0000 ( 7196 PWs) bands (ev): -1.8352 -1.8352 -0.8316 -0.8313 0.5209 0.5291 0.7229 0.7329 4.4015 4.4660 4.9220 4.9784 5.1700 5.1839 5.3806 5.4059 6.1150 6.1485 6.6046 6.6510 6.9897 6.9934 7.0513 7.1711 7.5801 7.7249 7.8643 7.8815 7.9757 8.0943 8.2375 8.2410 8.6632 8.6785 8.7812 8.8224 9.1168 9.1211 10.3244 10.3396 10.8830 10.9055 11.0552 11.0640 k = 0.0000 0.3750-0.0000 ( 7196 PWs) bands (ev): -1.7822 -1.7821 -0.8991 -0.8989 0.5387 0.5472 0.7206 0.7309 4.4057 4.4729 4.8686 4.9342 5.1683 5.1930 5.3749 5.4063 6.1635 6.1979 6.6056 6.6576 6.9430 6.9617 7.0328 7.1510 7.5926 7.7430 7.9073 7.9201 7.9620 8.0808 8.2407 8.2459 8.6631 8.6789 8.7667 8.8063 9.2032 9.2108 10.2831 10.3002 10.8991 10.9261 11.0698 11.0801 k = 0.0000 0.3929-0.0000 ( 7204 PWs) bands (ev): -1.7273 -1.7272 -0.9667 -0.9665 0.5564 0.5653 0.7163 0.7268 4.4145 4.4841 4.8168 4.8881 5.1727 5.2047 5.3660 5.4025 6.2129 6.2479 6.6115 6.6673 6.8947 6.9267 7.0090 7.1260 7.6101 7.7641 7.9350 7.9493 7.9666 8.0644 8.2379 8.2493 8.6637 8.6799 8.7523 8.7887 9.2957 9.3052 10.2379 10.2567 10.9203 10.9516 11.0865 11.0981 k = 0.0000 0.4107-0.0000 ( 7192 PWs) bands (ev): -1.6706 -1.6705 -1.0342 -1.0340 0.5741 0.5833 0.7101 0.7208 4.4277 4.4995 4.7669 4.8418 5.1815 5.2189 5.3539 5.3947 6.2631 6.2984 6.6210 6.6769 6.8470 6.8927 6.9808 7.0968 7.6315 7.7875 7.9146 7.9901 8.0013 8.0453 8.2323 8.2476 8.6651 8.6816 8.7384 8.7710 9.3914 9.4025 10.1882 10.2083 10.9467 10.9824 11.1052 11.1179 k = 0.0000 0.4286-0.0000 ( 7208 PWs) bands (ev): -1.6123 -1.6122 -1.1015 -1.1012 0.5915 0.6010 0.7022 0.7129 4.4452 4.5189 4.7192 4.7963 5.1938 5.2352 5.3392 5.3832 6.3141 6.3494 6.6299 6.6804 6.8040 6.8666 6.9494 7.0644 7.6560 7.8125 7.8890 8.0208 8.0325 8.0366 8.2237 8.2408 8.6672 8.6841 8.7254 8.7543 9.4882 9.5008 10.1332 10.1542 10.9786 11.0183 11.1257 11.1395 k = 0.0000 0.4464-0.0000 ( 7212 PWs) bands (ev): -1.5524 -1.5523 -1.1683 -1.1681 0.6084 0.6182 0.6925 0.7033 4.4668 4.5422 4.6739 4.7523 5.2089 5.2532 5.3222 5.3686 6.3657 6.4008 6.6294 6.6692 6.7746 6.8572 6.9158 7.0297 7.6826 7.8388 7.8610 7.9992 8.0681 8.0701 8.2118 8.2290 8.6703 8.6875 8.7135 8.7391 9.5842 9.5984 10.0725 10.0938 11.0163 11.0593 11.1476 11.1626 k = 0.0000 0.4643-0.0000 ( 7220 PWs) bands (ev): -1.4911 -1.4910 -1.2346 -1.2344 0.6248 0.6348 0.6814 0.6921 4.4925 4.5693 4.6313 4.7103 5.2260 5.2725 5.3036 5.3516 6.4178 6.4522 6.6080 6.6405 6.7699 6.8674 6.8810 6.9936 7.7110 7.8315 7.8659 7.9742 8.1013 8.1034 8.1965 8.2122 8.6744 8.6920 8.7030 8.7258 9.6779 9.6937 10.0056 10.0266 11.0600 11.1044 11.1696 11.1867 k = 0.0000 0.4821-0.0000 ( 7224 PWs) bands (ev): -1.4286 -1.4284 -1.3002 -1.3000 0.6404 0.6507 0.6689 0.6795 4.5220 4.5916 4.5999 4.6706 5.2447 5.2841 5.2926 5.3328 6.4698 6.5032 6.5685 6.5998 6.7865 6.8465 6.8912 6.9573 7.7405 7.8013 7.8934 7.9479 8.1299 8.1359 8.1776 8.1909 8.6796 8.6938 8.6979 8.7146 9.7678 9.7853 9.9323 9.9526 11.1095 11.1506 11.1876 11.2051 k = 0.0000 0.5000-0.0000 ( 7224 PWs) bands (ev): -1.3649 -1.3649 -1.3647 -1.3647 0.6552 0.6552 0.6656 0.6656 4.5551 4.5551 4.6337 4.6337 5.2642 5.2642 5.3129 5.3129 6.5207 6.5207 6.5530 6.5530 6.8140 6.8140 6.9224 6.9224 7.7707 7.7707 7.9208 7.9208 8.1554 8.1554 8.1653 8.1653 8.6861 8.6861 8.7053 8.7053 9.8529 9.8529 9.8719 9.8719 11.1639 11.1639 11.1854 11.1854 k = 0.0000 0.5000-0.0000 ( 7224 PWs) bands (ev): -1.3649 -1.3649 -1.3647 -1.3647 0.6552 0.6552 0.6656 0.6656 4.5551 4.5551 4.6337 4.6337 5.2642 5.2642 5.3129 5.3129 6.5207 6.5207 6.5530 6.5530 6.8140 6.8140 6.9224 6.9224 7.7707 7.7707 7.9208 7.9208 8.1554 8.1554 8.1653 8.1653 8.6861 8.6861 8.7053 8.7053 9.8529 9.8529 9.8719 9.8719 11.1639 11.1639 11.1854 11.1854 k = 0.0179 0.5000-0.0000 ( 7224 PWs) bands (ev): -1.3638 -1.3638 -1.3636 -1.3636 0.6538 0.6538 0.6643 0.6643 4.5553 4.5553 4.6347 4.6347 5.2627 5.2627 5.3130 5.3130 6.5180 6.5180 6.5520 6.5520 6.8135 6.8135 6.9218 6.9218 7.7720 7.7720 7.9228 7.9228 8.1550 8.1550 8.1703 8.1703 8.6866 8.6866 8.7061 8.7061 9.8536 9.8536 9.8727 9.8727 11.1545 11.1545 11.1868 11.1868 k = 0.0357 0.5000-0.0000 ( 7206 PWs) bands (ev): -1.3605 -1.3605 -1.3601 -1.3601 0.6496 0.6496 0.6602 0.6602 4.5559 4.5559 4.6375 4.6375 5.2581 5.2581 5.3130 5.3130 6.5102 6.5102 6.5489 6.5489 6.8117 6.8117 6.9198 6.9198 7.7757 7.7757 7.9285 7.9285 8.1572 8.1572 8.1818 8.1818 8.6884 8.6884 8.7084 8.7084 9.8556 9.8557 9.8751 9.8751 11.1334 11.1334 11.1780 11.1780 k = 0.0536 0.5000-0.0000 ( 7206 PWs) bands (ev): -1.3550 -1.3550 -1.3545 -1.3545 0.6427 0.6427 0.6533 0.6533 4.5570 4.5570 4.6420 4.6420 5.2512 5.2512 5.3125 5.3125 6.4982 6.4982 6.5431 6.5431 6.8087 6.8087 6.9164 6.9164 7.7823 7.7823 7.9378 7.9378 8.1636 8.1636 8.1974 8.1974 8.6914 8.6915 8.7122 8.7122 9.8591 9.8591 9.8791 9.8791 11.1041 11.1041 11.1504 11.1504 k = 0.0714 0.5000-0.0000 ( 7200 PWs) bands (ev): -1.3473 -1.3473 -1.3467 -1.3467 0.6330 0.6330 0.6438 0.6438 4.5588 4.5588 4.6482 4.6482 5.2426 5.2426 5.3110 5.3110 6.4826 6.4826 6.5343 6.5343 6.8043 6.8043 6.9114 6.9114 7.7921 7.7921 7.9503 7.9503 8.1743 8.1743 8.2160 8.2160 8.6962 8.6962 8.7179 8.7179 9.8640 9.8640 9.8845 9.8845 11.0672 11.0672 11.1103 11.1103 k = 0.0893 0.5000-0.0000 ( 7204 PWs) bands (ev): -1.3374 -1.3374 -1.3366 -1.3366 0.6206 0.6206 0.6316 0.6316 4.5615 4.5615 4.6559 4.6559 5.2327 5.2327 5.3084 5.3084 6.4641 6.4641 6.5226 6.5226 6.7985 6.7985 6.9047 6.9047 7.8054 7.8054 7.9658 7.9658 8.1885 8.1885 8.2364 8.2364 8.7030 8.7030 8.7256 8.7256 9.8703 9.8703 9.8913 9.8913 11.0231 11.0231 11.0625 11.0625 k = 0.1071 0.5000-0.0000 ( 7212 PWs) bands (ev): -1.3254 -1.3254 -1.3245 -1.3245 0.6056 0.6056 0.6167 0.6167 4.5654 4.5654 4.6651 4.6651 5.2220 5.2220 5.3045 5.3045 6.4432 6.4432 6.5079 6.5079 6.7911 6.7911 6.8963 6.8963 7.8223 7.8223 7.9841 7.9841 8.2051 8.2051 8.2577 8.2577 8.7125 8.7125 8.7358 8.7358 9.8780 9.8780 9.8995 9.8995 10.9728 10.9728 11.0092 11.0092 k = 0.1250 0.5000-0.0000 ( 7204 PWs) bands (ev): -1.3113 -1.3113 -1.3102 -1.3102 0.5880 0.5880 0.5993 0.5993 4.5705 4.5705 4.6755 4.6755 5.2110 5.2110 5.2994 5.2994 6.4200 6.4200 6.4902 6.4902 6.7824 6.7824 6.8861 6.8861 7.8429 7.8429 8.0051 8.0051 8.2229 8.2229 8.2785 8.2785 8.7254 8.7254 8.7493 8.7493 9.8870 9.8870 9.9088 9.9088 10.9174 10.9174 10.9519 10.9519 k = 0.1429 0.5000-0.0000 ( 7208 PWs) bands (ev): -1.2952 -1.2952 -1.2940 -1.2940 0.5680 0.5680 0.5794 0.5794 4.5771 4.5771 4.6872 4.6872 5.2000 5.2000 5.2931 5.2931 6.3949 6.3949 6.4698 6.4698 6.7724 6.7724 6.8742 6.8742 7.8668 7.8668 8.0288 8.0288 8.2404 8.2404 8.2978 8.2978 8.7424 8.7424 8.7669 8.7669 9.8971 9.8971 9.9191 9.9191 10.8581 10.8581 10.8916 10.8916 k = 0.1607 0.5000-0.0000 ( 7216 PWs) bands (ev): -1.2771 -1.2771 -1.2758 -1.2758 0.5456 0.5456 0.5572 0.5572 4.5853 4.5853 4.7001 4.7001 5.1893 5.1893 5.2858 5.2858 6.3678 6.3678 6.4466 6.4466 6.7615 6.7615 6.8609 6.8609 7.8936 7.8936 8.0552 8.0552 8.2562 8.2562 8.3145 8.3145 8.7642 8.7642 8.7895 8.7895 9.9079 9.9079 9.9299 9.9299 10.7961 10.7961 10.8295 10.8295 k = 0.1786 0.5000-0.0000 ( 7212 PWs) bands (ev): -1.2572 -1.2572 -1.2558 -1.2558 0.5210 0.5210 0.5326 0.5326 4.5951 4.5951 4.7140 4.7140 5.1793 5.1793 5.2779 5.2779 6.3389 6.3389 6.4207 6.4207 6.7499 6.7499 6.8464 6.8464 7.9228 7.9228 8.0840 8.0840 8.2690 8.2690 8.3281 8.3281 8.7915 8.7915 8.8180 8.8180 9.9190 9.9190 9.9409 9.9409 10.7327 10.7327 10.7664 10.7664 k = 0.1964 0.5000-0.0000 ( 7216 PWs) bands (ev): -1.2356 -1.2356 -1.2339 -1.2339 0.4943 0.4943 0.5059 0.5059 4.6067 4.6067 4.7289 4.7289 5.1705 5.1705 5.2695 5.2695 6.3081 6.3081 6.3919 6.3919 6.7380 6.7380 6.8310 6.8310 7.9535 7.9535 8.1148 8.1148 8.2782 8.2782 8.3385 8.3385 8.8245 8.8245 8.8530 8.8530 9.9295 9.9295 9.9512 9.9512 10.6690 10.6690 10.7034 10.7034 k = 0.2143 0.5000-0.0000 ( 7212 PWs) bands (ev): -1.2123 -1.2123 -1.2105 -1.2105 0.4657 0.4657 0.4773 0.4773 4.6199 4.6199 4.7445 4.7445 5.1632 5.1632 5.2611 5.2611 6.2753 6.2753 6.3604 6.3604 6.7262 6.7262 6.8150 6.8150 7.9849 7.9849 8.1468 8.1468 8.2838 8.2838 8.3466 8.3466 8.8633 8.8633 8.8945 8.8945 9.9383 9.9383 9.9600 9.9600 10.6064 10.6064 10.6419 10.6419 k = 0.2321 0.5000-0.0000 ( 7206 PWs) bands (ev): -1.1875 -1.1875 -1.1856 -1.1856 0.4354 0.4354 0.4468 0.4468 4.6347 4.6347 4.7605 4.7605 5.1578 5.1578 5.2530 5.2530 6.2406 6.2406 6.3262 6.3262 6.7147 6.7147 6.7989 6.7989 8.0157 8.0157 8.1786 8.1786 8.2873 8.2873 8.3535 8.3535 8.9077 8.9077 8.9420 8.9420 9.9438 9.9438 9.9657 9.9657 10.5463 10.5463 10.5833 10.5833 k = 0.2500 0.5000-0.0000 ( 7198 PWs) bands (ev): -1.1614 -1.1614 -1.1593 -1.1593 0.4036 0.4036 0.4149 0.4149 4.6510 4.6510 4.7767 4.7767 5.1548 5.1548 5.2457 5.2457 6.2038 6.2038 6.2892 6.2892 6.7037 6.7037 6.7827 6.7827 8.0444 8.0444 8.2062 8.2062 8.2928 8.2928 8.3611 8.3611 8.9572 8.9572 8.9951 8.9951 9.9443 9.9443 9.9667 9.9667 10.4908 10.4908 10.5294 10.5294 k = 0.2679 0.5000-0.0000 ( 7210 PWs) bands (ev): -1.1341 -1.1341 -1.1319 -1.1319 0.3706 0.3706 0.3816 0.3816 4.6686 4.6686 4.7926 4.7926 5.1549 5.1549 5.2397 5.2397 6.1649 6.1649 6.2497 6.2497 6.6934 6.6934 6.7670 6.7670 8.0695 8.0695 8.2217 8.2217 8.3083 8.3083 8.3717 8.3717 9.0113 9.0113 9.0528 9.0528 9.9378 9.9378 9.9608 9.9608 10.4416 10.4416 10.4819 10.4819 k = 0.2857 0.5000-0.0000 ( 7228 PWs) bands (ev): -1.1059 -1.1059 -1.1036 -1.1036 0.3367 0.3367 0.3474 0.3474 4.6871 4.6871 4.8077 4.8077 5.1585 5.1585 5.2353 5.2353 6.1239 6.1239 6.2078 6.2078 6.6839 6.6839 6.7517 6.7517 8.0894 8.0894 8.2225 