Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:39 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: ./Fe4C.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1086 454 78 Max 40 23 7 1089 470 83 Sum 1389 793 241 39127 16663 2897 bravais-lattice index = 14 lattice parameter (alat) = 7.3284 a.u. unit-cell volume = 393.5681 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.328357 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 39127 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16663 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 132, 44) NL pseudopotentials 0.15 Mb ( 66, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1087) G-vector shells 0.00 Mb ( 278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 132, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.20 Mb ( 150, 2, 44) The potential is recalculated from file : ./Fe4C.save/charge-density.dat Starting wfc are 80 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.5 secs Computing kpt #: 9 total cpu time spent up to now is 4.8 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 6.0 secs Computing kpt #: 13 total cpu time spent up to now is 6.3 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 7.0 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.8 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.5 secs Computing kpt #: 20 total cpu time spent up to now is 8.9 secs Computing kpt #: 21 total cpu time spent up to now is 9.2 secs Computing kpt #: 22 total cpu time spent up to now is 9.6 secs Computing kpt #: 23 total cpu time spent up to now is 10.0 secs Computing kpt #: 24 total cpu time spent up to now is 10.4 secs Computing kpt #: 25 total cpu time spent up to now is 10.8 secs Computing kpt #: 26 total cpu time spent up to now is 11.1 secs Computing kpt #: 27 total cpu time spent up to now is 11.4 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.4 secs Computing kpt #: 31 total cpu time spent up to now is 12.7 secs Computing kpt #: 32 total cpu time spent up to now is 13.0 secs Computing kpt #: 33 total cpu time spent up to now is 13.3 secs Computing kpt #: 34 total cpu time spent up to now is 13.6 secs Computing kpt #: 35 total cpu time spent up to now is 13.9 secs Computing kpt #: 36 total cpu time spent up to now is 14.2 secs Computing kpt #: 37 total cpu time spent up to now is 14.5 secs Computing kpt #: 38 total cpu time spent up to now is 14.8 secs Computing kpt #: 39 total cpu time spent up to now is 15.1 secs Computing kpt #: 40 total cpu time spent up to now is 15.4 secs Computing kpt #: 41 total cpu time spent up to now is 15.7 secs Computing kpt #: 42 total cpu time spent up to now is 16.0 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.6 secs Computing kpt #: 45 total cpu time spent up to now is 17.1 secs Computing kpt #: 46 total cpu time spent up to now is 17.4 secs Computing kpt #: 47 total cpu time spent up to now is 17.7 secs Computing kpt #: 48 total cpu time spent up to now is 18.0 secs Computing kpt #: 49 total cpu time spent up to now is 18.4 secs Computing kpt #: 50 total cpu time spent up to now is 18.7 secs Computing kpt #: 51 total cpu time spent up to now is 19.0 secs Computing kpt #: 52 total cpu time spent up to now is 19.4 secs Computing kpt #: 53 total cpu time spent up to now is 19.7 secs Computing kpt #: 54 total cpu time spent up to now is 20.0 secs Computing kpt #: 55 total cpu time spent up to now is 20.4 secs Computing kpt #: 56 total cpu time spent up to now is 20.7 secs Computing kpt #: 57 total cpu time spent up to now is 21.0 secs Computing kpt #: 58 total cpu time spent up to now is 21.4 secs Computing kpt #: 59 total cpu time spent up to now is 21.7 secs Computing kpt #: 60 total cpu time spent up to now is 22.0 secs Computing kpt #: 61 total cpu time spent up to now is 22.3 secs Computing kpt #: 62 total cpu time spent up to now is 22.6 secs Computing kpt #: 63 total cpu time spent up to now is 23.0 secs Computing kpt #: 64 total cpu time spent up to now is 23.3 secs Computing kpt #: 65 total cpu time spent up to now is 23.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.0 secs Computing kpt #: 67 total cpu time spent up to now is 24.3 secs Computing kpt #: 68 total cpu time spent up to now is 24.6 secs Computing kpt #: 69 total cpu time spent up to now is 25.0 secs Computing kpt #: 70 total cpu time spent up to now is 25.4 secs Computing kpt #: 71 total cpu time spent up to now is 25.7 secs Computing kpt #: 72 total cpu time spent up to now is 26.0 secs Computing kpt #: 73 total cpu time spent up to now is 26.4 secs Computing kpt #: 74 total cpu time spent up to now is 26.8 secs Computing kpt #: 75 total cpu time spent up to now is 27.2 secs Computing kpt #: 76 total cpu time spent up to now is 27.6 secs Computing kpt #: 77 total cpu time spent up to now is 28.0 secs Computing kpt #: 78 total cpu time spent up to now is 28.4 secs Computing kpt #: 79 total cpu time spent up to now is 28.8 secs Computing kpt #: 80 total cpu time spent up to now is 29.2 secs Computing kpt #: 81 total cpu time spent up to now is 29.7 secs Computing kpt #: 82 total cpu time spent up to now is 30.1 secs Computing kpt #: 83 total cpu time spent up to now is 30.6 secs Computing kpt #: 84 total cpu time spent up to now is 31.1 secs Computing kpt #: 85 total cpu time spent up to now is 31.7 secs Computing kpt #: 86 total cpu time spent up to now is 32.1 secs Computing kpt #: 87 total cpu time spent up to now is 32.6 secs Computing kpt #: 88 total cpu time spent up to now is 33.1 secs Computing kpt #: 89 total cpu time spent up to now is 33.4 secs Computing kpt #: 90 total cpu time spent up to now is 33.8 secs Computing kpt #: 91 total cpu time spent up to now is 34.2 secs Computing kpt #: 92 total cpu time spent up to now is 34.6 secs Computing kpt #: 93 total cpu time spent up to now is 35.0 secs Computing kpt #: 94 total cpu time spent up to now is 35.4 secs Computing kpt #: 95 total cpu time spent up to now is 35.8 secs Computing kpt #: 96 total cpu time spent up to now is 36.2 secs Computing kpt #: 97 total cpu time spent up to now is 36.7 secs Computing kpt #: 98 total cpu time spent up to now is 37.5 secs Computing kpt #: 99 total cpu time spent up to now is 37.9 secs Computing kpt #: 100 total cpu time spent up to now is 38.5 secs Computing kpt #: 101 total cpu time spent up to now is 38.9 secs Computing kpt #: 102 total cpu time spent up to now is 39.4 secs Computing kpt #: 103 total cpu time spent up to now is 39.9 secs Computing kpt #: 104 total cpu time spent up to now is 40.6 secs Computing kpt #: 105 total cpu time spent up to now is 41.2 secs Computing kpt #: 106 total cpu time spent up to now is 41.8 secs Computing kpt #: 107 total cpu time spent up to now is 42.4 secs Computing kpt #: 108 total cpu time spent up to now is 43.0 secs Computing kpt #: 109 total cpu time spent up to now is 43.4 secs Computing kpt #: 110 total cpu time spent up to now is 44.0 secs Computing kpt #: 111 total cpu time spent up to now is 44.3 secs Computing kpt #: 112 total cpu time spent up to now is 44.7 secs Computing kpt #: 113 total cpu time spent up to now is 45.1 secs Computing kpt #: 114 total cpu time spent up to now is 45.5 secs Computing kpt #: 115 total cpu time spent up to now is 45.8 secs Computing kpt #: 116 total cpu time spent up to now is 46.2 secs Computing kpt #: 117 total cpu time spent up to now is 46.6 secs Computing kpt #: 118 total cpu time spent up to now is 46.9 secs Computing kpt #: 119 total cpu time spent up to now is 47.2 secs Computing kpt #: 120 total cpu time spent up to now is 47.6 secs Computing kpt #: 121 total cpu time spent up to now is 48.0 secs Computing kpt #: 122 total cpu time spent up to now is 48.3 secs Computing kpt #: 123 total cpu time spent up to now is 48.7 secs Computing kpt #: 124 total cpu time spent up to now is 49.0 secs Computing kpt #: 125 total cpu time spent up to now is 49.4 secs Computing kpt #: 126 total cpu time spent up to now is 49.8 secs Computing kpt #: 127 total cpu time spent up to now is 50.2 secs Computing kpt #: 128 total cpu time spent up to now is 50.6 secs Computing kpt #: 129 total cpu time spent up to now is 51.0 secs Computing kpt #: 130 total cpu time spent up to now is 51.4 secs Computing kpt #: 131 total cpu time spent up to now is 51.8 secs Computing kpt #: 132 total cpu time spent up to now is 52.2 secs Computing kpt #: 133 total cpu time spent up to now is 52.6 secs Computing kpt #: 134 total cpu time spent up to now is 53.0 secs Computing kpt #: 135 total cpu time spent up to now is 53.4 secs Computing kpt #: 136 total cpu time spent up to now is 53.7 secs Computing kpt #: 137 total cpu time spent up to now is 54.1 secs Computing kpt #: 138 total cpu time spent up to now is 54.4 secs Computing kpt #: 139 total cpu time spent up to now is 54.8 secs Computing kpt #: 140 total cpu time spent up to now is 55.2 secs Computing kpt #: 141 total cpu time spent up to now is 55.5 secs Computing kpt #: 142 total cpu time spent up to now is 55.8 secs Computing kpt #: 143 total cpu time spent up to now is 56.1 secs Computing kpt #: 144 total cpu time spent up to now is 56.4 secs Computing kpt #: 145 total cpu time spent up to now is 56.8 secs Computing kpt #: 146 total cpu time spent up to now is 57.1 secs Computing kpt #: 147 total cpu time spent up to now is 57.5 secs Computing kpt #: 148 total cpu time spent up to now is 57.8 secs Computing kpt #: 149 total cpu time spent up to now is 58.2 secs Computing kpt #: 150 total cpu time spent up to now is 58.6 secs Computing kpt #: 151 total cpu time spent up to now is 58.9 secs Computing kpt #: 152 total cpu time spent up to now is 59.2 secs Computing kpt #: 153 total cpu time spent up to now is 59.6 secs Computing kpt #: 154 total cpu time spent up to now is 60.0 secs Computing kpt #: 155 total cpu time spent up to now is 60.4 secs Computing kpt #: 156 total cpu time spent up to now is 60.8 secs Computing kpt #: 157 total cpu time spent up to now is 61.1 secs Computing kpt #: 158 total cpu time spent up to now is 61.5 secs Computing kpt #: 159 total cpu time spent up to now is 61.8 secs Computing kpt #: 160 total cpu time spent up to now is 62.2 secs Computing kpt #: 161 total cpu time spent up to now is 62.5 secs Computing kpt #: 162 total cpu time spent up to now is 62.9 secs Computing kpt #: 163 total cpu time spent up to now is 63.2 secs Computing kpt #: 164 total cpu time spent up to now is 63.6 secs Computing kpt #: 165 total cpu time spent up to now is 63.9 secs Computing kpt #: 166 total cpu time spent up to now is 64.3 secs Computing kpt #: 167 total cpu time spent up to now is 64.6 secs Computing kpt #: 168 total cpu time spent up to now is 65.0 secs Computing kpt #: 169 total cpu time spent up to now is 65.4 secs Computing kpt #: 170 total cpu time spent up to now is 65.7 secs Computing kpt #: 171 total cpu time spent up to now is 66.1 secs Computing kpt #: 172 total cpu time spent up to now is 66.4 secs Computing kpt #: 173 total cpu time spent up to now is 66.8 secs Computing kpt #: 174 total cpu time spent up to now is 67.2 secs Computing kpt #: 175 total cpu time spent up to now is 67.5 secs Computing kpt #: 176 total cpu time spent up to now is 67.9 secs Computing kpt #: 177 total cpu time spent up to now is 68.2 secs Computing kpt #: 178 total cpu time spent up to now is 68.6 secs Computing kpt #: 179 total cpu time spent up to now is 68.9 secs Computing kpt #: 180 total cpu time spent up to now is 69.2 secs Computing kpt #: 181 total cpu time spent up to now is 69.6 secs Computing kpt #: 182 total cpu time spent up to now is 69.9 secs Computing kpt #: 183 total cpu time spent up to now is 70.2 secs Computing kpt #: 184 total cpu time spent up to now is 70.6 secs Computing kpt #: 185 total cpu time spent up to now is 70.9 secs Computing kpt #: 186 total cpu time spent up to now is 71.3 secs Computing kpt #: 187 total cpu time spent up to now is 71.6 secs Computing kpt #: 188 total cpu time spent up to now is 72.0 secs Computing kpt #: 189 total cpu time spent up to now is 72.4 secs Computing kpt #: 190 total cpu time spent up to now is 72.7 secs Computing kpt #: 191 total cpu time spent up to now is 73.1 secs Computing kpt #: 192 total cpu time spent up to now is 73.5 secs Computing kpt #: 193 total cpu time spent up to now is 73.8 secs Computing kpt #: 194 total cpu time spent up to now is 74.2 secs Computing kpt #: 195 total cpu time spent up to now is 74.6 secs Computing kpt #: 196 total cpu time spent up to now is 75.0 secs Computing kpt #: 197 total cpu time spent up to now is 75.5 secs Computing kpt #: 198 total cpu time spent up to now is 75.9 secs Computing kpt #: 199 total cpu time spent up to now is 76.3 secs Computing kpt #: 200 total cpu time spent up to now is 76.7 secs Computing kpt #: 201 total cpu time spent up to now is 77.1 secs Computing kpt #: 202 total cpu time spent up to now is 77.5 secs Computing kpt #: 203 total cpu time spent up to now is 77.9 secs Computing kpt #: 204 total cpu time spent up to now is 78.3 secs Computing kpt #: 205 total cpu time spent up to now is 78.7 secs Computing kpt #: 206 total cpu time spent up to now is 79.1 secs Computing kpt #: 207 total cpu time spent up to now is 79.5 secs Computing kpt #: 208 total cpu time spent up to now is 79.9 secs Computing kpt #: 209 total cpu time spent up to now is 80.3 secs Computing kpt #: 210 total cpu time spent up to now is 80.7 secs Computing kpt #: 211 total cpu time spent up to now is 81.2 secs Computing kpt #: 212 total cpu time spent up to now is 81.6 secs Computing kpt #: 213 total cpu time spent up to now is 82.0 secs Computing kpt #: 214 total cpu time spent up to now is 82.5 secs Computing kpt #: 215 total cpu time spent up to now is 82.9 secs Computing kpt #: 216 total cpu time spent up to now is 83.3 secs Computing kpt #: 217 total cpu time spent up to now is 83.8 secs Computing kpt #: 218 total cpu time spent up to now is 84.2 secs Computing kpt #: 219 total cpu time spent up to now is 84.6 secs Computing kpt #: 220 total cpu time spent up to now is 85.0 secs Computing kpt #: 221 total cpu time spent up to now is 85.5 secs Computing kpt #: 222 total cpu time spent up to now is 85.9 secs Computing kpt #: 223 total cpu time spent up to now is 86.3 secs Computing kpt #: 224 total cpu time spent up to now is 86.7 secs Computing kpt #: 225 total cpu time spent up to now is 87.1 secs Computing kpt #: 226 total cpu time spent up to now is 87.5 secs Computing kpt #: 227 total cpu time spent up to now is 87.9 secs Computing kpt #: 228 total cpu time spent up to now is 88.4 secs Computing kpt #: 229 total cpu time spent up to now is 88.7 secs Computing kpt #: 230 total cpu time spent up to now is 89.1 secs Computing kpt #: 231 total cpu time spent up to now is 89.5 secs Computing kpt #: 232 total cpu time spent up to now is 89.9 secs Computing kpt #: 233 total cpu time spent up to now is 90.3 secs Computing kpt #: 234 total cpu time spent up to now is 90.7 secs Computing kpt #: 235 total cpu time spent up to now is 91.1 secs Computing kpt #: 236 total cpu time spent up to now is 91.5 secs Computing kpt #: 237 total cpu time spent up to now is 91.9 secs Computing kpt #: 238 total cpu time spent up to now is 92.2 secs Computing kpt #: 239 total cpu time spent up to now is 92.6 secs Computing kpt #: 240 total cpu time spent up to now is 93.0 secs Computing kpt #: 241 total cpu time spent up to now is 93.4 secs Computing kpt #: 242 total cpu time spent up to now is 93.8 secs Computing kpt #: 243 total cpu time spent up to now is 94.2 secs Computing kpt #: 244 total cpu time spent up to now is 94.6 secs Computing kpt #: 245 total cpu time spent up to now is 95.0 secs Computing kpt #: 246 total cpu time spent up to now is 95.4 secs Computing kpt #: 247 total cpu time spent up to now is 95.8 secs Computing kpt #: 248 total cpu time spent up to now is 96.2 secs Computing kpt #: 249 total cpu time spent up to now is 96.6 secs Computing kpt #: 250 total cpu time spent up to now is 97.0 secs Computing kpt #: 251 total cpu time spent up to now is 97.4 secs Computing kpt #: 252 total cpu time spent up to now is 97.7 secs Computing kpt #: 253 total cpu time spent up to now is 98.1 secs Computing kpt #: 254 total cpu time spent up to now is 98.4 secs Computing kpt #: 255 total cpu time spent up to now is 98.8 secs Computing kpt #: 256 total cpu time spent up to now is 99.1 secs Computing kpt #: 257 total cpu time spent up to now is 99.4 secs Computing kpt #: 258 total cpu time spent up to now is 99.8 secs Computing kpt #: 259 total cpu time spent up to now is 100.2 secs Computing kpt #: 260 total cpu time spent up to now is 100.5 secs Computing kpt #: 261 total cpu time spent up to now is 100.8 secs Computing kpt #: 262 total cpu time spent up to now is 101.2 secs Computing kpt #: 263 total cpu time spent up to now is 101.5 secs Computing kpt #: 264 total cpu time spent up to now is 101.8 secs Computing kpt #: 265 total cpu time spent up to now is 102.2 secs Computing kpt #: 266 total cpu time spent up to now is 102.5 secs Computing kpt #: 267 total cpu time spent up to now is 102.8 secs Computing kpt #: 268 total cpu time spent up to now is 103.2 secs Computing kpt #: 269 total cpu time spent up to now is 103.5 secs Computing kpt #: 270 total cpu time spent up to now is 103.8 secs Computing kpt #: 271 total cpu time spent up to now is 104.1 secs Computing kpt #: 272 total cpu time spent up to now is 104.4 secs Computing kpt #: 273 total cpu time spent up to now is 104.6 secs Computing kpt #: 274 total cpu time spent up to now is 104.9 secs Computing kpt #: 275 total cpu time spent up to now is 