Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:26:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./C3N4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 18 5 845 328 57 Max 36 19 6 848 343 64 Sum 1093 593 185 27081 10779 1935 bravais-lattice index = 14 lattice parameter (alat) = 6.4689 a.u. unit-cell volume = 270.7032 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.468910 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 C read from file: /home/autes/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 PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0108696 -0.0000000), wk = 0.0028249 k( 3) = ( 0.0000000 0.0217391 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0000000 0.0326087 -0.0000000), wk = 0.0028249 k( 5) = ( 0.0000000 0.0434783 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0000000 0.0543478 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0028249 k( 8) = ( 0.0000000 0.0760870 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0000000 0.0869565 -0.0000000), wk = 0.0028249 k( 10) = ( 0.0000000 0.0978261 -0.0000000), wk = 0.0028249 k( 11) = ( 0.0000000 0.1086957 -0.0000000), wk = 0.0028249 k( 12) = ( 0.0000000 0.1195652 -0.0000000), wk = 0.0028249 k( 13) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0028249 k( 14) = ( 0.0000000 0.1413043 -0.0000000), wk = 0.0028249 k( 15) = ( 0.0000000 0.1521739 -0.0000000), wk = 0.0028249 k( 16) = ( 0.0000000 0.1630435 -0.0000000), wk = 0.0028249 k( 17) = ( 0.0000000 0.1739130 -0.0000000), wk = 0.0028249 k( 18) = ( 0.0000000 0.1847826 -0.0000000), wk = 0.0028249 k( 19) = ( 0.0000000 0.1956522 -0.0000000), wk = 0.0028249 k( 20) = ( 0.0000000 0.2065217 -0.0000000), wk = 0.0028249 k( 21) = ( 0.0000000 0.2173913 -0.0000000), wk = 0.0028249 k( 22) = ( 0.0000000 0.2282609 -0.0000000), wk = 0.0028249 k( 23) = ( 0.0000000 0.2391304 -0.0000000), wk = 0.0028249 k( 24) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0028249 k( 25) = ( 0.0000000 0.2608696 -0.0000000), wk = 0.0028249 k( 26) = ( 0.0000000 0.2717391 -0.0000000), wk = 0.0028249 k( 27) = ( 0.0000000 0.2826087 -0.0000000), wk = 0.0028249 k( 28) = ( 0.0000000 0.2934783 -0.0000000), wk = 0.0028249 k( 29) = ( 0.0000000 0.3043478 -0.0000000), wk = 0.0028249 k( 30) = ( 0.0000000 0.3152174 -0.0000000), wk = 0.0028249 k( 31) = ( 0.0000000 0.3260870 -0.0000000), wk = 0.0028249 k( 32) = ( 0.0000000 0.3369565 -0.0000000), wk = 0.0028249 k( 33) = ( 0.0000000 0.3478261 -0.0000000), wk = 0.0028249 k( 34) = ( 0.0000000 0.3586956 -0.0000000), wk = 0.0028249 k( 35) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0028249 k( 36) = ( 0.0000000 0.3804348 -0.0000000), wk = 0.0028249 k( 37) = ( 0.0000000 0.3913044 -0.0000000), wk = 0.0028249 k( 38) = ( 0.0000000 0.4021739 -0.0000000), wk = 0.0028249 k( 39) = ( 0.0000000 0.4130435 -0.0000000), wk = 0.0028249 k( 40) = ( 0.0000000 0.4239130 -0.0000000), wk = 0.0028249 k( 41) = ( 0.0000000 0.4347826 -0.0000000), wk = 0.0028249 k( 42) = ( 0.0000000 0.4456522 -0.0000000), wk = 0.0028249 k( 43) = ( 0.0000000 0.4565217 -0.0000000), wk = 0.0028249 k( 44) = ( 0.0000000 0.4673913 -0.0000000), wk = 0.0028249 k( 45) = ( 0.0000000 0.4782609 -0.0000000), wk = 0.0028249 k( 46) = ( 0.0000000 0.4891304 -0.0000000), wk = 0.0028249 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 49) = ( 0.0108696 0.5000000 -0.0000000), wk = 0.0028249 k( 50) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0028249 k( 51) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0028249 k( 52) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0028249 k( 53) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0028249 k( 54) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0028249 k( 55) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0028249 k( 56) = ( 0.0869565 0.5000000 -0.0000000), wk = 0.0028249 k( 57) = ( 0.0978261 0.5000000 -0.0000000), wk = 0.0028249 k( 58) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0028249 k( 59) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0028249 k( 60) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0028249 k( 61) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0028249 k( 62) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0028249 k( 63) = ( 0.1630435 0.5000000 -0.0000000), wk = 0.0028249 k( 64) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0028249 k( 65) = ( 0.1847826 0.5000000 -0.0000000), wk = 0.0028249 k( 66) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0028249 k( 67) = ( 0.2065217 0.5000000 -0.0000000), wk = 0.0028249 k( 68) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0028249 k( 69) = ( 0.2282609 0.5000000 -0.0000000), wk = 0.0028249 k( 70) = ( 0.2391304 0.5000000 -0.0000000), wk = 0.0028249 k( 71) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0028249 k( 72) = ( 0.2608696 0.5000000 -0.0000000), wk = 0.0028249 k( 73) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0028249 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028249 k( 75) = ( 0.2934783 0.5000000 -0.0000000), wk = 0.0028249 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0028249 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028249 k( 78) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0028249 k( 79) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0028249 k( 80) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0028249 k( 81) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0028249 k( 82) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0028249 k( 83) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0028249 k( 84) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0028249 k( 85) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0028249 k( 86) = ( 0.4130435 0.5000000 -0.0000000), wk = 0.0028249 k( 87) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0028249 k( 88) = ( 0.4347826 0.5000000 -0.0000000), wk = 0.0028249 k( 89) = ( 0.4456522 0.5000000 -0.0000000), wk = 0.0028249 k( 90) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0028249 k( 91) = ( 0.4673913 0.5000000 -0.0000000), wk = 0.0028249 k( 92) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0028249 k( 93) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0028249 k( 94) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 95) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 96) = ( 0.4923077 0.4923077 -0.0000000), wk = 0.0028249 k( 97) = ( 0.4846154 0.4846154 -0.0000000), wk = 0.0028249 k( 98) = ( 0.4769231 0.4769231 -0.0000000), wk = 0.0028249 k( 99) = ( 0.4692308 0.4692308 -0.0000000), wk = 0.0028249 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0028249 k( 101) = ( 0.4538462 0.4538461 -0.0000000), wk = 0.0028249 k( 102) = ( 0.4461539 0.4461538 -0.0000000), wk = 0.0028249 k( 103) = ( 0.4384615 0.4384615 -0.0000000), wk = 0.0028249 k( 104) = ( 0.4307692 0.4307692 -0.0000000), wk = 0.0028249 k( 105) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0028249 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0028249 k( 107) = ( 0.4076923 0.4076923 -0.0000000), wk = 0.0028249 k( 108) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0028249 k( 109) = ( 0.3923077 0.3923077 -0.0000000), wk = 0.0028249 k( 110) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0028249 k( 111) = ( 0.3769231 0.3769231 -0.0000000), wk = 0.0028249 k( 112) = ( 0.3692308 0.3692308 -0.0000000), wk = 0.0028249 k( 113) = ( 0.3615385 0.3615385 -0.0000000), wk = 0.0028249 k( 114) = ( 0.3538462 0.3538461 -0.0000000), wk = 0.0028249 k( 115) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0028249 k( 116) = ( 0.3384615 0.3384615 -0.0000000), wk = 0.0028249 k( 117) = ( 0.3307692 0.3307692 -0.0000000), wk = 0.0028249 k( 118) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0028249 k( 119) = ( 0.3153846 0.3153846 -0.0000000), wk = 0.0028249 k( 120) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0028249 k( 121) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0028249 k( 122) = ( 0.2923077 0.2923077 -0.0000000), wk = 0.0028249 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0028249 k( 124) = ( 0.2769231 0.2769231 -0.0000000), wk = 0.0028249 k( 125) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0028249 