8.2225 8.3371 8.3371 8.3874 8.3874 9.0690 9.0690 9.1146 9.1146 9.9226 9.9226 9.9462 9.9462 10.4005 10.4005 10.4424 10.4424 k = 0.3036 0.5000-0.0000 ( 7220 PWs) bands (ev): -1.0770 -1.0770 -1.0746 -1.0746 0.3022 0.3022 0.3125 0.3125 4.7063 4.7063 4.8214 4.8214 5.1662 5.1662 5.2333 5.2333 6.0810 6.0810 6.1637 6.1637 6.6754 6.6754 6.7372 6.7372 8.1032 8.1032 8.2143 8.2143 8.3737 8.3737 8.4097 8.4097 9.1294 9.1294 9.1794 9.1794 9.8982 9.8982 9.9221 9.9221 10.3681 10.3681 10.4113 10.4113 k = 0.3214 0.5000-0.0000 ( 7230 PWs) bands (ev): -1.0478 -1.0478 -1.0453 -1.0453 0.2676 0.2676 0.2774 0.2774 4.7256 4.7256 4.8333 4.8333 5.1783 5.1783 5.2342 5.2342 6.0363 6.0363 6.1177 6.1177 6.6677 6.6677 6.7236 6.7236 8.1110 8.1110 8.2021 8.2021 8.4133 8.4133 8.4393 8.4393 9.1912 9.1912 9.2465 9.2465 9.8653 9.8653 9.8898 9.8898 10.3434 10.3434 10.3878 10.3878 k = 0.3393 0.5000-0.0000 ( 7230 PWs) bands (ev): -1.0186 -1.0186 -1.0161 -1.0161 0.2332 0.2332 0.2425 0.2425 4.7446 4.7446 4.8431 4.8431 5.1950 5.1950 5.2387 5.2387 5.9902 5.9902 6.0700 6.0700 6.6611 6.6611 6.7109 6.7109 8.1139 8.1139 8.1881 8.1881 8.4536 8.4536 8.4754 8.4754 9.2526 9.2526 9.3145 9.3145 9.8260 9.8260 9.8525 9.8525 10.3240 10.3240 10.3696 10.3696 k = 0.3571 0.5000-0.0000 ( 7226 PWs) bands (ev): -0.9897 -0.9897 -0.9872 -0.9872 0.1996 0.1996 0.2083 0.2083 4.7627 4.7627 4.8506 4.8506 5.2161 5.2161 5.2474 5.2474 5.9429 5.9429 6.0211 6.0211 6.6553 6.6553 6.6992 6.6992 8.1132 8.1132 8.1736 8.1736 8.4945 8.4945 8.5161 8.5161 9.3109 9.3109 9.3812 9.3812 9.7839 9.7839 9.8156 9.8156 10.3068 10.3068 10.3536 10.3536 k = 0.3750 0.5000-0.0000 ( 7222 PWs) bands (ev): -0.9618 -0.9618 -0.9594 -0.9594 0.1674 0.1674 0.1753 0.1753 4.7795 4.7795 4.8559 4.8559 5.2404 5.2404 5.2613 5.2613 5.8949 5.8949 5.9713 5.9713 6.6506 6.6506 6.6886 6.6886 8.1105 8.1105 8.1594 8.1594 8.5361 8.5361 8.5588 8.5588 9.3616 9.3616 9.4421 9.4421 9.7449 9.7449 9.7860 9.7860 10.2888 10.2888 10.3368 10.3368 k = 0.3929 0.5000-0.0000 ( 7224 PWs) bands (ev): -0.9354 -0.9354 -0.9331 -0.9331 0.1372 0.1372 0.1443 0.1443 4.7947 4.7947 4.8592 4.8592 5.2658 5.2658 5.2822 5.2822 5.8471 5.8471 5.9210 5.9210 6.6468 6.6468 6.6791 6.6791 8.1067 8.1067 8.1460 8.1460 8.5781 8.5781 8.6016 8.6016 9.3981 9.3981 9.4870 9.4870 9.7210 9.7210 9.7720 9.7720 10.2678 10.2678 10.3166 10.3166 k = 0.4107 0.5000-0.0000 ( 7232 PWs) bands (ev): -0.9111 -0.9111 -0.9090 -0.9090 0.1098 0.1098 0.1159 0.1159 4.8080 4.8080 4.8607 4.8607 5.2907 5.2907 5.3104 5.3104 5.8003 5.8003 5.8709 5.8709 6.6439 6.6439 6.6706 6.6706 8.1028 8.1028 8.1339 8.1339 8.6195 8.6195 8.6428 8.6428 9.4144 9.4144 9.4998 9.4998 9.7296 9.7296 9.7814 9.7814 10.2419 10.2419 10.2908 10.2908 k = 0.4286 0.5000-0.0000 ( 7228 PWs) bands (ev): -0.8897 -0.8897 -0.8878 -0.8878 0.0859 0.0859 0.0910 0.0910 4.8195 4.8195 4.8608 4.8608 5.3168 5.3168 5.3421 5.3421 5.7559 5.7559 5.8218 5.8218 6.6420 6.6420 6.6632 6.6632 8.0993 8.0993 8.1232 8.1232 8.6589 8.6589 8.6808 8.6808 9.4117 9.4117 9.4812 9.4812 9.7711 9.7711 9.8147 9.8147 10.2101 10.2101 10.2582 10.2582 k = 0.4464 0.5000-0.0000 ( 7224 PWs) bands (ev): -0.8719 -0.8719 -0.8704 -0.8704 0.0663 0.0663 0.0703 0.0703 4.8291 4.8291 4.8595 4.8595 5.3446 5.3446 5.3734 5.3734 5.7163 5.7163 5.7748 5.7748 6.6411 6.6411 6.6569 6.6569 8.0968 8.0968 8.1142 8.1142 8.6946 8.6946 8.7134 8.7134 9.3985 9.3985 9.4497 9.4497 9.8282 9.8282 9.8650 9.8650 10.1719 10.1719 10.2182 10.2182 k = 0.4643 0.5000-0.0000 ( 7224 PWs) bands (ev): -0.8584 -0.8584 -0.8574 -0.8574 0.0519 0.0519 0.0546 0.0546 4.8372 4.8372 4.8571 4.8571 5.3725 5.3725 5.3996 5.3996 5.6854 5.6854 5.7319 5.7319 6.6412 6.6412 6.6516 6.6516 8.0956 8.0956 8.1069 8.1069 8.7243 8.7243 8.7383 8.7383 9.3844 9.3844 9.4183 9.4183 9.8897 9.8897 9.9238 9.9238 10.1279 10.1279 10.1712 10.1712 k = 0.4821 0.5000-0.0000 ( 7228 PWs) bands (ev): -0.8499 -0.8499 -0.8494 -0.8494 0.0433 0.0433 0.0446 0.0446 4.8438 4.8438 4.8537 4.8537 5.3974 5.3974 5.4147 5.4147 5.6694 5.6694 5.6962 5.6962 6.6422 6.6422 6.6475 6.6475 8.0958 8.0958 8.1014 8.1014 8.7453 8.7453 8.7529 8.7529 9.3765 9.3765 9.3935 9.3935 9.9501 9.9501 9.9822 9.9822 10.0815 10.0815 10.1190 10.1190 k = 0.5000 0.5000-0.0000 ( 7248 PWs) bands (ev): -0.8469 -0.8469 -0.8469 -0.8469 0.0408 0.0408 0.0408 0.0408 4.8493 4.8493 4.8493 4.8493 5.4136 5.4136 5.4136 5.4136 5.6734 5.6734 5.6734 5.6734 6.6443 6.6443 6.6443 6.6443 8.0977 8.0977 8.0977 8.0977 8.7553 8.7553 8.7553 8.7553 9.3790 9.3790 9.3790 9.3790 10.0002 10.0002 10.0002 10.0002 10.0697 10.0697 10.0697 10.0697 k = 0.5000 0.5000-0.0000 ( 7248 PWs) bands (ev): -0.8469 -0.8469 -0.8469 -0.8469 0.0408 0.0408 0.0408 0.0408 4.8493 4.8493 4.8493 4.8493 5.4136 5.4136 5.4136 5.4136 5.6734 5.6734 5.6734 5.6734 6.6443 6.6443 6.6443 6.6443 8.0977 8.0977 8.0977 8.0977 8.7553 8.7553 8.7553 8.7553 9.3790 9.3790 9.3790 9.3790 10.0002 10.0002 10.0002 10.0002 10.0697 10.0697 10.0697 10.0697 k = 0.4875 0.4875-0.0000 ( 7232 PWs) bands (ev): -0.8535 -0.8531 -0.8460 -0.8459 0.0411 0.0412 0.0462 0.0471 4.8359 4.8412 4.8547 4.8574 5.3851 5.3884 5.4307 5.4314 5.6616 5.6723 5.6927 5.7008 6.6416 6.6419 6.6479 6.6486 8.0930 8.0958 8.0987 8.1029 8.7417 8.7505 8.7537 8.7578 9.3687 9.3740 9.3864 9.3885 9.9500 9.9737 9.9934 10.0142 10.0563 10.0817 10.0939 10.1213 k = 0.4750 0.4750-0.0000 ( 7225 PWs) bands (ev): -0.8723 -0.8716 -0.8434 -0.8431 0.0425 0.0427 0.0625 0.0644 4.8166 4.8291 4.8585 4.8616 5.3476 5.3551 5.4397 5.4436 5.6670 5.6890 5.7267 5.7395 6.6392 6.6404 6.6533 6.6553 8.0884 8.0932 8.0984 8.1086 8.7163 8.7386 8.7434 8.7542 9.3510 9.3637 9.3999 9.4052 9.8914 9.9176 9.9810 10.0043 10.0766 10.1105 10.1393 10.1771 k = 0.4625 0.4625-0.0000 ( 7231 PWs) bands (ev): -0.9020 -0.9009 -0.8389 -0.8384 0.0447 0.0450 0.0886 0.0912 4.7921 4.8120 4.8612 4.8641 5.3048 5.3159 5.4438 5.4533 5.6875 5.7202 5.7703 5.7847 6.6366 6.6393 6.6613 6.6648 8.0835 8.0902 8.0967 8.1150 8.6813 8.7147 8.7299 8.7467 9.3258 9.3448 9.4204 9.4270 9.8314 9.8551 9.9754 9.9958 10.1032 10.1393 10.1888 10.2310 k = 0.4500 0.4500-0.0000 ( 7223 PWs) bands (ev): -0.9405 -0.9393 -0.8326 -0.8320 0.0479 0.0483 0.1223 0.1256 4.7637 4.7905 4.8621 4.8662 5.2601 5.2740 5.4462 5.4621 5.7193 5.7625 5.8193 5.8332 6.6336 6.6380 6.6724 6.6773 8.0779 8.0872 8.0936 8.1220 8.6394 8.6818 8.7132 8.7353 9.2940 9.3179 9.4440 9.4494 9.7726 9.7932 9.9771 9.9931 10.1303 10.1663 10.2369 10.2821 k = 0.4375 0.4375-0.0000 ( 7235 PWs) bands (ev): -0.9860 -0.9847 -0.8245 -0.8238 0.0519 0.0524 0.1617 0.1657 4.7330 4.7656 4.8612 4.8678 5.2161 5.2322 5.4486 5.4709 5.7590 5.8128 5.8712 5.8828 6.6302 6.6366 6.6869 6.6930 8.0713 8.0840 8.0893 8.1297 8.5930 8.6431 8.6933 8.7205 9.2568 9.2841 9.4639 9.4677 9.7182 9.7363 9.9861 9.9967 10.1556 10.1897 10.2829 10.3302 k = 0.4250 0.4250-0.0000 ( 7219 PWs) bands (ev): -1.0368 -1.0354 -0.8147 -0.8137 0.0567 0.0574 0.2051 0.2095 4.7012 4.7389 4.8580 4.8681 5.1749 5.1931 5.4515 5.4802 5.8030 5.8688 5.9241 5.9330 6.6265 6.6351 6.7049 6.7118 8.0636 8.0792 8.0847 8.1378 8.5439 8.6005 8.6705 8.7028 9.2156 9.2448 9.4690 9.4762 9.6739 9.6916 10.0013 10.0060 10.1779 10.2084 10.3274 10.3758 k = 0.4125 0.4125-0.0000 ( 7221 PWs) bands (ev): -1.0915 -1.0901 -0.8030 -0.8019 0.0624 0.0632 0.2508 0.2557 4.6694 4.7116 4.8518 4.8658 5.1383 5.1587 5.4555 5.4902 5.8481 5.9278 5.9752 5.9863 6.6224 6.6335 6.7263 6.7338 8.0548 8.0711 8.0813 8.1464 8.4937 8.5556 8.6454 8.6828 9.1716 9.2014 9.4524 9.4628 9.6477 9.6657 10.0187 10.0217 10.1973 10.2229 10.3710 10.4197 k = 0.4000 0.4000-0.0000 ( 7201 PWs) bands (ev): -1.1489 -1.1475 -0.7896 -0.7884 0.0688 0.0697 0.2977 0.3030 4.6386 4.6850 4.8414 4.8599 5.1081 5.1308 5.4606 5.5011 5.8913 5.9859 6.0247 6.0447 6.6181 6.6320 6.7510 6.7589 8.0446 8.0602 8.0781 8.1553 8.4435 8.5092 8.6188 8.6614 9.1257 9.1552 9.4157 9.4247 9.6398 9.6558 10.0344 10.0432 10.2151 10.2361 10.4145 10.4626 k = 0.3875 0.3875-0.0000 ( 7205 PWs) bands (ev): -1.2080 -1.2067 -0.7744 -0.7730 0.0760 0.0769 0.3448 0.3504 4.6095 4.6599 4.8264 4.8493 5.0855 5.1105 5.4670 5.5130 5.9301 6.0361 6.0790 6.1071 6.6139 6.6309 6.7786 6.7868 8.0323 8.0471 8.0745 8.1642 8.3941 8.4620 8.5917 8.6396 9.0789 9.1072 9.3668 9.3729 9.6374 9.6513 10.0500 10.0639 10.2336 10.2524 10.4581 10.5052 k = 0.3750 0.3750-0.0000 ( 7213 PWs) bands (ev): -1.2684 -1.2671 -0.7575 -0.7560 0.0837 0.0848 0.3911 0.3970 4.5826 4.6370 4.8070 4.8341 5.0709 5.0978 5.4746 5.5258 5.9631 6.0754 6.1401 6.1728 6.6102 6.6304 6.8086 6.8174 8.0166 8.0328 8.0702 8.1729 8.3462 8.4147 8.5649 8.6181 9.0319 9.0584 9.3110 9.3179 9.6295 9.6425 10.0654 10.0821 10.2562 10.2753 10.5021 10.5480 k = 0.3625 0.3625-0.0000 ( 7203 PWs) bands (ev): -1.3292 -1.3281 -0.7389 -0.7373 0.0921 0.0933 0.4361 0.4422 4.5584 4.6168 4.7843 4.8153 5.0633 5.0919 5.4836 5.5397 5.9896 6.1068 6.2041 6.2407 6.6075 6.6311 6.8404 6.8500 7.9958 8.0182 8.0648 8.1810 8.3005 8.3679 8.5391 8.5976 8.9854 9.0095 9.2524 9.2637 9.6104 9.6231 10.0818 10.0996 10.2848 10.3048 10.5467 10.5913 k = 0.3500 0.3500-0.0000 ( 7217 PWs) bands (ev): -1.3901 -1.3891 -0.7187 -0.7169 0.1011 0.1023 0.4791 0.4853 4.5370 4.5999 4.7598 4.7949 5.0612 5.0914 5.4939 5.5547 6.0096 6.1319 6.2679 6.3090 6.6066 6.6333 6.8733 6.8844 7.9693 8.0028 8.0582 8.1882 8.2572 8.3227 8.5150 8.5784 8.9398 8.9613 9.1942 9.2111 9.5779 9.5900 10.1010 10.1198 10.3186 10.3394 10.5915 10.6354 k = 0.3375 0.3375-0.0000 ( 7221 PWs) bands (ev): -1.4508 -1.4498 -0.6967 -0.6949 0.1104 