105.4 secs Computing kpt #: 276 total cpu time spent up to now is 105.9 secs Computing kpt #: 277 total cpu time spent up to now is 106.4 secs Computing kpt #: 278 total cpu time spent up to now is 106.9 secs Computing kpt #: 279 total cpu time spent up to now is 107.5 secs Computing kpt #: 280 total cpu time spent up to now is 108.1 secs Computing kpt #: 281 total cpu time spent up to now is 108.7 secs Computing kpt #: 282 total cpu time spent up to now is 109.3 secs Computing kpt #: 283 total cpu time spent up to now is 109.9 secs Computing kpt #: 284 total cpu time spent up to now is 110.4 secs Computing kpt #: 285 total cpu time spent up to now is 110.8 secs Computing kpt #: 286 total cpu time spent up to now is 111.2 secs Computing kpt #: 287 total cpu time spent up to now is 111.7 secs Computing kpt #: 288 total cpu time spent up to now is 112.1 secs Computing kpt #: 289 total cpu time spent up to now is 112.5 secs Computing kpt #: 290 total cpu time spent up to now is 112.9 secs Computing kpt #: 291 total cpu time spent up to now is 113.3 secs Computing kpt #: 292 total cpu time spent up to now is 113.8 secs Computing kpt #: 293 total cpu time spent up to now is 114.2 secs Computing kpt #: 294 total cpu time spent up to now is 114.6 secs Computing kpt #: 295 total cpu time spent up to now is 115.0 secs Computing kpt #: 296 total cpu time spent up to now is 115.4 secs Computing kpt #: 297 total cpu time spent up to now is 115.9 secs Computing kpt #: 298 total cpu time spent up to now is 116.3 secs Computing kpt #: 299 total cpu time spent up to now is 116.8 secs Computing kpt #: 300 total cpu time spent up to now is 117.2 secs Computing kpt #: 301 total cpu time spent up to now is 117.7 secs Computing kpt #: 302 total cpu time spent up to now is 118.1 secs Computing kpt #: 303 total cpu time spent up to now is 118.6 secs Computing kpt #: 304 total cpu time spent up to now is 119.0 secs Computing kpt #: 305 total cpu time spent up to now is 119.4 secs Computing kpt #: 306 total cpu time spent up to now is 119.8 secs Computing kpt #: 307 total cpu time spent up to now is 120.2 secs Computing kpt #: 308 total cpu time spent up to now is 120.6 secs Computing kpt #: 309 total cpu time spent up to now is 121.0 secs Computing kpt #: 310 total cpu time spent up to now is 121.5 secs Computing kpt #: 311 total cpu time spent up to now is 122.0 secs Computing kpt #: 312 total cpu time spent up to now is 122.5 secs Computing kpt #: 313 total cpu time spent up to now is 123.0 secs Computing kpt #: 314 total cpu time spent up to now is 123.4 secs Computing kpt #: 315 total cpu time spent up to now is 123.8 secs Computing kpt #: 316 total cpu time spent up to now is 124.2 secs ethr = 2.78E-08, avg # of iterations = 16.8 total cpu time spent up to now is 124.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -1.0731 -1.0731 5.8407 5.8407 5.8407 5.8407 5.8616 5.8616 6.0342 6.0342 8.1546 8.1546 8.1546 8.1546 8.9013 8.9013 8.9013 8.9013 8.9157 8.9157 9.5073 9.5073 10.5527 10.5527 10.5527 10.5527 10.8707 10.8707 10.9114 10.9114 10.9114 10.9114 11.3029 11.3029 11.3409 11.3409 11.3409 11.3409 11.5990 11.5990 11.5990 11.5990 11.6870 11.6870 k = 0.0000 0.0122-0.0000 ( 2103 PWs) bands (ev): -1.0724 -1.0724 5.8334 5.8334 5.8414 5.8414 5.8596 5.8596 6.0439 6.0439 8.1550 8.1550 8.1552 8.1552 8.9007 8.9007 8.9016 8.9016 8.9155 8.9155 9.5073 9.5073 10.5516 10.5516 10.5527 10.5527 10.8704 10.8704 10.9085 10.9085 10.9138 10.9138 11.3023 11.3023 11.3380 11.3380 11.3428 11.3428 11.5951 11.5951 11.5987 11.5987 11.6850 11.6850 k = 0.0000 0.0244-0.0000 ( 2103 PWs) bands (ev): -1.0704 -1.0704 5.8105 5.8105 5.8437 5.8437 5.8594 5.8594 6.0686 6.0686 8.1563 8.1563 8.1569 8.1569 8.8987 8.8987 8.9026 8.9026 8.9153 8.9153 9.5071 9.5071 10.5485 10.5485 10.5528 10.5528 10.8691 10.8691 10.9042 10.9042 10.9168 10.9168 11.3004 11.3004 11.3341 11.3341 11.3437 11.3437 11.5831 11.5831 11.5976 11.5976 11.6798 11.6798 k = 0.0000 0.0366-0.0000 ( 2103 PWs) bands (ev): -1.0670 -1.0670 5.7774 5.7774 5.8474 5.8474 5.8623 5.8623 6.1015 6.1015 8.1585 8.1585 8.1596 8.1596 8.8948 8.8948 8.9042 8.9042 8.9156 8.9156 9.5068 9.5068 10.5432 10.5432 10.5529 10.5529 10.8656 10.8656 10.8982 10.8982 10.9220 10.9220 11.2972 11.2972 11.3291 11.3291 11.3436 11.3436 11.5625 11.5625 11.5959 11.5959 11.6732 11.6732 k = 0.0000 0.0488-0.0000 ( 2087 PWs) bands (ev): -1.0622 -1.0622 5.7393 5.7393 5.8527 5.8527 5.8673 5.8673 6.1384 6.1384 8.1617 8.1617 8.1636 8.1636 8.8888 8.8888 8.9065 8.9065 8.9170 8.9170 9.5062 9.5062 10.5359 10.5359 10.5529 10.5529 10.8592 10.8592 10.8902 10.8902 10.9305 10.9305 11.2926 11.2926 11.3227 11.3227 11.3426 11.3426 11.5341 11.5341 11.5936 11.5936 11.6667 11.6667 k = 0.0000 0.0610-0.0000 ( 2079 PWs) bands (ev): -1.0561 -1.0561 5.6986 5.6986 5.8595 5.8595 5.8739 5.8739 6.1774 6.1774 8.1657 8.1657 8.1685 8.1685 8.8808 8.8808 8.9094 8.9094 8.9191 8.9191 9.5052 9.5052 10.5265 10.5265 10.5528 10.5528 10.8497 10.8497 10.8800 10.8800 10.9426 10.9426 11.2859 11.2859 11.3145 11.3145 11.3403 11.3403 11.4999 11.4999 11.5906 11.5906 11.6604 11.6604 k = 0.0000 0.0732-0.0000 ( 2079 PWs) bands (ev): -1.0487 -1.0487 5.6561 5.6561 5.8676 5.8676 5.8820 5.8820 6.2175 6.2175 8.1706 8.1706 8.1745 8.1745 8.8713 8.8713 8.9128 8.9128 8.9219 8.9219 9.5036 9.5036 10.5149 10.5149 10.5524 10.5524 10.8373 10.8373 10.8676 10.8676 10.9576 10.9576 11.2756 11.2756 11.3044 11.3044 11.3368 11.3368 11.4632 11.4632 11.5869 11.5869 11.6543 11.6543 k = 0.0000 0.0854-0.0000 ( 2079 PWs) bands (ev): -1.0401 -1.0401 5.6125 5.6125 5.8772 5.8772 5.8916 5.8916 6.2584 6.2584 8.1762 8.1762 8.1815 8.1815 8.8604 8.8604 8.9169 8.9169 8.9253 8.9253 9.5013 9.5013 10.5012 10.5012 10.5516 10.5516 10.8224 10.8224 10.8529 10.8529 10.9751 10.9751 11.2583 11.2583 11.2934 11.2934 11.3321 11.3321 11.4284 11.4284 11.5827 11.5827 11.6481 11.6481 k = 0.0000 0.0976-0.0000 ( 2072 PWs) bands (ev): -1.0302 -1.0302 5.5681 5.5681 5.8881 5.8881 5.9026 5.9026 6.2999 6.2999 8.1828 8.1828 8.1898 8.1898 8.8486 8.8486 8.9216 8.9216 8.9295 8.9295 9.4980 9.4980 10.4853 10.4853 10.5501 10.5501 10.8053 10.8053 10.8361 10.8361 10.9946 10.9946 11.2303 11.2303 11.2831 11.2831 11.3263 11.3263 11.3996 11.3996 11.5781 11.5781 11.6418 11.6418 k = 0.0000 0.1098-0.0000 ( 2072 PWs) bands (ev): -1.0191 -1.0191 5.5230 5.5230 5.9004 5.9004 5.9149 5.9149 6.3417 6.3417 8.1901 8.1901 8.1990 8.1990 8.8361 8.8361 8.9267 8.9267 8.9340 8.9340 9.4938 9.4938 10.4674 10.4674 10.5477 10.5477 10.7864 10.7864 10.8173 10.8173 11.0153 11.0153 11.1913 11.1913 11.2735 11.2735 11.3190 11.3190 11.3780 11.3780 11.5729 11.5729 11.6351 11.6351 k = 0.0000 0.1220-0.0000 ( 2072 PWs) bands (ev): -1.0069 -1.0069 5.4775 5.4775 5.9139 5.9139 5.9286 5.9286 6.3838 6.3838 8.1981 8.1981 8.2093 8.2093 8.8231 8.8231 8.9323 8.9323 8.9390 8.9390 9.4885 9.4885 10.4473 10.4473 10.5439 10.5439 10.7657 10.7657 10.7966 10.7966 11.0362 11.0362 11.1448 11.1448 11.2640 11.2640 11.3106 11.3106 11.3623 11.3623 11.5674 11.5674 11.6280 11.6280 k = 0.0000 0.1341-0.0000 ( 2060 PWs) bands (ev): -0.9935 -0.9935 5.4315 5.4315 5.9287 5.9287 5.9435 5.9435 6.4263 6.4263 8.2069 8.2069 8.2210 8.2210 8.8099 8.8099 8.9385 8.9385 8.9445 8.9445 9.4819 9.4819 10.4250 10.4250 10.5382 10.5382 10.7436 10.7436 10.7743 10.7743 11.0555 11.0555 11.0961 11.0961 11.2542 11.2542 11.3010 11.3010 11.3501 11.3501 11.5618 11.5618 11.6206 11.6206 k = 0.0000 0.1463-0.0000 ( 2052 PWs) bands (ev): -0.9791 -0.9791 5.3852 5.3852 5.9447 5.9447 5.9596 5.9596 6.4691 6.4691 8.2165 8.2165 8.2335 8.2335 8.7967 8.7967 8.9451 8.9451 8.9504 8.9504 9.4742 9.4742 10.4005 10.4005 10.5299 10.5299 10.7202 10.7202 10.7505 10.7505 11.0392 11.0392 11.0802 11.0802 11.2438 11.2438 11.2900 11.2900 11.3401 11.3401 11.5560 11.5560 11.6128 11.6128 k = 0.0000 0.1585-0.0000 ( 2052 PWs) bands (ev): -0.9637 -0.9637 5.3386 5.3386 5.9618 5.9618 5.9769 5.9769 6.5121 6.5121 8.2265 8.2265 8.2472 8.2472 8.7834 8.7834 8.9519 8.9519 8.9565 8.9565 9.4651 9.4651 10.3739 10.3739 10.5179 10.5179 10.6956 10.6956 10.7254 10.7254 10.9913 10.9913 11.0943 11.0943 11.2325 11.2325 11.2775 11.2775 11.3311 11.3311 11.5501 11.5501 11.6048 11.6048 k = 0.0000 0.1707-0.0000 ( 2052 PWs) bands (ev): -0.9474 -0.9474 5.2919 5.2919 5.9800 5.9800 5.9952 5.9952 6.5555 6.5555 8.2370 8.2370 8.2618 8.2618 8.7704 8.7704 8.9592 8.9592 8.9629 8.9629 9.4547 9.4547 10.3450 10.3450 10.5010 10.5010 10.6701 10.6701 10.6993 10.6993 10.9458 10.9458 11.1049 11.1049 11.2204 11.2204 11.2636 11.2636 11.3224 11.3224 11.5444 11.5444 11.5966 11.5966 k = 0.0000 0.1829-0.0000 ( 2056 PWs) bands (ev): -0.9303 -0.9303 5.2450 5.2450 5.9991 5.9991 6.0145 6.0145 6.5992 6.5992 8.2479 8.2479 8.2776 8.2776 8.7577 8.7577 8.9666 8.9666 8.9695 8.9695 9.4431 9.4431 10.3139 10.3139 10.4781 10.4781 10.6440 10.6440 10.6725 10.6725 10.9057 10.9057 11.1090 11.1090 11.2074 11.2074 11.2481 11.2481 11.3139 11.3139 11.5387 11.5387 11.5882 11.5882 k = 0.0000 0.1951-0.0000 ( 2048 PWs) bands (ev): -0.9124 -0.9124 5.1982 5.1982 6.0191 6.0191 6.0347 6.0347 6.6433 6.6433 8.2593 8.2593 8.2947 8.2947 8.7456 8.7456 8.9743 8.9743 8.9764 8.9764 9.4302 9.4302 10.2808 10.2808 10.4483 10.4483 10.6175 10.6175 10.6453 10.6453 10.8723 10.8723 11.1048 11.1048 11.1933 11.1933 11.2310 11.2310 11.3054 11.3054 11.5334 11.5334 11.5799 11.5799 k = 0.0000 0.2073-0.0000 ( 2056 PWs) bands (ev): -0.8939 -0.8939 5.1515 5.1515 6.0399 6.0399 6.0557 6.0557 6.6876 6.6876 8.2707 8.2707 8.3126 8.3126 8.7338 8.7338 8.9820 8.9820 8.9833 8.9833 9.4161 9.4161 10.2456 10.2456 10.4112 10.4112 10.5910 10.5910 10.6181 10.6181 10.8459 10.8459 11.0913 11.0913 11.1779 11.1779 11.2123 11.2123 11.2967 11.2967 11.5282 11.5282 11.5715 11.5715 k = 0.0000 0.2195-0.0000 ( 2060 PWs) bands (ev): -0.8747 -0.8747 5.1051 5.1051 6.0615 6.0615 6.0774 6.0774 6.7324 6.7324 8.2822 8.2822 8.3317 8.3317 8.7227 8.7227 8.9893 8.9893 8.9906 8.9906 9.4008 9.4008 10.2084 10.2084 10.3674 10.3674 10.5646 10.5646 10.5911 10.5911 10.8265 10.8265 11.0684 11.0684 11.1615 11.1615 11.1922 11.1922 11.2880 11.2880 11.5231 11.5231 11.5634 11.5634 k = 0.0000 0.2317-0.0000 ( 2060 PWs) bands (ev): -0.8551 -0.8551 5.0590 5.0590 6.0836 6.0836 6.0998 6.0998 6.7775 6.7775 8.2935 8.2935 8.3520 8.3520 8.7124 8.7124 8.9963 8.9963 8.9983 8.9983 9.3845 9.3845 10.1696 10.1696 10.3182 10.3182 10.5386 10.5386 10.5644 10.5644 10.8131 10.8131 11.0373 11.0373 11.1439 11.1439 11.1710 11.1710 11.2790 11.2790 11.5183 11.5183 11.5555 11.5555 k = 0.0000 0.2439-0.0000 ( 2060 PWs) bands (ev): -0.8350 -0.8350 5.0134 5.0134 6.1063 6.1063 6.1227 6.1227 6.8231 6.8231 8.3044 8.3044 8.3734 8.3734 8.7029 8.7029 9.0029 9.0029 9.0060 9.0060 9.3672 9.3672 10.1294 10.1294 10.2648 10.2648 10.5131 10.5131 10.5383 10.5383 10.8046 10.8046 10.9999 10.9999 11.1252 11.1252 11.1488 11.1488 11.2700 11.2700 11.5137 11.5137 11.5479 11.5479 k = 0.0000 0.2561-0.0000 ( 2052 PWs) bands (ev): -0.8147 -0.8147 4.9685 4.9685 6.1293 6.1293 6.1459 6.1459 6.8693 6.8693 8.3149 8.3149 8.3957 8.3957 8.6944 8.6944 9.0093 9.0093 9.0136 9.0136 9.3491 9.3491 10.0880 10.0880 10.2084 10.2084 10.4884 10.4884 10.5132 10.5132 10.7999 10.7999 10.9581 10.9581 11.1053 11.1053 11.1254 11.1254 11.2606 11.2606 11.5095 11.5095 11.5409 11.5409 k = 0.0000 0.2683-0.0000 ( 2052 PWs) bands (ev): -0.7943 -0.7943 4.9243 4.9243 6.1526 6.1526 6.1695 6.1695 6.9157 6.9157 8.3240 8.3240 8.4193 8.4193 8.6868 8.6868 9.0153 9.0153 9.0209 9.0209 9.3301 9.3301 10.0457 10.0457 10.1501 10.1501 10.4644 10.4644 10.4890 10.4890 10.7982 10.7982 10.9139 10.9139 11.0845 11.0845 11.1012 11.1012 11.2512 11.2512 11.5054 11.5054 11.5341 11.5341 k = 0.0000 0.2805-0.0000 ( 2052 PWs) bands (ev): -0.7737 -0.7737 4.8810 4.8810 6.1761 6.1761 6.1932 6.1932 6.9626 6.9626 8.3317 8.3317 8.4441 8.4441 8.6804 8.6804 9.0209 9.0209 9.0278 9.0278 9.3104 9.3104 10.0030 10.0030 10.0906 10.0906 10.4415 10.4415 10.4660 10.4660 10.7988 10.7988 10.8688 10.8688 11.0627 11.0627 11.0761 11.0761 11.2415 11.2415 11.5017 11.5017 11.5278 11.5278 k = 0.0000 0.2927-0.0000 ( 2052 PWs) bands (ev): -0.7533 -0.7533 4.8388 4.8388 6.1995 6.1995 6.2169 6.2169 7.0100 7.0100 8.3374 8.3374 8.4699 8.4699 8.6754 8.6754 9.0260 9.0260 9.0343 9.0343 9.2902 9.2902 9.9604 9.9604 10.0304 10.0304 10.4198 10.4198 10.4445 10.4445 10.8007 10.8007 10.8242 10.8242 11.0400 11.0400 11.0502 11.0502 11.2317 11.2317 11.4983 11.4983 11.5220 11.5220 k = 0.0000 0.3049-0.0000 ( 2052 PWs) bands (ev): -0.7330 -0.7330 4.7977 4.7977 6.2228 6.2228 6.2404 6.2404 7.0578 7.0578 8.3405 8.3405 8.4970 8.4970 8.6720 8.6720 9.0306 9.0306 9.0403 9.0403 9.2696 9.2696 9.9182 9.9182 9.9700 9.9700 10.3995 10.3995 10.4247 10.4247 10.7786 10.7786 10.8060 10.8060 11.0165 11.0165 11.0238 11.0238 11.2218 11.2218 11.4951 11.4951 11.5166 11.5166 k = 0.0000 0.3171-0.0000 ( 2056 PWs) bands (ev): -0.7131 -0.7131 4.7580 4.7580 6.2458 6.2458 6.2636 6.2636 7.1061 7.1061 8.3405 8.3405 8.5251 8.5251 8.6706 8.6706 9.0345 9.0345 9.0456 9.0456 9.2487 9.2487 9.8771 9.8771 9.9098 9.9098 10.3808 10.3808 10.4067 10.4067 10.7363 10.7363 10.8104 10.8104 10.9922 10.9922 10.9970 10.9970 11.2117 11.2117 11.4923 11.4923 11.5117 11.5117 k = 0.0000 0.3293-0.0000 ( 2056 PWs) bands (ev): -0.6936 -0.6936 4.7199 4.7199 6.2684 6.2684 6.2864 6.2864 7.1548 7.1548 8.3368 8.3368 8.5544 8.5544 8.6713 8.6713 9.0378 9.0378 9.0503 9.0503 9.2278 9.2278 9.8372 9.8372 9.8501 9.8501 10.3639 10.3639 10.3906 10.3906 10.6955 10.6955 10.8159 10.8159 10.9670 10.9670 10.9706 10.9706 11.2015 11.2015 11.4897 11.4897 11.5072 11.5072 k = 0.0000 0.3415-0.0000 ( 2056 PWs) bands (ev): -0.6748 -0.6748 4.6834 4.6834 6.2904 6.2904 6.3087 6.3087 7.2040 7.2040 8.3290 8.3290 8.5848 8.5848 8.6742 8.6742 9.0405 9.0405 9.0544 9.0544 9.2069 9.2069 9.7897 9.7897 9.8004 9.8004 10.3489 10.3489 10.3765 10.3765 10.6567 10.6567 10.8221 10.8221 10.9405 10.9405 10.9452 10.9452 11.1913 11.1913 11.4874 11.4874 11.5032 11.5032 k = 0.0000 0.3537-0.0000 ( 2052 PWs) bands (ev): -0.6566 -0.6566 4.6489 4.6489 6.3116 6.3116 6.3301 6.3301 7.2536 7.2536 8.3168 8.3168 8.6162 8.6162 8.6794 8.6794 9.0426 9.0426 9.0578 9.0578 9.1863 9.1863 9.7312 9.7312 9.7644 9.7644 10.3359 10.3359 10.3648 10.3648 10.6203 10.6203 10.8284 10.8284 10.9134 10.9134 10.9207 10.9207 11.1811 11.1811 11.4854 11.4854 11.4996 11.4996 k = 0.0000 0.3659-0.0000 ( 2060 PWs) bands (ev): -0.6393 -0.6393 4.6163 4.6163 6.3318 6.3318 6.3506 6.3506 7.3035 7.3035 8.3001 8.3001 8.6485 8.6485 8.6869 8.6869 9.0439 9.0439 9.0604 9.0604 9.1659 9.1659 9.6731 9.6731 9.7316 9.7316 10.3247 10.3247 10.3549 10.3549 10.5862 10.5862 10.8342 10.8342 10.8865 10.8865 10.8973 10.8973 11.1710 11.1710 11.4834 11.4834 11.4962 11.4962 k = 0.0000 0.3780-0.0000 ( 2060 PWs) bands (ev): -0.6230 -0.6230 4.5860 4.5860 6.3511 6.3511 6.3701 6.3701 7.3537 7.3537 8.2790 8.2790 8.6812 8.6812 8.6970 8.6970 9.0446 9.0446 9.0624 9.0624 9.1461 9.1461 9.6159 9.6159 9.7018 9.7018 10.3155 10.3155 10.3470 10.3470 10.5548 10.5548 10.8372 10.8372 10.8604 10.8604 10.8771 10.8771 11.1610 11.1610 11.4818 11.4818 11.4934 11.4934 k = 0.0000 0.3902-0.0000 ( 2056 PWs) bands (ev): -0.6078 -0.6078 4.5580 4.5580 6.3690 6.3690 6.3882 6.3882 7.4042 7.4042 8.2538 8.2538 8.7040 8.7040 8.7196 8.7196 9.0447 9.0447 9.0637 9.0637 9.1270 9.1270 9.5597 9.5597 9.6753 9.6753 10.3081 10.3081 10.3411 10.3411 10.5262 10.5262 10.8293 10.8293 10.8367 10.8367 10.8670 10.8670 11.1512 11.1512 11.4804 11.4804 11.4909 11.4909 k = 0.0000 0.4024-0.0000 ( 2056 PWs) bands (ev): -0.5938 -0.5938 4.5325 4.5325 6.3856 6.3856 6.4050 6.4050 7.4548 7.4548 8.2247 8.2247 8.7168 8.7168 8.7545 8.7545 9.0441 9.0441 9.0643 9.0643 9.1089 9.1089 9.5045 9.5045 9.6517 9.6517 10.3024 10.3024 10.3369 10.3369 10.5005 10.5005 10.8079 10.8079 10.8167 10.8167 10.8686 10.8686 11.1417 11.1417 11.4791 11.4791 11.4887 11.4887 k = 0.0000 0.4146-0.0000 ( 2064 PWs) bands (ev): -0.5812 -0.5812 4.5096 4.5096 6.4006 6.4006 6.4202 6.4202 7.5054 7.5054 8.1920 8.1920 8.7294 8.7294 8.7912 8.7912 9.0428 9.0428 9.0642 9.0642 9.0923 9.0923 9.4505 9.4505 9.6313 9.6313 10.2980 10.2980 10.3342 10.3342 10.4779 10.4779 10.7849 10.7849 10.7965 10.7965 10.8741 10.8741 11.1327 11.1327 11.4780 11.4780 11.4868 11.4868 k = 0.0000 0.4268-0.0000 ( 2064 PWs) bands (ev): -0.5701 -0.5701 4.4895 4.4895 6.4140 6.4140 6.4337 6.4337 7.5559 7.5559 8.1565 8.1565 8.7422 8.7422 8.8291 8.8291 9.0405 9.0405 9.0629 9.0629 9.0784 9.0784 9.3977 9.3977 9.6139 9.6139 10.2949 10.2949 10.3330 10.3330 10.4585 10.4585 10.7637 10.7637 10.7774 10.7774 10.8804 10.8804 11.1242 11.1242 11.4771 11.4771 11.4852 11.4852 k = 0.0000 0.4390-0.0000 ( 2064 PWs) bands (ev): -0.5604 -0.5604 4.4723 4.4723 6.4255 6.4255 6.4454 6.4454 7.6059 7.6059 8.1185 8.1185 8.7548 8.7548 8.8678 8.8678 9.0362 9.0362 9.0584 9.0584 9.0704 9.0704 9.3463 9.3463 9.5996 9.5996 10.2926 10.2926 10.3328 10.3328 10.4426 10.4426 10.7445 10.7445 10.7599 10.7599 10.8866 10.8866 11.1166 11.1166 11.4764 11.4764 11.4838 11.4838 k = 0.0000 0.4512-0.0000 ( 2064 PWs) bands (ev): -0.5524 -0.5524 4.4581 4.4581 6.4351 6.4351 6.4551 6.4551 7.6549 7.6549 8.0788 8.0788 8.7665 8.7665 8.9072 8.9072 9.0292 9.0292 9.0528 9.0528 9.0678 9.0678 9.2965 9.2965 9.5882 9.5882 10.2910 10.2910 10.3333 10.3333 10.4299 10.4299 10.7280 10.7280 10.7447 10.7447 10.8922 10.8922 11.1098 11.1098 11.4757 11.4757 11.4828 11.4828 k = 0.0000 0.4634-0.0000 ( 2076 PWs) bands (ev): -0.5462 -0.5462 4.4469 4.4469 6.4426 6.4426 6.4627 6.4627 7.7020 7.7020 8.0387 8.0387 8.7767 8.7767 8.9467 8.9467 9.0206 9.0206 9.0492 9.0492 9.0666 9.0666 9.2489 9.2489 9.5795 9.5795 10.2896 10.2896 10.3341 10.3341 10.4205 10.4205 10.7144 10.7144 10.7321 10.7321 10.8968 10.8968 11.1041 11.1041 11.4752 11.4752 11.4819 11.4819 k = 0.0000 0.4756-0.0000 ( 2088 PWs) bands (ev): -0.5417 -0.5417 4.4388 4.4388 