k( 126) = ( 0.2615385 0.2615385 -0.0000000), wk = 0.0028249 k( 127) = ( 0.2538461 0.2538461 -0.0000000), wk = 0.0028249 k( 128) = ( 0.2461539 0.2461538 -0.0000000), wk = 0.0028249 k( 129) = ( 0.2384615 0.2384615 -0.0000000), wk = 0.0028249 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028249 k( 131) = ( 0.2230769 0.2230769 -0.0000000), wk = 0.0028249 k( 132) = ( 0.2153846 0.2153846 -0.0000000), wk = 0.0028249 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0028249 k( 134) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0028249 k( 135) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0028249 k( 136) = ( 0.1846154 0.1846154 -0.0000000), wk = 0.0028249 k( 137) = ( 0.1769231 0.1769231 -0.0000000), wk = 0.0028249 k( 138) = ( 0.1692308 0.1692308 -0.0000000), wk = 0.0028249 k( 139) = ( 0.1615385 0.1615385 -0.0000000), wk = 0.0028249 k( 140) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0028249 k( 141) = ( 0.1461539 0.1461538 -0.0000000), wk = 0.0028249 k( 142) = ( 0.1384615 0.1384615 -0.0000000), wk = 0.0028249 k( 143) = ( 0.1307692 0.1307692 -0.0000000), wk = 0.0028249 k( 144) = ( 0.1230769 0.1230769 -0.0000000), wk = 0.0028249 k( 145) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0028249 k( 146) = ( 0.1076923 0.1076923 -0.0000000), wk = 0.0028249 k( 147) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0028249 k( 148) = ( 0.0923077 0.0923077 -0.0000000), wk = 0.0028249 k( 149) = ( 0.0846154 0.0846154 -0.0000000), wk = 0.0028249 k( 150) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0028249 k( 151) = ( 0.0692308 0.0692308 -0.0000000), wk = 0.0028249 k( 152) = ( 0.0615385 0.0615385 -0.0000000), wk = 0.0028249 k( 153) = ( 0.0538462 0.0538461 -0.0000000), wk = 0.0028249 k( 154) = ( 0.0461539 0.0461538 -0.0000000), wk = 0.0028249 k( 155) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0028249 k( 156) = ( 0.0307692 0.0307692 -0.0000000), wk = 0.0028249 k( 157) = ( 0.0230769 0.0230769 -0.0000000), wk = 0.0028249 k( 158) = ( 0.0153846 0.0153846 -0.0000000), wk = 0.0028249 k( 159) = ( 0.0076923 0.0076923 -0.0000000), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0062500 0.0062500 0.0062500), wk = 0.0028249 k( 163) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0028249 k( 164) = ( 0.0187500 0.0187500 0.0187500), wk = 0.0028249 k( 165) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0028249 k( 166) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028249 k( 167) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0028249 k( 168) = ( 0.0437500 0.0437500 0.0437500), wk = 0.0028249 k( 169) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0028249 k( 170) = ( 0.0562500 0.0562500 0.0562500), wk = 0.0028249 k( 171) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028249 k( 172) = ( 0.0687500 0.0687500 0.0687500), wk = 0.0028249 k( 173) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0028249 k( 174) = ( 0.0812500 0.0812500 0.0812500), wk = 0.0028249 k( 175) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0028249 k( 176) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028249 k( 177) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028249 k( 178) = ( 0.1062500 0.1062500 0.1062500), wk = 0.0028249 k( 179) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0028249 k( 180) = ( 0.1187500 0.1187500 0.1187500), wk = 0.0028249 k( 181) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028249 k( 182) = ( 0.1312500 0.1312500 0.1312500), wk = 0.0028249 k( 183) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0028249 k( 184) = ( 0.1437500 0.1437500 0.1437500), wk = 0.0028249 k( 185) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0028249 k( 186) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028249 k( 187) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0028249 k( 188) = ( 0.1687500 0.1687500 0.1687500), wk = 0.0028249 k( 189) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0028249 k( 190) = ( 0.1812500 0.1812500 0.1812500), wk = 0.0028249 k( 191) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028249 k( 192) = ( 0.1937500 0.1937500 0.1937500), wk = 0.0028249 k( 193) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028249 k( 194) = ( 0.2062500 0.2062500 0.2062500), wk = 0.0028249 k( 195) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0028249 k( 196) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028249 k( 197) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0028249 k( 198) = ( 0.2312500 0.2312500 0.2312500), wk = 0.0028249 k( 199) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0028249 k( 200) = ( 0.2437500 0.2437500 0.2437500), wk = 0.0028249 k( 201) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 202) = ( 0.2562500 0.2562500 0.2562500), wk = 0.0028249 k( 203) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0028249 k( 204) = ( 0.2687500 0.2687500 0.2687500), wk = 0.0028249 k( 205) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0028249 k( 206) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028249 k( 207) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0028249 k( 208) = ( 0.2937500 0.2937500 0.2937500), wk = 0.0028249 k( 209) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028249 k( 210) = ( 0.3062500 0.3062500 0.3062500), wk = 0.0028249 k( 211) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028249 k( 212) = ( 0.3187500 0.3187500 0.3187500), wk = 0.0028249 k( 213) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0028249 k( 214) = ( 0.3312500 0.3312500 0.3312500), wk = 0.0028249 k( 215) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0028249 k( 216) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028249 k( 217) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0028249 k( 218) = ( 0.3562500 0.3562500 0.3562500), wk = 0.0028249 k( 219) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0028249 k( 220) = ( 0.3687500 0.3687500 0.3687500), wk = 0.0028249 k( 221) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028249 k( 222) = ( 0.3812500 0.3812500 0.3812500), wk = 0.0028249 k( 223) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0028249 k( 224) = ( 0.3937500 0.3937500 0.3937500), wk = 0.0028249 k( 225) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028249 k( 226) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028249 k( 227) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0028249 k( 228) = ( 0.4187500 0.4187500 0.4187500), wk = 0.0028249 k( 229) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0028249 k( 230) = ( 0.4312500 0.4312500 0.4312500), wk = 0.0028249 k( 231) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028249 k( 232) = ( 0.4437500 0.4437500 0.4437500), wk = 0.0028249 k( 233) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0028249 k( 234) = ( 0.4562500 0.4562500 0.4562500), wk = 0.0028249 k( 235) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0028249 k( 236) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028249 k( 237) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0028249 k( 238) = ( 0.4812500 0.4812500 0.4812500), wk = 0.0028249 k( 239) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0028249 k( 240) = ( 0.4937500 0.4937500 0.4937500), wk = 0.0028249 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 243) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028249 k( 244) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028249 k( 245) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028249 k( 246) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028249 k( 247) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028249 k( 248) = ( 0.4538462 0.5000000 0.4538461), wk = 0.0028249 k( 249) = ( 0.4461539 0.5000000 0.4461538), wk = 0.0028249 k( 250) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028249 k( 251) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028249 k( 252) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028249 k( 253) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028249 k( 254) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028249 k( 255) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028249 k( 256) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028249 k( 257) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028249 k( 258) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028249 k( 259) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028249 k( 260) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028249 k( 261) = ( 0.3538462 0.5000000 0.3538461), wk = 0.0028249 k( 262) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028249 k( 263) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028249 k( 264) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028249 k( 265) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028249 k( 266) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028249 k( 267) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028249 k( 268) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028249 k( 269) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028249 k( 270) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028249 k( 271) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028249 k( 272) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028249 k( 273) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028249 k( 274) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028249 k( 275) = ( 0.2461539 0.5000000 0.2461538), wk = 0.0028249 k( 276) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028249 k( 277) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028249 k( 278) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028249 k( 279) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028249 k( 280) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028249 k( 281) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028249 k( 282) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028249 k( 283) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028249 k( 284) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028249 k( 285) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028249 k( 286) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028249 k( 287) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028249 k( 288) = ( 0.1461539 0.5000000 0.1461538), wk = 0.0028249 k( 289) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028249 k( 290) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028249 k( 291) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028249 k( 292) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028249 k( 293) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028249 k( 294) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028249 k( 295) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028249 k( 296) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028249 k( 297) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028249 k( 298) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028249 k( 299) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028249 k( 300) = ( 0.0538462 0.5000000 0.0538461), wk = 0.0028249 k( 301) = ( 0.0461539 0.5000000 0.0461538), wk = 0.0028249 k( 302) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028249 k( 303) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028249 k( 304) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028249 k( 305) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028249 k( 306) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028249 k( 307) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 0.1086956), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028249 k( 330) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028249 k( 331) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028249 k( 332) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028249 k( 333) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028249 k( 334) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028249 k( 335) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028249 k( 336) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028249 k( 337) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028249 k( 338) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028249 k( 339) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028249 k( 340) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028249 k( 341) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028249 k( 342) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028249 k( 343) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028249 k( 344) = ( 0.5000000 0.5000000 0.3913043), wk = 0.0028249 k( 345) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028249 k( 346) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028249 k( 347) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028249 k( 348) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028249 k( 349) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028249 k( 350) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028249 k( 351) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028249 k( 352) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028249 k( 353) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028249 k( 354) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0108696 0.0000000), wk = 0.0028249 k( 3) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0028249 k( 4) = ( 0.0000000 0.0326087 0.0000000), wk = 0.0028249 k( 5) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0028249 k( 6) = ( 0.0000000 0.0543478 0.0000000), wk = 0.0028249 k( 7) = ( 0.0000000 0.0652174 0.0000000), wk = 0.0028249 k( 8) = ( 0.0000000 0.0760870 0.0000000), wk = 0.0028249 k( 9) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0028249 k( 10) = ( 0.0000000 0.0978261 0.0000000), wk = 0.0028249 k( 11) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0028249 k( 12) = ( 0.0000000 0.1195652 0.0000000), wk = 0.0028249 k( 13) = ( 0.0000000 0.1304348 0.0000000), wk = 0.0028249 k( 14) = ( 0.0000000 0.1413043 0.0000000), wk = 0.0028249 k( 15) = ( 0.0000000 0.1521739 0.0000000), wk = 0.0028249 k( 16) = ( 0.0000000 0.1630435 0.0000000), wk = 0.0028249 k( 17) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0028249 k( 18) = ( 0.0000000 0.1847826 0.0000000), wk = 0.0028249 k( 19) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0028249 k( 20) = ( 0.0000000 0.2065217 0.0000000), wk = 0.0028249 k( 21) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0028249 k( 22) = ( 0.0000000 0.2282609 0.0000000), wk = 0.0028249 k( 23) = ( 0.0000000 0.2391304 0.0000000), wk = 0.0028249 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0028249 k( 25) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0028249 k( 26) = ( 0.0000000 0.2717391 0.0000000), wk = 0.0028249 k( 27) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0028249 k( 28) = ( 0.0000000 0.2934783 0.0000000), wk = 0.0028249 k( 29) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0028249 k( 30) = ( 0.0000000 0.3152174 0.0000000), wk = 0.0028249 k( 31) = ( 0.0000000 0.3260870 0.0000000), wk = 0.0028249 k( 32) = ( 0.0000000 0.3369565 0.0000000), wk = 0.0028249 k( 33) = ( 0.0000000 0.3478261 0.0000000), wk = 0.0028249 k( 34) = ( 0.0000000 0.3586956 0.0000000), wk = 0.0028249 k( 35) = ( 0.0000000 0.3695652 0.0000000), wk = 0.0028249 k( 36) = ( 0.0000000 0.3804348 0.0000000), wk = 0.0028249 k( 37) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0028249 k( 38) = ( 0.0000000 0.4021739 0.0000000), wk = 0.0028249 k( 39) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0028249 k( 40) = ( 0.0000000 0.4239130 0.0000000), wk = 0.0028249 k( 41) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0028249 k( 42) = ( 0.0000000 0.4456522 0.0000000), wk = 0.0028249 k( 43) = ( 0.0000000 0.4565217 0.0000000), wk = 0.0028249 k( 44) = ( 0.0000000 0.4673913 0.0000000), wk = 0.0028249 k( 45) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0028249 k( 46) = ( 0.0000000 0.4891304 0.0000000), wk = 0.0028249 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 49) = ( 0.0108696 0.5000000 0.0000000), wk = 0.0028249 k( 50) = ( 0.0217391 0.5000000 0.0000000), wk = 0.0028249 k( 51) = ( 0.0326087 0.5000000 0.0000000), wk = 0.0028249 k( 52) = ( 0.0434783 0.5000000 0.0000000), wk = 0.0028249 k( 53) = ( 0.0543478 0.5000000 0.0000000), wk = 0.0028249 k( 54) = ( 