0.1117 0.5197 0.5260 4.5188 4.5863 4.7352 4.7747 5.0627 5.0947 5.5053 5.5706 6.0235 6.1512 6.3293 6.3759 6.6091 6.6379 6.9067 6.9198 7.9374 7.9855 8.0503 8.1932 8.2169 8.2809 8.4928 8.5606 8.8957 8.9146 9.1383 9.1611 9.5323 9.5431 10.1248 10.1451 10.3555 10.3770 10.6363 10.6801 k = 0.3250 0.3250-0.0000 ( 7225 PWs) bands (ev): -1.5108 -1.5100 -0.6732 -0.6713 0.1202 0.1216 0.5574 0.5637 4.5038 4.5763 4.7120 4.7562 5.0667 5.1006 5.5179 5.5876 6.0317 6.1647 6.3858 6.4387 6.6170 6.6460 6.9401 6.9557 7.9003 7.9651 8.0414 8.1734 8.2014 8.2442 8.4722 8.5438 8.8537 8.8700 9.0855 9.1144 9.4759 9.4846 10.1536 10.1755 10.3936 10.4158 10.6803 10.7252 k = 0.3125 0.3125-0.0000 ( 7219 PWs) bands (ev): -1.5700 -1.5692 -0.6481 -0.6461 0.1303 0.1318 0.5919 0.5982 4.4919 4.5696 4.6915 4.7408 5.0721 5.1083 5.5313 5.6054 6.0347 6.1726 6.4342 6.4937 6.6339 6.6594 6.9732 6.9919 7.8589 7.9401 8.0315 8.1365 8.2014 8.2147 8.4527 8.5271 8.8143 8.8283 9.0368 9.0718 9.4112 9.4179 10.1868 10.2101 10.4317 10.4543 10.7226 10.7701 k = 0.3000 0.3000-0.0000 ( 7209 PWs) bands (ev): -1.6281 -1.6274 -0.6215 -0.6194 0.1407 0.1422 0.6229 0.6291 4.4832 4.5656 4.6751 4.7293 5.0782 5.1168 5.5454 5.6240 6.0330 6.1748 6.4717 6.5365 6.6628 6.6800 7.0058 7.0281 7.8143 7.9094 8.0209 8.1019 8.1827 8.2070 8.4335 8.5096 8.7782 8.7902 8.9928 9.0339 9.3407 9.3468 10.2235 10.2477 10.4688 10.4915 10.7618 10.8136 k = 0.2875 0.2875-0.0000 ( 7211 PWs) bands (ev): -1.6849 -1.6843 -0.5934 -0.5912 0.1512 0.1528 0.6502 0.6563 4.4774 4.5636 4.6644 4.7226 5.0846 5.1256 5.5600 5.6432 6.0270 6.1718 6.4980 6.5662 6.7013 6.7092 7.0379 7.0643 7.7678 7.8728 8.0093 8.0711 8.1584 8.2056 8.4138 8.4903 8.7459 8.7562 8.9540 9.0011 9.2666 9.2749 10.2623 10.2870 10.5044 10.5267 10.7968 10.8541 k = 0.2750 0.2750-0.0000 ( 7215 PWs) bands (ev): -1.7402 -1.7397 -0.5639 -0.5616 0.1618 0.1634 0.6736 0.6794 4.4744 4.5621 4.6610 4.7210 5.0909 5.1343 5.5747 5.6628 6.0172 6.1638 6.5159 6.5866 6.7391 6.7482 7.0698 7.1004 7.7209 7.8311 7.9962 8.0439 8.1346 8.2027 8.3926 8.4684 8.7177 8.7266 8.9208 8.9735 9.1920 9.2048 10.3021 10.3270 10.5384 10.5594 10.8265 10.8893 k = 0.2625 0.2625-0.0000 ( 7203 PWs) bands (ev): -1.7939 -1.7934 -0.5329 -0.5305 0.1725 0.1741 0.6930 0.6985 4.4741 4.5605 4.6661 4.7252 5.0969 5.1427 5.5894 5.6825 6.0040 6.1513 6.5286 6.6016 6.7739 6.7893 7.1013 7.1366 7.6751 7.7861 7.9801 8.0194 8.1108 8.1980 8.3693 8.4434 8.6936 8.7014 8.8933 8.9510 9.1200 9.1387 10.3419 10.3667 10.5705 10.5896 10.8508 10.9176 k = 0.2500 0.2500-0.0000 ( 7211 PWs) bands (ev): -1.8458 -1.8454 -0.5006 -0.4982 0.1831 0.1848 0.7082 0.7135 4.4764 4.5588 4.6796 4.7352 5.1025 5.1505 5.6036 5.7018 5.9879 6.1348 6.5384 6.6138 6.8060 6.8259 7.1321 7.1725 7.6320 7.7396 7.9594 7.9965 8.0870 8.1913 8.3440 8.4155 8.6732 8.6801 8.8713 8.9325 9.0531 9.0790 10.3808 10.4053 10.6011 10.6176 10.8704 10.9382 k = 0.2375 0.2375-0.0000 ( 7187 PWs) bands (ev): -1.8959 -1.8955 -0.4670 -0.4646 0.1936 0.1953 0.7193 0.7242 4.4812 4.5580 4.7008 4.7512 5.1074 5.1575 5.6171 5.7204 5.9693 6.1148 6.5461 6.6243 6.8338 6.8565 7.1608 7.2074 7.5934 7.6931 7.9334 7.9725 8.0647 8.1826 8.3170 8.3853 8.6559 8.6624 8.8539 8.9158 8.9940 9.0289 10.4179 10.4422 10.6301 10.6438 10.8864 10.9524 k = 0.2250 0.2250-0.0000 ( 7201 PWs) bands (ev): -1.9439 -1.9436 -0.4322 -0.4297 0.2039 0.2057 0.7262 0.7308 4.4885 4.5590 4.7285 4.7731 5.1117 5.1638 5.6295 5.7377 5.9488 6.0918 6.5520 6.6335 6.8566 6.8808 7.1850 7.2400 7.5611 7.6479 7.9033 7.9441 8.0457 8.1715 8.2891 8.3535 8.6412 8.6476 8.8394 8.8961 8.9466 8.9916 10.4529 10.4771 10.6579 10.6690 10.9000 10.9621 k = 0.2125 0.2125-0.0000 ( 7217 PWs) bands (ev): -1.9899 -1.9896 -0.3963 -0.3938 0.2140 0.2158 0.7291 0.7333 4.4985 4.5625 4.7620 4.8005 5.1153 5.1694 5.6405 5.7525 5.9271 6.0663 6.5560 6.6413 6.8745 6.8996 7.2020 7.2683 7.5365 7.6054 7.8707 7.9098 8.0309 8.1578 8.2615 8.3207 8.6288 8.6354 8.8259 8.8691 8.9152 8.9689 10.4855 10.5097 10.6843 10.6939 10.9118 10.9692 k = 0.2000 0.2000-0.0000 ( 7209 PWs) bands (ev): -2.0336 -2.0334 -0.3592 -0.3567 0.2238 0.2256 0.7279 0.7318 4.5112 4.5689 4.8003 4.8332 5.1182 5.1747 5.6496 5.7632 5.9060 6.0390 6.5577 6.6473 6.8880 6.9139 7.2096 7.2903 7.5187 7.5678 7.8377 7.8712 8.0198 8.1410 8.2354 8.2878 8.6187 8.6255 8.8116 8.8392 8.8974 8.9577 10.5163 10.5406 10.7092 10.7190 10.9223 10.9750 k = 0.1875 0.1875-0.0000 ( 7205 PWs) bands (ev): -2.0751 -2.0749 -0.3212 -0.3186 0.2332 0.2350 0.7229 0.7263 4.5267 4.5785 4.8425 4.8710 5.1202 5.1799 5.6562 5.7666 5.8884 6.0106 6.5565 6.6508 6.8978 6.9247 7.2076 7.3035 7.5000 7.5408 7.8062 7.8322 8.0114 8.1212 8.2116 8.2554 8.6111 8.6181 8.7970 8.8133 8.8882 8.9528 10.5457 10.5700 10.7329 10.7440 10.9315 10.9799 k = 0.1750 0.1750-0.0000 ( 7205 PWs) bands (ev): -2.1142 -2.1141 -0.2822 -0.2796 0.2423 0.2440 0.7141 0.7172 4.5452 4.5915 4.8871 4.9137 5.1216 5.1860 5.6593 5.7587 5.8782 5.9823 6.5517 6.6509 6.9047 6.9331 7.1985 7.3065 7.4721 7.5267 7.7767 7.7998 8.0051 8.0993 8.1902 8.2242 8.6059 8.6133 8.7837 8.7932 8.8841 8.9507 10.5746 10.5988 10.7556 10.7683 10.9394 10.9843 k = 0.1625 0.1625-0.0000 ( 7193 PWs) bands (ev): -2.1510 -2.1508 -0.2423 -0.2398 0.2509 0.2525 0.7017 0.7045 4.5667 4.6077 4.9319 4.9615 5.1222 5.1944 5.6578 5.7383 5.8765 5.9559 6.5427 6.6462 6.9096 6.9398 7.1855 7.2995 7.4393 7.5133 7.7499 7.7796 8.0004 8.0769 8.1707 8.1948 8.6030 8.6116 8.7726 8.7785 8.8823 8.9493 10.6037 10.6275 10.7771 10.7915 10.9460 10.9881 k = 0.1500 0.1500-0.0000 ( 7189 PWs) bands (ev): -2.1852 -2.1851 -0.2017 -0.1992 0.2590 0.2606 0.6860 0.6885 4.5912 4.6274 4.9741 5.0142 5.1223 5.2071 5.6498 5.7086 5.8795 5.9339 6.5286 6.6354 6.9131 6.9453 7.1716 7.2850 7.4045 7.4913 7.7316 7.7696 7.9974 8.0557 8.1522 8.1679 8.6025 8.6130 8.7638 8.7687 8.8812 8.9474 10.6336 10.6568 10.7972 10.8131 10.9512 10.9913 k = 0.1375 0.1375-0.0000 ( 7189 PWs) bands (ev): -2.2169 -2.2168 -0.1603 -0.1579 0.2665 0.2681 0.6670 0.6693 4.6189 4.6503 5.0108 5.0703 5.1222 5.2274 5.6337 5.6734 5.8828 5.9195 6.5088 6.6170 6.9159 6.9500 7.1588 7.2662 7.3691 7.4590 7.7230 7.7658 7.9961 8.0372 8.1335 8.1446 8.6043 8.6176 8.7573 8.7627 8.8797 8.9442 10.6645 10.6869 10.8157 10.8331 10.9551 10.9938 k = 0.1250 0.1250-0.0000 ( 7185 PWs) bands (ev): -2.2460 -2.2459 -0.1184 -0.1161 0.2736 0.2750 0.6451 0.6471 4.6495 4.6765 5.0392 5.1139 5.1363 5.2583 5.6085 5.6355 5.8829 5.9154 6.4828 6.5900 6.9185 6.9540 7.1482 7.2459 7.3342 7.4202 7.7209 7.7645 7.9964 8.0227 8.1137 8.1256 8.6084 8.6250 8.7530 8.7595 8.8770 8.9392 10.6964 10.7178 10.8327 10.8514 10.9577 10.9954 k = 0.1125 0.1125-0.0000 ( 7183 PWs) bands (ev): -2.2724 -2.2724 -0.0761 -0.0738 0.2800 0.2814 0.6204 0.6223 4.6832 4.7058 5.0587 5.1153 5.1925 5.3008 5.5740 5.5981 5.8819 5.9185 6.4501 6.5540 6.9211 6.9574 7.1404 7.2264 7.3011 7.3793 7.7216 7.7632 7.9982 8.0127 8.0944 8.1095 8.6147 8.6349 8.7504 8.7584 8.8729 8.9323 10.7291 10.7491 10.8482 10.8680 10.9592 10.9962 k = 0.1000 0.1000-0.0000 ( 7171 PWs) bands (ev): -2.2962 -2.2962 -0.0333 -0.0311 0.2858 0.2871 0.5932 0.5949 4.7198 4.7381 5.0706 5.1128 5.2489 5.3532 5.5319 5.5650 5.8831 5.9238 6.4107 6.5090 6.9236 6.9598 7.1356 7.2089 7.2709 7.3394 7.7227 7.7603 8.0013 8.0073 8.0769 8.0949 8.6231 8.6472 8.7491 8.7589 8.8671 8.9232 10.7619 10.7802 10.8626 10.8830 10.9598 10.9961 k = 0.0875 0.0875-0.0000 ( 7171 PWs) bands (ev): -2.3173 -2.3173 0.0097 0.0119 0.2910 0.2921 0.5636 0.5652 4.7592 4.7733 5.0776 5.1097 5.2947 5.4121 5.4852 5.5435 5.8870 5.9291 6.3649 6.4559 6.9257 6.9612 7.1336 7.1942 7.2443 7.3027 7.7231 7.7556 8.0050 8.0059 8.0618 8.0815 8.6332 8.6613 8.7487 8.7608 8.8597 8.9120 10.7941 10.8100 10.8763 10.8965 10.9596 10.9950 k = 0.0750 0.0750-0.0000 ( 7151 PWs) bands (ev): -2.3356 -2.3356 0.0529 0.0550 0.2955 0.2965 0.5318 0.5335 4.8012 4.8112 5.0816 5.1062 5.3149 5.4313 5.4790 5.5489 5.8929 5.9336 6.3130 6.3959 6.9276 6.9613 7.1339 7.1825 7.2218 7.2700 7.7227 7.7494 8.0070 8.0095 8.0491 8.0691 8.6448 8.6771 8.7486 8.7636 8.8508 8.8989 10.8245 10.8371 10.8902 10.9089 10.9590 10.9930 k = 0.0625 0.0625-0.0000 ( 7145 PWs) bands (ev): -2.3512 -2.3512 0.0960 0.0981 0.2994 0.3003 0.4982 0.4998 4.8458 4.8517 5.0839 5.1027 5.3026 5.3794 5.5440 5.5887 5.9001 5.9367 6.2557 6.3300 6.9291 6.9601 7.1360 7.1737 7.2033 7.2420 7.7216 7.7426 8.0100 8.0137 8.0390 8.0579 8.6575 8.6943 8.7483 8.7671 8.8406 8.8840 10.8513 10.8602 10.9052 10.9201 10.9583 10.9901 k = 0.0500 0.0500-0.0000 ( 7141 PWs) bands (ev): -2.3639 -2.3639 0.1391 0.1411 0.3026 0.3033 0.4628 0.4644 4.8924 4.8946 5.0854 5.0992 5.2693 5.3248 5.6124 5.6504 5.9080 5.9382 6.1939 6.2597 6.9305 6.9576 7.1395 7.1675 7.1889 7.2186 7.7201 7.7358 8.0136 8.0174 8.0314 8.0480 8.6712 8.7126 8.7474 8.7710 8.8297 8.8675 10.8718 10.8795 10.9215 10.9305 10.9581 10.9864 k = 0.0375 0.0375-0.0000 ( 7131 PWs) bands (ev): -2.3739 -2.3739 0.1820 0.1839 0.3051 0.3057 0.4258 0.4275 4.9386 4.9420 5.0867 5.0959 5.2264 5.2692 5.6832 5.7218 5.9160 5.9380 6.1287 6.1859 6.9322 6.9540 7.1439 7.1635 7.1783 7.1994 7.7187 7.7297 8.0172 8.0204 8.0263 8.0395 8.6852 8.7316 8.7451 8.7754 8.8187 8.8498 10.8854 10.8949 10.9374 10.9401 10.9592 10.9818 k = 0.0250 0.0250-0.0000 ( 7131 PWs) bands (ev): -2.3810 -2.3810 0.2244 0.2263 0.3070 0.3073 0.3876 0.3892 4.9851 4.9925 5.0882 5.0928 5.1794 5.2135 5.7551 5.7974 5.9230 5.9361 6.0617 6.1098 6.9344 6.9497 7.1491 7.1615 7.1708 7.1841 7.7177 7.7247 8.0203 8.0220 8.0238 8.0325 8.6992 8.7406 