6.4481 6.4481 6.4682 6.4682 7.7454 7.7454 8.0001 8.0001 8.7848 8.7848 8.9850 8.9850 9.0129 9.0129 9.0471 9.0471 9.0659 9.0659 9.2047 9.2047 9.5734 9.5734 10.2885 10.2885 10.3348 10.3348 10.4140 10.4140 10.7043 10.7043 10.7227 10.7227 10.9004 10.9004 11.1000 11.1000 11.4748 11.4748 11.4812 11.4812 k = 0.0000 0.4878-0.0000 ( 2088 PWs) bands (ev): -0.5389 -0.5389 4.4340 4.4340 6.4514 6.4514 6.4716 6.4716 7.7801 7.7801 7.9683 7.9683 8.7901 8.7901 9.0064 9.0064 9.0198 9.0198 9.0458 9.0458 9.0656 9.0656 9.1679 9.1679 9.5698 9.5698 10.2879 10.2879 10.3355 10.3355 10.4104 10.4104 10.6982 10.6982 10.7170 10.7170 10.9027 10.9027 11.0974 11.0974 11.4746 11.4746 11.4809 11.4809 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -0.5380 -0.5380 4.4324 4.4324 6.4525 6.4525 6.4727 6.4727 7.7948 7.7948 7.9545 7.9545 8.7920 8.7920 9.0050 9.0050 9.0362 9.0362 9.0443 9.0443 9.0655 9.0655 9.1512 9.1512 9.5686 9.5686 10.2877 10.2877 10.3357 10.3357 10.4092 10.4092 10.6961 10.6961 10.7150 10.7150 10.9035 10.9035 11.0965 11.0965 11.4746 11.4746 11.4808 11.4808 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -0.5380 -0.5380 4.4324 4.4324 6.4525 6.4525 6.4727 6.4727 7.7948 7.7948 7.9545 7.9545 8.7920 8.7920 9.0050 9.0050 9.0362 9.0362 9.0443 9.0443 9.0655 9.0655 9.1512 9.1512 9.5686 9.5686 10.2877 10.2877 10.3357 10.3357 10.4092 10.4092 10.6961 10.6961 10.7150 10.7150 10.9035 10.9035 11.0965 11.0965 11.4746 11.4746 11.4808 11.4808 k = 0.0122 0.5000-0.0000 ( 2088 PWs) bands (ev): -0.5377 -0.5376 4.4336 4.4337 6.4517 6.4519 6.4720 6.4721 7.7957 7.7959 7.9548 7.9555 8.7856 8.7910 9.0042 9.0056 9.0282 9.0370 9.0419 9.0490 9.0673 9.0691 9.1463 9.1624 9.5671 9.5694 10.2731 10.2994 10.3345 10.3361 10.3985 10.4238 10.6945 10.6970 10.7143 10.7155 10.9023 10.9052 11.0966 11.0971 11.4723 11.4728 11.4786 11.4799 k = 0.0244 0.5000-0.0000 ( 2084 PWs) bands (ev): -0.5366 -0.5365 4.4372 4.4374 6.4494 6.4497 6.4701 6.4704 7.7987 7.7992 7.9564 7.9578 8.7729 8.7830 9.0032 9.0055 9.0174 9.0338 9.0370 9.0554 9.0698 9.0808 9.1500 9.1771 9.5647 9.5694 10.2569 10.3069 10.3337 10.3339 10.3951 10.4398 10.6922 10.6974 10.7134 10.7155 10.9018 10.9077 11.0975 11.0985 11.4651 11.4659 11.4747 11.4775 k = 0.0366 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.5349 -0.5347 4.4433 4.4435 6.4451 6.4456 6.4677 6.4681 7.8039 7.8046 7.9592 7.9614 8.7552 8.7688 9.0006 9.0019 9.0088 9.0308 9.0328 9.0513 9.0807 9.0969 9.1612 9.1936 9.5617 9.5687 10.2398 10.3075 10.3303 10.3340 10.3998 10.4560 10.6888 10.6973 10.7124 10.7149 10.9017 10.9106 11.0991 11.1007 11.4524 11.4535 11.4700 11.4741 k = 0.0488 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.5324 -0.5322 4.4519 4.4521 6.4384 6.4391 6.4652 6.4658 7.8110 7.8119 7.9634 7.9662 8.7337 8.7497 8.9869 9.0000 9.0077 9.0280 9.0294 9.0416 9.0972 9.1155 9.1769 9.2112 9.5579 9.5675 10.2226 10.2988 10.3314 10.3350 10.4097 10.4715 10.6844 10.6967 10.7113 10.7134 10.9023 10.9143 11.1014 11.1037 11.4352 11.4364 11.4642 11.4696 k = 0.0610 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.5293 -0.5290 4.4628 4.4631 6.4289 6.4298 6.4628 6.4637 7.8200 7.8212 7.9686 7.9721 8.7096 8.7272 8.9718 8.9972 9.0072 9.0238 9.0264 9.0322 9.1160 9.1354 9.1949 9.2291 9.5535 9.5657 10.2055 10.2853 10.3351 10.3364 10.4214 10.4856 10.6787 10.6955 10.7099 10.7109 10.9035 10.9187 11.1046 11.1077 11.4143 11.4154 11.4570 11.4637 k = 0.0732 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.5255 -0.5252 4.4761 4.4764 6.4169 6.4179 6.4607 6.4617 7.8309 7.8323 7.9750 7.9792 8.6836 8.7021 8.9567 8.9923 9.0067 9.0165 9.0236 9.0273 9.1358 9.1558 9.2142 9.2473 9.5487 9.5636 10.1891 10.2706 10.3383 10.3395 10.4333 10.4979 10.6717 10.6937 10.7072 10.7082 10.9054 10.9239 11.1086 11.1127 11.3909 11.3918 11.4486 11.4566 k = 0.0854 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.5211 -0.5207 4.4919 4.4922 6.4026 6.4037 6.4586 6.4598 7.8435 7.8451 7.9825 7.9873 8.6565 8.6755 8.9420 8.9843 9.0062 9.0101 9.0208 9.0245 9.1562 9.1764 9.2343 9.2653 9.5434 9.5615 10.1736 10.2561 10.3406 10.3442 10.4444 10.5082 10.6634 10.6912 10.7023 10.7059 10.9080 10.9299 11.1136 11.1188 11.3663 11.3666 11.4391 11.4484 k = 0.0976 0.5000-0.0000 ( 2074 PWs) bands (ev): -0.5160 -0.5155 4.5099 4.5103 6.3863 6.3875 6.4565 6.4578 7.8578 7.8596 7.9909 7.9964 8.6287 8.6477 8.9278 8.9736 9.0055 9.0062 9.0180 9.0220 9.1766 9.1965 9.2546 9.2830 9.5380 9.5594 10.1590 10.2421 10.3430 10.3491 10.4539 10.5158 10.6533 10.6873 10.6958 10.7029 10.9112 10.9366 11.1196 11.1261 11.3410 11.3415 11.4284 11.4391 k = 0.1098 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.5103 -0.5098 4.5304 4.5308 6.3680 6.3693 6.4543 6.4558 7.8736 7.8756 8.0003 8.0064 8.6004 8.6193 8.9142 8.9616 9.0038 9.0044 9.0153 9.0195 9.1965 9.2159 9.2748 9.3001 9.5325 9.5577 10.1457 10.2292 10.3455 10.3539 10.4615 10.5207 10.6414 10.6812 10.6887 10.6990 10.9148 10.9436 11.1266 11.1346 11.3163 11.3177 11.4168 11.4288 k = 0.1220 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.5041 -0.5035 4.5530 4.5535 6.3481 6.3495 6.4519 6.4536 7.8908 7.8930 8.0102 8.0170 8.5721 8.5905 8.9014 8.9492 9.0020 9.0026 9.0130 9.0169 9.2158 9.2344 9.2949 9.3164 9.5271 9.5565 10.1336 10.2173 10.3479 10.3585 10.4668 10.5226 10.6275 10.6710 10.6819 10.6940 10.9185 10.9507 11.1347 11.1445 11.2935 11.2961 11.4040 11.4175 k = 0.1341 0.5000-0.0000 ( 2068 PWs) bands (ev): -0.4973 -0.4966 4.5780 4.5785 6.3266 6.3281 6.4493 6.4513 7.9093 7.9117 8.0208 8.0282 8.5439 8.5618 8.8893 8.9370 9.0000 9.0005 9.0115 9.0146 9.2343 9.2519 9.3147 9.3317 9.5221 9.5564 10.1230 10.2068 10.3502 10.3629 10.4699 10.5215 10.6113 10.6569 10.6751 10.6880 10.9219 10.9573 11.1439 11.1557 11.2742 11.2782 11.3906 11.4057 k = 0.1463 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.4900 -0.4893 4.6051 4.6056 6.3039 6.3054 6.4465 6.4487 7.9289 7.9316 8.0315 8.0394 8.5161 8.5334 8.8779 8.9250 8.9964 8.9986 9.0107 9.0126 9.2518 9.2683 9.3336 9.3457 9.5178 9.5574 10.1138 10.1976 10.3521 10.3668 10.4705 10.5170 10.5931 10.6394 10.6674 10.6807 10.9246 10.9625 11.1540 11.1682 11.2591 11.2649 11.3763 11.3931 k = 0.1585 0.5000-0.0000 ( 2068 PWs) bands (ev): -0.4822 -0.4814 4.6344 4.6349 6.2799 6.2815 6.4435 6.4460 7.9496 7.9524 8.0423 8.0507 8.4891 8.5056 8.8673 8.9135 8.9921 8.9963 9.0106 9.0114 9.2683 9.2834 9.3515 9.3582 9.5146 9.5599 10.1062 10.1898 10.3536 10.3703 10.4687 10.5089 10.5733 10.6184 10.6586 10.6721 10.9261 10.9659 11.1652 11.1820 11.2493 11.2574 11.3615 11.3803 k = 0.1707 0.5000-0.0000 ( 2068 PWs) bands (ev): -0.4740 -0.4732 4.6658 4.6663 6.2550 6.2566 6.4402 6.4430 7.9711 7.9741 8.0527 8.0617 8.4632 8.4788 8.8573 8.9023 8.9874 8.9931 9.0112 9.0114 9.2836 9.2971 9.3680 9.3691 9.5129 9.5642 10.0999 10.1833 10.3544 10.3729 10.4644 10.4961 10.5530 10.5943 10.6486 10.6623 10.9260 10.9667 11.1770 11.1967 11.2452 11.2561 11.3465 11.3678 k = 0.1829 0.5000-0.0000 ( 2068 PWs) bands (ev): -0.4654 -0.4645 4.6992 4.6997 6.2292 6.2309 6.4367 6.4398 7.9933 7.9964 8.0622 8.0717 8.4388 8.4536 8.8480 8.8915 8.9821 8.9891 9.0122 9.0125 9.2977 9.3096 9.3785 9.3826 9.5132 9.5702 10.0952 10.1782 10.3546 10.3747 10.4575 10.4772 10.5340 10.5673 10.6374 10.6512 10.9242 10.9652 11.1895 11.2119 11.2463 11.2610 11.3318 11.3562 k = 0.1951 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.4564 -0.4556 4.7346 4.7350 6.2028 6.2045 6.4329 6.4364 8.0161 8.0194 8.0702 8.0801 8.4164 8.4303 8.8393 8.8811 8.9765 8.9845 9.0138 9.0146 9.3106 9.3206 9.3864 9.3948 9.5161 9.5779 10.0918 10.1743 10.3539 10.3754 10.4477 10.4521 10.5169 10.5385 10.6250 10.6389 10.9210 10.9614 11.2017 11.2267 11.2521 11.2715 11.3185 11.3466 k = 0.2073 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.4472 -0.4463 4.7718 4.7722 6.1759 6.1776 6.4288 6.4326 8.0392 8.0427 8.0762 8.0863 8.3968 8.4098 8.8311 8.8709 8.9707 8.9795 9.0161 9.0177 9.3225 9.3303 9.3930 9.4044 9.5220 9.5873 10.0896 10.1717 10.3519 10.3748 10.4223 10.4341 10.5013 10.5096 10.6114 10.6254 10.9165 10.9560 11.2120 11.2381 11.2618 11.2867 11.3097 11.3409 k = 0.2195 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.4377 -0.4368 4.8109 4.8112 6.1486 6.1503 6.4243 6.4286 8.0621 8.0656 8.0796 8.0898 8.3806 8.3927 8.8234 8.8611 8.9647 8.9743 9.0190 9.0217 9.3332 9.3388 9.3988 9.4113 9.5308 9.5980 10.0886 10.1701 10.3474 10.3720 10.3904 10.4157 10.4829 10.4863 10.5967 10.6108 10.9110 10.9494 11.2174 11.2411 11.2755 11.3043 11.3121 11.3414 k = 0.2317 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.4280 -0.4271 4.8516 4.8519 6.1211 6.1229 6.4195 6.4242 8.0758 8.0800 8.0923 8.0945 8.3685 8.3797 8.8160 8.8516 8.9586 8.9689 9.0229 9.0267 9.3429 9.3461 9.4037 9.4160 9.5421 9.6098 10.0885 10.1694 10.3344 10.3638 10.3646 10.3937 10.4604 10.4713 10.5809 10.5952 10.9047 10.9419 11.2160 11.2337 11.2932 11.3198 11.3309 11.3491 k = 0.2439 0.5000-0.0000 ( 2078 PWs) bands (ev): -0.4182 -0.4173 4.8940 4.8941 6.0936 6.0954 6.4143 6.4195 8.0709 8.0788 8.1137 8.1155 8.3609 8.3715 8.8092 8.8423 8.9528 8.9637 9.0275 9.0327 9.3517 9.3525 9.4084 9.4191 9.5554 9.6224 10.0894 10.1697 10.3043 10.3438 10.3519 10.3774 10.4422 10.4560 10.5641 10.5785 10.8978 10.9339 11.2084 11.2203 11.3145 11.3390 11.3556 11.3634 k = 0.2561 0.5000-0.0000 ( 2078 PWs) bands (ev): -0.4083 -0.4074 4.9378 4.9378 6.0662 6.0680 6.4087 6.4143 8.0609 8.0687 8.1370 8.1393 8.3577 8.3678 8.8026 8.8333 8.9471 8.9587 9.0331 9.0397 9.3579 9.3596 9.4127 9.4213 9.5699 9.6355 10.0908 10.1706 10.2674 10.3107 10.3451 10.3682 10.4267 10.4404 10.5465 10.5609 10.8903 10.9254 11.1968 11.2045 11.3385 11.3615 11.3827 11.3828 k = 0.2683 0.5000-0.0000 ( 2078 PWs) bands (ev): -0.3984 -0.3974 4.9829 4.9830 6.0391 6.0408 6.4026 6.4088 8.0465 8.0536 8.1605 8.1630 8.3585 8.3682 8.7963 8.8246 8.9418 8.9541 9.0397 9.0477 9.3627 9.3668 9.4168 9.4231 9.5852 9.6490 10.0925 10.1722 10.2294 10.2732 10.3387 10.3597 10.4127 10.4244 10.5280 10.5426 10.8823 10.9164 11.1828 11.1876 11.3644 11.3859 11.4055 11.4116 k = 0.2805 0.5000-0.0000 ( 2078 PWs) bands (ev): -0.3885 -0.3876 5.0291 5.0294 6.0124 6.0141 6.3961 6.4027 8.0285 8.0346 8.1838 8.1863 8.3624 8.3718 8.7902 8.8160 8.9371 8.9500 9.0473 9.0567 9.3670 9.3732 9.4208 9.4248 9.6009 9.6626 10.0939 10.1741 10.1920 10.2346 10.3318 10.3502 10.3996 10.4082 10.5089 10.5236 10.8737 10.9070 11.1674 11.1703 11.3917 11.4119 11.4311 11.4418 k = 0.2927 0.5000-0.0000 ( 2078 PWs) bands (ev): -0.3787 -0.3778 5.0764 5.0768 5.9862 5.9879 6.3890 6.3961 8.0077 8.0127 8.2068 8.2091 8.3686 8.3775 8.7842 8.8076 8.9331 8.9466 9.0559 9.0666 9.3710 9.3789 9.4247 9.4266 9.6167 9.6762 10.0931 10.1578 10.1760 10.1963 10.3243 10.3393 10.3872 10.3918 10.4892 10.5040 10.8646 10.8972 11.1514 11.1530 11.4202 11.4390 11.4588 11.4731 k = 0.3049 0.5000-0.0000 ( 2086 PWs) bands (ev): -0.3690 -0.3681 5.1245 5.1251 5.9607 5.9623 6.3812 6.3889 7.9846 7.9884 8.2291 8.2312 8.3761 8.3846 8.7784 8.7994 8.9298 8.9440 9.0656 9.0775 9.3749 9.3841 9.4283 9.4286 9.6324 9.6896 10.0841 10.1330 10.1561 10.1803 10.3159 10.3272 10.3751 10.3753 10.4689 10.4839 10.8549 10.8869 11.1350 11.1357 11.4495 11.4671 11.4883 11.5052 k = 0.3171 0.5000-0.0000 ( 2084 PWs) bands (ev): -0.3596 -0.3587 5.1733 5.1741 5.9360 5.9376 6.3729 6.3810 7.9600 7.9628 8.2508 8.2527 8.3842 8.3923 8.7727 8.7914 8.9276 8.9424 9.0763 9.0892 9.3787 9.3889 9.4309 9.4319 9.6479 9.7028 10.0606 10.1192 10.1246 10.1830 10.3070 10.3142 10.3589 10.3632 10.4484 10.4635 10.8449 10.8764 11.1187 11.1188 11.4796 11.4961 11.5191 11.5380 k = 0.3293 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.3504 -0.3496 5.2226 5.2236 5.9123 5.9138 6.3640 6.3726 7.9346 7.9362 8.2717 8.2733 8.3925 8.4000 8.7672 8.7837 8.9266 8.9419 9.0880 9.1018 9.3825 9.3933 9.4334 9.4352 9.6631 9.7156 10.0303 10.0833 10.1248 10.1859 10.2975 10.3007 10.3427 10.3514 10.4276 10.4430 10.8344 10.8653 11.1024 11.1026 11.5104 11.5260 11.5512 11.5715 k = 0.3415 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.3416 -0.3408 5.2720 5.2734 5.8896 5.8911 6.3544 6.3633 7.9085 7.9090 8.2916 8.2929 8.4003 8.4072 8.7617 8.7762 8.9268 8.9425 9.1005 9.1150 9.3862 9.3973 9.4359 9.4382 9.6778 9.7279 9.9992 10.0490 10.1278 10.1888 10.2869 10.2875 10.3268 10.3396 10.4067 10.4224 10.8235 10.8538 11.0865 11.0869 11.5419 11.5565 11.5842 11.6053 k = 0.3537 0.5000-0.0000 ( 2084 PWs) bands (ev): -0.3331 -0.3324 5.3214 5.3230 5.8681 5.8696 6.3439 6.3532 7.8818 7.8822 8.3105 8.3114 8.4074 8.4136 8.7564 8.7689 8.9281 8.9442 9.1138 9.1287 9.3900 9.4010 9.4385 9.4411 9.6921 9.7397 9.9694 10.0166 10.1317 10.1916 10.2733 10.2771 10.3114 10.3276 10.3859 10.4020 10.8124 10.8420 11.0713 11.0717 11.5741 11.5878 11.6180 11.6395 k = 0.3659 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.3251 -0.3244 5.3705 5.3724 5.8480 5.8494 6.3327 6.3423 7.8550 7.8562 8.3282 8.3287 8.4137 8.4192 8.7512 8.7620 8.9308 8.9471 9.1279 9.1430 9.3938 9.4045 9.4411 9.4437 9.7059 9.7509 9.9415 9.9862 10.1361 10.1941 10.2601 10.2667 10.2965 10.3156 10.3653 10.3818 10.8013 10.8300 11.0569 11.0574 11.6068 11.6196 11.6523 11.6739 k = 0.3780 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.3176 -0.3169 5.4188 5.4210 5.8292 5.8305 6.3207 6.3305 7.8287 7.8306 8.3446 8.3447 8.4190 8.4238 8.7462 8.7553 8.9345 8.9507 9.1424 9.1574 9.3974 9.4076 9.4435 9.4460 9.7190 9.7613 9.9160 9.9581 10.1407 10.1960 10.2477 10.2562 10.2824 10.3037 10.3454 10.3623 10.7903 10.8180 11.0433 11.0437 11.6401 11.6520 11.6869 11.7083 k = 0.3902 0.5000-0.0000 ( 2080 PWs) bands (ev): -0.3106 -0.3100 5.4661 5.4686 5.8119 5.8132 6.3080 6.3179 7.8035 7.8060 8.3594 8.3597 8.4234 8.4274 8.7414 8.7491 8.9392 8.9552 9.1571 9.1718 9.4008 9.4103 9.4457 9.4479 9.7315 9.7709 9.8931 9.9324 10.1453 10.1970 10.2366 10.2460 10.2691 10.2920 10.3262 10.3436 10.7796 10.8060 11.0307 11.0310 11.6739 11.6850 11.7218 11.7426 k = 0.4024 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.3042 -0.3037 5.5119 5.5145 5.7962 5.7974 6.2948 6.3045 7.7798 7.7826 8.3726 8.3732 8.4270 8.4302 8.7368 8.7432 8.9447 8.9601 9.1719 9.1860 9.4040 9.4127 9.4476 9.4496 9.7433 9.7797 9.8730 9.9090 10.1496 10.1964 10.2275 10.2363 10.2569 10.2806 10.3082 10.3260 10.7695 10.7943 11.0191 11.0194 11.7081 11.7184 11.7566 11.7766 k = 0.4146 0.5000-0.0000 ( 2084 PWs) bands (ev): -0.2985 -0.2980 5.5555 5.5583 5.7822 5.7834 6.2809 6.2904 7.7577 7.7607 8.3841 8.3852 8.4298 8.4322 8.7325 8.7377 8.9507 8.9651 9.1863 9.1995 9.4067 9.4145 9.4491 9.4509 9.7542 9.7873 9.8558 9.8881 10.1536 10.1936 10.2210 10.2273 10.2458 10.2695 10.2918 10.3096 10.7601 10.7830 11.0085 11.0088 11.7427 11.7521 11.7913 11.8101 k = 0.4268 0.5000-0.0000 ( 2084 PWs) bands (ev): -0.2934 -0.2930 5.5964 5.5993 5.7700 5.7711 6.2669 6.2760 7.7378 7.7408 8.3940 8.3955 8.4323 8.4338 8.7287 8.7328 8.9569 8.9700 9.2001 9.2122 9.4092 9.4160 9.4503 9.4519 9.7642 9.7939 9.8415 9.8698 10.1572 10.1886 10.2171 10.2193 10.2359 10.2586 10.2776 10.2949 10.7517 10.7723 10.9993 10.9994 11.7776 11.7862 11.8256 11.8428 k = 0.4390 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.2891 -0.2887 5.6337 5.6365 5.7597 5.7607 6.2533 6.2616 7.7203 7.7232 8.4022 8.4039 8.4345 8.4354 8.7253 8.7286 8.9631 8.9747 9.2131 9.2238 9.4113 9.4170 9.4513 9.4526 9.7730 9.7990 9.8305 9.8542 10.1600 10.1829 10.2127 10.2146 10.2276 10.2479 10.2666 10.2821 10.7446 10.7625 10.9914 10.9915 11.8126 11.8206 11.8591 11.8742 k = 0.4512 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.2854 -0.2851 5.6666 5.6691 5.7513 5.7524 6.2405 6.2477 7.7056 7.7081 8.4084 8.4102 8.4366 8.4369 8.7225 8.7249 8.9688 8.9785 9.2247 9.2337 9.4129 9.4176 9.4519 9.4530 9.7804 9.8025 9.8226 9.8413 10.1620 10.1773 10.2076 10.2124 10.2207 10.2373 10.2586 10.2713 10.7389 10.7538 10.9847 10.9848 11.8472 11.8547 11.8914 11.9036 k = 0.4634 0.5000-0.0000 ( 2072 PWs) bands (ev): -0.2826 -0.2824 5.6936 5.6955 5.7453 5.7464 6.2293 6.2352 7.6940 7.6960 8.4128 8.4145 8.4385 8.4386 8.7202 8.7220 8.9739 8.9815 9.2346 9.2416 9.4143 9.4178 9.4522 9.4531 9.7861 9.8039 9.8181 9.8316 10.1631 10.1725 10.2043 10.2101 10.2155 10.2278 10.2534 10.2627 10.7347 10.7462 10.9795 10.9796 11.8807 11.8881 11.9219 11.9300 k = 0.4756 0.5000-0.0000 ( 2076 PWs) bands (ev): -0.2805 -0.2804 5.7131 5.7139 5.7422 5.7435 6.2206 6.2248 7.6856 7.6870 8.4157 8.4170 8.4401 8.4402 8.7186 8.7197 8.9782 8.9833 9.2423 9.2472 9.4153 9.4176 9.4524 9.4531 9.7902 9.8027 9.8166 9.8252 10.1636 10.1688 10.2026 10.2077 10.2121 10.2199 10.2504 10.2562 10.7322 10.7401 10.9758 10.9758 11.9112 11.9189 11.9494 11.9521 k = 0.4878 0.5000-0.0000 ( 2082 PWs) bands (ev): -0.2793 -0.2792 5.7228 5.7229 5.7431 5.7442 6.2154 6.2176 7.6806 7.6814 8.4174 8.4181 8.4412 8.4414 8.7177 8.7183 8.9812 8.9839 9.2476 9.2501 9.4160 9.4172 9.4525 9.4528 9.7933 9.7997 9.8172 9.8214 10.1640 10.1662 10.2024 10.2054 10.2106 10.2144 10.2492 10.2520 10.7315 10.7355 10.9735 10.9735 11.9352 11.9415 11.9696 11.9714 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -0.2789 -0.2789 5.7249 5.7249 5.7451 5.7451 6.2143 6.2143 7.6792 7.6792 8.4181 8.4181 8.4417 8.4417 8.7175 8.7175 8.9831 8.9831 9.2501 9.2501 9.4165 9.4165 9.4525 9.4525 9.7963 9.7963 9.8188 9.8188 10.1647 10.1647 10.2035 10.2035 10.2112 10.2112 10.2496 10.2496 10.7326 10.7326 10.9727 10.9727 11.9471 11.9471 11.9798 11.9798 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -0.2789 -0.2789 5.7249 5.7249 5.7451 5.7451 6.2143 6.2143 7.6792 7.6792 8.4181 8.4181 8.4417 8.4417 8.7175 8.7175 8.9831 8.9831 9.2501 9.2501 9.4165 9.4165 9.4525 9.4525 9.7963 9.7963 9.8188 9.8188 10.1647 10.1647 10.2035 10.2035 10.2112 10.2112 10.2496 10.2496 10.7326 10.7326 10.9727 10.9727 11.9471 11.9471 11.9798 11.9798 k = 0.4914 0.4914-0.0000 ( 2078 PWs) bands (ev): -0.2793 -0.2792 5.7229 5.7231 5.7429 5.7441 6.2154 6.2176 7.6806 7.6813 8.4174 8.4181 8.4413 8.4414 8.7177 8.7182 8.9812 8.9839 9.2476 