0.0652174 0.5000000 0.0000000), wk = 0.0028249 k( 55) = ( 0.0760870 0.5000000 0.0000000), wk = 0.0028249 k( 56) = ( 0.0869565 0.5000000 0.0000000), wk = 0.0028249 k( 57) = ( 0.0978261 0.5000000 0.0000000), wk = 0.0028249 k( 58) = ( 0.1086957 0.5000000 0.0000000), wk = 0.0028249 k( 59) = ( 0.1195652 0.5000000 0.0000000), wk = 0.0028249 k( 60) = ( 0.1304348 0.5000000 0.0000000), wk = 0.0028249 k( 61) = ( 0.1413043 0.5000000 0.0000000), wk = 0.0028249 k( 62) = ( 0.1521739 0.5000000 0.0000000), wk = 0.0028249 k( 63) = ( 0.1630435 0.5000000 0.0000000), wk = 0.0028249 k( 64) = ( 0.1739130 0.5000000 0.0000000), wk = 0.0028249 k( 65) = ( 0.1847826 0.5000000 0.0000000), wk = 0.0028249 k( 66) = ( 0.1956522 0.5000000 0.0000000), wk = 0.0028249 k( 67) = ( 0.2065217 0.5000000 0.0000000), wk = 0.0028249 k( 68) = ( 0.2173913 0.5000000 0.0000000), wk = 0.0028249 k( 69) = ( 0.2282609 0.5000000 0.0000000), wk = 0.0028249 k( 70) = ( 0.2391304 0.5000000 0.0000000), wk = 0.0028249 k( 71) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0028249 k( 72) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0028249 k( 73) = ( 0.2717391 0.5000000 0.0000000), wk = 0.0028249 k( 74) = ( 0.2826087 0.5000000 0.0000000), wk = 0.0028249 k( 75) = ( 0.2934783 0.5000000 0.0000000), wk = 0.0028249 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0028249 k( 77) = ( 0.3152174 0.5000000 0.0000000), wk = 0.0028249 k( 78) = ( 0.3260870 0.5000000 0.0000000), wk = 0.0028249 k( 79) = ( 0.3369565 0.5000000 0.0000000), wk = 0.0028249 k( 80) = ( 0.3478261 0.5000000 0.0000000), wk = 0.0028249 k( 81) = ( 0.3586956 0.5000000 0.0000000), wk = 0.0028249 k( 82) = ( 0.3695652 0.5000000 0.0000000), wk = 0.0028249 k( 83) = ( 0.3804348 0.5000000 0.0000000), wk = 0.0028249 k( 84) = ( 0.3913044 0.5000000 0.0000000), wk = 0.0028249 k( 85) = ( 0.4021739 0.5000000 0.0000000), wk = 0.0028249 k( 86) = ( 0.4130435 0.5000000 0.0000000), wk = 0.0028249 k( 87) = ( 0.4239130 0.5000000 0.0000000), wk = 0.0028249 k( 88) = ( 0.4347826 0.5000000 0.0000000), wk = 0.0028249 k( 89) = ( 0.4456522 0.5000000 0.0000000), wk = 0.0028249 k( 90) = ( 0.4565217 0.5000000 0.0000000), wk = 0.0028249 k( 91) = ( 0.4673913 0.5000000 0.0000000), wk = 0.0028249 k( 92) = ( 0.4782609 0.5000000 0.0000000), wk = 0.0028249 k( 93) = ( 0.4891304 0.5000000 0.0000000), wk = 0.0028249 k( 94) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 95) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 96) = ( 0.4923077 0.4923077 0.0000000), wk = 0.0028249 k( 97) = ( 0.4846154 0.4846154 0.0000000), wk = 0.0028249 k( 98) = ( 0.4769231 0.4769231 0.0000000), wk = 0.0028249 k( 99) = ( 0.4692308 0.4692308 0.0000000), wk = 0.0028249 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0028249 k( 101) = ( 0.4538462 0.4538462 0.0000000), wk = 0.0028249 k( 102) = ( 0.4461539 0.4461539 0.0000000), wk = 0.0028249 k( 103) = ( 0.4384615 0.4384615 0.0000000), wk = 0.0028249 k( 104) = ( 0.4307692 0.4307692 0.0000000), wk = 0.0028249 k( 105) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0028249 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0028249 k( 107) = ( 0.4076923 0.4076923 0.0000000), wk = 0.0028249 k( 108) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0028249 k( 109) = ( 0.3923077 0.3923077 0.0000000), wk = 0.0028249 k( 110) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0028249 k( 111) = ( 0.3769231 0.3769231 0.0000000), wk = 0.0028249 k( 112) = ( 0.3692308 0.3692308 0.0000000), wk = 0.0028249 k( 113) = ( 0.3615385 0.3615385 0.0000000), wk = 0.0028249 k( 114) = ( 0.3538462 0.3538462 0.0000000), wk = 0.0028249 k( 115) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0028249 k( 116) = ( 0.3384615 0.3384615 0.0000000), wk = 0.0028249 k( 117) = ( 0.3307692 0.3307692 0.0000000), wk = 0.0028249 k( 118) = ( 0.3230769 0.3230769 0.0000000), wk = 0.0028249 k( 119) = ( 0.3153846 0.3153846 0.0000000), wk = 0.0028249 k( 120) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0028249 k( 121) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0028249 k( 122) = ( 0.2923077 0.2923077 0.0000000), wk = 0.0028249 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0028249 k( 124) = ( 0.2769231 0.2769231 0.0000000), wk = 0.0028249 k( 125) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0028249 k( 126) = ( 0.2615385 0.2615385 0.0000000), wk = 0.0028249 k( 127) = ( 0.2538461 0.2538461 0.0000000), wk = 0.0028249 k( 128) = ( 0.2461539 0.2461539 0.0000000), wk = 0.0028249 k( 129) = ( 0.2384615 0.2384615 0.0000000), wk = 0.0028249 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028249 k( 131) = ( 0.2230769 0.2230769 0.0000000), wk = 0.0028249 k( 132) = ( 0.2153846 0.2153846 0.0000000), wk = 0.0028249 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0028249 k( 134) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028249 k( 135) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0028249 k( 136) = ( 0.1846154 0.1846154 0.0000000), wk = 0.0028249 k( 137) = ( 0.1769231 0.1769231 0.0000000), wk = 0.0028249 k( 138) = ( 0.1692308 0.1692308 0.0000000), wk = 0.0028249 k( 139) = ( 0.1615385 0.1615385 0.0000000), wk = 0.0028249 k( 140) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0028249 k( 141) = ( 0.1461539 0.1461539 0.0000000), wk = 0.0028249 k( 142) = ( 0.1384615 0.1384615 0.0000000), wk = 0.0028249 k( 143) = ( 0.1307692 0.1307692 0.0000000), wk = 0.0028249 k( 144) = ( 0.1230769 0.1230769 0.0000000), wk = 0.0028249 k( 145) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0028249 k( 146) = ( 0.1076923 0.1076923 0.0000000), wk = 0.0028249 k( 147) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0028249 k( 148) = ( 0.0923077 0.0923077 0.0000000), wk = 0.0028249 k( 149) = ( 0.0846154 0.0846154 0.0000000), wk = 0.0028249 k( 150) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0028249 k( 151) = ( 0.0692308 0.0692308 0.0000000), wk = 0.0028249 k( 152) = ( 0.0615385 0.0615385 0.0000000), wk = 0.0028249 k( 153) = ( 0.0538462 0.0538462 0.0000000), wk = 0.0028249 k( 154) = ( 0.0461539 0.0461539 0.0000000), wk = 0.0028249 k( 155) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0028249 k( 156) = ( 0.0307692 0.0307692 0.0000000), wk = 0.0028249 k( 157) = ( 0.0230769 0.0230769 0.0000000), wk = 0.0028249 k( 158) = ( 0.0153846 0.0153846 0.0000000), wk = 0.0028249 k( 159) = ( 0.0076923 0.0076923 0.0000000), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0062500 0.0062500 0.0062500), wk = 0.0028249 k( 163) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0028249 k( 164) = ( 0.0187500 0.0187500 0.0187500), wk = 0.0028249 k( 165) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0028249 k( 166) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028249 k( 167) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0028249 k( 168) = ( 0.0437500 0.0437500 0.0437500), wk = 0.0028249 k( 169) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0028249 k( 170) = ( 0.0562500 0.0562500 0.0562500), wk = 0.0028249 k( 171) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028249 k( 172) = ( 0.0687500 0.0687500 0.0687500), wk = 0.0028249 k( 173) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0028249 k( 174) = ( 0.0812500 0.0812500 0.0812500), wk = 0.0028249 k( 175) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0028249 k( 176) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028249 k( 177) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028249 k( 178) = ( 0.1062500 0.1062500 0.1062500), wk = 0.0028249 k( 179) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0028249 k( 180) = ( 0.1187500 0.1187500 0.1187500), wk = 0.0028249 k( 181) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028249 k( 182) = ( 0.1312500 0.1312500 0.1312500), wk = 0.0028249 k( 183) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0028249 k( 184) = ( 0.1437500 0.1437500 0.1437500), wk = 0.0028249 k( 185) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0028249 k( 186) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028249 k( 187) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0028249 k( 188) = ( 0.1687500 0.1687500 0.1687500), wk = 0.0028249 k( 189) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0028249 