8.7515 8.7801 8.8083 8.8310 10.8948 10.9042 10.9488 10.9505 10.9617 10.9765 k = 0.0125 0.0125-0.0000 ( 7125 PWs) bands (ev): -2.3852 -2.3852 0.2664 0.2682 0.3081 0.3083 0.3481 0.3499 5.0329 5.0434 5.0889 5.0917 5.1307 5.1586 5.8259 5.8750 5.9204 5.9384 5.9973 6.0320 6.9373 6.9452 7.1552 7.1613 7.1658 7.1721 7.7176 7.7210 8.0222 8.0226 8.0240 8.0273 8.7124 8.7338 8.7715 8.7854 8.7992 8.8115 10.9015 10.9072 10.9567 10.9596 10.9641 10.9706 k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -2.3867 -2.3867 0.3077 0.3077 0.3077 0.3077 0.3103 0.3103 5.0816 5.0816 5.0816 5.0816 5.1091 5.1091 5.8886 5.8886 5.9535 5.9535 5.9535 5.9535 6.9410 6.9410 7.1627 7.1627 7.1627 7.1627 7.7187 7.7187 8.0238 8.0238 8.0238 8.0238 8.7242 8.7242 8.7916 8.7916 8.7916 8.7916 10.9058 10.9058 10.9639 10.9639 10.9640 10.9640 k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -2.3867 -2.3867 0.3077 0.3077 0.3077 0.3077 0.3103 0.3103 5.0816 5.0816 5.0816 5.0816 5.1091 5.1091 5.8886 5.8886 5.9535 5.9535 5.9535 5.9535 6.9410 6.9410 7.1627 7.1627 7.1627 7.1627 7.7187 7.7187 8.0238 8.0238 8.0238 8.0238 8.7242 8.7242 8.7916 8.7916 8.7916 8.7916 10.9058 10.9058 10.9639 10.9640 10.9640 10.9640 k = 0.0102 0.0102 0.0102 ( 7126 PWs) bands (ev): -2.3852 -2.3852 0.2665 0.2684 0.3077 0.3081 0.3483 0.3500 5.0334 5.0430 5.0897 5.0909 5.1304 5.1589 5.8256 5.8743 5.9215 5.9395 5.9965 6.0316 6.9373 6.9453 7.1551 7.1635 7.1635 7.1723 7.7176 7.7210 8.0222 8.0230 8.0235 8.0274 8.7124 8.7338 8.7715 8.7853 8.7994 8.8114 10.9015 10.9073 10.9565 10.9601 10.9637 10.9706 k = 0.0204 0.0204 0.0204 ( 7132 PWs) bands (ev): -2.3810 -2.3810 0.2251 0.2271 0.3055 0.3062 0.3882 0.3897 4.9864 4.9924 5.0862 5.0929 5.1788 5.2147 5.7534 5.7953 5.9331 5.9346 6.0589 6.1076 6.9342 6.9501 7.1494 7.1654 7.1666 7.1840 7.7176 7.7248 8.0211 8.0219 8.0229 8.0328 8.6990 8.7409 8.7513 8.7802 8.8088 8.8305 10.8947 10.9045 10.9484 10.9518 10.9607 10.9764 k = 0.0306 0.0306 0.0306 ( 7132 PWs) bands (ev): -2.3739 -2.3739 0.1836 0.1858 0.3020 0.3031 0.4271 0.4284 4.9412 4.9425 5.0823 5.0953 5.2253 5.2717 5.6791 5.7181 5.9329 5.9405 6.1223 6.1804 6.9317 6.9555 7.1457 7.1683 7.1727 7.1981 7.7183 7.7301 8.0184 8.0193 8.0260 8.0399 8.6847 8.7313 8.7458 8.7760 8.8193 8.8489 10.8856 10.8959 10.9392 10.9396 10.9569 10.9812 k = 0.0408 0.0408 0.0408 ( 7144 PWs) bands (ev): -2.3639 -2.3639 0.1422 0.1446 0.2972 0.2987 0.4647 0.4659 4.8946 4.8982 5.0776 5.0973 5.2672 5.3292 5.6047 5.6457 5.9333 5.9471 6.1821 6.2488 6.9297 6.9614 7.1442 7.1719 7.1826 7.2151 7.7191 7.7367 8.0153 8.0157 8.0318 8.0484 8.6702 8.7116 8.7490 8.7724 8.8301 8.8661 10.8736 10.8805 10.9237 10.9303 10.9536 10.9849 k = 0.0510 0.0510 0.0510 ( 7144 PWs) bands (ev): -2.3512 -2.3512 0.1011 0.1037 0.2912 0.2930 0.5008 0.5019 4.8489 4.8576 5.0716 5.0987 5.2987 5.3866 5.5317 5.5840 5.9355 5.9536 6.2365 6.3118 6.9283 6.9677 7.1448 7.1760 7.1971 7.2357 7.7197 7.7443 8.0113 8.0126 8.0402 8.0582 8.6559 8.6927 8.7511 8.7696 8.8406 8.8819 10.8574 10.8590 10.9071 10.9206 10.9510 10.9875 k = 0.0612 0.0612 0.0612 ( 7162 PWs) bands (ev): -2.3356 -2.3356 0.0605 0.0632 0.2841 0.2862 0.5350 0.5360 4.8056 4.8197 5.0637 5.0993 5.3076 5.4435 5.4611 5.5454 5.9396 5.9604 6.2842 6.3684 6.9275 6.9744 7.1475 7.1805 7.2170 7.2605 7.7193 7.7521 8.0063 8.0111 8.0514 8.0691 8.6424 8.6747 8.7528 8.7674 8.8502 8.8961 10.8326 10.8359 10.8914 10.9105 10.9485 10.9888 k = 0.0714 0.0714 0.0714 ( 7174 PWs) bands (ev): -2.3173 -2.3173 0.0206 0.0234 0.2759 0.2783 0.5672 0.5681 4.7645 4.7842 5.0530 5.0988 5.2835 5.3942 5.4995 5.5406 5.9456 5.9675 6.3245 6.4177 6.9272 6.9815 7.1522 7.1855 7.2428 7.2902 7.7174 7.7589 8.0011 8.0124 8.0652 8.0814 8.6300 8.6580 8.7544 8.7661 8.8585 8.9085 10.8027 10.8092 10.8774 10.9001 10.9453 10.9886 k = 0.0816 0.0816 0.0816 ( 7181 PWs) bands (ev): -2.2962 -2.2962 -0.0187 -0.0157 0.2667 0.2694 0.5970 0.5978 4.7253 4.7510 5.0390 5.0966 5.2351 5.3324 5.5540 5.5612 5.9537 5.9750 6.3568 6.4593 6.9274 6.9889 7.1585 7.1907 7.2745 7.3255 7.7133 7.7635 7.9959 8.0181 8.0802 8.0963 8.6192 8.6430 8.7565 8.7659 8.8652 8.9189 10.7704 10.7787 10.8647 10.8895 10.9409 10.9866 k = 0.0918 0.0918 0.0918 ( 7178 PWs) bands (ev): -2.2725 -2.2724 -0.0570 -0.0538 0.2565 0.2596 0.6241 0.6249 4.6874 4.7194 5.0213 5.0923 5.1780 5.2768 5.5924 5.6066 5.9641 5.9832 6.3813 6.4933 6.9283 6.9965 7.1662 7.1962 7.3113 7.3662 7.7065 7.7642 7.9908 8.0302 8.0940 8.1162 8.6103 8.6300 8.7593 8.7670 8.8701 8.9273 10.7369 10.7460 10.8527 10.8787 10.9349 10.9826 k = 0.1020 0.1020 0.1020 ( 7190 PWs) bands (ev): -2.2460 -2.2460 -0.0943 -0.0910 0.2456 0.2489 0.6483 0.6491 4.6500 4.6884 4.9999 5.0854 5.1213 5.2284 5.6263 5.6569 5.9768 5.9920 6.3985 6.5202 6.9299 7.0042 7.1749 7.2019 7.3524 7.4119 7.6963 7.7602 7.9861 8.0499 8.1057 8.1418 8.6037 8.6194 8.7631 8.7697 8.8735 8.9336 10.7032 10.7124 10.8408 10.8678 10.9270 10.9762 k = 0.1122 0.1122 0.1122 ( 7190 PWs) bands (ev): -2.2169 -2.2169 -0.1306 -0.1271 0.2340 0.2376 0.6694 0.6701 4.6121 4.6565 4.9760 5.0699 5.0754 5.1873 5.6591 5.7043 5.9920 6.0016 6.4095 6.5412 6.9319 7.0120 7.1844 7.2077 7.3958 7.4616 7.6825 7.7515 7.9815 8.0780 8.1154 8.1729 8.5997 8.6119 8.7683 8.7742 8.8753 8.9380 10.6700 10.6790 10.8290 10.8568 10.9167 10.9669 k = 0.1224 0.1224 0.1224 ( 7193 PWs) bands (ev): -2.1852 -2.1852 -0.1656 -0.1620 0.2218 0.2256 0.6872 0.6878 4.5727 4.6219 4.9514 5.0275 5.0619 5.1530 5.6889 5.7485 6.0096 6.0120 6.4157 6.5575 6.9340 7.0197 7.1943 7.2134 7.4396 7.5137 7.6649 7.7391 7.9772 8.1141 8.1235 8.2091 8.5988 8.6078 8.7750 8.7807 8.8762 8.9407 10.6383 10.6466 10.8169 10.8456 10.9036 10.9544 k = 0.1327 0.1327 0.1327 ( 7193 PWs) bands (ev): -2.1510 -2.1509 -0.1993 -0.1956 0.2091 0.2131 0.7014 0.7020 4.5309 4.5831 4.9279 4.9966 5.0444 5.1247 5.7145 5.7886 6.0232 6.0296 6.4188 6.5707 6.9359 7.0269 7.2046 7.2190 7.4808 7.5669 7.6436 7.7252 7.9730 8.1295 8.1574 8.2503 8.6011 8.6075 8.7834 8.7896 8.8768 8.9424 10.6085 10.6160 10.8044 10.8342 10.8873 10.9384 k = 0.1429 0.1429 0.1429 ( 7190 PWs) bands (ev): -2.1142 -2.1142 -0.2316 -0.2278 0.1961 0.2003 0.7120 0.7126 4.4864 4.5394 4.9060 4.9786 5.0229 5.1026 5.7348 5.8240 6.0349 6.0519 6.4206 6.5821 6.9366 7.0334 7.2152 7.2243 7.5151 7.6188 7.6194 7.7137 7.9686 8.1335 8.2067 8.2962 8.6069 8.6114 8.7937 8.8009 8.8783 8.9438 10.5814 10.5879 10.7913 10.8223 10.8677 10.9184 k = 0.1531 0.1531 0.1531 ( 7178 PWs) bands (ev): -2.0751 -2.0750 -0.2625 -0.2586 0.1827 0.1871 0.7189 0.7194 4.4395 4.4913 4.8847 4.9735 4.9970 5.0877 5.7493 5.8534 6.0473 6.0761 6.4231 6.5930 6.9354 7.0385 7.2260 7.2289 7.5364 7.5914 7.6701 7.7110 7.9639 8.1353 8.2602 8.3461 8.6163 8.6197 8.8061 8.8148 8.8819 8.9459 10.5573 10.5626 10.7774 10.8098 10.8444 10.8944 k = 0.1633 0.1633 0.1633 ( 7193 PWs) bands (ev): -2.0335 -2.0335 -0.2920 -0.2879 0.1692 0.1737 0.7219 0.7225 4.3907 4.4399 4.8617 4.9670 4.9803 5.0821 5.7575 5.8749 6.0608 6.1019 6.4281 6.6044 6.9311 7.0416 7.2326 7.2369 7.5400 7.5624 7.7179 7.7221 7.9589 8.1351 8.3154 8.3985 8.6292 8.6325 8.8210 8.8315 8.8895 8.9503 10.5364 10.5404 10.7622 10.7963 10.8176 10.8665 k = 0.1735 0.1735 0.1735 ( 7190 PWs) bands (ev): -1.9897 -1.9897 -0.3198 -0.3157 0.1556 0.1603 0.7212 0.7217 4.3409 4.3867 4.8348 4.9329 4.9979 5.0876 5.7593 5.8865 6.0765 6.1287 6.4370 6.6171 6.9225 7.0415 7.2354 7.2481 7.5289 7.5333 7.7450 7.7622 7.9536 8.1331 8.3690 8.4511 8.6456 8.6495 8.8395 8.8510 8.9029 8.9594 10.5189 10.5215 10.7455 10.7813 10.7873 10.8350 k = 0.1837 0.1837 0.1837 ( 7202 PWs) bands (ev): -1.9437 -1.9436 -0.3460 -0.3418 0.1420 0.1468 0.7167 0.7172 4.2909 4.3330 4.8030 4.8952 5.0248 5.1047 5.7547 5.8867 6.0950 6.1556 6.4507 6.6315 6.9085 7.0369 7.2373 7.2593 7.5060 7.5105 7.7735 7.8027 7.9481 8.1296 8.4172 8.5008 8.6654 8.6705 8.8629 8.8734 8.9242 8.9759 10.5047 10.5058 10.7266 10.7538 10.7638 10.8006 k = 0.1939 0.1939 0.1939 ( 7193 PWs) bands (ev): -1.8956 -1.8955 -0.3706 -0.3663 0.1285 0.1333 0.7085 0.7090 4.2415 4.2799 4.7665 4.8541 5.0598 5.1326 5.7439 5.8755 6.1158 6.1815 6.4692 6.6479 6.8882 7.0263 7.2387 7.2707 7.4825 7.4903 7.8035 7.8391 7.9426 8.1251 8.4563 8.5442 8.6884 8.6946 8.8918 8.8987 8.9558 9.0033 10.4932 10.4936 10.7049 10.7178 10.7421 10.7653 k = 0.2041 0.2041 0.2041 ( 7193 PWs) bands (ev): -1.8454 -1.8453 -0.3935 -0.3891 0.1151 0.1200 0.6968 0.6972 4.1934 4.2281 4.7260 4.8102 5.1018 5.1704 5.7277 5.8540 6.1375 6.2050 6.4921 6.6663 6.8615 7.0089 7.2404 7.2821 7.4640 7.4717 7.8326 7.8717 7.9371 8.1199 8.4844 8.5786 8.7143 8.7211 8.9243 8.9270 9.0013 9.0439 10.4834 10.4854 10.6799 10.6799 10.7124 10.7326 k = 0.2143 0.2143 0.2143 ( 7211 PWs) bands (ev): -1.7933 -1.7932 -0.4147 -0.4102 0.1019 0.1069 0.6817 0.6821 4.1470 4.1782 4.6825 4.7638 5.1496 5.2169 5.7070 5.8239 6.1577 6.2239 6.5185 6.6867 6.8293 6.9856 7.2432 7.2936 7.4510 7.4564 7.8598 7.9005 7.9319 8.1144 8.5018 8.6029 8.7429 8.7495 8.9582 8.9583 9.0615 9.0983 10.4760 10.4796 10.6408 10.6508 10.6752 10.7020 k = 0.2245 0.2245 0.2245 ( 7199 PWs) bands (ev): -1.7394 -1.7393 -0.4341 -0.4296 0.0890 0.0941 0.6634 0.6638 4.1028 4.1308 4.6368 4.7156 5.2016 5.2710 5.6833 5.7867 6.1733 6.2355 6.5474 6.7088 6.7944 6.9590 7.2477 7.3052 7.4432 7.4451 7.8845 7.9257 7.9272 8.1090 8.5104 8.6177 8.7740 8.7798 8.9924 8.9937 9.1340 9.1644 10.4707 10.4760 10.6014 10.6173 10.6356 10.6685 k = 0.2347 0.2347 0.2347 ( 7211 PWs) bands (ev): -1.6838 -1.6836 -0.4517 -0.4472 0.0765 0.0815 0.6420 0.6424 4.0612 4.0861 