9.2501 9.4160 9.4172 9.4526 9.4529 9.7933 9.7997 9.8174 9.8214 10.1640 10.1662 10.2025 10.2053 10.2110 10.2145 10.2493 10.2521 10.7315 10.7355 10.9735 10.9735 11.9327 11.9413 11.9722 11.9733 k = 0.4828 0.4828-0.0000 ( 2078 PWs) bands (ev): -0.2806 -0.2804 5.7151 5.7159 5.7400 5.7417 6.2206 6.2248 7.6856 7.6870 8.4151 8.4163 8.4406 8.4411 8.7185 8.7196 8.9781 8.9834 9.2424 9.2473 9.4146 9.4172 9.4530 9.4532 9.7899 9.8010 9.8186 9.8251 10.1639 10.1684 10.2027 10.2071 10.2136 10.2193 10.2508 10.2561 10.7322 10.7401 10.9758 10.9758 11.8974 11.9116 11.9678 11.9679 k = 0.4741 0.4741-0.0000 ( 2072 PWs) bands (ev): -0.2826 -0.2824 5.6995 5.7013 5.7391 5.7406 6.2293 6.2353 7.6940 7.6960 8.4100 8.4114 8.4410 8.4421 8.7200 8.7217 8.9740 8.9820 9.2349 9.2421 9.4117 9.4161 9.4544 9.4545 9.7850 9.7976 9.8257 9.8311 10.1639 10.1711 10.2044 10.2090 10.2191 10.2259 10.2544 10.2619 10.7347 10.7464 10.9795 10.9795 11.8531 11.8691 11.9674 11.9679 k = 0.4655 0.4655-0.0000 ( 2072 PWs) bands (ev): -0.2855 -0.2852 5.6775 5.6801 5.7398 5.7412 6.2407 6.2480 7.7057 7.7082 8.4012 8.4025 8.4434 8.4453 8.7218 8.7242 8.9693 8.9799 9.2257 9.2351 9.4064 9.4129 9.4567 9.4575 9.7781 9.7904 9.8373 9.8401 10.1637 10.1741 10.2076 10.2117 10.2266 10.2336 10.2608 10.2698 10.7389 10.7542 10.9847 10.9848 11.8057 11.8227 11.9684 11.9695 k = 0.4569 0.4569-0.0000 ( 2076 PWs) bands (ev): -0.2893 -0.2889 5.6508 5.6539 5.7414 5.7428 6.2536 6.2620 7.7204 7.7233 8.3886 8.3899 8.4477 8.4505 8.7236 8.7268 8.9644 8.9778 9.2151 9.2267 9.3989 9.4073 9.4603 9.4619 9.7689 9.7810 9.8521 9.8522 10.1631 10.1772 10.2123 10.2153 10.2358 10.2420 10.2704 10.2799 10.7448 10.7635 10.9913 10.9914 11.7573 11.7749 11.9702 11.9719 k = 0.4483 0.4483-0.0000 ( 2082 PWs) bands (ev): -0.2938 -0.2934 5.6208 5.6241 5.7436 5.7451 6.2674 6.2766 7.7380 7.7410 8.3726 8.3740 8.4536 8.4572 8.7251 8.7291 8.9600 8.9760 9.2039 9.2176 9.3894 9.3996 9.4647 9.4670 9.7578 9.7698 9.8672 9.8697 10.1620 10.1802 10.2183 10.2196 10.2463 10.2507 10.2835 10.2925 10.7522 10.7741 10.9991 10.9993 11.7087 11.7269 11.9727 11.9750 k = 0.4397 0.4397-0.0000 ( 2082 PWs) bands (ev): -0.2992 -0.2988 5.5885 5.5918 5.7464 5.7480 6.2815 6.2911 7.7579 7.7609 8.3537 8.3552 8.4610 8.4654 8.7258 8.7305 8.9568 8.9754 9.1924 9.2081 9.3785 9.3905 9.4695 9.4725 9.7451 9.7573 9.8847 9.8897 10.1609 10.1832 10.2250 10.2255 10.2577 10.2599 10.2996 10.3077 10.7612 10.7861 11.0083 11.0085 11.6604 11.6791 11.9759 11.9787 k = 0.4310 0.4310-0.0000 ( 2078 PWs) bands (ev): -0.3055 -0.3050 5.5546 5.5578 5.7496 5.7513 6.2952 6.3051 7.7799 7.7827 8.3322 8.3339 8.4694 8.4747 8.7252 8.7307 8.9554 8.9765 9.1810 9.1987 9.3666 9.3804 9.4742 9.4779 9.7310 9.7436 9.9046 9.9119 10.1598 10.1863 10.2313 10.2337 10.2698 10.2699 10.3183 10.3253 10.7717 10.7992 11.0186 11.0190 11.6125 11.6317 11.9796 11.9829 k = 0.4224 0.4224-0.0000 ( 2078 PWs) bands (ev): -0.3127 -0.3121 5.5199 5.5229 5.7532 5.7550 6.3081 6.3180 7.8033 7.8056 8.3084 8.3104 8.4787 8.4848 8.7230 8.7290 8.9562 8.9796 9.1700 9.1897 9.3542 9.3698 9.4787 9.4830 9.7157 9.7289 9.9264 9.9361 10.1588 10.1894 10.2386 10.2429 10.2805 10.2827 10.3391 10.3450 10.7833 10.8132 11.0300 11.0305 11.5653 11.5850 11.9839 11.9876 k = 0.4138 0.4138-0.0000 ( 2078 PWs) bands (ev): -0.3207 -0.3200 5.4848 5.4875 5.7571 5.7590 6.3200 6.3298 7.8274 7.8290 8.2831 8.2853 8.4887 8.4956 8.7189 8.7252 8.9596 8.9849 9.1599 9.1814 9.3416 9.3590 9.4826 9.4877 9.6995 9.7134 9.9501 9.9620 10.1582 10.1926 10.2470 10.2529 10.2921 10.2962 10.3615 10.3664 10.7960 10.8281 11.0423 11.0430 11.5188 11.5390 11.9887 11.9928 k = 0.4052 0.4052-0.0000 ( 2087 PWs) bands (ev): -0.3296 -0.3289 5.4499 5.4523 5.7613 5.7633 6.3306 6.3401 7.8513 7.8519 8.2568 8.2595 8.4990 8.5068 8.7126 8.7190 8.9652 8.9923 9.1508 9.1742 9.3294 9.3486 9.4859 9.4917 9.6826 9.6973 9.9752 9.9895 10.1580 10.1960 10.2563 10.2637 10.3045 10.3103 10.3853 10.3894 10.8098 10.8436 11.0555 11.0564 11.4732 11.4939 11.9940 11.9984 k = 0.3966 0.3966-0.0000 ( 2087 PWs) bands (ev): -0.3394 -0.3386 5.4155 5.4177 5.7658 5.7679 6.3398 6.3491 7.8730 7.8736 8.2312 8.2343 8.5096 8.5181 8.7043 8.7106 8.9730 9.0013 9.1438 9.1688 9.3178 9.3388 9.4888 9.4954 9.6650 9.6807 10.0018 10.0185 10.1586 10.1997 10.2668 10.2754 10.3178 10.3252 10.4102 10.4136 10.8243 10.8598 11.0695 11.0706 11.4285 11.4498 11.9999 12.0045 k = 0.3879 0.3879-0.0000 ( 2089 PWs) bands (ev): -0.3501 -0.3493 5.3820 5.3839 5.7704 5.7726 6.3477 6.3564 7.8905 7.8924 8.2079 8.2116 8.5200 8.5293 8.6941 8.7002 8.9819 9.0108 9.1397 9.1657 9.3072 9.3302 9.4912 9.4985 9.6471 9.6638 10.0296 10.0487 10.1598 10.2040 10.2782 10.2879 10.3320 10.3409 10.4361 10.4388 10.8396 10.8765 11.0842 11.0856 11.3847 11.4067 12.0063 12.0111 k = 0.3793 0.3793-0.0000 ( 2089 PWs) bands (ev): -0.3616 -0.3608 5.3496 5.3513 5.7753 5.7775 6.3541 6.3623 7.9016 7.9049 8.1898 8.1939 8.5299 8.5399 8.6822 8.6882 8.9907 9.0191 9.1399 9.1659 9.2982 9.3231 9.4931 9.5013 9.6289 9.6468 10.0585 10.0803 10.1620 10.2089 10.2906 10.3012 10.3469 10.3574 10.4628 10.4649 10.8555 10.8935 11.0995 11.1012 11.3421 11.3648 12.0132 12.0180 k = 0.3707 0.3707-0.0000 ( 2081 PWs) bands (ev): -0.3741 -0.3733 5.3188 5.3202 5.7802 5.7825 6.3589 6.3665 7.9034 7.9078 8.1800 8.1841 8.5390 8.5495 8.6689 8.6750 8.9981 9.0243 9.1462 9.1703 9.2911 9.3179 9.4948 9.5038 9.6108 9.6300 10.0884 10.1129 10.1652 10.2146 10.3040 10.3155 10.3628 10.3747 10.4905 10.4918 10.8719 10.9108 11.1154 11.1175 11.3006 11.3242 12.0206 12.0251 k = 0.3621 0.3621-0.0000 ( 2077 PWs) bands (ev): -0.3874 -0.3866 5.2895 5.2907 5.7852 5.7876 6.3622 6.3691 7.8939 7.8988 8.1808 8.1842 8.5470 8.5579 8.6545 8.6609 9.0029 9.0253 9.1591 9.1798 9.2862 9.3148 9.4962 9.5061 9.5930 9.6135 10.1189 10.1462 10.1696 10.2212 10.3183 10.3304 10.3792 10.3925 10.5184 10.5191 10.8886 10.9282 11.1318 11.1343 11.2604 11.2848 12.0285 12.0323 k = 0.3534 0.3534-0.0000 ( 2071 PWs) bands (ev): -0.4017 -0.4008 5.2622 5.2632 5.7902 5.7926 6.3639 6.3702 7.8736 7.8785 8.1918 8.1938 8.5535 8.5643 8.6394 8.6462 9.0045 9.0224 9.1783 9.1946 9.2836 9.3140 9.4976 9.5085 9.5761 9.5979 10.1496 10.1721 10.1832 10.2291 10.3334 10.3460 10.3962 10.4110 10.5468 10.5468 10.9055 10.9457 11.1485 11.1513 11.2216 11.2469 12.0368 12.0388 k = 0.3448 0.3448-0.0000 ( 2067 PWs) bands (ev): -0.4168 -0.4159 5.2369 5.2376 5.7952 5.7977 6.3641 6.3697 7.8444 7.8489 8.2106 8.2109 8.5581 8.5685 8.6237 8.6314 9.0028 9.0163 9.2024 9.2141 9.2838 9.3154 9.4991 9.5109 9.5604 9.5835 10.1795 10.1800 10.2169 10.2387 10.3494 10.3624 10.4138 10.4300 10.5749 10.5754 10.9225 10.9631 11.1656 11.1682 11.1848 11.2106 12.0430 12.0456 k = 0.3362 0.3362-0.0000 ( 2071 PWs) bands (ev): -0.4327 -0.4319 5.2137 5.2142 5.8001 5.8026 6.3627 6.3676 7.8088 7.8129 8.2329 8.2346 8.5606 8.5699 8.6076 8.6169 8.9983 9.0082 9.2300 9.2370 9.2867 9.3184 9.5006 9.5136 9.5469 9.5710 10.1869 10.2087 10.2512 10.2523 10.3661 10.3794 10.4319 10.4495 10.6031 10.6043 10.9395 10.9804 11.1476 11.1755 11.1832 11.1871 12.0409 12.0521 k = 0.3276 0.3276-0.0000 ( 2061 PWs) bands (ev): -0.4495 -0.4487 5.1928 5.1932 5.8050 5.8075 6.3598 6.3641 7.7687 7.7724 8.2581 8.2616 8.5609 8.5679 8.5917 8.6034 8.9920 8.9989 9.2600 9.2604 9.2940 9.3225 9.5026 9.5169 9.5371 9.5615 10.1954 10.2330 10.2694 10.2880 10.3838 10.3973 10.4506 10.4695 10.6315 10.6335 10.9567 10.9979 11.1136 11.1430 11.2005 11.2050 12.0322 12.0389 k = 0.3190 0.3190-0.0000 ( 2061 PWs) bands (ev): -0.4670 -0.4662 5.1743 5.1745 5.8097 5.8123 6.3554 6.3590 7.7255 7.7289 8.2848 8.2903 8.5588 8.5619 8.5758 8.5914 8.9841 8.9887 9.2771 9.2913 9.3107 9.3261 9.5051 9.5208 9.5329 9.5563 10.2049 10.2512 10.2945 10.3238 10.4023 10.4158 10.4697 10.4899 10.6601 10.6627 10.9734 11.0148 11.0813 11.1122 11.2180 11.2230 12.0196 12.0245 k = 0.3103 0.3103-0.0000 ( 2069 PWs) bands (ev): -0.4853 -0.4845 5.1582 5.1583 5.8143 5.8168 6.3494 6.3525 7.6801 7.6832 8.3123 8.3196 8.5522 8.5541 8.5605 8.5808 8.9753 8.9780 9.2843 9.3219 9.3281 9.3371 9.5091 9.5254 9.5357 9.5571 10.2154 10.2661 10.3236 10.3594 10.4214 10.4348 10.4893 10.5104 10.6886 10.6919 10.9895 11.0312 11.0509 11.0837 11.2356 11.2411 12.0046 12.0087 k = 0.3017 0.3017-0.0000 ( 2069 PWs) bands (ev): -0.5043 -0.5036 5.1446 5.1446 5.8186 5.8212 6.3421 6.3445 7.6331 7.6359 8.3398 8.3488 8.5403 8.5438 8.5492 8.5707 8.9661 8.9673 9.2863 9.3246 9.3527 9.3664 9.5177 9.5322 9.5460 9.5652 10.2271 10.2803 10.3541 10.3945 10.4415 10.4546 10.5093 10.5312 10.7171 10.7211 11.0045 11.0222 11.0482 11.0587 11.2533 11.2593 11.9878 11.9915 k = 0.2931 0.2931-0.0000 ( 2069 PWs) bands (ev): -0.5240 -0.5233 5.1334 5.1335 5.8228 5.8253 6.3332 6.3351 7.5848 7.5875 8.3669 8.3772 8.5274 8.5299 8.5403 8.5599 8.9568 8.9569 9.2843 9.3179 9.3787 9.3943 9.5330 9.5436 9.5633 9.5804 10.2400 10.2949 10.3848 10.4288 10.4624 10.4752 10.5299 10.5519 10.7455 10.7503 10.9968 11.0138 11.0418 11.0642 11.2708 11.2772 11.9694 11.9728 k = 0.2845 0.2845-0.0000 ( 2073 PWs) bands (ev): -0.5443 -0.5436 5.1248 5.1250 5.8267 5.8292 6.3230 6.3243 7.5357 7.5382 8.3929 8.4038 8.5144 8.5171 8.5299 8.5481 8.9468 8.9480 9.2785 9.3072 9.3990 9.4175 9.5567 9.5624 9.5878 9.6026 10.2538 10.3100 10.4152 10.4616 10.4840 10.4966 10.5508 10.5724 10.7737 10.7792 10.9740 11.0047 11.0459 11.0799 11.2883 11.2952 11.9492 11.9527 k = 0.2759 0.2759-0.0000 ( 2067 PWs) bands (ev): -0.5651 -0.5644 5.1189 5.1191 5.8303 5.8328 6.3115 6.3124 7.4861 7.4884 8.4171 8.4270 8.5021 8.5069 8.5182 8.5352 8.9378 8.9399 9.2695 9.2936 9.4133 9.4344 9.5886 9.5899 9.6186 9.6312 10.2688 10.3259 10.4450 10.4921 10.5065 10.5195 10.5723 10.5925 10.8017 10.8079 10.9546 10.9893 11.0592 11.0953 11.3056 11.3129 11.9274 11.9310 k = 0.2672 0.2672-0.0000 ( 2067 PWs) bands (ev): -0.5864 -0.5857 5.1154 5.1157 5.8337 5.8362 6.2987 6.2991 7.4359 7.4380 8.4377 8.4426 8.4918 8.5015 8.5071 8.5218 8.9298 8.9326 9.2578 9.2778 9.4223 9.4455 9.6255 9.6271 9.6547 9.6652 10.2849 10.3427 10.4740 10.5193 10.5297 10.5443 10.5942 10.6119 10.8294 10.8361 10.9388 10.9760 11.0738 11.1102 11.3228 11.3304 11.9040 11.9078 k = 0.2586 0.2586-0.0000 ( 2067 PWs) bands (ev): -0.6081 -0.6075 5.1146 5.1149 5.8368 5.8392 6.2847 6.2848 7.3854 7.3874 8.4455 8.4493 8.4869 8.4898 8.5097 8.5125 8.9232 8.9266 9.2441 9.2608 9.4279 9.4523 9.6671 9.6707 9.6951 9.7038 10.3019 10.3603 10.5023 10.5426 10.5531 10.5709 10.6167 10.6305 10.8567 10.8637 10.9277 10.9663 11.0884 11.1248 11.3397 11.3477 11.8789 11.8830 k = 0.2500 0.2500-0.0000 ( 2063 PWs) bands (ev): -0.6301 -0.6296 5.1162 5.1166 5.8397 5.8421 6.2693 6.2696 7.3347 7.3366 8.4390 8.4467 8.4749 8.4821 8.5097 8.5283 8.9182 8.9221 9.2290 9.2429 9.4311 9.4564 9.7130 9.7179 9.7389 9.7461 10.3200 10.3787 10.5300 10.5628 10.5763 10.5980 10.6400 10.6485 10.8836 10.8894 10.9226 10.9609 11.1028 11.1390 11.3564 11.3646 11.8522 11.8567 k = 0.2414 0.2414-0.0000 ( 2067 PWs) bands (ev): -0.6525 -0.6519 5.1203 5.1207 5.8423 5.8445 6.2528 6.2535 7.2839 7.2856 8.4285 8.4369 8.4591 8.4683 8.5236 8.5465 8.9150 8.9190 9.2127 9.2244 9.4329 9.4588 9.7620 9.7678 9.7854 9.7914 10.3391 10.3980 10.5570 10.5800 10.5981 10.6246 10.6645 10.6667 10.9073 10.9100 10.9300 10.9601 11.1168 11.1528 11.3727 11.3811 11.8239 11.8288 k = 0.2328 0.2328-0.0000 ( 2075 PWs) bands (ev): -0.6750 -0.6745 5.1268 5.1272 5.8445 5.8467 6.2354 6.2364 7.2330 7.2347 8.4166 8.4249 8.4427 8.4520 8.5403 8.5645 8.9136 8.9175 9.1959 9.2057 9.4338 9.4602 9.8132 9.8197 9.8338 9.8389 10.3591 10.4180 10.5835 10.5940 10.6170 10.6503 10.6865 10.6906 10.9150 10.9356 10.9520 10.9640 11.1305 11.1662 11.3886 11.3971 11.7940 11.7995 k = 0.2241 0.2241-0.0000 ( 2071 PWs) bands (ev): -0.6976 -0.6971 5.1357 5.1361 5.8465 5.8486 6.2173 6.2185 7.1823 7.1838 8.4041 8.4122 8.4261 8.4351 8.5571 8.5814 8.9141 8.9176 9.1788 9.1871 9.4343 9.4611 9.8661 9.8732 9.8838 9.8880 10.3800 10.4388 10.6047 10.6096 10.6321 10.6755 10.7097 10.7188 10.9237 10.9599 10.9729 10.9773 11.1438 11.1792 11.4042 11.4128 11.7629 11.7691 k = 0.2155 0.2155-0.0000 ( 2077 PWs) bands (ev): -0.7202 -0.7198 5.1468 5.1472 5.8482 5.8502 6.1985 6.1999 7.1316 7.1330 8.3913 8.3990 8.4094 8.4179 8.5730 8.5970 8.9161 8.9189 9.1616 9.1686 9.4345 9.4614 9.9202 9.9275 9.9348 9.9381 10.4019 10.4602 10.6121 10.6332 10.6453 10.7003 10.7366 10.7491 10.9356 10.9790 10.9898 11.0028 11.1568 11.1919 11.4194 11.4279 11.7305 11.7375 k = 0.2069 0.2069-0.0000 ( 2077 PWs) bands (ev): -0.7428 -0.7424 5.1602 5.1606 5.8496 5.8516 6.1792 6.1807 7.0811 7.0824 8.3782 8.3855 8.3926 8.4006 8.5884 8.6115 8.9194 8.9214 9.1443 9.1503 9.4350 9.4619 9.9747 9.9811 9.9873 9.9886 10.4246 10.4822 10.6170 10.6456 10.6666 10.7256 10.7673 10.7818 10.9504 10.9946 11.0124 11.0280 11.1694 11.2042 11.4341 11.4424 11.6971 11.7051 k = 0.1983 0.1983-0.0000 ( 2077 PWs) bands (ev): -0.7652 -0.7648 5.1756 5.1761 5.8508 5.8527 6.1594 6.1611 7.0307 7.0320 8.3649 8.3717 8.3758 8.3835 8.6032 8.6251 8.9237 8.9246 9.1272 9.1323 9.4358 9.4625 10.0288 10.0323 10.0395 10.0419 10.4481 10.5047 10.6203 10.6516 10.6928 10.7514 10.8011 10.8166 10.9671 11.0111 11.0355 11.0526 11.1816 11.2161 11.4483 11.4561 11.6631 11.6723 k = 0.1897 0.1897-0.0000 ( 2069 PWs) bands (ev): -0.7873 -0.7870 5.1932 5.1936 5.8517 5.8536 6.1394 6.1411 6.9806 6.9818 8.3515 8.3576 8.3594 8.3667 8.6178 8.6381 8.9282 8.9283 9.1105 9.1148 9.4371 9.4634 10.0807 10.0815 10.0915 10.0975 10.4725 10.5275 10.6227 10.6562 10.7203 10.7781 10.8378 10.8538 10.9849 11.0286 11.0581 11.0765 11.1935 11.2278 11.4618 11.4691 11.6288 11.6396 k = 0.1810 0.1810-0.0000 ( 2069 PWs) bands (ev): -0.8092 -0.8089 5.2127 5.2131 5.8524 5.8542 6.1191 6.1210 6.9307 6.9318 8.3379 8.3432 8.3434 8.3502 8.6322 8.6508 8.9318 8.9330 9.0940 9.0978 9.4391 9.4647 10.1288 10.1291 10.1447 10.1526 10.4976 10.5503 10.6249 10.6608 10.7485 10.8057 10.8768 10.8929 11.0028 11.0467 11.0800 11.0996 11.2050 11.2391 11.4742 11.4806 11.5949 11.6076 k = 0.1724 0.1724-0.0000 ( 2063 PWs) bands (ev): -0.8306 -0.8304 5.2341 5.2345 5.8530 5.8547 6.0989 6.1008 6.8811 6.8821 8.3244 8.3275 8.3290 8.3344 8.6467 8.6635 8.9351 8.9372 9.0780 9.0812 9.4416 9.4663 10.1738 10.1745 10.1978 10.2067 10.5235 10.5730 10.6274 10.6663 10.7777 10.8345 10.9179 10.9340 11.0204 11.0651 11.1012 11.1221 11.2163 11.2504 11.4848 11.4896 11.5628 11.5782 k = 0.1638 0.1638-0.0000 ( 2063 PWs) bands (ev): -0.8516 -0.8514 5.2572 5.2576 5.8533 5.8549 6.0787 6.0806 6.8317 6.8327 8.3105 8.3123 8.3144 8.3190 8.6615 8.6764 8.9378 8.9408 9.0624 9.0652 9.4450 9.4684 10.2163 10.2170 10.2493 10.2587 10.5497 10.5950 10.6311 10.6739 10.8079 10.8647 10.9607 10.9766 11.0369 11.0832 11.1214 11.1434 11.2273 11.2615 11.4890 11.4923 11.5372 11.5555 k = 0.1552 0.1552-0.0000 ( 2059 PWs) bands (ev): -0.8720 -0.8718 5.2820 5.2824 5.8534 5.8549 6.0587 6.0606 6.7827 6.7836 8.2963 8.2982 8.2998 8.3044 8.6767 8.6897 8.9399 8.9434 9.0474 9.0499 9.4490 9.4710 10.2561 10.2565 10.2982 10.3078 10.5764 10.6161 10.6364 10.6843 10.8392 10.8963 11.0041 11.0195 11.0530 11.1013 11.1407 11.1637 11.2383 11.2727 11.4763 11.4824 11.5297 11.5464 k = 0.1466 0.1466-0.0000 ( 2055 PWs) bands (ev): -0.8918 -0.8917 5.3084 5.3088 5.8534 5.8548 6.0390 6.0409 6.7340 6.7348 8.2821 8.2847 8.2854 8.2902 8.6922 8.7035 8.9412 8.9451 9.0330 9.0352 9.4537 9.4741 10.2929 10.2930 10.3437 10.3530 10.6033 10.6361 10.6438 10.6978 10.8718 10.9294 11.0458 11.0536 11.0766 11.1206 11.1589 11.1828 11.2494 11.2844 11.4521 11.4626 11.5355 11.5491 k = 0.1379 0.1379-0.0000 ( 2055 PWs) bands (ev): -0.9109 -0.9108 5.3363 5.3367 5.8532 5.8545 6.0198 6.0217 6.6855 6.6863 8.2684 8.2715 8.2717 8.2766 8.7082 8.7177 8.9415 8.9456 9.0192 9.0212 9.4588 9.4774 10.3264 10.3267 10.3846 10.3932 10.6301 10.6539 10.6553 10.7142 10.9055 10.9635 11.0678 11.0807 11.1173 11.1447 11.1762 11.2007 11.2609 11.2968 11.4277 11.4411 11.5448 11.5564 k = 0.1293 0.1293-0.0000 ( 2053 PWs) bands (ev): -0.9292 -0.9291 5.3656 5.3660 5.8529 5.8542 6.0012 6.0030 6.6374 6.6381 8.2552 8.2582 8.2590 8.2633 8.7245 8.7324 8.9410 8.9451 9.0061 9.0079 9.4643 9.4810 10.3569 10.3575 10.4201 10.4278 10.6565 10.6670 10.6747 10.7330 10.9395 10.9974 11.0763 11.1035 11.1606 11.1773 11.1926 11.2174 11.2736 11.3106 11.4069 11.4221 11.5546 11.5649 k = 0.1207 0.1207-0.0000 ( 2057 PWs) bands (ev): -0.9466 -0.9465 5.3962 5.3965 5.8525 5.8536 5.9832 5.9850 6.5897 6.5903 8.2427 8.2455 8.2468 8.2506 8.7412 8.7475 8.9397 8.9437 8.9937 8.9953 9.4700 9.4847 10.3845 10.3854 10.4497 10.4564 10.6821 10.6835 10.6948 10.7530 10.9722 11.0261 11.0863 11.1167 11.2011 11.2076 11.2138 11.2329 11.2894 11.3270 11.3919 11.4075 11.5645 11.5738 k = 0.1121 0.1121-0.0000 ( 2057 PWs) bands (ev): -0.9632 -0.9631 5.4280 5.4283 5.8520 5.8531 5.9661 5.9677 6.5423 6.5429 8.2310 8.2335 8.2351 8.2385 8.7580 8.7630 8.9376 8.9414 8.9821 8.9836 9.4757 9.4884 10.4095 10.4107 10.4735 10.4792 10.7022 10.7076 10.7159 10.7733 11.0000 11.0395 11.1078 11.1274 11.2219 11.2353 11.2449 11.2484 11.3119 11.3470 11.3843 11.3987 11.5741 11.5825 k = 0.1034 0.1034-0.0000 ( 2055 PWs) bands (ev): -0.9787 -0.9786 5.4609 5.4612 5.8515 5.8525 5.9498 5.9514 6.4953 6.4958 8.2199 8.2222 8.2240 8.2270 8.7749 8.7786 8.9350 8.9384 8.9713 8.9727 9.4812 9.4919 10.4321 10.4335 10.4921 10.4969 10.7234 10.7318 10.7375 10.7935 11.0173 11.0371 11.1407 11.1426 11.2352 11.2565 11.2663 11.2692 11.3408 11.3689 11.3863 11.3990 11.5835 11.5911 k = 0.0948 0.0948-0.0000 ( 2055 PWs) bands (ev): -0.9932 -0.9932 5.4948 5.4951 5.8509 5.8518 5.9345 5.9360 6.4487 6.4492 8.2097 8.2118 8.2136 8.2162 8.7917 8.7943 8.9318 8.9348 8.9613 8.9626 9.4863 9.4952 10.4523 10.4539 10.5064 10.5105 10.7454 10.7548 10.7588 10.8129 11.0209 11.0266 11.1659 11.1764 11.2477 11.2700 11.2807 11.2902 11.3661 11.3831 11.4038 11.4167 11.5926 11.5994 k = 0.0862 0.0862-0.0000 ( 2057 PWs) bands (ev): -1.0067 -1.0066 5.5296 5.5299 5.8503 5.8511 5.9203 5.9217 6.4026 6.4030 