k( 190) = ( 0.1812500 0.1812500 0.1812500), wk = 0.0028249 k( 191) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028249 k( 192) = ( 0.1937500 0.1937500 0.1937500), wk = 0.0028249 k( 193) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028249 k( 194) = ( 0.2062500 0.2062500 0.2062500), wk = 0.0028249 k( 195) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0028249 k( 196) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028249 k( 197) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0028249 k( 198) = ( 0.2312500 0.2312500 0.2312500), wk = 0.0028249 k( 199) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0028249 k( 200) = ( 0.2437500 0.2437500 0.2437500), wk = 0.0028249 k( 201) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 202) = ( 0.2562500 0.2562500 0.2562500), wk = 0.0028249 k( 203) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0028249 k( 204) = ( 0.2687500 0.2687500 0.2687500), wk = 0.0028249 k( 205) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0028249 k( 206) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028249 k( 207) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0028249 k( 208) = ( 0.2937500 0.2937500 0.2937500), wk = 0.0028249 k( 209) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028249 k( 210) = ( 0.3062500 0.3062500 0.3062500), wk = 0.0028249 k( 211) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028249 k( 212) = ( 0.3187500 0.3187500 0.3187500), wk = 0.0028249 k( 213) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0028249 k( 214) = ( 0.3312500 0.3312500 0.3312500), wk = 0.0028249 k( 215) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0028249 k( 216) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028249 k( 217) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0028249 k( 218) = ( 0.3562500 0.3562500 0.3562500), wk = 0.0028249 k( 219) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0028249 k( 220) = ( 0.3687500 0.3687500 0.3687500), wk = 0.0028249 k( 221) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028249 k( 222) = ( 0.3812500 0.3812500 0.3812500), wk = 0.0028249 k( 223) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0028249 k( 224) = ( 0.3937500 0.3937500 0.3937500), wk = 0.0028249 k( 225) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028249 k( 226) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028249 k( 227) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0028249 k( 228) = ( 0.4187500 0.4187500 0.4187500), wk = 0.0028249 k( 229) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0028249 k( 230) = ( 0.4312500 0.4312500 0.4312500), wk = 0.0028249 k( 231) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028249 k( 232) = ( 0.4437500 0.4437500 0.4437500), wk = 0.0028249 k( 233) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0028249 k( 234) = ( 0.4562500 0.4562500 0.4562500), wk = 0.0028249 k( 235) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0028249 k( 236) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028249 k( 237) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0028249 k( 238) = ( 0.4812500 0.4812500 0.4812500), wk = 0.0028249 k( 239) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0028249 k( 240) = ( 0.4937500 0.4937500 0.4937500), wk = 0.0028249 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 243) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028249 k( 244) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028249 k( 245) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028249 k( 246) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028249 k( 247) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028249 k( 248) = ( 0.4538462 0.5000000 0.4538462), wk = 0.0028249 k( 249) = ( 0.4461539 0.5000000 0.4461539), wk = 0.0028249 k( 250) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028249 k( 251) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028249 k( 252) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028249 k( 253) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028249 k( 254) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028249 k( 255) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028249 k( 256) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028249 k( 257) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028249 k( 258) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028249 k( 259) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028249 k( 260) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028249 k( 261) = ( 0.3538462 0.5000000 0.3538462), wk = 0.0028249 k( 262) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028249 k( 263) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028249 k( 264) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028249 k( 265) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028249 k( 266) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028249 k( 267) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028249 k( 268) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028249 k( 269) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028249 k( 270) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028249 k( 271) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028249 k( 272) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028249 k( 273) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028249 k( 274) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028249 k( 275) = ( 0.2461539 0.5000000 0.2461539), wk = 0.0028249 k( 276) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028249 k( 277) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028249 k( 278) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028249 k( 279) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028249 k( 280) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028249 k( 281) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028249 k( 282) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028249 k( 283) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028249 k( 284) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028249 k( 285) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028249 k( 286) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028249 k( 287) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028249 k( 288) = ( 0.1461539 0.5000000 0.1461539), wk = 0.0028249 k( 289) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028249 k( 290) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028249 k( 291) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028249 k( 292) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028249 k( 293) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028249 k( 294) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028249 k( 295) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028249 k( 296) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028249 k( 297) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028249 k( 298) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028249 k( 299) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028249 k( 300) = ( 0.0538462 0.5000000 0.0538462), wk = 0.0028249 k( 301) = ( 0.0461539 0.5000000 0.0461539), wk = 0.0028249 k( 302) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028249 k( 303) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028249 k( 304) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028249 k( 305) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028249 k( 306) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028249 k( 307) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 0.1086957), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028249 k( 330) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028249 k( 331) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028249 k( 332) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028249 k( 333) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028249 k( 334) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028249 k( 335) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028249 k( 336) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028249 k( 337) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028249 k( 338) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028249 k( 339) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028249 k( 340) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028249 k( 341) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028249 k( 342) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028249 k( 343) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028249 k( 344) = ( 0.5000000 0.5000000 0.3913044), wk = 0.0028249 k( 345) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028249 k( 346) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028249 k( 347) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028249 k( 348) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028249 k( 349) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028249 k( 350) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028249 k( 351) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028249 k( 352) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028249 k( 353) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028249 k( 354) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 Dense grid: 27081 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10779 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 40) NL pseudopotentials 0.07 Mb ( 45, 98) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 90, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : ./C3N4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 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 5.9 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.2 secs Computing kpt #: 18 total cpu time spent up to now is 7.4 secs Computing kpt #: 19 total cpu time spent up to now is 7.7 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.1 secs Computing kpt #: 22 total cpu time spent up to now is 8.4 secs Computing kpt #: 23 total cpu time spent up to now is 8.6 secs Computing kpt #: 24 total cpu time spent up to now is 8.9 secs Computing kpt #: 25 total cpu time spent up to now is 9.1 secs Computing kpt #: 26 total cpu time spent up to now is 9.3 secs Computing kpt #: 27 total cpu time spent up to now is 9.5 secs Computing kpt #: 28 total cpu time spent up to now is 9.7 secs Computing kpt #: 29 total cpu time spent up to now is 9.9 secs Computing kpt #: 30 total cpu time spent up to now is 10.2 secs Computing kpt #: 31 total cpu time spent up to now is 10.4 secs Computing kpt #: 32 total cpu time spent up to now is 10.6 secs Computing kpt #: 33 total cpu time spent up to now is 10.8 secs Computing kpt #: 34 total cpu time spent up to now is 11.0 secs Computing kpt #: 35 total cpu time spent up to now is 11.2 secs Computing kpt #: 36 total cpu time spent up to now is 11.5 secs Computing kpt #: 37 total cpu time spent up to now is 11.8 secs Computing kpt #: 38 total cpu time spent up to now is 12.1 secs Computing kpt #: 39 total cpu time spent up to now is 12.3 secs Computing kpt #: 40 total cpu time spent up to now is 12.7 secs Computing kpt #: 41 total cpu time spent up to now is 13.0 secs Computing kpt #: 42 total cpu time spent up to now is 13.3 secs Computing kpt #: 43 total cpu time spent up to now is 13.6 secs Computing kpt #: 44 total cpu time spent up to now is 14.0 secs Computing kpt #: 45 total cpu time spent up to now is 14.4 secs Computing kpt #: 46 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 15.1 secs Computing kpt #: 47 total cpu time spent up to now is 15.5 secs Computing kpt #: 48 total cpu time spent up to now is 16.0 secs Computing kpt #: 49 total cpu time spent up to now is 16.4 secs Computing kpt #: 50 total cpu time spent up to now is 16.8 secs Computing kpt #: 51 total cpu time spent up to now is 17.2 secs Computing kpt #: 52 total cpu time spent up to now is 17.6 secs Computing kpt #: 53 total cpu time spent up to now is 18.0 secs Computing kpt #: 54 total cpu time spent up to now is 18.5 secs Computing kpt #: 55 total cpu time spent up to now is 18.8 secs Computing kpt #: 56 total cpu time spent up to now is 19.2 secs Computing kpt #: 57 total cpu time spent up to now is 19.6 secs Computing kpt #: 58 total cpu time spent up to now is 19.9 secs Computing kpt #: 59 total cpu time spent up to now is 20.3 secs Computing kpt #: 60 total cpu time spent up to now is 20.6 secs Computing kpt #: 61 total cpu time spent up to now is 21.0 secs Computing kpt #: 62 total cpu time spent up to now is 21.3 secs Computing kpt #: 63 total cpu time spent up to now is 21.6 secs Computing kpt #: 64 total cpu time spent up to now is 21.9 secs Computing kpt #: 65 total cpu time spent up to now is 22.2 secs Computing kpt #: 66 total cpu time spent up to now is 22.5 secs Computing kpt #: 67 total cpu time spent up to now is 22.8 secs Computing kpt #: 68 total cpu time spent up to now is 23.1 secs Computing kpt #: 69 total cpu time spent up to now is 23.4 secs Computing kpt #: 70 total cpu time spent up to now is 23.7 secs Computing kpt #: 71 total cpu time spent up to now is 24.0 secs Computing kpt #: 72 total cpu time spent up to now is 24.3 secs Computing kpt #: 73 total cpu time spent up to now is 24.5 secs Computing kpt #: 74 total cpu time spent up to now is 24.8 secs Computing kpt #: 75 total cpu time spent up to now is 25.1 secs Computing kpt #: 76 total cpu time spent up to now is 25.4 secs Computing kpt #: 77 total cpu time spent up to now is 25.6 secs Computing kpt #: 78 total cpu time spent up to now is 25.9 secs Computing kpt #: 79 total cpu time spent up to now is 26.2 secs Computing kpt #: 80 total cpu time spent up to now is 26.5 secs Computing kpt #: 81 total cpu time spent up to now is 26.8 secs Computing kpt #: 82 total cpu time spent up to now is 27.1 secs Computing kpt #: 83 total cpu time spent up to now is 27.4 secs Computing kpt #: 84 total cpu time spent up to now is 27.8 secs Computing kpt #: 85 total cpu time spent up to now is 28.6 secs Computing kpt #: 86 total cpu time spent up to now is 29.1 secs Computing kpt #: 87 total cpu time spent up to now is 29.6 secs Computing kpt #: 88 total cpu time spent up to now is 30.1 secs Computing kpt #: 89 total cpu time spent up to now is 30.4 secs Computing kpt #: 90 total cpu time spent up to now is 30.9 secs Computing kpt #: 91 total cpu time spent up to now is 31.3 secs Computing kpt #: 92 total cpu time spent up to now is 31.7 secs Computing kpt #: 93 total cpu time spent up to now is 32.1 secs Computing kpt #: 94 total cpu time spent up to now is 32.4 secs Computing kpt #: 95 total cpu time spent up to now is 32.8 secs Computing kpt #: 96 total cpu time spent up to now is 33.2 secs Computing kpt #: 97 total cpu time spent up to now is 33.6 secs Computing kpt #: 98 total cpu time spent up to now is 34.0 secs Computing kpt #: 99 total cpu time spent up to now is 34.4 secs Computing kpt #: 100 total cpu time spent up to now is 34.8 secs Computing kpt #: 101 total cpu time spent up to now is 35.2 secs Computing kpt #: 102 total cpu time spent up to now is 35.6 secs Computing kpt #: 103 total cpu time spent up to now is 35.9 secs Computing kpt #: 104 total cpu time spent up to now is 36.3 secs Computing kpt #: 105 total cpu time spent up to now is 36.6 secs Computing kpt #: 106 total cpu time spent up to now is 36.9 secs Computing kpt #: 107 total cpu time spent up to now is 37.2 secs Computing kpt #: 108 total cpu time spent up to now is 37.4 secs Computing kpt #: 109 total cpu time spent up to now is 37.7 secs Computing kpt #: 110 total cpu time spent up to now is 38.0 secs Computing kpt #: 111 total cpu time spent up to now is 38.2 secs Computing kpt #: 112 total cpu time spent up to now is 38.5 secs Computing kpt #: 113 total cpu time spent up to now is 38.8 secs Computing kpt #: 114 total cpu time spent up to now is 39.1 secs Computing kpt #: 115 total cpu time spent up to now is 39.4 secs Computing kpt #: 116 total cpu time spent up to now is 39.6 secs Computing kpt #: 117 total cpu time spent up to now is 39.9 secs Computing kpt #: 118 total cpu time spent up to now is 40.2 secs Computing kpt #: 119 total cpu time spent up to now is 40.4 secs Computing kpt #: 120 