4.5894 4.6660 5.2552 5.3319 5.6590 5.7437 6.1806 6.2364 6.5771 6.7325 6.7616 6.9336 7.2539 7.3168 7.4377 7.4395 7.9065 7.9232 7.9474 8.1039 8.5128 8.6245 8.8074 8.8125 9.0294 9.0310 9.2149 9.2391 10.4671 10.4742 10.5627 10.5795 10.5963 10.6301 k = 0.2449 0.2449 0.2449 ( 7208 PWs) bands (ev): -1.6267 -1.6264 -0.4675 -0.4630 0.0643 0.0693 0.6179 0.6183 4.0225 4.0444 4.5411 4.6156 5.3056 5.3988 5.6389 5.6960 6.1750 6.2234 6.6049 6.7382 6.7574 6.9141 7.2616 7.3284 7.4336 7.4388 7.9199 7.9256 7.9660 8.0994 8.5107 8.6253 8.8428 8.8474 9.0693 9.0707 9.3010 9.3194 10.4648 10.4737 10.5258 10.5379 10.5586 10.5869 k = 0.2551 0.2551 0.2551 ( 7223 PWs) bands (ev): -1.5681 -1.5678 -0.4814 -0.4769 0.0524 0.0575 0.5912 0.5916 3.9867 4.0059 4.4923 4.5647 5.3440 5.4710 5.6319 5.6443 6.1523 6.1940 6.6266 6.7333 6.7835 6.9044 7.2704 7.3401 7.4323 7.4402 7.9174 7.9418 7.9815 8.0956 8.5055 8.6213 8.8800 8.8843 9.1122 9.1130 9.3897 9.4025 10.4622 10.4726 10.4930 10.4949 10.5230 10.5400 k = 0.2653 0.2653 0.2653 ( 7217 PWs) bands (ev): -1.5082 -1.5079 -0.4936 -0.4890 0.0409 0.0460 0.5623 0.5626 3.9542 3.9708 4.4436 4.5139 5.3585 5.5476 5.5892 5.6499 6.1102 6.1480 6.6414 6.7499 6.8106 6.9062 7.2800 7.3518 7.4330 7.4432 7.9157 7.9551 7.9941 8.0926 8.4980 8.6137 8.9191 8.9232 9.1579 9.1580 9.4791 9.4863 10.4393 10.4546 10.4713 10.4818 10.4859 10.4955 k = 0.2755 0.2755 0.2755 ( 7208 PWs) bands (ev): -1.4472 -1.4469 -0.5038 -0.4993 0.0299 0.0349 0.5312 0.5315 3.9251 3.9392 4.3953 4.4636 5.3456 5.5314 5.6276 5.6964 6.0502 6.0875 6.6559 6.7811 6.8384 6.9189 7.2903 7.3636 7.4350 7.4471 7.9146 7.9658 8.0040 8.0903 8.4884 8.6028 8.9597 8.9639 9.2058 9.2065 9.5674 9.5692 10.3934 10.4277 10.4368 10.4660 10.4713 10.4848 k = 0.2857 0.2857 0.2857 ( 7208 PWs) bands (ev): -1.3853 -1.3849 -0.5123 -0.5078 0.0192 0.0241 0.4984 0.4987 3.8994 3.9112 4.3479 4.4141 5.3131 5.4712 5.7084 5.7632 5.9754 6.0170 6.6748 6.8193 6.8670 6.9405 7.3010 7.3755 7.4379 7.4517 7.9142 7.9740 8.0115 8.0888 8.4768 8.5889 9.0019 9.0062 9.2566 9.2581 9.6496 9.6534 10.3459 10.3862 10.4042 10.4431 10.4749 10.4903 k = 0.2959 0.2959 0.2959 ( 7202 PWs) bands (ev): -1.3225 -1.3222 -0.5188 -0.5143 0.0089 0.0137 0.4639 0.4642 3.8773 3.8868 4.3019 4.3660 5.2695 5.4090 5.7803 5.8421 5.8898 5.9490 6.6984 6.8610 6.8962 6.9686 7.3121 7.3876 7.4413 7.4567 7.9140 7.9799 8.0167 8.0877 8.4630 8.5720 9.0457 9.0501 9.3102 9.3127 9.7264 9.7358 10.2993 10.3369 10.3855 10.4255 10.4806 10.4979 k = 0.3061 0.3061 0.3061 ( 7208 PWs) bands (ev): -1.2593 -1.2588 -0.5234 -0.5190 -0.0011 0.0037 0.4281 0.4284 3.8588 3.8660 4.2575 4.3196 5.2192 5.3453 5.7862 5.7965 5.9282 5.9423 6.7256 6.9045 6.9260 7.0011 7.3235 7.3999 7.4448 7.4620 7.9139 7.9839 8.0197 8.0869 8.4468 8.5521 9.0910 9.0956 9.3668 9.3703 9.7987 9.8136 10.2550 10.2903 10.3722 10.4133 10.4883 10.5073 k = 0.3163 0.3163 0.3163 ( 7214 PWs) bands (ev): -1.1957 -1.1952 -0.5262 -0.5218 -0.0108 -0.0061 0.3911 0.3915 3.8439 3.8490 4.2151 4.2752 5.1648 5.2803 5.6979 5.7102 6.0146 6.0190 6.7553 6.9487 6.9564 7.0363 7.3352 7.4125 7.4484 7.4677 7.9135 7.9860 8.0209 8.0858 8.4281 8.5291 9.1379 9.1428 9.4265 9.4308 9.8656 9.8859 10.2138 10.2474 10.3650 10.4065 10.4981 10.5189 k = 0.3265 0.3265 0.3265 ( 7223 PWs) bands (ev): -1.1319 -1.1314 -0.5271 -0.5228 -0.0203 -0.0157 0.3533 0.3536 3.8327 3.8357 4.1751 4.2333 5.1077 5.2143 5.5959 5.6150 6.1044 6.1130 6.7869 6.9874 6.9931 7.0728 7.3472 7.4255 7.4517 7.4736 7.9124 7.9866 8.0203 8.0840 8.4066 8.5029 9.1867 9.1919 9.4892 9.4944 9.9263 9.9516 10.1766 10.2094 10.3641 10.4050 10.5101 10.5325 k = 0.3367 0.3367 0.3367 ( 7223 PWs) bands (ev): -1.0683 -1.0677 -0.5261 -0.5219 -0.0296 -0.0251 0.3147 0.3151 3.8251 3.8262 4.1378 4.1940 5.0485 5.1476 5.4919 5.5142 6.1987 6.2090 6.8197 7.0190 7.0371 7.1096 7.3595 7.4391 7.4548 7.4799 7.9101 7.9855 8.0181 8.0810 8.3824 8.4737 9.2373 9.2429 9.5550 9.5610 9.9796 10.0101 10.1438 10.1778 10.3698 10.4084 10.5244 10.5481 k = 0.3469 0.3469 0.3469 ( 7223 PWs) bands (ev): -1.0050 -1.0043 -0.5233 -0.5191 -0.0389 -0.0345 0.2756 0.2761 3.8203 3.8212 4.1035 4.1578 4.9881 5.0806 5.3870 5.4113 6.2947 6.3063 6.8534 7.0511 7.0801 7.1457 7.3721 7.4532 7.4576 7.4867 7.9064 7.9830 8.0143 8.0764 8.3554 8.4415 9.2900 9.2962 9.6238 9.6305 10.0233 10.0608 10.1163 10.1554 10.3823 10.4160 10.5408 10.5658 k = 0.3571 0.3571 0.3571 ( 7223 PWs) bands (ev): -0.9423 -0.9416 -0.5186 -0.5145 -0.0481 -0.0439 0.2362 0.2367 3.8181 3.8210 4.0726 4.1251 4.9268 5.0134 5.2821 5.3078 6.3912 6.4042 6.8878 7.0839 7.1219 7.1806 7.3850 7.4600 7.4681 7.4941 7.9007 7.9790 8.0088 8.0697 8.3257 8.4066 9.3451 9.3518 9.6955 9.7026 10.0514 10.0944 10.1038 10.1486 10.4010 10.4271 10.5592 10.5852 k = 0.3673 0.3673 0.3673 ( 7229 PWs) bands (ev): -0.8805 -0.8797 -0.5120 -0.5080 -0.0575 -0.0534 0.1967 0.1973 3.8196 3.8243 4.0453 4.0960 4.8651 4.9463 5.1780 5.2048 6.4873 6.5020 6.9226 7.1174 7.1620 7.2137 7.3981 7.4621 7.4837 7.5023 7.8928 7.9734 8.0015 8.0607 8.2936 8.3692 9.4027 9.4102 9.7701 9.7766 10.0594 10.0791 10.1397 10.1624 10.4249 10.4406 10.5794 10.6059 k = 0.3776 0.3776 0.3776 ( 7235 PWs) bands (ev): -0.8199 -0.8190 -0.5036 -0.4997 -0.0671 -0.0631 0.1571 0.1578 3.8246 3.8313 4.0220 4.0708 4.8033 4.8796 5.0754 5.1032 6.5824 6.5990 6.9578 7.1514 7.2002 7.2446 7.4114 7.4640 7.5002 7.5114 7.8825 7.9662 7.9922 8.0493 8.2593 8.3295 9.4630 9.4713 9.8472 9.8512 10.0572 10.0716 10.1699 10.1876 10.4520 10.4554 10.6012 10.6275 k = 0.3878 0.3878 0.3878 ( 7235 PWs) bands (ev): -0.7607 -0.7597 -0.4934 -0.4896 -0.0771 -0.0733 0.1178 0.1186 3.8333 3.8418 4.0029 4.0500 4.7417 4.8134 4.9750 5.0035 6.6757 6.6949 6.9932 7.1861 7.2360 7.2731 7.4247 7.4656 7.5176 7.5217 7.8697 7.9572 7.9807 8.0354 8.2230 8.2878 9.5261 9.5354 9.9222 9.9260 10.0544 10.0759 10.1962 10.2147 10.4698 10.4796 10.6240 10.6478 k = 0.3980 0.3980 0.3980 ( 7235 PWs) bands (ev): -0.7032 -0.7022 -0.4814 -0.4777 -0.0877 -0.0840 0.0788 0.0796 3.8454 3.8558 3.9883 4.0337 4.6806 4.7480 4.8773 4.9065 6.7664 6.7889 7.0286 7.2214 7.2694 7.2991 7.4380 7.4672 7.5334 7.5359 7.8545 7.9463 7.9666 8.0192 8.1849 8.2444 9.5920 9.6024 9.9787 10.0055 10.0547 10.1024 10.2209 10.2402 10.4817 10.5034 10.6473 10.6484 k = 0.4082 0.4082 0.4082 ( 7232 PWs) bands (ev): -0.6477 -0.6465 -0.4676 -0.4640 -0.0990 -0.0955 0.0402 0.0412 3.8609 3.8732 3.9786 4.0223 4.6201 4.6837 4.7828 4.8127 6.8539 6.8807 7.0639 7.2571 7.3001 7.3226 7.4509 7.4687 7.5464 7.5552 7.8371 7.9335 7.9496 8.0013 8.1453 8.1996 9.6606 9.6721 10.0108 10.0591 10.0826 10.1602 10.2473 10.2633 10.4885 10.5145 10.6290 10.6706 k = 0.4184 0.4184 0.4184 ( 7214 PWs) bands (ev): -0.5944 -0.5932 -0.4520 -0.4486 -0.1112 -0.1078 0.0022 0.0033 3.8799 3.8939 3.9739 4.0160 4.5607 4.6205 4.6920 4.7227 6.9371 6.9696 7.0988 7.2933 7.3280 7.3438 7.4633 7.4704 7.5611 7.5755 7.8178 7.9187 7.9296 7.9819 8.1044 8.1535 9.7313 9.7441 10.0297 10.0677 10.1506 10.2372 10.2819 10.2835 10.4874 10.5025 10.6289 10.6931 k = 0.4286 0.4286 0.4286 ( 7220 PWs) bands (ev): -0.5436 -0.5422 -0.4347 -0.4314 -0.1246 -0.1213 -0.0351 -0.0339 3.9021 3.9178 3.9746 4.0150 4.5024 4.5587 4.6054 4.6368 7.0149 7.0551 7.1330 7.3296 7.3529 7.3633 7.4723 7.4749 7.5773 7.5966 7.7976 7.9020 7.9067 7.9616 8.0623 8.1064 9.8036 9.8177 10.0461 10.0803 10.1990 10.3008 10.3214 10.3338 10.4743 10.4767 10.6446 10.7145 k = 0.4388 0.4388 0.4388 ( 7223 PWs) bands (ev): -0.4954 -0.4939 -0.4157 -0.4126 -0.1393 -0.1362 -0.0716 -0.0702 3.9275 3.9449 3.9810 4.0195 4.4454 4.4984 4.5236 4.5555 7.0858 7.1365 7.1659 7.3657 7.3751 7.3816 7.4745 7.4853 7.5951 7.6184 7.7772 7.8815 7.8834 7.9405 8.0193 8.0586 9.8763 9.8919 10.0637 10.0964 10.2274 10.3147 10.3938 10.4071 10.4493 10.4571 10.6649 10.7365 k = 0.4490 0.4490 0.4490 ( 7217 PWs) bands (ev): -0.4500 -0.4485 -0.3951 -0.3921 -0.1555 -0.1525 -0.1072 -0.1057 3.9561 3.9746 3.9934 4.0297 4.3900 4.4385 4.4480 4.4793 7.1481 7.1969 7.2131 7.3947 7.3997 7.4010 7.4770 7.4939 7.6147 7.6409 7.7584 7.8552 7.8633 7.9188 7.9754 8.0105 9.9480 9.9651 10.0835 10.1158 10.2441 10.3248 10.3890 10.4312 10.4905 10.4943 10.6850 10.7463 k = 0.4592 0.4592 0.4592 ( 7214 PWs) bands (ev): -0.4076 -0.4059 -0.3728 -0.3700 -0.1735 -0.1707 -0.1417 -0.1401 3.9877 4.0051 4.0138 4.0457 4.3364 4.3722 4.3862 4.4086 7.1995 7.2250 7.2840 7.4123 7.4181 7.4341 7.4795 7.4997 7.6362 7.6638 7.7431 7.8292 7.8419 7.8969 7.9308 7.9627 10.0168 10.0354 10.1057 10.1377 10.2536 10.3304 10.3545 10.4018 10.5670 10.5670 10.7044 10.7585 k = 0.4694 0.4694 0.4694 ( 7205 PWs) bands (ev): -0.3683 -0.3664 -0.3489 -0.3463 -0.1936 -0.1910 -0.1752 -0.1734 4.0222 4.0325 4.0460 4.0674 4.2846 4.3063 4.3319 4.3439 7.2385 7.2490 7.3478 7.4288 7.4367 7.4627 7.4816 7.5016 7.6602 7.6868 7.7341 7.8060 7.8198 7.8751 7.8859 7.9162 10.0803 10.1003 10.1303 10.1615 10.2567 10.3186 10.3306 10.3711 10.6290 10.6299 10.7267 10.7724 k = 0.4796 0.4796 0.4796 ( 7208 PWs) bands (ev): -0.3319 -0.3300 -0.3235 -0.3210 -0.2160 -0.2134 -0.2075 -0.2055 4.0595 4.0632 4.0830 4.0943 4.2349 4.2457 4.2813 4.2859 7.2646 7.2676 7.4029 7.4449 7.4538 7.4825 7.4827 7.4983 7.6877 7.7099 7.7336 7.7881 7.7975 7.8412 7.8546 7.8737 10.1362 10.1564 10.1571 10.1859 10.2526 10.2833 10.3248 10.3416 10.6676 10.6685 10.7591 10.7867 k = 0.4898 0.4898 0.4898 ( 7208 PWs) bands (ev): -0.2986 -0.2966 -0.2966 -0.2943 -0.2408 -0.2385 -0.2384 -0.2364 4.0996 4.0997 4.1199 4.1241 4.1874 4.1910 4.2365 4.2373 7.2791 7.2795 7.4468 7.4610 7.4675 7.4811 