8.2002 8.2021 8.2038 8.2061 8.8082 8.8098 8.9284 8.9309 8.9521 8.9535 9.4910 9.4981 10.4705 10.4721 10.5174 10.5210 10.7673 10.7766 10.7791 10.8312 11.0121 11.0138 11.1940 11.2093 11.2593 11.2825 11.2916 11.3071 11.3846 11.3937 11.4349 11.4461 11.6016 11.6076 k = 0.0776 0.0776-0.0000 ( 2061 PWs) bands (ev): -1.0190 -1.0189 5.5652 5.5655 5.8496 5.8504 5.9073 5.9085 6.3570 6.3573 8.1917 8.1934 8.1947 8.1967 8.8241 8.8249 8.9247 8.9267 8.9439 8.9453 9.4951 9.5006 10.4865 10.4882 10.5259 10.5290 10.7881 10.7972 10.7982 10.8481 10.9956 11.0008 11.2217 11.2362 11.2704 11.2948 11.3007 11.3204 11.4050 11.4096 11.4684 11.4770 11.6105 11.6157 k = 0.0690 0.0690-0.0000 ( 2071 PWs) bands (ev): -1.0301 -1.0301 5.6014 5.6017 5.8489 5.8495 5.8955 5.8966 6.3119 6.3122 8.1839 8.1854 8.1864 8.1881 8.8393 8.8395 8.9208 8.9224 8.9366 8.9379 9.4985 9.5026 10.5007 10.5023 10.5326 10.5352 10.8072 10.8153 10.8166 10.8633 10.9786 10.9852 11.2453 11.2561 11.2810 11.3062 11.3085 11.3303 11.4300 11.4329 11.4995 11.5056 11.6195 11.6238 k = 0.0603 0.0603-0.0000 ( 2071 PWs) bands (ev): -1.0400 -1.0400 5.6382 5.6384 5.8481 5.8487 5.8851 5.8861 6.2675 6.2678 8.1771 8.1784 8.1791 8.1806 8.8532 8.8535 8.9171 8.9182 8.9303 8.9317 9.5013 9.5042 10.5130 10.5145 10.5380 10.5401 10.8241 10.8305 10.8348 10.8769 10.9622 10.9693 11.2633 11.2701 11.2916 11.3154 11.3163 11.3372 11.4592 11.4620 11.5267 11.5310 11.6290 11.6323 k = 0.0517 0.0517-0.0000 ( 2083 PWs) bands (ev): -1.0487 -1.0487 5.6751 5.6753 5.8472 5.8477 5.8762 5.8770 6.2239 6.2241 8.1710 8.1721 8.1726 8.1738 8.8658 8.8663 8.9135 8.9142 8.9250 8.9263 9.5035 9.5053 10.5236 10.5249 10.5422 10.5439 10.8384 10.8434 10.8516 10.8884 10.9471 10.9542 11.2762 11.2800 11.3018 11.3211 11.3245 11.3417 11.4901 11.4933 11.5490 11.5521 11.6389 11.6413 k = 0.0431 0.0431-0.0000 ( 2087 PWs) bands (ev): -1.0561 -1.0561 5.7120 5.7122 5.8461 5.8466 5.8688 5.8695 6.1815 6.1817 8.1659 8.1668 8.1672 8.1682 8.8769 8.8776 8.9101 8.9105 8.9208 8.9220 9.5050 9.5062 10.5325 10.5336 10.5455 10.5469 10.8503 10.8538 10.8667 10.8979 10.9339 10.9408 11.2855 11.2875 11.3113 11.3263 11.3308 11.3445 11.5202 11.5236 11.5664 11.5687 11.6495 11.6510 k = 0.0345 0.0345-0.0000 ( 2091 PWs) bands (ev): -1.0622 -1.0622 5.7481 5.7483 5.8449 5.8453 5.8633 5.8638 6.1408 6.1409 8.1618 8.1625 8.1627 8.1635 8.8863 8.8869 8.9071 8.9074 8.9178 8.9187 9.5061 9.5067 10.5397 10.5406 10.5482 10.5492 10.8594 10.8616 10.8800 10.9051 10.9236 10.9300 11.2923 11.2932 11.3196 11.3308 11.3356 11.3460 11.5472 11.5504 11.5793 11.5811 11.6603 11.6611 k = 0.0259 0.0259-0.0000 ( 2103 PWs) bands (ev): -1.0670 -1.0670 5.7825 5.7826 5.8434 5.8437 5.8597 5.8600 6.1026 6.1026 8.1585 8.1590 8.1590 8.1596 8.8934 8.8939 8.9046 8.9047 8.9159 8.9165 9.5067 9.5070 10.5453 10.5460 10.5501 10.5508 10.8656 10.8666 10.8911 10.9101 10.9163 10.9219 11.2970 11.2974 11.3265 11.3344 11.3387 11.3462 11.5692 11.5718 11.5883 11.5896 11.6705 11.6708 k = 0.0172 0.0172-0.0000 ( 2103 PWs) bands (ev): -1.0704 -1.0704 5.8128 5.8129 5.8420 5.8422 5.8582 5.8583 6.0689 6.0690 8.1562 8.1565 8.1566 8.1569 8.8982 8.8984 8.9028 8.9028 8.9153 8.9156 9.5071 9.5072 10.5493 10.5498 10.5515 10.5519 10.8691 10.8694 10.9001 10.9123 10.9126 10.9167 11.3003 11.3004 11.3324 11.3374 11.3406 11.3454 11.5854 11.5873 11.5943 11.5952 11.6791 11.6792 k = 0.0086 0.0086-0.0000 ( 2103 PWs) bands (ev): -1.0724 -1.0724 5.8340 5.8340 5.8410 5.8411 5.8594 5.8595 6.0439 6.0439 8.1549 8.1551 8.1551 8.1552 8.9006 8.9006 8.9016 8.9017 8.9155 8.9155 9.5073 9.5073 10.5518 10.5520 10.5523 10.5526 10.8704 10.8704 10.9069 10.9110 10.9126 10.9140 11.3022 11.3023 11.3372 11.3396 11.3413 11.3437 11.5954 11.5963 11.5977 11.5982 11.6849 11.6849 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -1.0731 -1.0731 5.8407 5.8407 5.8407 5.8407 5.8616 5.8616 6.0342 6.0342 8.1546 8.1546 8.1546 8.1546 8.9013 8.9013 8.9013 8.9013 8.9157 8.9157 9.5073 9.5073 10.5527 10.5527 10.5527 10.5527 10.8707 10.8707 10.9114 10.9114 10.9114 10.9114 11.3029 11.3029 11.3409 11.3409 11.3409 11.3409 11.5990 11.5990 11.5990 11.5990 11.6870 11.6870 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -1.0731 -1.0731 5.8407 5.8407 5.8407 5.8407 5.8616 5.8616 6.0342 6.0342 8.1546 8.1546 8.1546 8.1546 8.9013 8.9013 8.9013 8.9013 8.9157 8.9157 9.5073 9.5073 10.5527 10.5527 10.5527 10.5527 10.8707 10.8707 10.9114 10.9114 10.9114 10.9114 11.3029 11.3029 11.3409 11.3409 11.3409 11.3409 11.5990 11.5990 11.5990 11.5990 11.6870 11.6870 k = 0.0070 0.0070 0.0070 ( 2103 PWs) bands (ev): -1.0724 -1.0724 5.8341 5.8341 5.8409 5.8410 5.8594 5.8594 6.0439 6.0439 8.1549 8.1551 8.1551 8.1552 8.9006 8.9006 8.9017 8.9017 8.9155 8.9155 9.5073 9.5073 10.5520 10.5522 10.5522 10.5523 10.8704 10.8704 10.9067 10.9120 10.9120 10.9138 11.3023 11.3023 11.3371 11.3404 11.3404 11.3438 11.5957 11.5968 11.5976 11.5976 11.6849 11.6849 k = 0.0141 0.0141 0.0141 ( 2103 PWs) bands (ev): -1.0704 -1.0704 5.8136 5.8136 5.8416 5.8419 5.8577 5.8577 6.0691 6.0691 8.1563 8.1566 8.1566 8.1569 8.8981 8.8981 8.9029 8.9029 8.9155 8.9155 9.5071 9.5071 10.5502 10.5507 10.5507 10.5510 10.8692 10.8692 10.8997 10.9138 10.9141 10.9141 11.3004 11.3004 11.3322 11.3390 11.3390 11.3456 11.5868 11.5891 11.5932 11.5932 11.6789 11.6789 k = 0.0211 0.0211 0.0211 ( 2103 PWs) bands (ev): -1.0670 -1.0670 5.7842 5.7842 5.8430 5.8433 5.8582 5.8582 6.1030 6.1030 8.1586 8.1590 8.1590 8.1595 8.8932 8.8932 8.9049 8.9049 8.9164 8.9164 9.5069 9.5069 10.5474 10.5481 10.5481 10.5485 10.8663 10.8663 10.8905 10.9114 10.9186 10.9186 11.2972 11.2972 11.3264 11.3365 11.3365 11.3464 11.5727 11.5760 11.5855 11.5855 11.6697 11.6697 k = 0.0282 0.0282 0.0282 ( 2091 PWs) bands (ev): -1.0622 -1.0622 5.7510 5.7510 5.8449 5.8454 5.8598 5.8598 6.1417 6.1417 8.1620 8.1626 8.1626 8.1632 8.8857 8.8857 8.9077 8.9078 8.9186 8.9186 9.5064 9.5064 10.5436 10.5445 10.5445 10.5449 10.8608 10.8608 10.8791 10.9066 10.9262 10.9262 11.2928 11.2928 11.3196 11.3332 11.3332 11.3461 11.5537 11.5578 11.5741 11.5741 11.6582 11.6582 k = 0.0352 0.0352 0.0352 ( 2085 PWs) bands (ev): -1.0561 -1.0561 5.7163 5.7163 5.8473 5.8480 5.8622 5.8622 6.1832 6.1832 8.1663 8.1670 8.1670 8.1679 8.8757 8.8757 8.9114 8.9115 8.9218 8.9218 9.5057 9.5057 10.5386 10.5399 10.5399 10.5402 10.8524 10.8524 10.8656 10.8993 10.9370 10.9370 11.2868 11.2868 11.3114 11.3287 11.3287 11.3445 11.5300 11.5349 11.5581 11.5581 11.6456 11.6456 k = 0.0423 0.0423 0.0423 ( 2079 PWs) bands (ev): -1.0487 -1.0487 5.6812 5.6812 5.8502 5.8510 5.8651 5.8651 6.2264 6.2264 8.1716 8.1723 8.1723 8.1735 8.8635 8.8635 8.9158 8.9160 8.9261 8.9261 9.5046 9.5046 10.5324 10.5340 10.5340 10.5343 10.8413 10.8413 10.8500 10.8896 10.9507 10.9507 11.2791 11.2791 11.3018 11.3230 11.3230 11.3414 11.5027 11.5079 11.5374 11.5374 11.6329 11.6329 k = 0.0493 0.0493 0.0493 ( 2073 PWs) bands (ev): -1.0400 -1.0400 5.6463 5.6463 5.8537 5.8546 5.8687 5.8687 6.2708 6.2708 8.1777 8.1786 8.1786 8.1800 8.8496 8.8496 8.9209 8.9212 8.9313 8.9313 9.5030 9.5030 10.5249 10.5268 10.5268 10.5271 10.8277 10.8277 10.8325 10.8775 10.9670 10.9670 11.2693 11.2693 11.2900 11.3161 11.3161 11.3359 11.4727 11.4779 11.5126 11.5126 11.6206 11.6206 k = 0.0563 0.0563 0.0563 ( 2073 PWs) bands (ev): -1.0300 -1.0300 5.6119 5.6119 5.8576 5.8586 5.8727 5.8727 6.3162 6.3162 8.1847 8.1857 8.1857 8.1873 8.8341 8.8341 8.9268 8.9271 8.9372 8.9372 9.5008 9.5008 10.5161 10.5183 10.5183 10.5184 10.8117 10.8117 10.8131 10.8631 10.9856 10.9856 11.2569 11.2569 11.2750 11.3078 11.3078 11.3268 11.4418 11.4468 11.4852 11.4852 11.6088 11.6088 k = 0.0634 0.0634 0.0634 ( 2067 PWs) bands (ev): -1.0189 -1.0189 5.5782 5.5782 5.8620 5.8631 5.8773 5.8773 6.3624 6.3624 8.1926 8.1938 8.1938 8.1957 8.8174 8.8174 8.9333 8.9338 8.9440 8.9440 9.4980 9.4980 10.5057 10.5083 10.5083 10.5083 10.7921 10.7935 10.7935 10.8464 11.0061 11.0061 11.2411 11.2411 11.2553 11.2979 11.2979 11.3114 11.4123 11.4180 11.4571 11.4571 11.5975 11.5975 k = 0.0704 0.0704 0.0704 ( 2067 PWs) bands (ev): -1.0065 -1.0065 5.5455 5.5455 5.8668 5.8681 5.8823 5.8823 6.4091 6.4091 8.2013 8.2025 8.2025 8.2047 8.7994 8.7994 8.9406 8.9412 8.9515 8.9515 9.4946 9.4946 10.4935 10.4963 10.4966 10.4966 10.7697 10.7732 10.7732 10.8276 11.0281 11.0281 11.2210 11.2210 11.2294 11.2865 11.2865 11.2868 11.3863 11.3952 11.4301 11.4301 11.5865 11.5865 k = 0.0775 0.0775 0.0775 ( 2061 PWs) bands (ev): -0.9930 -0.9930 5.5138 5.5138 5.8721 5.8735 5.8878 5.8878 6.4563 6.4563 8.2107 8.2121 8.2121 8.2146 8.7805 8.7805 8.9485 8.9493 8.9596 8.9596 9.4905 9.4905 10.4793 10.4824 10.4829 10.4829 10.7462 10.7512 10.7512 10.8070 11.0510 11.0510 11.1963 11.1963 11.1967 11.2524 11.2737 11.2737 11.3654 11.3796 11.4061 11.4061 11.5758 11.5758 k = 0.0845 0.0845 0.0845 ( 2061 PWs) bands (ev): -0.9784 -0.9784 5.4833 5.4833 5.8778 5.8793 5.8937 5.8937 6.5039 6.5039 8.2208 8.2223 8.2223 8.2253 8.7609 8.7609 8.9570 8.9580 8.9685 8.9685 9.4856 9.4856 10.4627 10.4663 10.4669 10.4669 10.7218 10.7277 10.7277 10.7847 11.0734 11.0734 11.1583 11.1677 11.1677 11.2109 11.2598 11.2598 11.3493 11.3693 11.3858 11.3858 11.5653 11.5653 k = 0.0915 0.0915 0.0915 ( 2064 PWs) bands (ev): -0.9628 -0.9628 5.4541 5.4541 5.8838 5.8855 5.8999 5.8999 6.5518 6.5518 8.2316 8.2332 8.2332 8.2366 8.7408 8.7408 8.9660 8.9673 8.9780 8.9780 9.4801 9.4801 10.4433 10.4475 10.4480 10.4480 10.6970 10.7032 10.7032 10.7610 11.0891 11.0891 11.1159 11.1421 11.1421 11.1655 11.2448 11.2448 11.3371 11.3619 11.3691 11.3691 11.5551 11.5551 k = 0.0986 0.0986 0.0986 ( 2070 PWs) bands (ev): -0.9462 -0.9462 5.4262 5.4262 5.8901 5.8920 5.9065 5.9065 6.5999 6.5999 8.2430 8.2447 8.2447 8.2485 8.7203 8.7203 8.9756 8.9772 8.9881 8.9881 9.4738 9.4738 10.4207 10.4257 10.4261 10.4261 10.6723 10.6781 10.6781 10.7363 11.0715 11.0753 11.0753 11.1182 11.1425 11.1425 11.2293 11.2293 11.3276 11.3554 11.3554 11.3562 11.5453 11.5453 k = 0.1056 0.1056 0.1056 ( 2070 PWs) bands (ev): -0.9287 -0.9287 5.3998 5.3998 5.8968 5.8988 5.9134 5.9134 6.6483 6.6483 8.2549 8.2568 8.2568 8.2611 8.6996 8.6996 8.9857 8.9877 8.9987 8.9987 9.4670 9.4670 10.3946 10.4005 10.4005 10.4007 10.6482 10.6533 10.6533 10.7110 11.0267 11.0403 11.0403 11.0705 11.1601 11.1601 11.2151 11.2151 11.3200 11.3441 11.3441 11.3513 11.5359 11.5359 k = 0.1127 0.1127 0.1127 ( 2070 PWs) bands (ev): -0.9103 -0.9103 5.3749 5.3749 5.9037 5.9058 5.9206 5.9206 6.6968 6.6968 8.2674 8.2694 8.2694 8.2743 8.6788 8.6788 8.9963 8.9988 9.0100 9.0100 9.4596 9.4596 10.3646 10.3708 10.3708 10.3721 10.6249 10.6290 10.6290 10.6854 10.9828 11.0012 11.0012 11.0234 11.1695 11.1695 11.2113 11.2113 11.3138 11.3346 11.3346 11.3471 11.5271 11.5271 k = 0.1197 0.1197 0.1197 ( 2070 PWs) bands (ev): -0.8911 -0.8911 5.3516 5.3516 5.9109 5.9131 5.9281 5.9281 6.7453 6.7453 8.2803 8.2823 8.2823 8.2878 8.6581 8.6581 9.0073 9.0102 9.0217 9.0217 9.4517 9.4517 10.3307 10.3370 10.3370 10.3397 10.6029 10.6060 10.6060 10.6599 10.9405 10.9615 10.9615 10.9774 11.1581 11.1581 11.2275 11.2275 11.3086 11.3264 11.3264 11.3432 11.5188 11.5188 k = 0.1268 0.1268 0.1268 ( 2073 PWs) bands (ev): -0.8711 -0.8711 5.3300 5.3300 5.9182 5.9206 5.9357 5.9357 6.7938 6.7938 8.2933 8.2955 8.2955 8.3017 8.6375 8.6375 9.0186 9.0221 9.0337 9.0337 9.4434 9.4434 10.2930 10.2991 10.2991 10.3035 10.5821 10.5843 10.5843 10.6347 10.9006 10.9225 10.9225 10.9332 11.1381 11.1381 11.2505 11.2505 11.3041 11.3193 11.3193 11.3396 11.5112 11.5112 k = 0.1338 0.1338 0.1338 ( 2061 PWs) bands (ev): -0.8505 -0.8505 5.3101 5.3101 5.9258 5.9283 5.9436 5.9436 6.8423 6.8423 8.3068 8.3091 8.3091 8.3159 8.6172 8.6172 9.0303 9.0344 9.0463 9.0463 9.4348 9.4348 10.2519 10.2576 10.2576 10.2638 10.5624 10.5641 10.5641 10.6098 10.8637 10.8849 10.8849 10.8914 11.1150 11.1150 11.2743 11.2743 11.3004 11.3134 11.3134 11.3365 11.5042 11.5042 k = 0.1408 0.1408 0.1408 ( 2070 PWs) bands (ev): -0.8293 -0.8293 5.2920 5.2920 5.9333 5.9360 5.9514 5.9514 6.8905 6.8905 8.3201 8.3225 8.3225 8.3302 8.5972 8.5972 9.0421 9.0469 9.0590 9.0590 9.4262 9.4262 10.2080 10.2130 10.2130 10.2210 10.5433 10.5449 10.5449 10.5849 10.8299 10.8490 10.8490 10.8520 11.0895 11.0895 11.2961 11.2961 11.2968 11.3094 11.3094 11.3331 11.4977 11.4977 k = 0.1479 0.1479 0.1479 ( 2076 PWs) bands (ev): -0.8076 -0.8076 5.2758 5.2758 5.9410 5.9437 5.9594 5.9594 6.9385 6.9385 8.3335 8.3360 8.3360 8.3445 8.5778 8.5778 9.0541 9.0597 9.0721 9.0721 9.4172 9.4172 10.1618 10.1659 10.1659 10.1756 10.5247 10.5268 10.5268 10.5600 10.7995 10.8151 10.8151 10.8155 11.0627 11.0627 11.2937 11.3003 11.3003 11.3223 11.3223 11.3301 11.4918 11.4918 k = 0.1549 0.1549 0.1549 ( 2070 PWs) bands (ev): -0.7854 -0.7854 5.2615 5.2615 5.9486 5.9515 5.9673 5.9673 6.9862 6.9862 8.3469 8.3495 8.3495 8.3589 8.5589 8.5589 9.0663 9.0728 9.0855 9.0855 9.4083 9.4083 10.1142 10.1174 10.1174 10.1286 10.5063 10.5095 10.5095 10.5351 10.7727 10.7823 10.7834 10.7834 11.0346 11.0346 11.2909 11.2963 11.2963 11.3272 11.3423 11.3423 11.4867 11.4867 k = 0.1620 0.1620 0.1620 ( 2064 PWs) bands (ev): -0.7629 -0.7629 5.2491 5.2491 5.9562 5.9592 5.9753 5.9753 7.0335 7.0335 8.3600 8.3626 8.3626 8.3731 8.5407 8.5407 9.0785 9.0859 9.0990 9.0990 9.3996 9.3996 10.0657 10.0680 10.0680 10.0805 10.4876 10.4926 10.4926 10.5098 10.7496 10.7525 10.7543 10.7543 11.0053 11.0053 11.2884 11.2922 11.2922 11.3245 11.3609 11.3609 11.4823 11.4823 k = 0.1690 0.1690 0.1690 ( 2064 PWs) bands (ev): -0.7401 -0.7401 5.2388 5.2388 5.9636 5.9668 5.9830 5.9830 7.0803 7.0803 8.3727 8.3754 8.3754 8.3869 8.5232 8.5232 9.0907 9.0991 9.1125 9.1125 9.3911 9.3911 10.0169 10.0184 10.0184 10.0322 10.4683 10.4756 10.4756 10.4840 10.7261 10.7275 10.7275 10.7297 10.9749 10.9749 11.2862 11.2884 11.2884 11.3219 11.3773 11.3773 11.4786 11.4786 k = 0.1761 0.1761 0.1761 ( 2076 PWs) bands (ev): -0.7172 -0.7172 5.2305 5.2305 5.9709 5.9742 5.9906 5.9906 7.1264 7.1264 8.3847 8.3874 8.3874 8.4001 8.5063 8.5063 9.1027 9.1122 9.1260 9.1260 9.3828 9.3828 9.9685 9.9692 9.9692 9.9841 10.4480 10.4576 10.4583 10.4583 10.7033 10.7034 10.7034 10.7131 10.9436 10.9436 11.2841 11.2848 11.2848 11.3194 11.3910 11.3910 11.4758 11.4758 k = 0.1831 0.1831 0.1831 ( 2082 PWs) bands (ev): -0.6941 -0.6941 5.2244 5.2244 5.9779 5.9813 5.9980 5.9980 7.1718 7.1718 8.3961 8.3989 8.3989 8.4127 8.4905 8.4905 9.1146 9.1251 9.1395 9.1395 9.3751 9.3751 9.9212 9.9212 9.9212 9.9371 10.4268 10.4308 10.4407 10.4407 10.6823 10.6823 10.6843 10.6996 10.9114 10.9114 11.2814 11.2814 11.2822 11.3170 11.4018 11.4018 11.4740 11.4740 k = 0.1901 0.1901 0.1901 ( 2082 PWs) bands (ev): -0.6710 -0.6710 5.2204 5.2204 5.9847 5.9882 6.0050 6.0050 7.2165 7.2165 8.4066 8.4094 8.4094 8.4244 8.4758 8.4758 9.1262 9.1379 9.1528 9.1528 9.3681 9.3681 9.8749 9.8749 9.8755 9.8918 10.4037 10.4047 10.4224 10.4224 10.6642 10.6642 10.6689 10.6889 10.8787 10.8787 11.2784 11.2784 11.2805 11.3148 11.4095 11.4095 11.4733 11.4733 k = 0.1972 0.1972 0.1972 ( 2076 PWs) bands (ev): -0.6479 -0.6479 5.2185 5.2185 5.9911 5.9948 6.0118 6.0118 7.2601 7.2601 8.4161 8.4188 8.4188 8.4351 8.4622 8.4622 9.1376 9.1502 9.1658 9.1658 9.3619 9.3619 9.8308 9.8308 9.8320 9.8488 10.3766 10.3818 10.4035 10.4035 10.6492 10.6492 10.6571 10.6810 10.8454 10.8454 11.2757 11.2757 11.2791 11.3127 11.4143 11.4143 11.4735 11.4735 k = 0.2042 0.2042 0.2042 ( 2079 PWs) bands (ev): -0.6250 -0.6250 5.2187 5.2187 5.9971 6.0009 6.0181 6.0181 7.3025 7.3025 8.4244 8.4268 8.4268 8.4446 8.4498 8.4498 9.1484 9.1621 9.1785 9.1785 9.3565 9.3565 9.7894 9.7894 9.7910 9.8085 10.3493 10.3580 10.3837 10.3837 10.6371 10.6371 10.6484 10.6754 10.8118 10.8118 11.2732 11.2732 11.2778 11.3108 11.4164 11.4164 11.4741 11.4741 k = 0.2113 0.2113 0.2113 ( 2076 PWs) bands (ev): -0.6023 -0.6023 5.2212 5.2212 6.0027 6.0066 6.0240 6.0240 7.3439 7.3439 8.4313 8.4324 8.4324 8.4399 8.4399 8.4526 9.1587 9.1732 9.1906 9.1906 9.3523 9.3523 9.7513 9.7513 9.7533 9.7717 10.3222 10.3338 10.3632 10.3632 10.6280 10.6280 10.6427 10.6719 10.7778 10.7778 11.2709 11.2709 11.2767 11.3091 11.4166 11.4166 11.4745 11.4745 k = 0.2183 0.2183 0.2183 ( 2076 PWs) bands (ev): -0.5799 -0.5799 5.2257 5.2257 6.0078 6.0118 6.0294 6.0294 7.3839 7.3839 8.4275 8.4275 8.4366 8.4402 8.4402 8.4589 9.1684 9.1835 9.2020 9.2020 9.3493 9.3493 9.7169 9.7169 9.7192 9.7386 10.2954 10.3093 10.3421 10.3421 10.6216 10.6216 10.6396 10.6705 10.7436 10.7436 11.2689 11.2689 11.2758 11.3075 11.4153 11.4153 11.4741 11.4741 k = 0.2254 0.2254 0.2254 ( 2076 PWs) bands (ev): -0.5578 -0.5578 5.2324 5.2324 6.0123 6.0164 6.0341 6.0341 7.4223 7.4223 8.4196 8.4196 8.4402 8.4433 8.4433 8.4634 9.1775 9.1930 9.2126 9.2126 9.3477 9.3477 9.6867 9.6867 9.6890 9.7098 10.2689 10.2848 10.3206 10.3206 10.6176 10.6176 10.6390 10.6709 10.7095 10.7095 11.2671 11.2671 11.2751 11.3061 11.4130 11.4130 11.4727 11.4727 k = 0.2324 0.2324 0.2324 ( 2076 PWs) bands (ev): -0.5362 -0.5362 5.2411 5.2411 6.0162 6.0204 6.0383 6.0383 7.4591 7.4591 8.4128 8.4128 8.4419 8.4448 8.4448 8.4659 9.1858 9.2013 9.2221 9.2221 9.3476 9.3476 9.6611 9.6611 9.6632 9.6857 10.2428 10.2602 10.2989 10.2989 10.6159 10.6159 10.6408 10.6732 10.6756 10.6756 11.2655 11.2655 11.2745 11.3048 11.4099 11.4099 11.4700 11.4700 k = 0.2394 0.2394 0.2394 ( 2076 PWs) bands (ev): -0.5150 -0.5150 5.2519 5.2519 6.0194 6.0237 6.0418 6.0418 7.4942 7.4942 8.4075 8.4075 8.4415 8.4444 8.4444 8.4661 9.1935 9.2085 9.2306 9.2306 9.3492 9.3492 9.6403 9.6403 9.6419 9.6664 10.2173 10.2360 10.2771 10.2771 10.6148 10.6148 10.6434 10.6434 10.6447 10.6772 11.2641 11.2641 11.2742 11.3037 11.4061 11.4061 11.4661 11.4661 k = 0.2465 0.2465 0.2465 ( 2070 PWs) bands (ev): -0.4943 -0.4943 5.2647 5.2647 6.0220 6.0264 6.0446 6.0446 7.5276 7.5276 8.4038 8.4038 8.4392 8.4420 8.4420 8.4640 9.2006 9.2147 9.2379 9.2379 9.3526 9.3526 9.6246 9.6246 9.6253 9.6521 10.1926 10.2122 10.2554 10.2554 10.6006 10.6006 10.6266 10.6266 10.6506 10.6828 