total cpu time spent up to now is 40.7 secs Computing kpt #: 121 total cpu time spent up to now is 41.0 secs Computing kpt #: 122 total cpu time spent up to now is 41.2 secs Computing kpt #: 123 total cpu time spent up to now is 41.5 secs Computing kpt #: 124 total cpu time spent up to now is 41.8 secs Computing kpt #: 125 total cpu time spent up to now is 42.0 secs Computing kpt #: 126 total cpu time spent up to now is 42.3 secs Computing kpt #: 127 total cpu time spent up to now is 42.6 secs Computing kpt #: 128 total cpu time spent up to now is 42.8 secs Computing kpt #: 129 total cpu time spent up to now is 43.1 secs Computing kpt #: 130 total cpu time spent up to now is 43.4 secs Computing kpt #: 131 total cpu time spent up to now is 43.7 secs Computing kpt #: 132 total cpu time spent up to now is 43.9 secs Computing kpt #: 133 total cpu time spent up to now is 44.2 secs Computing kpt #: 134 total cpu time spent up to now is 44.5 secs Computing kpt #: 135 total cpu time spent up to now is 44.8 secs Computing kpt #: 136 total cpu time spent up to now is 45.1 secs Computing kpt #: 137 total cpu time spent up to now is 45.4 secs Computing kpt #: 138 total cpu time spent up to now is 45.6 secs Computing kpt #: 139 total cpu time spent up to now is 45.9 secs Computing kpt #: 140 total cpu time spent up to now is 46.2 secs Computing kpt #: 141 total cpu time spent up to now is 46.5 secs Computing kpt #: 142 total cpu time spent up to now is 46.8 secs Computing kpt #: 143 total cpu time spent up to now is 47.1 secs Computing kpt #: 144 total cpu time spent up to now is 47.4 secs Computing kpt #: 145 total cpu time spent up to now is 47.8 secs Computing kpt #: 146 total cpu time spent up to now is 48.1 secs Computing kpt #: 147 total cpu time spent up to now is 48.5 secs Computing kpt #: 148 total cpu time spent up to now is 48.8 secs Computing kpt #: 149 total cpu time spent up to now is 49.1 secs Computing kpt #: 150 total cpu time spent up to now is 49.5 secs Computing kpt #: 151 total cpu time spent up to now is 49.8 secs Computing kpt #: 152 total cpu time spent up to now is 50.2 secs Computing kpt #: 153 total cpu time spent up to now is 50.5 secs Computing kpt #: 154 total cpu time spent up to now is 50.9 secs Computing kpt #: 155 total cpu time spent up to now is 51.3 secs Computing kpt #: 156 total cpu time spent up to now is 51.7 secs Computing kpt #: 157 total cpu time spent up to now is 52.1 secs Computing kpt #: 158 total cpu time spent up to now is 52.6 secs Computing kpt #: 159 total cpu time spent up to now is 52.9 secs Computing kpt #: 160 total cpu time spent up to now is 53.2 secs Computing kpt #: 161 total cpu time spent up to now is 53.4 secs Computing kpt #: 162 total cpu time spent up to now is 53.6 secs Computing kpt #: 163 total cpu time spent up to now is 54.0 secs Computing kpt #: 164 total cpu time spent up to now is 54.3 secs Computing kpt #: 165 total cpu time spent up to now is 54.7 secs Computing kpt #: 166 total cpu time spent up to now is 55.0 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 55.7 secs Computing kpt #: 168 total cpu time spent up to now is 56.1 secs Computing kpt #: 169 total cpu time spent up to now is 56.5 secs Computing kpt #: 170 total cpu time spent up to now is 56.8 secs Computing kpt #: 171 total cpu time spent up to now is 57.2 secs Computing kpt #: 172 total cpu time spent up to now is 57.6 secs Computing kpt #: 173 total cpu time spent up to now is 58.0 secs Computing kpt #: 174 total cpu time spent up to now is 58.6 secs Computing kpt #: 175 total cpu time spent up to now is 59.0 secs Computing kpt #: 176 total cpu time spent up to now is 59.7 secs Computing kpt #: 177 total cpu time spent up to now is 60.1 secs Computing kpt #: 178 total cpu time spent up to now is 60.5 secs Computing kpt #: 179 total cpu time spent up to now is 60.9 secs Computing kpt #: 180 total cpu time spent up to now is 61.5 secs Computing kpt #: 181 total cpu time spent up to now is 62.2 secs Computing kpt #: 182 total cpu time spent up to now is 62.7 secs Computing kpt #: 183 total cpu time spent up to now is 63.3 secs Computing kpt #: 184 total cpu time spent up to now is 64.0 secs Computing kpt #: 185 total cpu time spent up to now is 64.6 secs Computing kpt #: 186 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.4 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 66.1 secs Computing kpt #: 188 total cpu time spent up to now is 66.8 secs Computing kpt #: 189 total cpu time spent up to now is 67.4 secs Computing kpt #: 190 total cpu time spent up to now is 68.0 secs Computing kpt #: 191 total cpu time spent up to now is 68.7 secs Computing kpt #: 192 total cpu time spent up to now is 69.3 secs Computing kpt #: 193 total cpu time spent up to now is 69.9 secs Computing kpt #: 194 total cpu time spent up to now is 70.6 secs Computing kpt #: 195 total cpu time spent up to now is 71.3 secs Computing kpt #: 196 total cpu time spent up to now is 71.9 secs Computing kpt #: 197 total cpu time spent up to now is 72.4 secs Computing kpt #: 198 total cpu time spent up to now is 73.0 secs Computing kpt #: 199 total cpu time spent up to now is 73.4 secs Computing kpt #: 200 total cpu time spent up to now is 73.8 secs Computing kpt #: 201 total cpu time spent up to now is 74.3 secs Computing kpt #: 202 total cpu time spent up to now is 74.7 secs Computing kpt #: 203 total cpu time spent up to now is 75.1 secs Computing kpt #: 204 total cpu time spent up to now is 75.5 secs Computing kpt #: 205 total cpu time spent up to now is 76.1 secs Computing kpt #: 206 total cpu time spent up to now is 76.6 secs Computing kpt #: 207 total cpu time spent up to now is 77.0 secs Computing kpt #: 208 total cpu time spent up to now is 77.7 secs Computing kpt #: 209 total cpu time spent up to now is 78.3 secs Computing kpt #: 210 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 79.1 secs Computing kpt #: 211 total cpu time spent up to now is 79.7 secs Computing kpt #: 212 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 80.4 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 81.1 secs Computing kpt #: 214 total cpu time spent up to now is 81.8 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 82.6 secs Computing kpt #: 216 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 83.4 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.1 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.9 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 85.7 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.5 secs Computing kpt #: 221 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 87.2 secs Computing kpt #: 222 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 88.0 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 88.8 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.5 secs Computing kpt #: 225 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 90.3 secs Computing kpt #: 226 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.1 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.9 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 92.6 secs Computing kpt #: 229 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 93.4 secs Computing kpt #: 230 total cpu time spent up to now is 93.8 secs Computing kpt #: 231 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 94.5 secs Computing kpt #: 232 total cpu time spent up to now is 94.9 secs Computing kpt #: 233 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 95.6 secs Computing kpt #: 234 total cpu time spent up to now is 96.0 secs Computing kpt #: 235 total cpu time spent up to now is 96.5 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 97.2 secs Computing kpt #: 237 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 98.0 secs Computing kpt #: 238 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 98.7 secs Computing kpt #: 239 total cpu time spent up to now is 99.3 secs Computing kpt #: 240 total cpu time spent up to now is 99.9 secs Computing kpt #: 241 total cpu time spent up to now is 100.4 secs Computing kpt #: 242 total cpu time spent up to now is 100.8 secs Computing kpt #: 243 