7.4886 7.4896 7.7198 7.7334 7.7418 7.7745 7.7760 7.7977 7.8375 7.8412 10.1821 10.1860 10.1985 10.2075 10.2399 10.2492 10.3142 10.3172 10.6838 10.6840 10.7941 10.8009 k = 0.5000 0.5000 0.5000 ( 7208 PWs) bands (ev): -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2639 -0.2639 4.1423 4.1423 4.1423 4.1423 4.1423 4.1423 4.2123 4.2123 7.2837 7.2837 7.4765 7.4765 7.4765 7.4765 7.4765 7.4765 7.7568 7.7568 7.7568 7.7568 7.7568 7.7568 7.8295 7.8295 10.2167 10.2167 10.2167 10.2167 10.2167 10.2167 10.3070 10.3070 10.6878 10.6878 10.8146 10.8146 k = 0.5000 0.5000 0.5000 ( 7208 PWs) bands (ev): -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2639 -0.2639 4.1423 4.1423 4.1423 4.1423 4.1423 4.1423 4.2123 4.2123 7.2837 7.2837 7.4765 7.4765 7.4765 7.4765 7.4765 7.4765 7.7568 7.7568 7.7568 7.7568 7.7568 7.7568 7.8295 7.8295 10.2167 10.2167 10.2167 10.2167 10.2167 10.2167 10.3070 10.3070 10.6878 10.6878 10.8146 10.8146 k = 0.4875 0.5000 0.4875 ( 7208 PWs) bands (ev): -0.2976 -0.2976 -0.2955 -0.2955 -0.2396 -0.2396 -0.2374 -0.2374 4.0996 4.0996 4.1220 4.1220 4.1892 4.1892 4.2369 4.2369 7.2793 7.2793 7.4523 7.4523 7.4753 7.4753 7.4897 7.4897 7.7246 7.7246 7.7554 7.7554 7.7916 7.7916 7.8394 7.8394 10.1841 10.1841 10.2026 10.2026 10.2450 10.2450 10.3157 10.3157 10.6840 10.6840 10.7971 10.7972 k = 0.4750 0.5000 0.4750 ( 7208 PWs) bands (ev): -0.3278 -0.3278 -0.3255 -0.3255 -0.2117 -0.2117 -0.2094 -0.2094 4.0614 4.0614 4.0886 4.0886 4.2404 4.2404 4.2836 4.2836 7.2662 7.2662 7.4185 7.4185 7.4717 7.4717 7.4916 7.4916 7.6981 7.6981 7.7534 7.7534 7.8267 7.8267 7.8655 7.8655 10.1466 10.1466 10.1694 10.1694 10.2695 10.2695 10.3329 10.3329 10.6705 10.6705 10.7664 10.7665 k = 0.4625 0.5000 0.4625 ( 7204 PWs) bands (ev): -0.3589 -0.3589 -0.3564 -0.3564 -0.1844 -0.1844 -0.1819 -0.1819 4.0277 4.0277 4.0564 4.0564 4.2957 4.2957 4.3377 4.3377 7.2442 7.2442 7.3768 7.3768 7.4650 7.4650 7.4843 7.4843 7.6789 7.6789 7.7531 7.7531 7.8619 7.8619 7.9013 7.9013 10.1044 10.1044 10.1268 10.1268 10.2910 10.2910 10.3503 10.3503 10.6440 10.6440 10.7228 10.7228 k = 0.4500 0.5000 0.4500 ( 7216 PWs) bands (ev): -0.3908 -0.3908 -0.3882 -0.3882 -0.1576 -0.1576 -0.1548 -0.1548 3.9985 3.9985 4.0279 4.0279 4.3548 4.3548 4.3968 4.3968 7.2132 7.2132 7.3286 7.3286 7.4536 7.4536 7.4722 7.4722 7.6667 7.6667 7.7548 7.7548 7.8980 7.8980 7.9412 7.9412 10.0578 10.0578 10.0786 10.0786 10.3099 10.3099 10.3653 10.3653 10.6057 10.6057 10.6703 10.6703 k = 0.4375 0.5000 0.4375 ( 7228 PWs) bands (ev): -0.4236 -0.4236 -0.4209 -0.4209 -0.1311 -0.1311 -0.1280 -0.1280 3.9739 3.9739 4.0037 4.0037 4.4176 4.4176 4.4600 4.4600 7.1734 7.1734 7.2749 7.2749 7.4367 7.4367 7.4600 7.4600 7.6599 7.6599 7.7580 7.7580 7.9351 7.9351 7.9825 7.9825 10.0076 10.0076 10.0269 10.0269 10.3263 10.3263 10.3770 10.3770 10.5612 10.5612 10.6136 10.6136 k = 0.4250 0.5000 0.4250 ( 7224 PWs) bands (ev): -0.4572 -0.4572 -0.4544 -0.4544 -0.1050 -0.1050 -0.1015 -0.1015 3.9538 3.9538 3.9839 3.9839 4.4838 4.4838 4.5269 4.5269 7.1257 7.1257 7.2163 7.2163 7.4168 7.4168 7.4481 7.4481 7.6566 7.6566 7.7621 7.7621 7.9723 7.9723 8.0236 8.0236 9.9549 9.9549 9.9732 9.9732 10.3383 10.3383 10.3842 10.3842 10.5154 10.5154 10.5590 10.5590 k = 0.4125 0.5000 0.4125 ( 7224 PWs) bands (ev): -0.4917 -0.4917 -0.4888 -0.4888 -0.0790 -0.0790 -0.0751 -0.0751 3.9382 3.9382 3.9687 3.9687 4.5532 4.5532 4.5972 4.5972 7.0710 7.0710 7.1535 7.1535 7.3964 7.3964 7.4358 7.4358 7.6555 7.6555 7.7668 7.7668 8.0091 8.0091 8.0637 8.0637 9.9007 9.9007 9.9186 9.9186 10.3390 10.3390 10.3875 10.3875 10.4688 10.4688 10.5181 10.5181 k = 0.4000 0.5000 0.4000 ( 7222 PWs) bands (ev): -0.5270 -0.5270 -0.5240 -0.5240 -0.0531 -0.0531 -0.0487 -0.0487 3.9270 3.9270 3.9580 3.9580 4.6255 4.6255 4.6705 4.6705 7.0104 7.0104 7.0867 7.0867 7.3764 7.3764 7.4230 7.4230 7.6557 7.6557 7.7716 7.7716 8.0447 8.0447 8.1023 8.1023 9.8460 9.8460 9.8640 9.8640 10.3193 10.3193 10.3850 10.3850 10.4263 10.4263 10.5007 10.5007 k = 0.3875 0.5000 0.3875 ( 7206 PWs) bands (ev): -0.5630 -0.5630 -0.5599 -0.5599 -0.0272 -0.0272 -0.0224 -0.0224 3.9203 3.9203 3.9518 3.9518 4.7003 4.7003 4.7466 4.7466 6.9449 6.9449 7.0165 7.0165 7.3572 7.3572 7.4096 7.4096 7.6565 7.6565 7.7763 7.7763 8.0786 8.0786 8.1387 8.1387 9.7918 9.7918 9.8101 9.8101 10.2843 10.2843 10.3479 10.3479 10.4214 10.4214 10.4995 10.4995 k = 0.3750 0.5000 0.3750 ( 7210 PWs) bands (ev): -0.5996 -0.5996 -0.5964 -0.5964 -0.0012 -0.0012 0.0041 0.0041 3.9178 3.9178 3.9501 3.9501 4.7774 4.7774 4.8250 4.8250 6.8753 6.8753 6.9432 6.9432 7.3387 7.3387 7.3959 7.3959 7.6577 7.6577 7.7809 7.7809 8.1102 8.1102 8.1727 8.1727 9.7386 9.7386 9.7571 9.7571 10.2439 10.2439 10.2978 10.2978 10.4332 10.4332 10.5057 10.5057 k = 0.3625 0.5000 0.3625 ( 7202 PWs) bands (ev): -0.6367 -0.6367 -0.6334 -0.6334 0.0250 0.0250 0.0308 0.0308 3.9194 3.9194 3.9527 3.9527 4.8564 4.8564 4.9055 4.9055 6.8023 6.8023 6.8672 6.8672 7.3209 7.3209 7.3821 7.3821 7.6590 7.6590 7.7853 7.7853 8.1393 8.1393 8.2039 8.2039 9.6868 9.6868 9.7052 9.7052 10.2036 10.2036 10.2498 10.2498 10.4470 10.4470 10.5146 10.5146 k = 0.3500 0.5000 0.3500 ( 7194 PWs) bands (ev): -0.6742 -0.6742 -0.6709 -0.6709 0.0513 0.0513 0.0576 0.0576 3.9251 3.9251 3.9595 3.9595 4.9369 4.9369 4.9876 4.9876 6.7265 6.7265 6.7890 6.7890 7.3036 7.3036 7.3683 7.3683 7.6602 7.6602 7.7893 7.7893 8.1654 8.1654 8.2319 8.2319 9.6364 9.6364 9.6543 9.6543 10.1660 10.1660 10.2062 10.2062 10.4608 10.4608 10.5243 10.5243 k = 0.3375 0.5000 0.3375 ( 7206 PWs) bands (ev): -0.7119 -0.7119 -0.7086 -0.7086 0.0779 0.0779 0.0847 0.0847 3.9346 3.9346 3.9703 3.9703 5.0185 5.0185 5.0710 5.0710 6.6483 6.6483 6.7089 6.7089 7.2869 7.2869 7.3544 7.3544 7.6614 7.6614 7.7932 7.7932 8.1884 8.1884 8.2564 8.2564 9.5872 9.5872 9.6042 9.6042 10.1327 10.1327 10.1682 10.1682 10.4740 10.4740 10.5335 10.5335 k = 0.3250 0.5000 0.3250 ( 7202 PWs) bands (ev): -0.7498 -0.7498 -0.7464 -0.7464 0.1048 0.1048 0.1120 0.1120 3.9479 3.9479 3.9851 3.9851 5.1007 5.1007 5.1552 5.1552 6.5684 6.5684 6.6275 6.6275 7.2705 7.2705 7.3407 7.3407 7.6626 7.6626 7.7968 7.7968 8.2081 8.2081 8.2775 8.2775 9.5387 9.5387 9.5546 9.5546 10.1045 10.1045 10.1364 10.1364 10.4861 10.4861 10.5419 10.5419 k = 0.3125 0.5000 0.3125 ( 7206 PWs) bands (ev): -0.7876 -0.7876 -0.7843 -0.7843 0.1320 0.1320 0.1396 0.1396 3.9646 3.9646 4.0036 4.0036 5.1831 5.1831 5.2399 5.2399 6.4872 6.4872 6.5451 6.5451 7.2545 7.2545 7.3270 7.3270 7.6637 7.6637 7.8003 7.8003 8.2244 8.2244 8.2951 8.2951 9.4907 9.4907 9.5053 9.5053 10.0816 10.0816 10.1108 10.1108 10.4973 10.4973 10.5492 10.5492 k = 0.3000 0.5000 0.3000 ( 7242 PWs) bands (ev): -0.8253 -0.8253 -0.8220 -0.8220 0.1594 0.1594 0.1675 0.1675 3.9848 3.9848 4.0257 4.0257 5.2651 5.2651 5.3246 5.3246 6.4054 6.4054 6.4623 6.4623 7.2388 7.2388 7.3132 7.3132 7.6649 7.6649 7.8036 7.8036 8.2376 8.2376 8.3091 8.3091 9.4425 9.4425 9.4562 9.4562 10.0639 10.0639 10.0911 10.0911 10.5076 10.5076 10.5558 10.5558 k = 0.2875 0.5000 0.2875 ( 7232 PWs) bands (ev): -0.8626 -0.8626 -0.8594 -0.8594 0.1870 0.1870 0.1956 0.1956 4.0080 4.0080 4.0510 4.0510 5.3460 5.3460 5.4087 5.4087 6.3236 6.3236 6.3796 6.3796 7.2233 7.2233 7.2995 7.2995 7.6663 7.6663 7.8069 7.8069 8.2477 8.2477 8.3199 8.3199 9.3939 9.3939 9.4073 9.4073 10.0507 10.0507 10.0768 10.0768 10.5178 10.5178 10.5622 10.5622 k = 0.2750 0.5000 0.2750 ( 7232 PWs) bands (ev): -0.8995 -0.8995 -0.8963 -0.8963 0.2149 0.2149 0.2239 0.2239 4.0341 4.0341 4.0795 4.0795 5.4250 5.4250 5.4917 5.4917 6.2425 6.2425 6.2978 6.2978 7.2080 7.2080 7.2856 7.2856 7.6679 7.6679 7.8102 7.8102 8.2549 8.2549 8.3277 8.3277 9.3448 9.3448 9.3586 9.3586 10.0409 10.0409 10.0668 10.0668 10.5283 10.5283 10.5692 10.5692 k = 0.2625 0.5000 0.2625 ( 7236 PWs) bands (ev): -0.9358 -0.9358 -0.9327 -0.9327 0.2430 0.2430 0.2523 0.2523 4.0629 4.0629 4.1107 4.1107 5.5008 5.5008 5.5729 5.5729 6.1632 6.1632 6.2179 6.2179 7.1927 7.1927 7.2714 7.2714 7.6699 7.6699 7.8137 7.8137 8.2596 8.2596 8.3327 8.3327 9.2954 9.2954 9.3102 9.3102 10.0333 10.0333 10.0597 10.0597 10.5401 10.5401 10.5778 10.5778 k = 0.2500 0.5000 0.2500 ( 7248 PWs) bands (ev): -0.9713 -0.9713 -0.9683 -0.9683 0.2711 0.2711 0.2808 0.2808 4.0940 4.0940 4.1445 4.1445 5.5715 5.5715 5.6512 5.6512 6.0872 6.0872 6.1415 6.1415 7.1775 7.1775 7.2570 7.2570 7.6723 7.6723 7.8173 7.8173 8.2619 8.2619 8.3354 8.3354 9.2459 9.2459 9.2622 9.2622 10.0267 10.0267 10.0540 10.0540 10.5539 10.5539 10.5891 10.5891 k = 0.2375 0.5000 0.2375 ( 7244 PWs) bands (ev): -1.0060 -1.0060 -1.0030 -1.0030 0.2993 0.2993 0.3092 0.3092 4.1271 4.1271 4.1805 4.1805 5.6331 5.6331 5.7246 5.7246 6.0174 6.0174 6.0721 6.0721 7.1622 7.1622 7.2422 7.2422 7.6753 7.6753 7.8211 7.8211 8.2621 8.2621 8.3358 8.3358 9.1967 9.1967 9.2148 9.2148 10.0200 10.0200 10.0485 10.0485 10.5704 10.5704 10.6040 10.6040 k = 0.2250 0.5000 0.2250 ( 7236 PWs) bands (ev): -1.0396 -1.0396 -1.0368 -1.0368 0.3274 0.3274 0.3376 0.3376 4.1618 4.1618 4.2184 4.2184 5.6770 5.6770 5.7863 5.7863 5.9604 5.9604 6.0181 6.0181 7.1466 7.1466 7.2269 7.2269 7.6788 7.6788 7.8252 7.8252 8.2604 8.2604 8.3344 8.3344 9.1484 9.1484 9.1683 9.1683 10.0124 10.0124 10.0420 10.0420 10.5898 10.5898 10.6228 10.6228 k = 0.2125 0.5000 0.2125 ( 7220 PWs) bands (ev): -1.0721 -1.0721 -1.0694 -1.0694 0.3553 0.3553 0.3658 0.3658 4.1979 4.1979 4.2578 4.2578 5.6894 5.6894 5.8092 5.8092 5.9410 5.9410 5.9963 5.9963 7.1308 7.1308 7.2110 7.2110 7.6829 7.6829 7.8296 7.8296 8.2570 