11.2630 11.2630 11.2740 11.3029 11.4016 11.4016 11.4610 11.4610 k = 0.2535 0.2535 0.2535 ( 2070 PWs) bands (ev): -0.4743 -0.4743 5.2793 5.2793 6.0239 6.0283 6.0466 6.0466 7.5590 7.5590 8.4017 8.4017 8.4347 8.4376 8.4376 8.4596 9.2073 9.2200 9.2440 9.2440 9.3581 9.3581 9.6132 9.6139 9.6139 9.6426 10.1685 10.1887 10.2339 10.2339 10.5692 10.5692 10.6290 10.6290 10.6583 10.6898 11.2621 11.2621 11.2741 11.3023 11.3962 11.3962 11.4551 11.4551 k = 0.2606 0.2606 0.2606 ( 2076 PWs) bands (ev): -0.4549 -0.4549 5.2956 5.2956 6.0250 6.0295 6.0479 6.0479 7.5886 7.5886 8.4011 8.4011 8.4281 8.4311 8.4311 8.4529 9.2138 9.2246 9.2493 9.2493 9.3655 9.3655 9.6055 9.6080 9.6080 9.6376 10.1451 10.1659 10.2127 10.2127 10.5360 10.5360 10.6352 10.6352 10.6675 10.6981 11.2614 11.2614 11.2745 11.3018 11.3900 11.3900 11.4486 11.4486 k = 0.2676 0.2676 0.2676 ( 2070 PWs) bands (ev): -0.4362 -0.4362 5.3137 5.3137 6.0253 6.0299 6.0484 6.0484 7.6162 7.6162 8.4021 8.4021 8.4196 8.4229 8.4229 8.4439 9.2204 9.2291 9.2539 9.2539 9.3756 9.3756 9.6019 9.6068 9.6068 9.6370 10.1227 10.1438 10.1920 10.1920 10.5027 10.5027 10.6437 10.6437 10.6785 10.7079 11.2610 11.2610 11.2751 11.3017 11.3827 11.3827 11.4419 11.4419 k = 0.2746 0.2746 0.2746 ( 2076 PWs) bands (ev): -0.4182 -0.4182 5.3333 5.3333 6.0249 6.0295 6.0481 6.0481 7.6420 7.6420 8.4037 8.4037 8.4091 8.4136 8.4136 8.4328 9.2274 9.2336 9.2583 9.2583 9.3877 9.3877 9.6019 9.6094 9.6094 9.6399 10.1012 10.1224 10.1718 10.1718 10.4697 10.4697 10.6536 10.6536 10.6907 10.7186 11.2607 11.2607 11.2760 11.3017 11.3739 11.3739 11.4354 11.4354 k = 0.2817 0.2817 0.2817 ( 2076 PWs) bands (ev): -0.4010 -0.4010 5.3542 5.3542 6.0237 6.0284 6.0470 6.0470 7.6660 7.6660 8.3969 8.3985 8.3985 8.4110 8.4110 8.4198 9.2351 9.2386 9.2628 9.2628 9.4023 9.4023 9.6051 9.6157 9.6157 9.6460 10.0810 10.1019 10.1524 10.1524 10.4371 10.4371 10.6650 10.6650 10.7042 10.7305 11.2606 11.2606 11.2772 11.3021 11.3639 11.3639 11.4292 11.4292 k = 0.2887 0.2887 0.2887 ( 2082 PWs) bands (ev): -0.3845 -0.3845 5.3764 5.3764 6.0217 6.0264 6.0450 6.0450 7.6884 7.6884 8.3832 8.3858 8.3858 8.4051 8.4158 8.4158 9.2436 9.2442 9.2678 9.2678 9.4193 9.4193 9.6110 9.6248 9.6248 9.6545 10.0619 10.0825 10.1337 10.1337 10.4050 10.4050 10.6775 10.6775 10.7187 10.7432 11.2607 11.2607 11.2787 11.3028 11.3526 11.3526 11.4237 11.4237 k = 0.2958 0.2958 0.2958 ( 2082 PWs) bands (ev): -0.3688 -0.3688 5.3997 5.3997 6.0190 6.0237 6.0424 6.0424 7.7093 7.7093 8.3681 8.3712 8.3712 8.3889 8.4224 8.4224 9.2511 9.2533 9.2736 9.2736 9.4389 9.4389 9.6190 9.6363 9.6363 9.6649 10.0444 10.0641 10.1161 10.1161 10.3735 10.3735 10.6912 10.6912 10.7343 10.7568 11.2607 11.2607 11.2806 11.3038 11.3404 11.3404 11.4187 11.4187 k = 0.3028 0.3028 0.3028 ( 2082 PWs) bands (ev): -0.3539 -0.3539 5.4238 5.4238 6.0156 6.0203 6.0389 6.0389 7.7289 7.7289 8.3520 8.3555 8.3555 8.3716 8.4303 8.4303 9.2591 9.2642 9.2805 9.2805 9.4609 9.4609 9.6288 9.6496 9.6496 9.6765 10.0286 10.0470 10.0995 10.0995 10.3427 10.3427 10.7057 10.7057 10.7508 10.7711 11.2606 11.2606 11.2829 11.3052 11.3277 11.3277 11.4142 11.4142 k = 0.3099 0.3099 0.3099 ( 2094 PWs) bands (ev): -0.3398 -0.3398 5.4486 5.4486 6.0114 6.0161 6.0347 6.0347 7.7475 7.7475 8.3349 8.3388 8.3388 8.3533 8.4391 8.4391 9.2684 9.2763 9.2885 9.2885 9.4854 9.4854 9.6397 9.6641 9.6641 9.6886 10.0147 10.0313 10.0840 10.0840 10.3125 10.3125 10.7210 10.7210 10.7679 10.7859 11.2597 11.2597 11.2856 11.3069 11.3153 11.3153 11.4102 11.4102 k = 0.3169 0.3169 0.3169 ( 2094 PWs) bands (ev): -0.3266 -0.3266 5.4740 5.4740 6.0065 6.0112 6.0298 6.0298 7.7651 7.7651 8.3173 8.3217 8.3217 8.3345 8.4490 8.4490 9.2791 9.2896 9.2978 9.2978 9.5122 9.5122 9.6515 9.6795 9.6795 9.7007 10.0033 10.0173 10.0699 10.0699 10.2832 10.2832 10.7370 10.7370 10.7857 10.8012 11.2571 11.2571 11.2888 11.3045 11.3045 11.3091 11.4067 11.4067 k = 0.3239 0.3239 0.3239 ( 2094 PWs) bands (ev): -0.3141 -0.3141 5.4996 5.4996 6.0011 6.0057 6.0243 6.0243 7.7819 7.7819 8.2992 8.3041 8.3041 8.3152 8.4597 8.4597 9.2911 9.3041 9.3082 9.3082 9.5412 9.5412 9.6636 9.6954 9.6954 9.7121 9.9946 10.0051 10.0575 10.0575 10.2549 10.2549 10.7535 10.7535 10.8040 10.8168 11.2515 11.2515 11.2925 11.2969 11.2969 11.3118 11.4034 11.4034 k = 0.3310 0.3310 0.3310 ( 2088 PWs) bands (ev): -0.3024 -0.3024 5.5253 5.5253 5.9951 5.9997 6.0182 6.0182 7.7982 7.7982 8.2810 8.2863 8.2863 8.2958 8.4712 8.4712 9.3043 9.3196 9.3197 9.3197 9.5723 9.5723 9.6757 9.7115 9.7115 9.7222 9.9893 9.9951 10.0468 10.0468 10.2275 10.2275 10.7705 10.7705 10.8227 10.8327 11.2423 11.2423 11.2935 11.2935 11.2967 11.3149 11.4005 11.4005 k = 0.3380 0.3380 0.3380 ( 2088 PWs) bands (ev): -0.2915 -0.2915 5.5510 5.5510 5.9886 5.9931 6.0116 6.0116 7.8141 7.8141 8.2627 8.2685 8.2685 8.2763 8.4834 8.4834 9.3187 9.3323 9.3323 9.3359 9.6052 9.6052 9.6873 9.7273 9.7273 9.7304 9.9873 9.9874 10.0380 10.0380 10.2013 10.2013 10.7876 10.7876 10.8416 10.8487 11.2304 11.2304 11.2933 11.2933 11.3014 11.3185 11.3977 11.3977 k = 0.3451 0.3451 0.3451 ( 2088 PWs) bands (ev): -0.2813 -0.2813 5.5764 5.5764 5.9816 5.9861 6.0045 6.0045 7.8296 7.8296 8.2445 8.2508 8.2508 8.2570 8.4963 8.4963 9.3340 9.3457 9.3457 9.3530 9.6396 9.6396 9.6983 9.7364 9.7426 9.7426 9.9821 9.9895 10.0312 10.0312 10.1764 10.1764 10.8048 10.8048 10.8605 10.8645 11.2173 11.2173 11.2952 11.2952 11.3066 11.3225 11.3950 11.3950 k = 0.3521 0.3521 0.3521 ( 2088 PWs) bands (ev): -0.2719 -0.2719 5.6013 5.6013 5.9743 5.9787 5.9970 5.9970 7.8447 7.8447 8.2266 8.2334 8.2334 8.2380 8.5099 8.5099 9.3501 9.3598 9.3598 9.3705 9.6750 9.6750 9.7083 9.7402 9.7575 9.7575 9.9797 9.9953 10.0265 10.0265 10.1530 10.1530 10.8222 10.8222 10.8795 10.8803 11.2039 11.2039 11.2985 11.2985 11.3124 11.3271 11.3926 11.3926 k = 0.3592 0.3592 0.3592 ( 2088 PWs) bands (ev): -0.2632 -0.2632 5.6255 5.6255 5.9667 5.9709 5.9892 5.9892 7.8596 7.8596 8.2090 8.2163 8.2163 8.2194 8.5242 8.5242 9.3669 9.3744 9.3744 9.3883 9.7104 9.7104 9.7171 9.7419 9.7724 9.7724 9.9804 10.0046 10.0237 10.0237 10.1317 10.1317 10.8395 10.8395 10.8960 10.8984 11.1909 11.1909 11.3029 11.3029 11.3187 11.3322 11.3903 11.3903 k = 0.3662 0.3662 0.3662 ( 2088 PWs) bands (ev): -0.2552 -0.2552 5.6489 5.6489 5.9588 5.9629 5.9812 5.9812 7.8742 7.8742 8.1919 8.1996 8.1996 8.2013 8.5392 8.5392 9.3840 9.3892 9.3892 9.4060 9.7248 9.7421 9.7429 9.7429 9.7897 9.7897 9.9840 10.0170 10.0220 10.0220 10.1134 10.1134 10.8567 10.8567 10.9115 10.9171 11.1787 11.1787 11.3080 11.3080 11.3255 11.3379 11.3882 11.3882 k = 0.3732 0.3732 0.3732 ( 2082 PWs) bands (ev): -0.2479 -0.2479 5.6714 5.6714 5.9508 5.9548 5.9730 5.9730 7.8885 7.8885 8.1754 8.1836 8.1836 8.1839 8.5549 8.5549 9.4013 9.4042 9.4042 9.4234 9.7316 9.7414 9.7673 9.7673 9.8146 9.8146 9.9905 10.0199 10.0199 10.0318 10.0995 10.0995 10.8739 10.8739 10.9267 10.9357 11.1676 11.1676 11.3137 11.3137 11.3328 11.3441 11.3863 11.3863 k = 0.3803 0.3803 0.3803 ( 2082 PWs) bands (ev): -0.2411 -0.2411 5.6928 5.6928 5.9427 5.9466 5.9648 5.9648 7.9024 7.9024 8.1595 8.1672 8.1681 8.1681 8.5712 8.5712 9.4182 9.4189 9.4189 9.4400 9.7379 9.7402 9.7822 9.7822 9.8479 9.8479 9.9996 10.0153 10.0153 10.0485 10.0922 10.0922 10.8909 10.8909 10.9417 10.9540 11.1579 11.1579 11.3199 11.3199 11.3405 11.3507 11.3844 11.3844 k = 0.3873 0.3873 0.3873 ( 2088 PWs) bands (ev): -0.2350 -0.2350 5.7131 5.7131 5.9346 5.9383 5.9565 5.9565 7.9159 7.9159 8.1442 8.1511 8.1532 8.1532 8.5882 8.5882 9.4329 9.4329 9.4346 9.4554 9.7393 9.7439 9.7921 9.7921 9.8850 9.8850 10.0069 10.0069 10.0111 10.0665 10.0923 10.0923 10.9078 10.9078 10.9565 10.9721 11.1498 11.1498 11.3265 11.3265 11.3485 11.3577 11.3826 11.3826 k = 0.3944 0.3944 0.3944 ( 2088 PWs) bands (ev): -0.2295 -0.2295 5.7321 5.7321 5.9266 5.9301 5.9483 5.9483 7.9288 7.9288 8.1297 8.1359 8.1391 8.1391 8.6057 8.6057 9.4463 9.4463 9.4501 9.4695 9.7392 9.7502 9.7999 9.7999 9.9223 9.9223 9.9964 9.9964 10.0245 10.0853 10.0990 10.0990 10.9246 10.9246 10.9712 10.9899 11.1437 11.1437 11.3334 11.3334 11.3568 11.3651 11.3810 11.3810 k = 0.4014 0.4014 0.4014 ( 2088 PWs) bands (ev): -0.2245 -0.2245 5.7498 5.7498 5.9187 5.9221 5.9403 5.9403 7.9412 7.9412 8.1160 8.1215 8.1258 8.1258 8.6237 8.6237 9.4588 9.4588 9.4643 9.4818 9.7402 9.7570 9.8068 9.8068 9.9541 9.9541 9.9899 9.9899 10.0396 10.1047 10.1100 10.1100 10.9415 10.9415 10.9859 11.0076 11.1397 11.1397 11.3405 11.3405 11.3653 11.3728 11.3796 11.3796 k = 0.4085 0.4085 0.4085 ( 2082 PWs) bands (ev): -0.2199 -0.2199 5.7662 5.7662 5.9110 5.9142 5.9326 5.9326 7.9528 7.9528 8.1031 8.1081 8.1133 8.1133 8.6419 8.6419 9.4701 9.4701 9.4770 9.4923 9.7428 9.7647 9.8133 9.8133 9.9594 9.9594 10.0091 10.0091 10.0560 10.1237 10.1237 10.1242 10.9586 10.9586 11.0007 11.0252 11.1382 11.1382 11.3477 11.3477 11.3738 11.3783 11.3783 11.3807 k = 0.4155 0.4155 0.4155 ( 2082 PWs) bands (ev): -0.2159 -0.2159 5.7812 5.7812 5.9037 5.9066 5.9251 5.9251 7.9636 7.9636 8.0911 8.0955 8.1016 8.1016 8.6604 8.6604 9.4801 9.4801 9.4879 9.5008 9.7469 9.7731 9.8197 9.8197 9.9495 9.9495 10.0423 10.0423 10.0735 10.1391 10.1391 10.1435 10.9759 10.9759 11.0157 11.0428 11.1390 11.1390 11.3545 11.3545 11.3773 11.3773 11.3820 11.3886 k = 0.4225 0.4225 0.4225 ( 2085 PWs) bands (ev): -0.2123 -0.2123 5.7949 5.7949 5.8966 5.8994 5.9180 5.9180 7.9736 7.9736 8.0800 8.0838 8.0908 8.0908 8.6787 8.6787 9.4887 9.4887 9.4969 9.5075 9.7527 9.7822 9.8259 9.8259 9.9385 9.9385 10.0757 10.0757 10.0916 10.1554 10.1554 10.1622 10.9936 10.9936 11.0311 11.0604 11.1423 11.1423 11.3609 11.3609 11.3768 11.3768 11.3901 11.3965 k = 0.4296 0.4296 0.4296 ( 2091 PWs) bands (ev): -0.2092 -0.2092 5.8071 5.8071 5.8900 5.8926 5.9114 5.9114 7.9827 7.9827 8.0697 8.0731 8.0809 8.0809 8.6966 8.6966 9.4961 9.4961 9.5040 9.5125 9.7601 9.7917 9.8319 9.8319 9.9282 9.9282 10.1072 10.1072 10.1101 10.1721 10.1721 10.1801 11.0119 11.0119 11.0471 11.0783 11.1480 11.1480 11.3659 11.3659 11.3774 11.3774 11.3978 11.4042 k = 0.4366 0.4366 0.4366 ( 2092 PWs) bands (ev): -0.2064 -0.2064 5.8179 5.8179 5.8839 5.8862 5.9054 5.9054 7.9908 7.9908 8.0604 8.0634 8.0720 8.0720 8.7140 8.7140 9.5022 9.5022 9.5094 9.5161 9.7688 9.8012 9.8374 9.8374 9.9195 9.9195 10.1289 10.1361 10.1361 10.1889 10.1889 10.1970 11.0311 11.0311 11.0640 11.0967 11.1560 11.1560 11.3684 11.3684 11.3800 11.3800 11.4049 11.4115 k = 0.4437 0.4437 0.4437 ( 2080 PWs) bands (ev): -0.2039 -0.2039 5.8274 5.8274 5.8783 5.8804 5.9000 5.9000 7.9981 7.9981 8.0521 8.0547 8.0640 8.0640 8.7305 8.7305 9.5072 9.5072 9.5135 9.5186 9.7783 9.8105 9.8418 9.8418 9.9128 9.9128 10.1477 10.1620 10.1620 10.2054 10.2054 10.2125 11.0512 11.0512 11.0820 11.1156 11.1661 11.1661 11.3689 11.3689 11.3841 11.3841 11.4111 11.4184 k = 0.4507 0.4507 0.4507 ( 2080 PWs) bands (ev): -0.2018 -0.2018 5.8354 5.8354 5.8733 5.8751 5.8953 5.8953 8.0044 8.0044 8.0447 8.0469 8.0570 8.0570 8.7459 8.7459 9.5111 9.5111 9.5162 9.5200 9.7883 9.8191 9.8448 9.8448 9.9084 9.9084 10.1661 10.1846 10.1846 10.2210 10.2210 10.2264 11.0723 11.0723 11.1011 11.1352 11.1776 11.1776 11.3684 11.3684 11.3881 11.3881 11.4163 11.4244 k = 0.4577 0.4577 0.4577 ( 2080 PWs) bands (ev): -0.2000 -0.2000 5.8421 5.8421 5.8688 5.8704 5.8914 5.8914 8.0096 8.0096 8.0383 8.0401 8.0511 8.0511 8.7599 8.7599 9.5141 9.5141 9.5180 9.5209 9.7983 9.8266 9.8460 9.8460 9.9065 9.9065 10.1838 10.2040 10.2040 10.2354 10.2354 10.2382 11.0944 11.0944 11.1215 11.1554 11.1901 11.1901 11.3675 11.3675 11.3910 11.3910 11.4198 11.4292 k = 0.4648 0.4648 0.4648 ( 2068 PWs) bands (ev): -0.1985 -0.1985 5.8474 5.8474 5.8651 5.8664 5.8883 5.8883 8.0139 8.0139 8.0330 8.0345 8.0463 8.0463 8.7722 8.7722 9.5165 9.5165 9.5192 9.5213 9.8080 9.8330 9.8458 9.8458 9.9066 9.9066 10.2005 10.2202 10.2202 10.2479 10.2483 10.2483 11.1174 11.1174 11.1434 11.1764 11.2029 11.2029 11.3663 11.3663 11.3925 11.3925 11.4213 11.4319 k = 0.4718 0.4718 0.4718 ( 2068 PWs) bands (ev): -0.1973 -0.1973 5.8513 5.8513 5.8620 5.8630 5.8861 5.8861 8.0171 8.0171 8.0286 8.0297 8.0426 8.0426 8.7826 8.7826 9.5181 9.5181 9.5198 9.5213 9.8169 9.8378 9.8446 9.8446 9.9079 9.9079 10.2158 10.2334 10.2334 10.2552 10.2591 10.2591 11.1407 11.1407 11.1665 11.1976 11.2153 11.2153 11.3643 11.3643 11.3916 11.3916 11.4195 11.4302 k = 0.4789 0.4789 0.4789 ( 2068 PWs) bands (ev): -0.1964 -0.1964 5.8539 5.8539 5.8595 5.8603 5.8847 5.8847 8.0192 8.0192 8.0252 8.0260 8.0400 8.0400 8.7909 8.7909 9.5193 9.5193 9.5202 9.5212 9.8249 9.8410 9.8430 9.8430 9.9097 9.9097 10.2293 10.2435 10.2435 10.2597 10.2677 10.2677 11.1634 11.1634 11.1904 11.2184 11.2268 11.2268 11.3608 11.3608 11.3883 11.3883 11.4129 11.4201 k = 0.4859 0.4859 0.4859 ( 2050 PWs) bands (ev): -0.1957 -0.1957 5.8556 5.8556 5.8579 5.8584 5.8840 5.8840 8.0205 8.0205 8.0229 8.0234 8.0386 8.0386 8.7970 8.7970 9.5202 9.5202 9.5205 9.5211 9.8317 9.8418 9.8418 9.8428 9.9115 9.9115 10.2409 10.2509 10.2509 10.2616 10.2740 10.2740 11.1836 11.1836 11.2143 11.2370 11.2370 11.2370 11.3545 11.3545 11.3841 11.3841 11.4012 11.4018 k = 0.4930 0.4930 0.4930 ( 2017 PWs) bands (ev): -0.1952 -0.1952 5.8565 5.8565 5.8570 5.8573 5.8838 5.8838 8.0211 8.0211 8.0217 8.0219 8.0381 8.0381 8.8008 8.8008 9.5209 9.5209 9.5209 9.5212 9.8371 9.8411 9.8411 9.8427 9.9129 9.9129 10.2503 10.2554 10.2554 10.2608 10.2779 10.2779 11.1981 11.1981 11.2356 11.2454 11.2454 11.2493 11.3465 11.3465 11.3811 11.3811 11.3852 11.3878 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -0.1951 -0.1951 5.8568 5.8568 5.8568 5.8568 5.8838 5.8838 8.0213 8.0213 8.0213 8.0213 8.0379 8.0379 8.8021 8.8021 9.5211 9.5211 9.5211 9.5211 9.8408 9.8408 9.8408 9.8408 9.9133 9.9133 10.2569 10.2569 10.2569 10.2569 10.2791 10.2791 11.2033 11.2033 11.2491 11.2491 11.2491 11.2491 11.3423 11.3423 11.3800 11.3800 11.3800 11.3800 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -0.1951 -0.1951 5.8568 5.8568 5.8568 5.8568 5.8838 5.8838 8.0213 8.0213 8.0213 8.0213 8.0379 8.0379 8.8021 8.8021 9.5211 9.5211 9.5211 9.5211 9.8408 9.8408 9.8408 9.8408 9.9133 9.9133 10.2569 10.2569 10.2569 10.2569 10.2791 10.2791 11.2033 11.2033 11.2491 11.2491 11.2491 11.2491 11.3423 11.3423 11.3800 11.3800 11.3800 11.3800 k = 0.4914 0.5000 0.4914 ( 2014 PWs) bands (ev): -0.1952 -0.1952 5.8565 5.8566 5.8570 5.8573 5.8838 5.8839 8.0212 8.0212 8.0217 8.0220 8.0381 8.0381 8.8008 8.8008 9.5206 9.5208 9.5211 9.5213 9.8373 9.8403 9.8417 9.8427 9.9129 9.9129 10.2505 10.2541 10.2568 10.2606 10.2779 10.2779 11.1979 11.1983 11.2360 11.2431 11.2473 11.2493 11.3465 11.3465 11.3806 11.3819 11.3852 11.3877 k = 0.4828 0.5000 0.4828 ( 2050 PWs) bands (ev): -0.1957 -0.1957 5.8557 5.8558 5.8577 5.8583 5.8839 5.8841 8.0205 8.0205 8.0229 8.0234 8.0385 8.0387 8.7970 8.7970 9.5191 9.5195 9.5215 9.5219 9.8321 9.8400 9.8421 9.8437 9.9114 9.9116 10.2412 10.2483 10.2537 10.2613 10.2739 10.2741 11.1829 11.1845 11.2154 11.2312 11.2365 11.2416 11.3540 11.3541 11.3839 11.3871 11.4017 11.4019 k = 0.4741 0.5000 0.4741 ( 2066 PWs) bands (ev): -0.1965 -0.1965 5.8542 5.8550 5.8586 5.8598 5.8844 5.8850 8.0192 8.0194 8.0252 8.0260 8.0398 8.0403 8.7909 8.7909 9.5171 9.5177 9.5223 9.5229 9.8257 9.8402 9.8408 9.8456 9.9094 9.9101 10.2296 10.2397 10.2478 10.2592 10.2675 10.2679 11.1617 11.1654 11.1919 11.2171 11.2181 11.2333 11.3587 11.3590 11.3904 11.3957 11.4167 11.4230 k = 0.4655 0.5000 0.4655 ( 2070 PWs) bands (ev): -0.1974 -0.1974 5.8519 5.8541 5.8592 5.8616 5.8858 5.8869 8.0169 8.0176 8.0285 8.0296 8.0420 8.0431 8.7826 8.7826 9.5142 9.5152 9.5237 9.5244 9.8180 9.8377 9.8402 9.8479 9.9071 9.9087 10.2158 10.2285 10.2391 10.2538 10.2592 10.2596 11.1374 11.1440 11.1675 11.1973 11.2025 11.2238 11.3599 11.3605 11.3974 11.4039 11.4306 11.4413 k = 0.4569 0.5000 0.4569 ( 2070 PWs) bands (ev): -0.1985 -0.1985 5.8487 5.8531 5.8587 5.8633 5.8886 5.8902 8.0137 8.0149 8.0329 8.0342 8.0454 8.0470 8.7722 8.7722 9.5104 9.5118 9.5255 9.5264 9.8092 9.8330 9.8397 9.8501 9.9049 9.9081 10.2000 10.2147 10.2275 10.2439 10.2490 10.2504 11.1117 11.1217 11.1433 11.1763 11.1881 11.2138 11.3592 11.3601 11.4026 11.4094 11.4424 11.4526 k = 0.4483 0.5000 0.4483 ( 2082 PWs) bands (ev): -0.2000 -0.2000 5.8444 5.8522 5.8566 5.8645 5.8933 5.8952 8.0095 8.0112 8.0380 8.0397 8.0498 8.0520 8.7598 8.7599 9.5054 9.5073 9.5276 9.5286 9.7995 9.8268 9.8380 9.8512 9.9037 9.9086 10.1824 10.1985 10.2129 10.2302 10.2363 10.2408 11.0851 11.0986 11.1204 11.1559 11.1746 11.2038 11.3571 11.3584 11.4059 11.4124 11.4511 11.4573 k = 0.4397 0.5000 0.4397 ( 2082 PWs) bands (ev): -0.2017 -0.2017 5.8391 5.8511 5.8529 5.8654 5.8998 5.9019 8.0043 8.0065 8.0442 8.0463 8.0554 8.0581 8.7458 8.7460 9.4990 9.5017 9.5302 9.5312 9.7890 9.8190 9.8349 9.8507 9.9046 9.9111 10.1635 10.1798 10.1950 10.2142 10.2219 10.2296 11.0580 11.0742 11.1002 11.1370 11.1627 11.1947 11.3545 11.3561 11.4077 11.4138 11.4565 11.4584 k = 0.4310 0.5000 0.4310 ( 2082 PWs) bands (ev): -0.2037 -0.2037 5.8324 5.8464 5.8513 5.8661 5.9080 5.9101 7.9983 8.0010 8.0513 8.0538 8.0620 8.0652 8.7304 8.7307 9.4912 9.4947 9.5332 9.5342 9.7776 9.8098 9.8306 9.8481 9.9081 9.9158 10.1433 10.1586 10.1736 10.1969 10.2061 10.2169 11.0304 11.0483 11.0830 11.1197 11.1528 11.1871 11.3514 11.3534 11.4085 11.4141 11.4576 11.4591 k = 0.4224 0.5000 0.4224 ( 2082 PWs) bands (ev): -0.2060 -0.2060 5.8244 5.8389 5.8511 5.8667 5.9176 5.9197 7.9915 7.9946 8.0592 8.0622 8.0696 8.0733 8.7139 8.7143 9.4818 9.4862 9.5366 9.5374 9.7655 9.7990 9.8253 9.8437 9.9142 9.9225 10.1217 10.1354 10.1485 10.1787 10.1895 10.2028 11.0023 11.0213 11.0685 11.1042 11.1454 11.1815 11.3479 11.3502 11.4084 11.4136 11.4555 11.4594 k = 0.4138 0.5000 0.4138 ( 2080 PWs) bands (ev): -0.2086 -0.2086 5.8149 5.8296 5.8513 5.8675 5.9284 5.9306 7.9840 7.9875 8.0680 8.0715 8.0781 8.0822 8.6965 8.6971 9.4707 9.4763 9.5402 9.5409 9.7526 9.7867 9.8196 9.8384 9.9224 9.9311 10.0975 10.1117 10.1201 10.1600 10.1726 10.1876 10.9737 10.9936 11.0562 11.0903 11.1404 11.1779 11.3439 11.3466 11.4077 11.4126 11.4523 11.4581 k = 0.4052 0.5000 0.4052 ( 2076 PWs) bands (ev): -0.2116 -0.2115 5.8038 5.8184 5.8519 5.8685 5.9404 5.9427 7.9758 7.9797 8.0775 8.0816 8.0875 8.0920 8.6786 8.6794 9.4580 9.4647 9.5439 9.5443 9.7388 9.7730 9.8141 9.8327 9.9322 9.9413 10.0692 10.0887 10.0894 10.1410 10.1560 10.1717 10.9447 10.9654 11.0457 11.0779 11.1379 11.1766 11.3396 11.3427 11.4065 11.4111 11.4482 11.4553 k = 0.3966 0.5000 0.3966 ( 2078 PWs) bands (ev): -0.2149 -0.2148 5.7909 5.8054 5.8531 5.8698 5.9534 5.9557 7.9669 7.9713 8.0877 8.0924 8.0977 8.1026 8.6605 8.6615 9.4438 9.4517 9.5475 9.5475 9.7243 9.7581 9.8091 9.8272 9.9425 9.9525 10.0372 10.0550 10.0687 10.1216 10.1400 10.1554 10.9152 10.9367 11.0367 11.0669 11.1377 11.1772 11.3350 11.3385 11.4048 11.4090 11.4434 11.4513 k = 0.3879 0.5000 0.3879 ( 2082 PWs) bands (ev): -0.2185 -0.2184 5.7762 5.7903 5.8547 5.8716 5.9673 5.9697 7.9575 7.9624 8.0985 8.1041 8.1087 8.1139 8.6424 8.6436 9.4282 9.4372 9.5502 9.5508 9.7093 9.7424 9.8048 9.8220 9.9518 9.9635 10.0041 10.0206 10.0492 10.1024 10.1252 10.1389 10.8854 10.9078 11.0289 11.0571 11.1391 11.1793 11.3300 11.3341 11.4029 11.4067 11.4382 11.4466 k = 0.3793 0.5000 0.3793 ( 2082 PWs) bands (ev): -0.2225 -0.2224 5.7595 5.7731 5.8570 5.8739 5.9821 5.9846 7.9477 7.9530 8.1099 8.1164 8.1206 8.1261 8.6247 8.6261 9.4114 9.4214 9.5519 9.5532 9.6945 9.7268 9.8010 9.8169 9.9484 9.9649 9.9818 9.9951 10.0307 10.0833 10.1122 10.1229 10.8552 10.8786 11.0222 11.0485 11.1419 11.1827 11.3248 11.3295 11.4008 11.4042 11.4327 11.4414 k = 0.3707 0.5000 0.3707 ( 2086 PWs) bands (ev): -0.2269 -0.2267 5.7407 5.7539 5.8600 5.8768 5.9976 6.0001 7.9376 7.9433 8.1218 8.1292 8.1332 8.1389 8.6075 8.6091 9.3938 9.4047 9.5520 9.5539 9.6806 9.7120 9.7974 9.8114 9.9170 9.9359 9.9857 9.9997 10.0132 10.0646 10.1019 10.1079 10.8247 10.8491 11.0164 11.0406 11.1455 11.1865 11.3193 11.3247 11.3984 11.4014 11.4273 11.4359 k = 0.3621 0.5000 0.3621 ( 2086 PWs) bands (ev): -0.2316 -0.2314 5.7198 5.7324 5.8636 5.8804 6.0139 6.0164 7.9274 7.9334 8.1341 8.1426 8.1466 8.1525 8.5910 8.5929 9.3755 9.3872 9.5495 9.5520 9.6687 9.6993 9.7932 9.8047 9.8790 9.8993 9.9930 9.9983 10.0111 10.0472 10.0950 10.0955 10.7939 10.8195 11.0112 11.0337 11.1492 11.1903 11.3137 11.3197 11.3959 11.3985 11.4221 11.4304 k = 0.3534 0.5000 0.3534 ( 2090 PWs) bands (ev): -0.2368 -0.2365 5.6968 5.7087 5.8680 5.8846 6.0307 6.0333 7.9171 7.9235 8.1468 8.1564 8.1607 8.1668 8.5752 8.5775 9.3569 9.3691 9.5436 9.5464 9.6594 9.6895 9.7870 9.7939 9.8425 9.8638 9.9804 10.0026 10.0148 10.0369 10.0863 10.0944 10.7629 10.7897 11.0067 11.0273 11.1525 11.1934 11.3078 11.3147 11.3929 11.3952 11.4177 11.4250 k = 0.3448 0.5000 0.3448 ( 2078 PWs) bands (ev): -0.2422 -0.2420 5.6716 5.6829 5.8732 5.8896 6.0481 6.0508 7.9071 7.9138 8.1597 8.1705 8.1756 8.1819 8.5606 8.5632 9.3384 9.3509 9.5339 9.5370 9.6522 9.6827 9.7732 9.7765 9.8153 9.8338 9.9660 10.0018 10.0072 10.0385 10.0858 10.0998 10.7318 10.7600 11.0027 11.0217 11.1547 11.1953 11.3019 11.3096 11.3896 11.3917 11.4142 11.4203 k = 0.3362 0.5000 0.3362 ( 2078 PWs) bands (ev): -0.2481 -0.2479 5.6443 5.6549 5.8792 5.8954 6.0659 6.0686 7.8973 7.9044 8.1728 8.1847 8.1910 8.1976 8.5468 8.5498 9.3199 9.3327 9.5207 9.5241 9.6439 9.6757 9.7433 9.7607 9.7990 9.8128 9.9523 9.9841 10.0097 10.0379 10.0956 10.1110 10.7005 10.7302 10.9990 11.0164 11.1553 11.1951 11.2959 11.3044 11.3855 11.3878 11.4119 11.4161 k = 0.3276 0.5000 0.3276 ( 2078 PWs) bands (ev): -0.2545 -0.2541 5.6148 5.6246 5.8861 5.9020 6.0840 6.0867 7.8881 7.8955 8.1859 8.1989 8.2070 8.2139 8.5341 8.5374 9.3018 9.3147 9.5049 9.5088 9.6296 9.6593 9.7212 9.7459 9.7858 9.7988 9.9395 9.9657 10.0115 10.0351 10.1120 10.1264 10.6692 10.7004 10.9956 11.0116 11.1539 11.1927 11.2899 11.2991 11.3808 11.3835 11.4107 11.4127 k = 0.3190 0.5000 0.3190 ( 2074 PWs) bands (ev): -0.2611 -0.2608 5.5833 5.5924 5.8939 5.9094 6.1024 6.1051 7.8796 7.8872 8.1989 8.2131 8.2235 8.2309 8.5224 8.5261 9.2842 9.2971 9.4874 9.4923 9.6053 9.6268 9.7163 9.7398 9.7722 9.7870 9.9277 9.9472 10.0141 10.0331 10.1316 10.1448 10.6379 10.6709 10.9924 11.0071 11.1504 11.1880 11.2840 11.2939 11.3756 11.3787 11.4100 11.4102 k = 0.3103 0.5000 0.3103 ( 2082 PWs) bands (ev): -0.2682 -0.2678 5.5497 5.5581 5.9024 5.9176 6.1209 6.1236 7.8719 7.8797 8.2118 8.2271 8.2405 8.2485 8.5116 8.5157 9.2673 9.2800 9.4692 9.4753 9.5726 9.5865 9.7205 9.7429 9.7572 9.7746 9.9170 9.9287 10.0182 10.0330 10.1529 10.1652 10.6068 10.6415 10.9893 11.0028 11.1445 11.1807 11.2782 11.2885 11.3700 11.3735 11.4076 11.4099 k = 0.3017 0.5000 0.3017 ( 2084 PWs) bands (ev): -0.2757 -0.2753 5.5143 5.5219 5.9119 5.9268 6.1395 6.1421 7.8651 7.8731 8.2243 8.2407 8.2579 8.2666 8.5018 8.5063 9.2512 9.2638 9.4509 9.4585 9.5353 9.5438 9.7271 9.7419 9.7510 9.7623 9.9077 9.9105 10.0241 10.0354 10.1754 10.1870 10.5760 10.6126 10.9863 10.9987 11.1364 11.1713 11.2726 11.2833 11.3643 11.3679 11.4054 11.4094 k = 0.2931 0.5000 0.2931 ( 2084 PWs) bands (ev): -0.2835 -0.2831 5.4771 5.4841 5.9223 5.9368 6.1581 6.1606 7.8594 7.8675 8.2363 8.2538 8.2759 8.2852 8.4928 8.4978 9.2361 9.2484 9.4331 9.4423 9.4959 9.5007 9.7202 9.7400 9.7437 9.7681 9.8926 9.9004 10.0316 10.0401 10.1986 10.2098 10.5457 10.5842 10.9834 10.9949 11.1263 11.1598 11.2671 11.2782 11.3584 11.3621 11.4030 11.4084 k = 0.2845 0.5000 0.2845 ( 2084 PWs) bands (ev): -0.2917 -0.2912 5.4384 5.4447 5.9336 5.9477 6.1765 6.1790 7.8547 7.8629 8.2475 8.2662 8.2942 8.3042 8.4846 8.4901 9.2220 9.2339 9.4161 9.4271 9.4558 9.4578 9.7018 9.7271 9.7481 9.7845 9.8751 9.8960 10.0408 10.0469 10.2224 10.2333 10.5161 10.5566 10.9805 10.9912 11.1144 11.1465 11.2619 11.2732 11.3524 11.3562 11.4001 11.4066 k = 0.2759 0.5000 0.2759 ( 2080 PWs) bands (ev): -0.3002 -0.2997 5.3983 5.4039 5.9458 5.9595 6.1947 6.1971 7.8513 7.8595 8.2580 8.2777 8.3130 8.3238 8.4771 8.4832 9.2090 9.2205 9.4000 9.4130 9.4157 9.4159 9.6819 9.7089 9.7548 9.8027 9.8587 9.8956 10.0512 10.0555 10.2466 10.2573 10.4873 10.5298 10.9775 10.9876 11.1009 11.1316 11.2569 11.2684 11.3466 11.3504 11.3966 11.4038 k = 0.2672 0.5000 0.2672 ( 2084 PWs) bands (ev): -0.3091 -0.3085 5.3570 5.3620 5.9589 5.9722 6.2127 6.2150 7.8489 7.8571 8.2673 8.2881 8.3321 8.3437 8.4703 8.4770 9.1970 9.2080 9.3739 9.3764 9.3862 9.4003 9.6612 9.6896 9.7582 9.8179 9.8473 9.9002 10.0628 10.0655 10.2711 10.2815 10.4596 10.5042 10.9743 10.9840 11.0859 11.1154 11.2520 11.2636 11.3405 11.3443 11.3921 11.3998 k = 0.2586 0.5000 0.2586 ( 2084 PWs) bands (ev): -0.3182 -0.3175 5.3147 5.3190 5.9729 5.9857 6.2303 6.2325 7.8476 7.8557 8.2753 8.2972 8.3517 8.3640 8.4643 8.4716 9.1860 9.1966 9.3345 9.3382 9.3726 9.3890 9.6399 9.6695 9.7578 9.8137 9.8572 9.9103 10.0751 10.0767 10.2955 10.3055 10.4335 10.4798 10.9708 10.9806 11.0699 11.0979 11.2473 11.2590 11.3349 11.3386 11.3868 11.3948 k = 0.2500 0.5000 0.2500 ( 2084 PWs) bands (ev): -0.3275 -0.3269 5.2715 5.2754 5.9877 6.0001 6.2474 6.2495 7.8473 7.8554 8.2817 8.3046 8.3716 8.3847 8.4590 8.4671 9.1760 9.1861 9.2964 9.3013 9.3607 9.3793 9.6184 9.6489 9.7538 9.7984 9.8799 9.9254 10.0882 10.0888 10.3198 10.3286 10.4098 10.4570 10.9668 10.9771 11.0531 11.0794 11.2427 11.2545 11.3295 11.3333 11.3806 11.3886 k = 0.2414 0.5000 0.2414 ( 2084 PWs) bands (ev): -0.3372 -0.3365 5.2278 5.2311 6.0034 6.0152 6.2640 6.2661 7.8481 7.8560 8.2864 8.3101 8.3920 8.4056 8.4544 8.4635 9.1670 9.1766 9.2603 9.2662 9.3504 9.3710 9.5966 9.6279 9.7469 9.7812 9.9056 9.9445 10.1015 10.1018 10.3437 10.3479 10.3916 10.4363 10.9621 10.9737 11.0361 11.0600 11.2383 11.2499 11.3245 11.3284 11.3735 11.3815 k = 0.2328 0.5000 0.2328 ( 2080 PWs) bands (ev): -0.3470 -0.3462 5.1838 5.1866 6.0198 6.0312 6.2801 6.2820 7.8496 7.8574 8.2889 8.3135 8.4127 8.4264 8.4506 8.4613 9.1590 9.1679 9.2265 9.2331 9.3415 9.3644 9.5749 9.6068 9.7378 9.7635 9.9328 9.9662 10.1147 10.1157 10.3505 10.3667 10.3921 10.4183 10.9560 10.9704 11.0194 11.0398 11.2339 11.2454 11.3202 11.3242 11.3657 11.3736 k = 0.2241 0.5000 0.2241 ( 2084 PWs) bands (ev): -0.3569 -0.3562 5.1395 5.1419 6.0370 6.0479 6.2956 6.2974 7.8519 7.8595 8.2892 8.3144 8.4338 8.4447 8.4477 8.4629 9.1516 9.1597 9.1954 9.2022 9.3340 9.3592 9.5530 9.5856 9.7273 9.7453 9.9609 9.9895 10.1280 10.1298 10.3379 10.3852 10.4068 10.4103 10.9476 10.9670 11.0042 11.0190 11.2294 11.2406 11.3165 11.3208 11.3572 11.3649 k = 0.2155 0.5000 0.2155 ( 2070 PWs) bands (ev): -0.3670 -0.3662 5.0954 5.0974 6.0549 6.0653 6.3104 6.3121 7.8547 7.8622 8.2871 8.3128 8.4457 8.4520 8.4556 8.4770 9.1450 9.1507 9.1686 9.1740 9.3281 9.3556 9.5316 9.5647 9.7158 9.7270 9.9894 10.0132 10.1415 10.1442 10.3250 10.3834 10.4183 10.4319 10.9361 10.9636 10.9916 10.9977 11.2250 11.2356 11.3136 11.3184 11.3485 11.3559 k = 0.2069 0.5000 0.2069 ( 2078 PWs) bands (ev): -0.3772 -0.3764 5.0514 5.0530 6.0735 6.0834 6.3245 6.3260 7.8579 7.8652 8.2822 8.3083 8.4448 8.4535 8.4775 8.4983 9.1344 9.1379 9.1490 9.1521 9.3230 9.3531 9.5104 9.5440 9.7032 9.7083 10.0172 10.0356 10.1548 10.1589 10.3155 10.3753 10.4386 10.4535 10.9207 10.9595 10.9762 10.9820 11.2200 11.2299 11.3116 11.3166 11.3399 11.3467 k = 0.1983 0.5000 0.1983 ( 2082 PWs) bands (ev): -0.3874 -0.3866 5.0079 5.0092 6.0927 6.1020 6.3378 6.3393 7.8613 7.8684 8.2746 8.3008 8.4452 8.4551 8.4999 8.5211 9.1130 9.1224 9.1359 9.1446 9.3190 9.3518 9.4894 9.5235 9.6893 9.6900 10.0439 10.0555 10.1681 10.1742 10.3113 10.3703 10.4591 10.4744 10.9023 10.9498 10.9600 10.9750 11.2147 11.2238 11.3100 11.3147 11.3325 11.3381 k = 0.1897 0.5000 0.1897 ( 2078 PWs) bands (ev): -0.3977 -0.3968 4.9650 4.9661 6.1124 6.1212 6.3505 6.3518 7.8648 7.8717 8.2644 8.2905 8.4469 8.4577 8.5228 8.5448 9.0931 9.1026 9.1303 9.1390 9.3159 9.3514 9.4689 9.5035 9.6702 9.6764 10.0687 10.0716 10.1814 10.1902 10.3134 10.3700 10.4790 10.4947 10.8820 10.9287 10.9550 10.9697 11.2092 11.2173 11.3080 11.3104 11.3291 11.3314 k = 0.1810 0.5000 0.1810 ( 2084 PWs) bands (ev): -0.4078 -0.4070 4.9229 4.9237 6.1325 6.1408 6.3623 6.3635 7.8680 7.8747 8.2516 8.2773 8.4500 8.4617 8.5461 8.5689 9.0757 9.0848 9.1255 9.1339 9.3132 9.3517 9.4488 9.4840 9.6509 9.6623 10.0830 10.0903 10.1949 10.2066 10.3225 10.3748 10.4980 10.5139 10.8605 10.9058 10.9513 10.9652 11.2032 11.2103 11.3031 11.3037 11.3285 11.3302 k = 0.1724 0.5000 0.1724 ( 2084 PWs) bands (ev): -0.4179 -0.4171 4.8818 4.8824 6.1530 6.1608 6.3734 6.3745 7.8709 7.8775 8.2363 8.2615 8.4548 8.4673 8.5699 8.5936 9.0609 9.0695 9.1211 9.1294 9.3110 9.3525 9.4292 9.4650 9.6318 9.6482 10.0902 10.1083 10.2087 10.2228 10.3384 10.3849 10.5159 10.5321 10.8385 10.8827 10.9479 10.9614 11.1969 11.2029 11.2947 11.2971 11.3299 11.3341 k = 0.1638 0.5000 0.1638 ( 2084 PWs) bands (ev): -0.4279 -0.4271 4.8418 4.8421 6.1739 6.1811 6.3837 6.3847 7.8734 7.8798 8.2189 8.2433 8.4612 8.4744 8.5940 8.6186 9.0486 9.0565 9.1169 9.1251 9.3087 9.3533 9.4101 9.4464 9.6130 9.6341 10.0944 10.1225 10.2227 10.2379 10.3604 10.3998 10.5329 10.5493 10.8164 10.8594 10.9445 10.9579 11.1903 11.1952 11.2865 11.2896 11.3342 11.3399 k = 0.1552 0.5000 0.1552 ( 2084 PWs) bands (ev): -0.4377 -0.4369 4.8031 4.8032 6.1950 6.2017 6.3933 6.3941 7.8753 7.8814 8.1996 8.2231 8.4694 8.4834 8.6186 8.6440 9.0385 9.0457 9.1127 9.1209 9.3060 9.3537 9.3914 9.4285 9.5950 9.6205 10.0970 10.1337 10.2365 10.2517 10.3868 10.4186 10.5488 10.5653 10.7946 10.8363 10.9412 10.9547 11.1835 11.1874 11.2791 11.2825 11.3405 11.3471 k = 0.1466 0.5000 0.1466 ( 2072 PWs) bands (ev): -0.4472 -0.4464 4.7657 4.7657 6.2162 6.2224 6.4021 6.4029 7.8765 7.8824 8.1789 8.2013 8.4795 8.4942 8.6436 8.6699 9.0305 9.0368 9.1088 9.1170 9.3027 9.3531 9.3733 9.4111 9.5783 9.6077 10.0992 10.1430 10.2497 10.2642 10.4158 10.4399 10.5638 10.5804 10.7735 10.8134 10.9381 10.9518 11.1768 11.1796 11.2730 11.2766 11.3482 11.3554 k = 0.1379 0.5000 0.1379 ( 2076 PWs) bands (ev): -0.4565 -0.4557 4.7298 4.7299 6.2375 6.2432 6.4102 6.4109 7.8769 7.8825 8.1571 8.1783 8.4914 8.5068 8.6688 8.6959 9.0240 9.0295 9.1046 9.1128 9.2978 9.3503 9.3556 9.3943 9.5632 9.5958 10.1017 10.1511 10.2620 10.2755 10.4456 10.4617 10.5778 10.5944 10.7537 10.7909 10.9347 10.9488 11.1698 11.1717 11.2687 11.2724 11.3569 11.3645 k = 0.1293 0.5000 0.1293 ( 2076 PWs) bands (ev): -0.4654 -0.4647 4.6955 4.6957 6.2586 6.2638 6.4176 6.4182 7.8763 7.8816 8.1347 8.1546 8.5051 8.5211 8.6943 8.7222 9.0190 9.0237 9.1004 9.1086 9.2913 9.3383 9.3447 9.3783 9.5506 9.5853 10.1051 10.1590 10.2733 10.2856 10.4747 10.4821 10.5911 10.6074 10.7361 10.7693 10.9314 10.9459 11.1629 11.1639 11.2666 11.2705 11.3665 11.3743 k = 0.1207 0.5000 0.1207 ( 2072 PWs) bands (ev): -0.4740 -0.4733 4.6630 4.6632 6.2795 6.2842 6.4244 6.4249 7.8748 7.8797 8.1122 8.1307 8.5206 8.5372 8.7200 8.7486 9.0152 9.0191 9.0960 9.1043 9.2826 9.3216 9.3353 9.3633 9.5410 9.5765 10.1098 10.1672 10.2834 10.2947 10.4989 10.5018 10.6036 10.6196 10.7218 10.7490 10.9282 10.9431 11.1561 11.1563 11.2674 11.2713 11.3767 11.3845 k = 0.1121 0.5000 0.1121 ( 2076 PWs) bands (ev): -0.4823 -0.4816 4.6323 4.6326 6.3000 6.3043 6.4304 6.4309 7.8722 7.8767 8.0899 8.1070 8.5378 8.5549 8.7458 8.7751 9.0122 9.0153 9.0916 9.0999 9.2712 9.3055 9.3217 9.3493 9.5347 9.5696 10.1157 10.1761 10.2924 10.3027 10.5100 10.5252 10.6152 10.6308 10.7118 10.7307 10.9249 10.9402 11.1489 11.1493 11.2713 11.2753 11.3872 11.3949 k = 0.1034 0.5000 0.1034 ( 2068 PWs) bands (ev): -0.4900 -0.4894 4.6036 4.6039 6.3201 6.3239 6.4359 6.4363 7.8687 7.8727 8.0685 8.0840 8.5565 8.5742 8.7718 8.8017 9.0101 9.0125 9.0871 9.0956 9.2569 9.2902 9.3046 9.3355 9.5316 9.5648 10.1232 10.1861 10.3004 10.3098 10.5141 10.5434 10.6261 10.6409 10.7069 10.7156 10.9218 10.9374 11.1419 11.1428 11.2790 11.2830 11.3979 11.4054 k = 0.0948 0.5000 0.0948 ( 2068 PWs) bands (ev): -0.4973 -0.4967 4.5769 4.5773 6.3394 6.3428 6.4409 6.4412 7.8640 7.8674 8.0484 8.0623 8.5766 8.5947 8.7977 8.8282 9.0085 9.0103 9.0827 9.0913 9.2399 9.2754 9.2849 9.3213 9.5311 9.5617 10.1321 10.1969 10.3073 10.3158 10.5111 10.5549 10.6362 10.6497 10.7048 10.7062 10.9187 10.9345 11.1351 11.1365 11.2904 11.2943 11.4084 11.4156 k = 0.0862 0.5000 0.0862 ( 2072 PWs) bands (ev): -0.5041 -0.5035 4.5523 4.5527 6.3579 6.3608 6.4453 6.4456 7.8582 7.8609 8.0299 8.0421 8.5978 8.6162 8.8234 8.8544 9.0073 9.0086 9.0782 9.0870 9.2207 9.2608 9.2632 9.3065 9.5327 9.5603 10.1422 10.2087 10.3131 10.3209 10.5022 10.5583 10.6456 10.6570 10.6995 10.7084 10.9157 10.9316 11.1287 11.1304 11.3055 11.3091 11.4188 11.4256 k = 0.0776 0.5000 0.0776 ( 2068 PWs) bands (ev): -0.5104 -0.5098 4.5299 4.5303 6.3754 6.3780 6.4493 6.4495 7.8515 7.8534 8.0136 8.0241 8.6202 8.6387 8.8491 8.8804 9.0066 9.0073 9.0739 9.0829 9.1998 9.2400 9.2462 9.2913 9.5359 9.5602 10.1537 10.2216 10.3180 10.3251 10.4891 10.5539 10.6545 10.6635 10.6990 10.7115 10.9128 10.9286 11.1228 11.1248 11.3240 11.3273 11.4287 11.4350 k = 0.0690 0.5000 0.0690 ( 2072 PWs) bands (ev): -0.5160 -0.5155 4.5097 4.5100 6.3916 6.3937 6.4529 6.4531 7.8437 7.8449 7.9994 8.0082 8.6432 8.6618 8.8744 8.9059 9.0060 9.0063 9.0697 9.0790 9.1777 9.2158 9.2313 9.2757 9.5399 9.5610 10.1663 10.2352 10.3222 10.3286 10.4735 10.5435 10.6630 10.6695 10.7013 10.7142 10.9101 10.9255 11.1173 11.1195 11.3450 11.3480 11.4379 11.4437 k = 0.0603 0.5000 0.0603 ( 2072 PWs) bands (ev): -0.5211 -0.5207 4.4917 4.4920 6.4063 6.4081 6.4561 6.4563 7.8354 7.8360 7.9874 7.9946 8.6667 8.6851 8.8993 8.9308 9.0055 9.0056 9.0657 9.0756 9.1550 9.1911 9.2163 9.2597 9.5445 9.5624 10.1800 10.2494 10.3256 10.3314 10.4566 10.5292 10.6709 10.6751 10.7045 10.7160 10.9077 10.9224 11.1124 11.1146 11.3678 11.3703 11.4465 11.4517 k = 0.0517 0.5000 0.0517 ( 2076 PWs) bands (ev): -0.5255 -0.5252 4.4760 4.4763 6.4193 6.4207 6.4591 6.4592 7.8268 7.8268 7.9775 7.9833 8.6903 8.7083 8.9236 8.9547 9.0049 9.0054 9.0621 9.0726 9.1321 9.1662 9.2012 9.2434 9.5492 9.5641 10.1945 10.2640 10.3283 10.3335 10.4394 10.5127 10.6782 10.6801 10.7077 10.7166 10.9056 10.9192 11.1081 11.1103 11.3911 11.3931 11.4541 11.4588 k = 0.0431 0.5000 0.0431 ( 2076 PWs) bands (ev): -0.5293 -0.5290 4.4627 4.4630 6.4303 6.4314 6.4619 6.4621 7.8181 7.8184 7.9697 7.9742 8.7135 8.7306 8.9472 8.9773 9.0046 9.0053 9.0587 9.0702 9.1099 9.1419 9.1861 9.2267 9.5538 9.5659 10.2097 10.2783 10.3303 10.3350 10.4229 10.4950 10.6844 10.6846 10.7106 10.7162 10.9039 10.9161 11.1044 11.1064 11.4137 11.4154 11.4608 11.4649 k = 0.0345 0.5000 0.0345 ( 2076 PWs) bands (ev): -0.5324 -0.5322 4.4518 4.4520 6.4390 6.4399 6.4647 6.4649 7.8102 7.8107 7.9637 7.9670 8.7357 8.7514 8.9698 8.9981 9.0044 9.0054 9.0555 9.0684 9.0892 9.1188 9.1716 9.2099 9.5580 9.5675 10.2255 10.2914 10.3316 10.3361 10.4083 10.4768 10.6878 10.6901 10.7128 10.7153 10.9027 10.9131 11.1014 11.1032 11.4344 11.4357 11.4666 11.4701 k = 0.0259 0.5000 0.0259 ( 2080 PWs) bands (ev): -0.5349 -0.5347 4.4433 4.4435 6.4454 6.4459 6.4676 6.4678 7.8037 7.8042 7.9594 7.9617 8.7560 8.7693 8.9906 9.0049 9.0056 9.0159 9.0525 9.0657 9.0725 9.0980 9.1586 9.1932 9.5617 9.5687 10.2415 10.3012 10.3322 10.3367 10.3977 10.4585 10.6905 10.6941 10.7143 10.7144 10.9019 10.9101 11.0991 11.1005 11.4518 11.4530 11.4714 11.4744 k = 0.0172 0.5000 0.0172 ( 2086 PWs) bands (ev): -0.5366 -0.5365 4.4372 4.4374 6.4495 6.4498 6.4701 6.4703 7.7987 7.7991 7.9564 7.9579 8.7731 8.7831 9.0029 9.0057 9.0119 9.0294 9.0494 9.0546 9.0684 9.0809 9.1492 9.1770 9.5647 9.5694 10.2576 10.3045 10.3328 10.3368 10.3939 10.4407 10.6928 10.6964 10.7140 10.7153 10.9017 10.9074 11.0974 11.0984 11.4647 11.4658 11.4752 11.4776 k = 0.0086 0.5000 0.0086 ( 2088 PWs) bands (ev): -0.5377 -0.5376 4.4336 4.4337 6.4517 6.4519 6.4720 6.4721 7.7957 7.7959 7.9548 7.9555 8.7856 8.7911 9.0042 9.0056 9.0267 9.0372 9.0458 9.0464 9.0667 9.0696 9.1462 9.1624 9.5671 9.5694 10.2733 10.2991 10.3343 10.3365 10.3983 10.4239 10.6946 