8.2570 8.3312 8.3312 9.1013 9.1013 9.1228 9.1228 10.0034 10.0034 10.0338 10.0338 10.6125 10.6125 10.6459 10.6459 k = 0.2000 0.5000 0.2000 ( 7232 PWs) bands (ev): -1.1034 -1.1034 -1.1008 -1.1008 0.3830 0.3830 0.3936 0.3936 4.2347 4.2347 4.2981 4.2981 5.6652 5.6652 5.7731 5.7731 5.9756 5.9756 6.0156 6.0156 7.1146 7.1146 7.1947 7.1947 7.6876 7.6876 7.8344 7.8344 8.2518 8.2518 8.3266 8.3266 9.0558 9.0558 9.0786 9.0786 9.9930 9.9930 10.0238 10.0238 10.6381 10.6381 10.6729 10.6729 k = 0.1875 0.5000 0.1875 ( 7228 PWs) bands (ev): -1.1333 -1.1333 -1.1308 -1.1308 0.4102 0.4102 0.4210 0.4210 4.2719 4.2719 4.3390 4.3390 5.6191 5.6191 5.7165 5.7165 6.0264 6.0264 6.0613 6.0613 7.0978 7.0978 7.1777 7.1777 7.6928 7.6928 7.8396 7.8396 8.2451 8.2451 8.3205 8.3205 9.0122 9.0122 9.0361 9.0361 9.9812 9.9812 10.0120 10.0120 10.6663 10.6663 10.7032 10.7032 k = 0.1750 0.5000 0.1750 ( 7228 PWs) bands (ev): -1.1617 -1.1617 -1.1594 -1.1594 0.4368 0.4368 0.4478 0.4478 4.3088 4.3088 4.3798 4.3798 5.5651 5.5651 5.6574 5.6574 6.0796 6.0796 6.1156 6.1156 7.0803 7.0803 7.1601 7.1601 7.6985 7.6985 7.8453 7.8453 8.2369 8.2369 8.3131 8.3131 8.9709 8.9709 8.9956 8.9956 9.9685 9.9685 9.9989 9.9989 10.6967 10.6967 10.7362 10.7362 k = 0.1625 0.5000 0.1625 ( 7230 PWs) bands (ev): -1.1886 -1.1886 -1.1864 -1.1864 0.4627 0.4627 0.4738 0.4738 4.3450 4.3450 4.4198 4.4198 5.5104 5.5104 5.6004 5.6004 6.1325 6.1325 6.1704 6.1704 7.0619 7.0619 7.1419 7.1419 7.7046 7.7046 7.8514 7.8514 8.2274 8.2274 8.3045 8.3045 8.9322 8.9322 8.9572 8.9572 9.9553 9.9553 9.9849 9.9849 10.7287 10.7287 10.7713 10.7713 k = 0.1500 0.5000 0.1500 ( 7226 PWs) bands (ev): -1.2138 -1.2138 -1.2117 -1.2117 0.4878 0.4878 0.4988 0.4988 4.3797 4.3797 4.4584 4.4584 5.4582 5.4582 5.5473 5.5473 6.1837 6.1837 6.2228 6.2228 7.0424 7.0424 7.1232 7.1232 7.7110 7.7110 7.8580 7.8580 8.2168 8.2168 8.2947 8.2947 8.8963 8.8963 8.9212 8.9212 9.9419 9.9419 9.9707 9.9707 10.7619 10.7619 10.8077 10.8077 k = 0.1375 0.5000 0.1375 ( 7216 PWs) bands (ev): -1.2372 -1.2372 -1.2354 -1.2354 0.5117 0.5117 0.5228 0.5228 4.4123 4.4123 4.4946 4.4946 5.4104 5.4104 5.4992 5.4992 6.2322 6.2322 6.2719 6.2719 7.0219 7.0219 7.1038 7.1038 7.7177 7.7177 7.8650 7.8650 8.2055 8.2055 8.2839 8.2839 8.8632 8.8632 8.8877 8.8877 9.9287 9.9287 9.9565 9.9565 10.7960 10.7960 10.8451 10.8451 k = 0.1250 0.5000 0.1250 ( 7216 PWs) bands (ev): -1.2589 -1.2589 -1.2572 -1.2572 0.5344 0.5344 0.5455 0.5455 4.4422 4.4422 4.5277 4.5277 5.3684 5.3684 5.4567 5.4567 6.2775 6.2775 6.3170 6.3170 7.0002 7.0002 7.0839 7.0839 7.7245 7.7245 7.8724 7.8724 8.1939 8.1939 8.2723 8.2723 8.8330 8.8330 8.8569 8.8569 9.9162 9.9162 9.9429 9.9429 10.8308 10.8308 10.8831 10.8831 k = 0.1125 0.5000 0.1125 ( 7214 PWs) bands (ev): -1.2787 -1.2787 -1.2771 -1.2771 0.5557 0.5557 0.5667 0.5667 4.4687 4.4687 4.5567 4.5567 5.3330 5.3330 5.4203 5.4203 6.3194 6.3194 6.3583 6.3583 6.9776 6.9776 7.0634 7.0634 7.7312 7.7312 7.8800 7.8800 8.1824 8.1824 8.2601 8.2601 8.8057 8.8057 8.8289 8.8289 9.9045 9.9045 9.9301 9.9301 10.8660 10.8660 10.9215 10.9215 k = 0.1000 0.5000 0.1000 ( 7204 PWs) bands (ev): -1.2966 -1.2966 -1.2952 -1.2952 0.5753 0.5753 0.5863 0.5863 4.4915 4.4915 4.5810 4.5810 5.3049 5.3049 5.3902 5.3902 6.3577 6.3577 6.3957 6.3957 6.9540 6.9540 7.0426 7.0426 7.7379 7.7379 7.8876 7.8876 8.1717 8.1717 8.2475 8.2475 8.7813 8.7813 8.8035 8.8035 9.8939 9.8939 9.9183 9.9183 10.9017 10.9017 10.9601 10.9601 k = 0.0875 0.5000 0.0875 ( 7200 PWs) bands (ev): -1.3125 -1.3125 -1.3112 -1.3112 0.5932 0.5932 0.6041 0.6041 4.5103 4.5103 4.6003 4.6003 5.2841 5.2841 5.3663 5.3663 6.3924 6.3924 6.4293 6.4293 6.9301 6.9301 7.0216 7.0216 7.7444 7.7444 7.8950 7.8950 8.1624 8.1624 8.2348 8.2348 8.7596 8.7596 8.7810 8.7810 9.8844 9.8844 9.9077 9.9077 10.9378 10.9378 10.9987 10.9987 k = 0.0750 0.5000 0.0750 ( 7202 PWs) bands (ev): -1.3263 -1.3263 -1.3252 -1.3252 0.6091 0.6091 0.6199 0.6199 4.5252 4.5252 4.6143 4.6143 5.2704 5.2704 5.3480 5.3480 6.4235 6.4235 6.4593 6.4593 6.9061 6.9061 7.0008 7.0008 7.7505 7.7505 7.9018 7.9018 8.1548 8.1548 8.2223 8.2223 8.7407 8.7407 8.7613 8.7613 9.8761 9.8761 9.8984 9.8984 10.9740 10.9740 11.0372 11.0372 k = 0.0625 0.5000 0.0625 ( 7206 PWs) bands (ev): -1.3381 -1.3381 -1.3372 -1.3372 0.6228 0.6228 0.6335 0.6335 4.5363 4.5363 4.6238 4.6238 5.2628 5.2628 5.3348 5.3348 6.4509 6.4509 6.4857 6.4857 6.8829 6.8829 6.9807 6.9807 7.7561 7.7561 7.9077 7.9077 8.1496 8.1496 8.2102 8.2102 8.7244 8.7244 8.7444 8.7444 9.8690 9.8690 9.8904 9.8904 11.0103 11.0103 11.0752 11.0752 k = 0.0500 0.5000 0.0500 ( 7194 PWs) bands (ev): -1.3477 -1.3477 -1.3470 -1.3470 0.6343 0.6343 0.6449 0.6449 4.5443 4.5443 4.6294 4.6294 5.2599 5.2599 5.3256 5.3256 6.4744 6.4744 6.5084 6.5084 6.8613 6.8613 6.9621 6.9621 7.7610 7.7610 7.9126 7.9126 8.1468 8.1468 8.1986 8.1986 8.7109 8.7109 8.7305 8.7305 9.8632 9.8632 9.8838 9.8838 11.0461 11.0461 11.1123 11.1123 k = 0.0375 0.5000 0.0375 ( 7210 PWs) bands (ev): -1.3552 -1.3552 -1.3547 -1.3547 0.6433 0.6433 0.6539 0.6539 4.5496 4.5496 4.6322 4.6322 5.2601 5.2601 5.3195 5.3195 6.4937 6.4937 6.5270 6.5270 6.8423 6.8423 6.9460 6.9460 7.7651 7.7651 7.9163 7.9163 8.1465 8.1465 8.1879 8.1879 8.7002 8.7002 8.7195 8.7195 9.8587 9.8587 9.8787 9.8787 11.0812 11.0812 11.1473 11.1473 k = 0.0250 0.5000 0.0250 ( 7210 PWs) bands (ev): -1.3606 -1.3606 -1.3602 -1.3602 0.6499 0.6499 0.6604 0.6604 4.5528 4.5528 4.6334 4.6334 5.2618 5.2618 5.3157 5.3157 6.5084 6.5084 6.5411 6.5411 6.8272 6.8272 6.9334 6.9334 7.7682 7.7682 7.9189 7.9189 8.1486 8.1486 8.1781 8.1781 8.6924 8.6924 8.7117 8.7117 9.8555 9.8555 9.8749 9.8749 11.1146 11.1146 11.1776 11.1776 k = 0.0125 0.5000 0.0125 ( 7224 PWs) bands (ev): -1.3638 -1.3638 -1.3636 -1.3636 0.6538 0.6538 0.6643 0.6643 4.5546 4.5546 4.6337 4.6337 5.2635 5.2635 5.3136 5.3136 6.5176 6.5176 6.5499 6.5499 6.8174 6.8174 6.9252 6.9252 7.7701 7.7701 7.9204 7.9204 8.1524 8.1524 8.1697 8.1697 8.6876 8.6876 8.7069 8.7069 9.8535 9.8535 9.8727 9.8727 11.1451 11.1451 11.1921 11.1921 k = 0.0000 0.5000-0.0000 ( 7224 PWs) bands (ev): -1.3649 -1.3649 -1.3647 -1.3647 0.6552 0.6552 0.6656 0.6656 4.5551 4.5551 4.6337 4.6337 5.2642 5.2642 5.3129 5.3129 6.5207 6.5207 6.5530 6.5530 6.8140 6.8140 6.9224 6.9224 7.7707 7.7707 7.9208 7.9208 8.1554 8.1554 8.1653 8.1653 8.6861 8.6861 8.7053 8.7053 9.8529 9.8529 9.8719 9.8719 11.1639 11.1639 11.1854 11.1854 k = 0.5000 0.5000-0.0000 ( 7248 PWs) bands (ev): -0.8469 -0.8469 -0.8469 -0.8469 0.0408 0.0408 0.0408 0.0408 4.8493 4.8493 4.8493 4.8493 5.4136 5.4136 5.4136 5.4136 5.6734 5.6734 5.6734 5.6734 6.6443 6.6443 6.6443 6.6443 8.0977 8.0977 8.0977 8.0977 8.7553 8.7553 8.7553 8.7553 9.3790 9.3790 9.3790 9.3790 10.0002 10.0002 10.0002 10.0002 10.0697 10.0697 10.0697 10.0697 k = 0.5000 0.5000 0.0179 ( 7224 PWs) bands (ev): -0.8460 -0.8460 -0.8459 -0.8459 0.0407 0.0407 0.0408 0.0408 4.8287 4.8287 4.8389 4.8389 5.4270 5.4270 5.4278 5.4278 5.6723 5.6723 5.6757 5.6757 6.6406 6.6406 6.6522 6.6522 8.0941 8.0941 8.0980 8.0980 8.7527 8.7527 8.7527 8.7527 9.3796 9.3796 9.3811 9.3811 10.0014 10.0014 10.0015 10.0015 10.0695 10.0695 10.0727 10.0727 k = 0.5000 0.5000 0.0357 ( 7220 PWs) bands (ev): -0.8432 -0.8432 -0.8430 -0.8430 0.0406 0.0406 0.0408 0.0408 4.7833 4.7833 4.8010 4.8010 5.4586 5.4586 5.4640 5.4640 5.6728 5.6728 5.6845 5.6845 6.6411 6.6411 6.6640 6.6640 8.0873 8.0873 8.0949 8.0949 8.7449 8.7449 8.7449 8.7449 9.3828 9.3828 9.3857 9.3857 10.0051 10.0051 10.0053 10.0053 10.0719 10.0719 10.0782 10.0782 k = 0.5000 0.5000 0.0536 ( 7228 PWs) bands (ev): -0.8386 -0.8386 -0.8383 -0.8383 0.0405 0.0405 0.0408 0.0408 4.7224 4.7224 4.7449 4.7449 5.4854 5.4854 5.5074 5.5074 5.6829 5.6829 5.7108 5.7108 6.6459 6.6459 6.6793 6.6793 8.0772 8.0772 8.0886 8.0886 8.7320 8.7320 8.7321 8.7321 9.3887 9.3887 9.3930 9.3930 10.0111 10.0111 10.0115 10.0115 10.0770 10.0770 10.0862 10.0862 k = 0.5000 0.5000 0.0714 ( 7212 PWs) bands (ev): -0.8322 -0.8322 -0.8317 -0.8317 0.0402 0.0402 0.0406 0.0406 4.6538 4.6538 4.6791 4.6791 5.4920 5.4920 5.5319 5.5319 5.7194 5.7194 5.7640 5.7640 6.6550 6.6550 6.6980 6.6980 8.0641 8.0641 8.0791 8.0791 8.7144 8.7144 8.7147 8.7147 9.3974 9.3974 9.4029 9.4029 10.0193 10.0193 10.0201 10.0201 10.0847 10.0847 10.0962 10.0962 k = 0.5000 0.5000 0.0893 ( 7208 PWs) bands (ev): -0.8238 -0.8238 -0.8232 -0.8232 0.0398 0.0398 0.0403 0.0403 4.5821 4.5821 4.6090 4.6090 5.4783 5.4783 5.5273 5.5273 5.7873 5.7873 5.8397 5.8397 6.6682 6.6682 6.7197 6.7197 8.0483 8.0483 8.0668 8.0668 8.6925 8.6925 8.6929 8.6929 9.4090 9.4090 9.4156 9.4156 10.0296 10.0296 10.0308 10.0308 10.0947 10.0947 10.1082 10.1082 k = 0.5000 0.5000 0.1071 ( 7208 PWs) bands (ev): -0.8137 -0.8137 -0.8130 -0.8130 0.0391 0.0391 0.0397 0.0397 4.5100 4.5100 4.5379 4.5379 5.4508 5.4508 5.5037 5.5037 5.8734 5.8734 5.9287 5.9287 6.6852 6.6852 6.7442 6.7442 8.0302 8.0302 8.0519 8.0519 8.6665 8.6665 8.6672 8.6672 9.4236 9.4236 9.4311 9.4311 10.0417 10.0417 10.0436 10.0436 10.1070 10.1070 10.1218 10.1218 k = 0.5000 0.5000 0.1250 ( 7212 PWs) bands (ev): -0.8018 -0.8018 -0.8010 -0.8010 0.0380 0.0380 0.0387 0.0387 4.4395 4.4395 4.4680 4.4680 5.4142 5.4142 5.4691 5.4691 5.9679 5.9679 6.0249 6.0249 6.7058 6.7058 6.7711 6.7711 8.0099 8.0099 8.0347 8.0347 8.6371 8.6371 8.6380 8.6380 9.4413 9.4413 9.4495 9.4495 10.0554 10.0554 10.0580 10.0580 10.1212 10.1212 10.1369 10.1369 k = 0.5000 0.5000 0.1429 ( 7220 PWs) bands (ev): -0.7882 -0.7882 -0.7872 -0.7872 0.0364 0.0364 0.0372 0.0372 4.3716 4.3716 4.4004 4.4004 5.3708 5.3708 5.4268 5.4268 6.0665 6.0665 6.1250 6.1250 6.7299 6.7299 6.8004 6.8004 7.9880 7.9880 8.0157 8.0157 8.6047 8.6047 8.6058 8.6058 9.4621 9.4621 9.4708 9.4708 10.0702 10.0702 10.0739 10.0739 10.1375 10.1375 10.1532 10.1532 k = 0.5000 0.5000 0.1607 ( 7200 PWs) bands (ev): -0.7728 -0.7728 -0.7718 -0.7718 0.0342 0.0342 0.0351 0.0351 4.3072 4.3072 4.3361 4.3361 5.3220 5.3220 5.3785 5.3785 6.1668 6.1668 6.2270 6.2270 6.7572 6.7572 6.8318 6.8318 7.9648 7.9648 7.9953 7.9953 8.5696 8.5696 8.5710 8.5710 9.4860 9.4860 9.4949 9.4949 10.0857 10.0857 10.0906 10.0906 10.1558 10.1558 10.1709 10.1709 k = 0.5000 0.5000 0.1786 ( 7208 PWs) bands (ev): -0.7558 -0.7558 -0.7547 -0.7547 0.0312 0.0312 0.0322 0.0322 4.2469 4.2469 4.2759 4.2759 5.2687 5.2687 5.3253 5.3253 6.2671 6.2671 6.3292 6.3292 6.7874 6.7874 6.8653 6.8653 7.9408 7.9408 7.9738 7.9738 8.5323 8.5323 8.5340 8.5340 9.5128 9.5128 9.5217 9.5217 10.1015 10.1015 10.1077 10.1077 10.1766 10.1766 10.1904 10.1904 k = 0.5000 0.5000 0.1964 ( 7200 PWs) bands (ev): -0.7372 -0.7372 -0.7360 -0.7360 0.0272 0.0272 0.0283 0.0283 4.1912 4.1912 4.2203 4.2203 5.2117 5.2117 5.2679 5.2679 6.3663 6.3663 6.4307 6.4307 6.8206 6.8206 6.9008 6.9008 7.9163 7.9163 7.9517 7.9517 8.4931 8.4931 8.4951 8.4951 9.5425 9.5425 9.5511 9.5511 10.1169 10.1169 10.1246 10.1246 10.2001 10.2001 10.2121 10.2121 k = 0.5000 0.5000 0.2143 ( 7196 PWs) bands (ev): -0.7171 -0.7171 -0.7157 -0.7157 0.0222 0.0222 0.0234 0.0234 4.1406 4.1406 4.1697 4.1697 5.1514 5.1514 5.2069 5.2069 6.4633 6.4633 6.5303 6.5303 6.8566 6.8566 6.9384 6.9384 7.8917 7.8917 7.9294 7.9294 8.4524 8.4524 8.4547 8.4547 9.5748 9.5748 9.5829 9.5829 10.1317 10.1317 10.1407 10.1407 10.2266 10.2266 10.2364 10.2364 k = 0.5000 0.5000 0.2321 ( 7196 PWs) bands (ev): -0.6955 -0.6955 -0.6940 -0.6940 0.0160 0.0160 0.0172 0.0172 4.0954 4.0954 4.1245 4.1245 5.0885 5.0885 5.1430 5.1430 6.5570 6.5570 6.6271 6.6271 6.8955 6.8955 6.9779 6.9779 7.8674 7.8674 7.9073 7.9073 8.4106 8.4106 8.4130 8.4130 9.6096 9.6096 9.6169 9.6169 10.1459 10.1459 10.1560 10.1560 10.2561 10.2561 10.2636 10.2636 k = 0.5000 0.5000 0.2500 ( 7220 PWs) bands (ev): -0.6725 -0.6725 -0.6710 -0.6710 0.0084 0.0084 0.0097 0.0097 4.0559 4.0559 4.0849 4.0849 5.0234 5.0234 5.0767 5.0767 6.6464 6.6464 6.7202 6.7202 6.9373 6.9373 7.0196 7.0196 7.8437 7.8437 7.8856 7.8856 8.3677 8.3677 8.3703 8.3703 9.6467 9.6467 9.6529 9.6529 10.1598 10.1598 10.1708 10.1708 10.2886 10.2886 10.2938 10.2938 k = 0.5000 0.5000 0.2679 ( 7220 PWs) bands (ev): -0.6482 -0.6482 -0.6466 -0.6466 -0.0007 -0.0007 0.0007 0.0007 4.0223 4.0223 4.0513 4.0513 4.9565 4.9565 5.0086 5.0086 6.7304 6.7304 6.8086 6.8086 6.9821 6.9821 7.0634 7.0634 7.8207 7.8207 7.8648 7.8648 8.3240 8.3240 8.3268 8.3268 9.6858 9.6858 9.6907 9.6907 10.1738 10.1738 10.1857 10.1857 10.3239 10.3239 10.3266 10.3266 k = 0.5000 0.5000 0.2857 ( 7220 PWs) bands (ev): -0.6227 -0.6227 -0.6210 -0.6210 -0.0114 -0.0114 -0.0099 -0.0099 3.9947 3.9947 4.0238 4.0238 4.8884 4.8884 4.9391 4.9391 6.8081 6.8081 6.8914 6.8914 7.0299 7.0299 7.1094 7.1094 7.7988 7.7988 7.8449 7.8449 8.2797 8.2797 8.2827 8.2827 9.7267 9.7267 9.7299 9.7299 10.1885 10.1885 10.2014 10.2014 10.3616 10.3616 10.3618 10.3618 k = 0.5000 0.5000 0.3036 ( 7220 PWs) bands (ev): -0.5961 -0.5961 -0.5943 -0.5943 -0.0238 -0.0238 -0.0222 -0.0222 3.9734 3.9734 4.0025 4.0025 4.8195 4.8195 4.8689 4.8689 6.8791 6.8791 6.9681 6.9681 7.0804 7.0804 7.1576 7.1576 7.7779 7.7779 7.8262 7.8262 8.2350 8.2350 8.2381 8.2381 9.7691 9.7691 9.7705 9.7705 10.2040 10.2040 10.2185 10.2185 10.3989 10.3989 10.4016 10.4016 k = 0.5000 0.5000 0.3214 ( 7224 PWs) bands (ev): -0.5685 -0.5685 -0.5667 -0.5667 -0.0379 -0.0379 -0.0362 -0.0362 3.9584 3.9584 3.9875 3.9875 4.7503 4.7503 4.7983 4.7983 6.9433 6.9433 7.0383 7.0383 7.1327 7.1327 7.2074 7.2074 7.7584 7.7584 7.8090 7.8090 8.1899 8.1899 8.1933 8.1933 9.8120 9.8120 9.8129 9.8129 10.2205 10.2205 10.2373 10.2373 10.4373 10.4373 10.4434 10.4434 k = 0.5000 0.5000 0.3393 ( 7224 PWs) bands (ev): -0.5401 -0.5401 -0.5381 -0.5381 -0.0538 -0.0538 -0.0520 -0.0520 3.9498 3.9498 3.9789 3.9789 4.6813 4.6813 4.7280 4.7280 7.0013 7.0013 7.1022 7.1022 7.1854 7.1854 7.2580 7.2580 7.7402 7.7402 7.7933 7.7933 8.1446 8.1446 8.1484 8.1484 9.8543 9.8543 9.8578 9.8578 10.2378 10.2378 10.2578 10.2578 10.4764 10.4764 10.4866 10.4866 k = 0.5000 0.5000 0.3571 ( 7208 PWs) bands (ev): -0.5108 -0.5108 -0.5088 -0.5088 -0.0714 -0.0714 -0.0696 -0.0696 3.9475 3.9475 3.9767 3.9767 4.6129 4.6129 4.6584 4.6584 7.0538 7.0538 7.1605 7.1605 7.2369 7.2369 7.3079 7.3079 7.7235 7.7235 7.7794 7.7794 8.0991 8.0991 8.1037 8.1037 9.8972 9.8972 9.9035 9.9035 10.2550 10.2550 10.2796 10.2796 10.5153 10.5153 10.5307 10.5307 k = 0.5000 0.5000 0.3750 ( 7224 PWs) bands (ev): -0.4810 -0.4810 -0.4790 -0.4790 -0.0908 -0.0908 -0.0889 -0.0889 3.9515 3.9515 3.9808 3.9808 4.5456 4.5456 4.5900 4.5900 7.1017 7.1017 7.2142 7.2142 7.2858 7.2858 7.3557 7.3557 7.7087 7.7087 7.7673 7.7673 8.0536 8.0536 8.0593 8.0593 9.9403 9.9403 9.9497 9.9497 10.2708 10.2708 10.3014 10.3014 10.5527 10.5527 10.5751 10.5751 k = 0.5000 0.5000 0.3929 ( 7224 PWs) bands (ev): -0.4507 -0.4507 -0.4486 -0.4486 -0.1119 -0.1119 -0.1100 -0.1100 3.9617 3.9617 3.9910 3.9910 4.4799 4.4799 4.5232 4.5232 7.1451 7.1451 7.2639 7.2639 7.3310 7.3310 7.3997 7.3997 7.6961 7.6961 7.7575 7.7575 8.0083 8.0083 8.0158 8.0158 9.9833 9.9833 9.9960 9.9960 10.2832 10.2832 10.3211 10.3211 10.5870 10.5870 10.6190 10.6190 k = 0.5000 0.5000 0.4107 ( 7224 PWs) bands (ev): -0.4201 -0.4201 -0.4180 -0.4180 -0.1347 -0.1347 -0.1326 -0.1326 3.9780 3.9780 4.0073 4.0073 4.4161 4.4161 4.4587 4.4587 7.1840 7.1840 7.3099 7.3099 7.3715 7.3715 7.4381 7.4381 7.6870 7.6870 7.7501 7.7501 7.9632 7.9632 7.9735 7.9735 10.0261 10.0261 10.0421 10.0421 10.2903 10.2903 10.3360 10.3360 10.6165 10.6165 10.6617 10.6617 k = 0.5000 0.5000 0.4286 ( 7220 PWs) bands (ev): -0.3893 -0.3893 -0.3872 -0.3872 -0.1589 -0.1589 -0.1568 -0.1568 4.0001 4.0001 4.0292 4.0292 4.3548 4.3548 4.3969 4.3969 7.2177 7.2177 7.3524 7.3524 7.4067 7.4067 7.4687 7.4687 7.6830 7.6830 7.7458 7.7458 7.9188 7.9188 7.9333 7.9333 10.0681 10.0681 10.0873 10.0873 10.2904 10.2904 10.3434 10.3434 10.6405 10.6405 10.7021 10.7021 k = 0.5000 0.5000 0.4464 ( 7204 PWs) bands (ev): -0.3586 -0.3586 -0.3564 -0.3564 -0.1845 -0.1845 -0.1824 -0.1824 4.0279 4.0279 4.0565 4.0565 4.2964 4.2964 4.3385 4.3385 7.2455 7.2455 7.3909 7.3909 7.4358 7.4358 7.4888 7.4888 7.6870 7.6870 7.7450 7.7450 7.8752 7.8752 7.8960 7.8960 10.1088 10.1088 10.1306 10.1306 10.2827 10.2827 10.3415 10.3415 10.6595 10.6595 10.7392 10.7392 k = 0.5000 0.5000 0.4643 ( 7208 PWs) bands (ev): -0.3280 -0.3280 -0.3259 -0.3259 -0.2114 -0.2114 -0.2092 -0.2092 4.0610 4.0610 4.0882 4.0882 4.2412 4.2412 4.2844 4.2844 7.2663 7.2663 7.4250 7.4250 7.4578 7.4578 7.4962 7.4962 7.7012 7.7012 7.7480 7.7480 7.8332 7.8332 7.8636 7.8636 10.1477 10.1477 10.1703 10.1703 10.2673 10.2673 10.3308 10.3308 10.6743 10.6743 10.7715 10.7715 k = 0.5000 0.5000 0.4821 ( 7208 PWs) bands (ev): -0.2979 -0.2979 -0.2958 -0.2958 -0.2394 -0.2394 -0.2371 -0.2371 4.0993 4.0993 4.1217 4.1217 4.1897 4.1897 4.2373 4.2373 7.2793 7.2793 7.4538 7.4538 7.4717 7.4717 7.4914 7.4914 7.7253 7.7253 7.7535 7.7535 7.7933 7.7933 7.8393 7.8393 10.1839 10.1839 10.2025 10.2025 10.2449 10.2449 10.3156 10.3156 10.6842 10.6842 10.7973 10.7973 k = 0.5000 0.5000 0.5000 ( 7208 PWs) bands (ev): -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2683 -0.2639 -0.2639 4.1423 4.1423 4.1423 4.1423 4.1423 4.1423 4.2123 4.2123 7.2837 7.2837 7.4765 7.4765 7.4765 7.4765 7.4765 7.4765 7.7568 7.7568 7.7568 7.7568 7.7568 7.7568 7.8295 7.8295 10.2167 10.2167 10.2167 10.2167 10.2167 10.2167 10.3070 10.3070 10.6878 10.6878 10.8146 10.8146 Writing output data file ZrSb.save init_run : 0.67s CPU 0.41s WALL ( 1 calls) electrons : 310.66s CPU 233.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.14s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 310.65s CPU 233.37s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.23s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.42s WALL ( 219 calls) cegterg : 260.22s CPU 205.10s WALL ( 527 calls) Called by sum_band: Called by *egterg: h_psi : 190.73s CPU 129.92s WALL ( 9428 calls) s_psi : 13.15s CPU 9.68s WALL ( 9428 calls) g_psi : 0.47s CPU 0.43s WALL ( 8682 calls) cdiaghg : 66.44s CPU 59.90s WALL ( 8901 calls) cegterg:over : 11.06s CPU 9.70s WALL ( 8682 calls) cegterg:upda : 10.92s CPU 9.71s WALL ( 8682 calls) cegterg:last : 4.54s CPU 4.26s WALL ( 1451 calls) cdiaghg:chol : 4.13s CPU 3.53s WALL ( 8901 calls) cdiaghg:inve : 2.18s CPU 1.96s WALL ( 8901 calls) cdiaghg:para : 3.47s CPU 3.35s WALL ( 17802 calls) Called by h_psi: h_psi:vloc : 158.45s CPU 105.19s WALL ( 9428 calls) h_psi:vnl : 31.81s CPU 24.31s WALL ( 9428 calls) add_vuspsi : 17.47s CPU 13.06s WALL ( 9428 calls) General routines calbec : 14.31s CPU 11.21s WALL ( 9428 calls) fft : 0.05s CPU 0.03s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 149.76s CPU 98.54s WALL ( 815588 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.20s CPU 0.92s WALL ( 438 calls) Parallel routines fft_scatter : 62.66s CPU 48.54s WALL ( 815611 calls) PWSCF : 5m24.79s CPU 4m14.43s WALL This run was terminated on: 4:44:31 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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