10.6969 10.7143 10.7154 10.9023 10.9052 11.0966 11.0971 11.4722 11.4729 11.4787 11.4800 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -0.5380 -0.5380 4.4324 4.4324 6.4525 6.4525 6.4727 6.4727 7.7948 7.7948 7.9545 7.9545 8.7920 8.7920 9.0050 9.0050 9.0362 9.0362 9.0443 9.0443 9.0655 9.0655 9.1512 9.1512 9.5686 9.5686 10.2877 10.2877 10.3357 10.3357 10.4092 10.4092 10.6961 10.6961 10.7150 10.7150 10.9035 10.9035 11.0965 11.0965 11.4746 11.4746 11.4808 11.4808 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -0.2789 -0.2789 5.7249 5.7249 5.7451 5.7451 6.2143 6.2143 7.6792 7.6792 8.4181 8.4181 8.4417 8.4417 8.7175 8.7175 8.9831 8.9831 9.2501 9.2501 9.4165 9.4165 9.4525 9.4525 9.7963 9.7963 9.8188 9.8188 10.1647 10.1647 10.2035 10.2035 10.2112 10.2112 10.2496 10.2496 10.7326 10.7326 10.9727 10.9727 11.9471 11.9471 11.9798 11.9798 k = 0.5000 0.5000 0.0122 ( 2088 PWs) bands (ev): -0.2788 -0.2788 5.7251 5.7251 5.7453 5.7453 6.2138 6.2138 7.6799 7.6799 8.4174 8.4174 8.4409 8.4409 8.7138 8.7138 8.9875 8.9875 9.2513 9.2513 9.4173 9.4173 9.4533 9.4533 9.7957 9.7957 9.8191 9.8191 10.1581 10.1581 10.2042 10.2042 10.2166 10.2166 10.2519 10.2519 10.7325 10.7325 10.9748 10.9748 11.9469 11.9469 11.9795 11.9795 k = 0.5000 0.5000 0.0244 ( 2080 PWs) bands (ev): -0.2784 -0.2784 5.7258 5.7258 5.7459 5.7459 6.2124 6.2124 7.6820 7.6820 8.4152 8.4152 8.4385 8.4385 8.7036 8.7036 8.9996 8.9996 9.2547 9.2547 9.4190 9.4190 9.4553 9.4553 9.7941 9.7941 9.8196 9.8196 10.1426 10.1426 10.2085 10.2085 10.2271 10.2271 10.2584 10.2584 10.7324 10.7324 10.9808 10.9808 11.9460 11.9460 11.9786 11.9786 k = 0.5000 0.5000 0.0366 ( 2080 PWs) bands (ev): -0.2778 -0.2778 5.7269 5.7269 5.7470 5.7470 6.2101 6.2101 7.6854 7.6854 8.4114 8.4114 8.4346 8.4346 8.6884 8.6884 9.0175 9.0175 9.2604 9.2604 9.4218 9.4218 9.4584 9.4584 9.7917 9.7917 9.8203 9.8203 10.1229 10.1229 10.2164 10.2164 10.2390 10.2390 10.2665 10.2665 10.7329 10.7329 10.9905 10.9905 11.9446 11.9446 11.9771 11.9771 k = 0.5000 0.5000 0.0488 ( 2080 PWs) bands (ev): -0.2770 -0.2770 5.7284 5.7284 5.7485 5.7485 6.2068 6.2068 7.6902 7.6902 8.4062 8.4062 8.4292 8.4292 8.6702 8.6702 9.0392 9.0392 9.2686 9.2686 9.4256 9.4256 9.4628 9.4628 9.7890 9.7890 9.8211 9.8211 10.1011 10.1011 10.2274 10.2274 10.2523 10.2523 10.2745 10.2745 10.7345 10.7345 11.0031 11.0031 11.9425 11.9425 11.9749 11.9749 k = 0.5000 0.5000 0.0610 ( 2080 PWs) bands (ev): -0.2759 -0.2759 5.7304 5.7304 5.7504 5.7504 6.2026 6.2026 7.6962 7.6962 8.3997 8.3997 8.4223 8.4223 8.6504 8.6504 9.0630 9.0630 9.2798 9.2798 9.4304 9.4304 9.4681 9.4681 9.7863 9.7863 9.8223 9.8223 10.0782 10.0782 10.2409 10.2409 10.2667 10.2667 10.2821 10.2821 10.7380 10.7380 11.0183 11.0183 11.9398 11.9398 11.9721 11.9721 k = 0.5000 0.5000 0.0732 ( 2088 PWs) bands (ev): -0.2747 -0.2747 5.7327 5.7327 5.7527 5.7527 6.1975 6.1975 7.7034 7.7034 8.3918 8.3918 8.4141 8.4141 8.6302 8.6302 9.0871 9.0871 9.2939 9.2939 9.4361 9.4361 9.4744 9.4744 9.7840 9.7840 9.8237 9.8237 10.0546 10.0546 10.2556 10.2556 10.2788 10.2788 10.2928 10.2928 10.7439 10.7439 11.0353 11.0353 11.9364 11.9364 11.9686 11.9686 k = 0.5000 0.5000 0.0854 ( 2076 PWs) bands (ev): -0.2732 -0.2732 5.7355 5.7355 5.7554 5.7554 6.1916 6.1916 7.7119 7.7119 8.3829 8.3829 8.4047 8.4047 8.6104 8.6104 9.1110 9.1110 9.3120 9.3120 9.4430 9.4430 9.4817 9.4817 9.7825 9.7825 9.8260 9.8260 10.0307 10.0307 10.2669 10.2669 10.2886 10.2886 10.3105 10.3105 10.7527 10.7527 11.0539 11.0539 11.9323 11.9323 11.9643 11.9643 k = 0.5000 0.5000 0.0976 ( 2076 PWs) bands (ev): -0.2714 -0.2714 5.7385 5.7385 5.7585 5.7585 6.1848 6.1848 7.7215 7.7215 8.3728 8.3728 8.3941 8.3941 8.5914 8.5914 9.1334 9.1334 9.3335 9.3335 9.4507 9.4507 9.4898 9.4898 9.7818 9.7818 9.8288 9.8288 10.0067 10.0067 10.2683 10.2683 10.3052 10.3052 10.3319 10.3319 10.7643 10.7643 11.0735 11.0735 11.9271 11.9271 11.9584 11.9584 k = 0.5000 0.5000 0.1098 ( 2068 PWs) bands (ev): -0.2695 -0.2695 5.7420 5.7420 5.7618 5.7618 6.1772 6.1772 7.7320 7.7320 8.3617 8.3617 8.3826 8.3826 8.5737 8.5737 9.1542 9.1542 9.3587 9.3587 9.4593 9.4593 9.4986 9.4986 9.7823 9.7823 9.8327 9.8327 9.9829 9.9829 10.2632 10.2632 10.3268 10.3268 10.3555 10.3555 10.7787 10.7787 11.0940 11.0940 11.9200 11.9200 11.9461 11.9461 k = 0.5000 0.5000 0.1220 ( 2072 PWs) bands (ev): -0.2675 -0.2675 5.7457 5.7457 5.7655 5.7655 6.1688 6.1688 7.7434 7.7434 8.3498 8.3498 8.3701 8.3701 8.5576 8.5576 9.1731 9.1731 9.3871 9.3871 9.4687 9.4687 9.5080 9.5080 9.7840 9.7840 9.8375 9.8375 9.9593 9.9593 10.2543 10.2543 10.3508 10.3508 10.3807 10.3807 10.7955 10.7955 11.1148 11.1148 11.9066 11.9066 11.9284 11.9284 k = 0.5000 0.5000 0.1341 ( 2072 PWs) bands (ev): -0.2652 -0.2652 5.7497 5.7497 5.7694 5.7694 6.1595 6.1595 7.7556 7.7556 8.3370 8.3370 8.3568 8.3568 8.5433 8.5433 9.1906 9.1906 9.4180 9.4180 9.4790 9.4790 9.5183 9.5183 9.7868 9.7868 9.8435 9.8435 9.9363 9.9363 10.2427 10.2427 10.3764 10.3764 10.4072 10.4072 10.8145 10.8145 11.1359 11.1359 11.8827 11.8827 11.9170 11.9170 k = 0.5000 0.5000 0.1463 ( 2072 PWs) bands (ev): -0.2628 -0.2628 5.7539 5.7539 5.7736 5.7736 6.1496 6.1496 7.7685 7.7685 8.3237 8.3237 8.3429 8.3429 8.5311 8.5311 9.2069 9.2069 9.4504 9.4504 9.4903 9.4903 9.5296 9.5296 9.7906 9.7906 9.8506 9.8506 9.9142 9.9142 10.2292 10.2292 10.4033 10.4033 10.4350 10.4350 10.8353 10.8353 11.1570 11.1570 11.8529 11.8529 11.9083 11.9083 k = 0.5000 0.5000 0.1585 ( 2080 PWs) bands (ev): -0.2602 -0.2602 5.7584 5.7584 5.7780 5.7780 6.1390 6.1390 7.7819 7.7819 8.3097 8.3097 8.3283 8.3283 8.5211 8.5211 9.2223 9.2223 9.4823 9.4823 9.5032 9.5032 9.5427 9.5427 9.7949 9.7949 9.8589 9.8589 9.8936 9.8936 10.2141 10.2141 10.4311 10.4311 10.4637 10.4637 10.8574 10.8574 11.1780 11.1780 11.8204 11.8204 11.8998 11.8998 k = 0.5000 0.5000 0.1707 ( 2076 PWs) bands (ev): -0.2575 -0.2575 5.7631 5.7631 5.7826 5.7826 6.1279 6.1279 7.7956 7.7956 8.2954 8.2954 8.3134 8.3134 8.5134 8.5134 9.2373 9.2373 9.5077 9.5077 9.5214 9.5214 9.5598 9.5598 9.7985 9.7985 9.8684 9.8684 9.8758 9.8758 10.1978 10.1978 10.4599 10.4599 10.4932 10.4932 10.8808 10.8808 11.1988 11.1988 11.7859 11.7859 11.8909 11.8909 k = 0.5000 0.5000 0.1829 ( 2076 PWs) bands (ev): -0.2546 -0.2546 5.7679 5.7679 5.7873 5.7873 6.1162 6.1162 7.8097 7.8097 8.2807 8.2807 8.2982 8.2982 8.5081 8.5081 9.2518 9.2518 9.5239 9.5239 9.5431 9.5431 9.5848 9.5848 9.7988 9.7988 9.8630 9.8630 9.8793 9.8793 10.1808 10.1808 10.4894 10.4894 10.5235 10.5235 10.9049 10.9049 11.2193 11.2193 11.7499 11.7499 11.8813 11.8813 k = 0.5000 0.5000 0.1951 ( 2076 PWs) bands (ev): -0.2517 -0.2517 5.7729 5.7729 5.7921 5.7921 6.1040 6.1040 7.8238 7.8238 8.2657 8.2657 8.2827 8.2827 8.5053 8.5053 9.2661 9.2661 9.5383 9.5383 9.5605 9.5605 9.6176 9.6176 9.7926 9.7926 9.8590 9.8590 9.8910 9.8910 10.1634 10.1634 10.5195 10.5195 10.5543 10.5543 10.9297 10.9297 11.2394 11.2394 11.7126 11.7126 11.8710 11.8710 k = 0.5000 0.5000 0.2073 ( 2076 PWs) bands (ev): -0.2486 -0.2486 5.7779 5.7779 5.7970 5.7970 6.0914 6.0914 7.8378 7.8378 8.2506 8.2506 8.2671 8.2671 8.5050 8.5050 9.2804 9.2804 9.5529 9.5529 9.5756 9.5756 9.6541 9.6541 9.7801 9.7801 9.8633 9.8633 9.9038 9.9038 10.1457 10.1457 10.5500 10.5500 10.5855 10.5855 10.9548 10.9548 11.2589 11.2589 11.6744 11.6744 11.8598 11.8598 k = 0.5000 0.5000 0.2195 ( 2076 PWs) bands (ev): -0.2455 -0.2455 5.7830 5.7830 5.8020 5.8020 6.0785 6.0785 7.8517 7.8517 8.2355 8.2355 8.2515 8.2515 8.5072 8.5072 9.2946 9.2946 9.5679 9.5679 9.5901 9.5901 9.6917 9.6917 9.7648 9.7648 9.8727 9.8727 9.9174 9.9174 10.1280 10.1280 10.5808 10.5808 10.6170 10.6170 10.9802 10.9802 11.2779 11.2779 11.6356 11.6356 11.8478 11.8478 k = 0.5000 0.5000 0.2317 ( 2076 PWs) bands (ev): -0.2424 -0.2424 5.7881 5.7881 5.8070 5.8070 6.0653 6.0653 7.8654 7.8654 8.2204 8.2204 8.2359 8.2359 8.5118 8.5118 9.3087 9.3087 9.5831 9.5831 9.6048 9.6048 9.7270 9.7270 9.7513 9.7513 9.8850 9.8850 9.9319 9.9319 10.1107 10.1107 10.6118 10.6118 10.6487 10.6487 11.0055 11.0055 11.2961 11.2961 11.5963 11.5963 11.8349 11.8349 k = 0.5000 0.5000 0.2439 ( 2076 PWs) bands (ev): -0.2392 -0.2392 5.7932 5.7932 5.8119 5.8119 6.0520 6.0520 7.8786 7.8786 8.2054 8.2054 8.2205 8.2205 8.5188 8.5188 9.3229 9.3229 9.5985 9.5985 9.6198 9.6198 9.7279 9.7279 9.7725 9.7725 9.8991 9.8991 9.9470 9.9470 10.0939 10.0939 10.6430 10.6430 10.6806 10.6806 11.0308 11.0308 11.3136 11.3136 11.5570 11.5570 11.8210 11.8210 k = 0.5000 0.5000 0.2561 ( 2084 PWs) bands (ev): -0.2360 -0.2360 5.7982 5.7982 5.8168 5.8168 6.0385 6.0385 7.8914 7.8914 8.1906 8.1906 8.2053 8.2053 8.5281 8.5281 9.3368 9.3368 9.6137 9.6137 9.6349 9.6349 9.7137 9.7137 9.8096 9.8096 9.9143 9.9143 9.9623 9.9623 10.0781 10.0781 10.6742 10.6742 10.7124 10.7124 11.0559 11.0559 11.3304 11.3304 11.5178 11.5178 11.8060 11.8060 k = 0.5000 0.5000 0.2683 ( 2084 PWs) bands (ev): -0.2328 -0.2328 5.8032 5.8032 5.8216 5.8216 6.0251 6.0251 7.9038 7.9038 8.1761 8.1761 8.1904 8.1904 8.5395 8.5395 9.3509 9.3509 9.6280 9.6280 9.6496 9.6496 9.7013 9.7013 9.8470 9.8470 9.9305 9.9305 9.9776 9.9776 10.0642 10.0642 10.7054 10.7054 10.7442 10.7442 11.0805 11.0805 11.3460 11.3460 11.4794 11.4794 11.7900 11.7900 k = 0.5000 0.5000 0.2805 ( 2068 PWs) bands (ev): -0.2296 -0.2296 5.8081 5.8081 5.8263 5.8263 6.0119 6.0119 7.9156 7.9156 8.1619 8.1619 8.1759 8.1759 8.5528 8.5528 9.3650 9.3650 9.6391 9.6391 9.6620 9.6620 9.6959 9.6959 9.8835 9.8835 9.9468 9.9468 9.9919 9.9919 10.0540 10.0540 10.7366 10.7366 10.7759 10.7759 11.1048 11.1048 11.3605 11.3605 11.4425 11.4425 11.7731 11.7732 k = 0.5000 0.5000 0.2927 ( 2068 PWs) bands (ev): -0.2264 -0.2264 5.8128 5.8128 5.8309 5.8309 5.9987 5.9987 7.9268 7.9268 8.1482 8.1482 8.1618 8.1618 8.5677 8.5677 9.3788 9.3788 9.6405 9.6405 9.6727 9.6727 9.7024 9.7024 9.9185 9.9185 9.9615 9.9615 10.0035 10.0035 10.0506 10.0506 10.7676 10.7676 10.8073 10.8073 11.1284 11.1284 11.3721 11.3721 11.4087 11.4087 11.7549 11.7549 k = 0.5000 0.5000 0.3049 ( 2072 PWs) bands (ev): -0.2234 -0.2234 5.8174 5.8174 5.8352 5.8352 5.9857 5.9857 7.9375 7.9375 8.1348 8.1348 8.1481 8.1481 8.5840 8.5840 9.3924 9.3924 9.6327 9.6327 9.6859 9.6859 9.7165 9.7165 9.9509 9.9509 9.9702 9.9702 10.0149 10.0149 10.0571 10.0571 10.7983 10.7983 10.8384 10.8384 11.1515 11.1515 11.3641 11.3641 11.3951 11.3951 11.7358 11.7358 k = 0.5000 0.5000 0.3171 ( 2072 PWs) bands (ev): -0.2204 -0.2204 5.8218 5.8218 5.8394 5.8394 5.9731 5.9731 7.9476 7.9476 8.1220 8.1220 8.1351 8.1351 8.6014 8.6014 9.4056 9.4056 9.6215 9.6215 9.7005 9.7005 9.7330 9.7330 9.9662 9.9662 9.9834 9.9834 10.0324 10.0324 10.0709 10.0709 10.8288 10.8288 10.8693 10.8693 11.1738 11.1738 11.3348 11.3348 11.4040 11.4040 11.7154 11.7154 k = 0.5000 0.5000 0.3293 ( 2072 PWs) bands (ev): -0.2175 -0.2175 5.8260 5.8260 5.8434 5.8434 5.9610 5.9610 7.9571 7.9571 8.1098 8.1098 8.1226 8.1226 8.6197 8.6197 9.4185 9.4185 9.6098 9.6098 9.7154 9.7154 9.7500 9.7500 9.9594 9.9594 10.0098 10.0098 10.0559 10.0559 10.0879 10.0879 10.8590 10.8590 10.8997 10.8997 11.1953 11.1953 11.3053 11.3053 11.4144 11.4144 11.6939 11.6940 k = 0.5000 0.5000 0.3415 ( 2072 PWs) bands (ev): -0.2147 -0.2147 5.8300 5.8300 5.8471 5.8471 5.9494 5.9494 7.9661 7.9661 8.0982 8.0982 8.1109 8.1109 8.6385 8.6385 9.4310 9.4310 9.5982 9.5982 9.7301 9.7301 9.7667 9.7667 9.9500 9.9500 10.0347 10.0347 10.0823 10.0823 10.1064 10.1064 10.8889 10.8889 10.9297 10.9297 11.2160 11.2160 11.2784 11.2784 11.4242 11.4242 11.6713 11.6713 k = 0.5000 0.5000 0.3537 ( 2072 PWs) bands (ev): -0.2121 -0.2121 5.8337 5.8337 5.8505 5.8505 5.9385 5.9385 7.9744 7.9744 8.0873 8.0873 8.0998 8.0998 8.6576 8.6576 9.4430 9.4430 9.5871 9.5871 9.7443 9.7443 9.7826 9.7826 9.9403 9.9403 10.0583 10.0583 10.1092 10.1092 10.1255 10.1255 10.9184 10.9184 10.9592 10.9592 11.2357 11.2357 11.2547 11.2547 11.4332 11.4332 11.6476 11.6476 k = 0.5000 0.5000 0.3659 ( 2072 PWs) bands (ev): -0.2096 -0.2096 5.8372 5.8372 5.8535 5.8535 5.9282 5.9282 7.9822 7.9822 8.0771 8.0771 8.0895 8.0895 8.6765 8.6765 9.4544 9.4544 9.5767 9.5767 9.7579 9.7579 9.7975 9.7975 9.9309 9.9309 10.0812 10.0812 10.1354 10.1354 10.1448 10.1448 10.9476 10.9476 10.9883 10.9883 11.2345 11.2345 11.2544 11.2544 11.4411 11.4411 11.6229 11.6229 k = 0.5000 0.5000 0.3780 ( 2072 PWs) bands (ev): -0.2072 -0.2072 5.8405 5.8405 5.8562 5.8562 5.9187 5.9187 7.9894 7.9894 8.0676 8.0676 8.0800 8.0800 8.6951 8.6951 9.4651 9.4651 9.5671 9.5671 9.7708 9.7708 9.8109 9.8109 9.9226 9.9226 10.1036 10.1036 10.1600 10.1600 10.1637 10.1637 10.9764 10.9764 11.0169 11.0169 11.2187 11.2187 11.2720 11.2720 11.4481 11.4481 11.5972 11.5972 k = 0.5000 0.5000 0.3902 ( 2076 PWs) bands (ev): -0.2051 -0.2051 5.8435 5.8435 5.8585 5.8585 5.9102 5.9102 7.9959 7.9959 8.0590 8.0590 8.0713 8.0713 8.7129 8.7129 9.4750 9.4750 9.5584 9.5584 9.7827 9.7827 9.8225 9.8225 9.9156 9.9156 10.1256 10.1256 10.1819 10.1819 10.1826 10.1826 11.0049 11.0049 11.0449 11.0449 11.2072 11.2072 11.2883 11.2883 11.4539 11.4539 11.5706 11.5706 k = 0.5000 0.5000 0.4024 ( 2076 PWs) bands (ev): -0.2031 -0.2031 5.8461 5.8461 5.8602 5.8602 5.9027 5.9027 8.0018 8.0018 8.0511 8.0511 8.0635 8.0635 8.7298 8.7298 9.4841 9.4841 9.5505 9.5505 9.7936 9.7936 9.8319 9.8319 9.9103 9.9103 10.1469 10.1469 10.1994 10.1994 10.2026 10.2026 11.0330 11.0330 11.0725 11.0725 11.2004 11.2004 11.3033 11.3033 11.4586 11.4586 11.5434 11.5434 k = 0.5000 0.5000 0.4146 ( 2076 PWs) bands (ev): -0.2013 -0.2013 5.8485 5.8485 5.8613 5.8613 5.8964 5.8964 8.0070 8.0070 8.0442 8.0442 8.0567 8.0567 8.7455 8.7455 9.4924 9.4924 9.5435 9.5435 9.8035 9.8035 9.8388 9.8388 9.9069 9.9069 10.1673 10.1673 10.2153 10.2153 10.2202 10.2202 11.0607 11.0607 11.0994 11.0994 11.1983 11.1983 11.3169 11.3169 11.4621 11.4621 11.5158 11.5158 k = 0.5000 0.5000 0.4268 ( 2076 PWs) bands (ev): -0.1998 -0.1998 5.8506 5.8506 5.8617 5.8617 5.8915 5.8915 8.0114 8.0114 8.0381 8.0381 8.0508 8.0508 8.7596 8.7596 9.4997 9.4997 9.5375 9.5375 9.8122 9.8122 9.8431 9.8431 9.9057 9.9057 10.1864 10.1864 10.2292 10.2292 10.2354 10.2354 11.0880 11.0880 11.1258 11.1258 11.2007 11.2007 11.3289 11.3289 11.4634 11.4634 11.4881 11.4881 k = 0.5000 0.5000 0.4390 ( 2076 PWs) bands (ev): -0.1984 -0.1984 5.8524 5.8524 5.8613 5.8613 5.8880 5.8880 8.0150 8.0150 8.0329 8.0329 8.0461 8.0461 8.7720 8.7720 9.5060 9.5060 9.5323 9.5323 9.8197 9.8197 9.8451 9.8451 9.9062 9.9062 10.2040 10.2040 10.2407 10.2407 10.2483 10.2483 11.1145 11.1145 11.1514 11.1514 11.2072 11.2072 11.3391 11.3391 11.4572 11.4573 11.4632 11.4632 k = 0.5000 0.5000 0.4512 ( 2072 PWs) bands (ev): -0.1973 -0.1973 5.8539 5.8539 5.8603 5.8603 5.8858 5.8858 8.0177 8.0177 8.0286 8.0286 8.0424 8.0424 8.7825 8.7825 9.5112 9.5112 9.5281 9.5281 9.8259 9.8259 9.8454 9.8454 9.9077 9.9077 10.2196 10.2196 10.2494 10.2494 10.2591 10.2591 11.1400 11.1400 11.1761 11.1761 11.2170 11.2170 11.3470 11.3470 11.4328 11.4328 11.4453 11.4453 k = 0.5000 0.5000 0.4634 ( 2072 PWs) bands (ev): -0.1964 -0.1964 5.8550 5.8550 5.8590 5.8590 5.8845 5.8845 8.0195 8.0195 8.0253 8.0253 8.0399 8.0399 8.7909 8.7909 9.5153 9.5153 9.5248 9.5248 9.8311 9.8311 9.8448 9.8448 9.9097 9.9097 10.2328 10.2328 10.2553 10.2553 10.2677 10.2677 11.1636 11.1636 11.1995 11.1995 11.2288 11.2288 11.3519 11.3519 11.4087 11.4087 11.4229 11.4229 k = 0.5000 0.5000 0.4756 ( 2056 PWs) bands (ev): -0.1958 -0.1958 5.8559 5.8559 5.8578 5.8578 5.8839 5.8839 8.0205 8.0205 8.0230 8.0230 8.0386 8.0386 8.7970 8.7970 9.5184 9.5184 9.5225 9.5225 9.8352 9.8352 9.8438 9.8438 9.9115 9.9115 10.2436 10.2436 10.2586 10.2586 10.2740 10.2740 11.1838 11.1838 11.2210 11.2210 11.2405 11.2405 11.3520 11.3520 11.3903 11.3903 11.4020 11.4020 k = 0.5000 0.5000 0.4878 ( 2016 PWs) bands (ev): -0.1952 -0.1952 5.8566 5.8566 5.8571 5.8571 5.8839 5.8839 8.0212 8.0212 8.0218 8.0218 8.0381 8.0381 8.8009 8.8009 9.5204 9.5204 9.5216 9.5216 9.8384 9.8384 9.8425 9.8425 9.9128 9.9128 10.2517 10.2517 10.2592 10.2592 10.2778 10.2778 11.1982 11.1982 11.2388 11.2388 11.2490 11.2490 11.3464 11.3464 11.3816 11.3816 11.3865 11.3865 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -0.1951 -0.1951 5.8568 5.8568 5.8568 5.8568 5.8838 5.8838 8.0213 8.0213 8.0213 8.0213 8.0379 8.0379 8.8021 8.8021 9.5211 9.5211 9.5211 9.5211 9.8408 9.8408 9.8408 9.8408 9.9133 9.9133 10.2569 10.2569 10.2569 10.2569 10.2791 10.2791 11.2033 11.2033 11.2491 11.2491 11.2491 11.2491 11.3423 11.3423 11.3800 11.3800 11.3800 11.3800 Writing output data file Fe4C.save init_run : 0.66s CPU 0.39s WALL ( 1 calls) electrons : 200.74s CPU 122.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 200.73s CPU 122.70s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.21s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 316 calls) cegterg : 176.66s CPU 107.95s WALL ( 374 calls) Called by sum_band: Called by *egterg: h_psi : 89.46s CPU 55.13s WALL ( 6011 calls) s_psi : 10.39s CPU 5.78s WALL ( 6011 calls) g_psi : 0.19s CPU 0.12s WALL ( 5321 calls) cdiaghg : 77.98s CPU 47.50s WALL ( 5637 calls) cegterg:over : 7.38s CPU 4.17s WALL ( 5321 calls) cegterg:upda : 4.72s CPU 2.71s WALL ( 5321 calls) cegterg:last : 2.84s CPU 1.69s WALL ( 1218 calls) cdiaghg:chol : 4.17s CPU 2.53s WALL ( 5637 calls) cdiaghg:inve : 2.18s CPU 1.40s WALL ( 5637 calls) cdiaghg:para : 4.34s CPU 2.67s WALL ( 11274 calls) Called by h_psi: h_psi:vloc : 66.34s CPU 41.84s WALL ( 6011 calls) h_psi:vnl : 22.94s CPU 13.17s WALL ( 6011 calls) add_vuspsi : 14.76s CPU 8.13s WALL ( 6011 calls) General routines calbec : 8.15s CPU 5.02s WALL ( 6011 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 61.54s CPU 38.90s WALL ( 709316 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.20s CPU 0.36s WALL ( 632 calls) Parallel routines fft_scatter : 39.38s CPU 24.22s WALL ( 709339 calls) PWSCF : 3m31.30s CPU 2m22.05s WALL This run was terminated on: 15:44: 1 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=