total cpu time spent up to now is 101.4 secs Computing kpt #: 244 total cpu time spent up to now is 102.1 secs Computing kpt #: 245 total cpu time spent up to now is 102.8 secs Computing kpt #: 246 total cpu time spent up to now is 103.5 secs Computing kpt #: 247 total cpu time spent up to now is 104.1 secs Computing kpt #: 248 total cpu time spent up to now is 104.5 secs Computing kpt #: 249 total cpu time spent up to now is 104.9 secs Computing kpt #: 250 total cpu time spent up to now is 105.3 secs Computing kpt #: 251 total cpu time spent up to now is 105.7 secs Computing kpt #: 252 total cpu time spent up to now is 106.1 secs Computing kpt #: 253 total cpu time spent up to now is 106.5 secs Computing kpt #: 254 total cpu time spent up to now is 106.8 secs Computing kpt #: 255 total cpu time spent up to now is 107.2 secs Computing kpt #: 256 total cpu time spent up to now is 107.6 secs Computing kpt #: 257 total cpu time spent up to now is 107.9 secs Computing kpt #: 258 total cpu time spent up to now is 108.2 secs Computing kpt #: 259 total cpu time spent up to now is 108.5 secs Computing kpt #: 260 total cpu time spent up to now is 108.8 secs Computing kpt #: 261 total cpu time spent up to now is 109.1 secs Computing kpt #: 262 total cpu time spent up to now is 109.4 secs Computing kpt #: 263 total cpu time spent up to now is 109.8 secs Computing kpt #: 264 total cpu time spent up to now is 110.2 secs Computing kpt #: 265 total cpu time spent up to now is 110.6 secs Computing kpt #: 266 total cpu time spent up to now is 111.0 secs Computing kpt #: 267 total cpu time spent up to now is 111.4 secs Computing kpt #: 268 total cpu time spent up to now is 111.8 secs Computing kpt #: 269 total cpu time spent up to now is 112.1 secs Computing kpt #: 270 total cpu time spent up to now is 112.5 secs Computing kpt #: 271 total cpu time spent up to now is 112.9 secs Computing kpt #: 272 total cpu time spent up to now is 113.3 secs Computing kpt #: 273 total cpu time spent up to now is 113.6 secs Computing kpt #: 274 total cpu time spent up to now is 114.0 secs Computing kpt #: 275 total cpu time spent up to now is 114.4 secs Computing kpt #: 276 total cpu time spent up to now is 114.8 secs Computing kpt #: 277 total cpu time spent up to now is 115.1 secs Computing kpt #: 278 total cpu time spent up to now is 115.5 secs Computing kpt #: 279 total cpu time spent up to now is 115.8 secs Computing kpt #: 280 total cpu time spent up to now is 116.2 secs Computing kpt #: 281 total cpu time spent up to now is 116.6 secs Computing kpt #: 282 total cpu time spent up to now is 116.9 secs Computing kpt #: 283 total cpu time spent up to now is 117.3 secs Computing kpt #: 284 total cpu time spent up to now is 117.7 secs Computing kpt #: 285 total cpu time spent up to now is 118.1 secs Computing kpt #: 286 total cpu time spent up to now is 118.4 secs Computing kpt #: 287 total cpu time spent up to now is 118.8 secs Computing kpt #: 288 total cpu time spent up to now is 119.2 secs Computing kpt #: 289 total cpu time spent up to now is 119.6 secs Computing kpt #: 290 total cpu time spent up to now is 119.9 secs Computing kpt #: 291 total cpu time spent up to now is 120.3 secs Computing kpt #: 292 total cpu time spent up to now is 120.7 secs Computing kpt #: 293 total cpu time spent up to now is 121.1 secs Computing kpt #: 294 total cpu time spent up to now is 121.5 secs Computing kpt #: 295 total cpu time spent up to now is 121.9 secs Computing kpt #: 296 total cpu time spent up to now is 122.3 secs Computing kpt #: 297 total cpu time spent up to now is 122.7 secs Computing kpt #: 298 total cpu time spent up to now is 123.1 secs Computing kpt #: 299 total cpu time spent up to now is 123.5 secs Computing kpt #: 300 total cpu time spent up to now is 123.9 secs Computing kpt #: 301 total cpu time spent up to now is 124.3 secs Computing kpt #: 302 total cpu time spent up to now is 124.8 secs Computing kpt #: 303 total cpu time spent up to now is 125.2 secs Computing kpt #: 304 total cpu time spent up to now is 125.9 secs Computing kpt #: 305 total cpu time spent up to now is 126.3 secs Computing kpt #: 306 total cpu time spent up to now is 126.7 secs Computing kpt #: 307 total cpu time spent up to now is 127.2 secs Computing kpt #: 308 total cpu time spent up to now is 127.5 secs Computing kpt #: 309 total cpu time spent up to now is 127.8 secs Computing kpt #: 310 total cpu time spent up to now is 128.2 secs Computing kpt #: 311 total cpu time spent up to now is 128.5 secs Computing kpt #: 312 total cpu time spent up to now is 128.9 secs Computing kpt #: 313 total cpu time spent up to now is 129.2 secs Computing kpt #: 314 total cpu time spent up to now is 129.6 secs Computing kpt #: 315 total cpu time spent up to now is 129.9 secs Computing kpt #: 316 total cpu time spent up to now is 130.2 secs Computing kpt #: 317 total cpu time spent up to now is 130.5 secs Computing kpt #: 318 total cpu time spent up to now is 130.8 secs Computing kpt #: 319 total cpu time spent up to now is 131.1 secs Computing kpt #: 320 total cpu time spent up to now is 131.4 secs Computing kpt #: 321 total cpu time spent up to now is 131.7 secs Computing kpt #: 322 total cpu time spent up to now is 131.9 secs Computing kpt #: 323 total cpu time spent up to now is 132.2 secs Computing kpt #: 324 total cpu time spent up to now is 132.5 secs Computing kpt #: 325 total cpu time spent up to now is 132.8 secs Computing kpt #: 326 total cpu time spent up to now is 133.1 secs Computing kpt #: 327 total cpu time spent up to now is 133.4 secs Computing kpt #: 328 total cpu time spent up to now is 133.7 secs Computing kpt #: 329 total cpu time spent up to now is 134.0 secs Computing kpt #: 330 total cpu time spent up to now is 134.3 secs Computing kpt #: 331 total cpu time spent up to now is 134.6 secs Computing kpt #: 332 total cpu time spent up to now is 134.9 secs Computing kpt #: 333 total cpu time spent up to now is 135.2 secs Computing kpt #: 334 total cpu time spent up to now is 135.5 secs Computing kpt #: 335 total cpu time spent up to now is 135.8 secs Computing kpt #: 336 total cpu time spent up to now is 136.2 secs Computing kpt #: 337 total cpu time spent up to now is 136.6 secs Computing kpt #: 338 total cpu time spent up to now is 136.9 secs Computing kpt #: 339 total cpu time spent up to now is 137.4 secs Computing kpt #: 340 total cpu time spent up to now is 137.9 secs Computing kpt #: 341 total cpu time spent up to now is 138.3 secs Computing kpt #: 342 total cpu time spent up to now is 138.9 secs Computing kpt #: 343 total cpu time spent up to now is 139.6 secs Computing kpt #: 344 total cpu time spent up to now is 140.1 secs Computing kpt #: 345 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.9 secs Computing kpt #: 346 total cpu time spent up to now is 141.4 secs Computing kpt #: 347 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.1 secs Computing kpt #: 348 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 142.9 secs Computing kpt #: 349 total cpu time spent up to now is 143.4 secs Computing kpt #: 350 total cpu time spent up to now is 143.9 secs Computing kpt #: 351 total cpu time spent up to now is 144.6 secs Computing kpt #: 352 total cpu time spent up to now is 145.1 secs Computing kpt #: 353 total cpu time spent up to now is 145.6 secs Computing kpt #: 354 total cpu time spent up to now is 146.1 secs ethr = 3.13E-11, avg # of iterations = 50.6 total cpu time spent up to now is 146.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -11.5717 -11.5717 -3.9127 -3.9127 -3.9127 -3.9127 -3.9117 -3.9117 -1.8069 -1.8069 -1.8069 -1.8069 4.2892 4.2892 4.2918 4.2918 4.2918 4.2918 5.8013 5.8013 6.9389 6.9389 6.9401 6.9401 6.9401 6.9401 13.5096 13.5096 13.5285 13.5285 13.5285 13.5285 16.1071 16.1071 16.1099 16.1099 16.1099 16.1099 19.0739 19.0739 k = 0.0000 0.0109-0.0000 ( 1357 PWs) bands (ev): -11.5707 -11.5707 -3.9230 -3.9230 -3.9123 -3.9123 -3.9116 -3.9116 -1.8063 -1.8063 -1.7963 -1.7963 4.2880 4.2880 4.2905 4.2905 4.2912 4.2912 5.8034 5.8034 6.9368 6.9368 6.9382 6.9382 6.9387 6.9387 13.5075 13.5075 13.5261 13.5261 13.5268 13.5268 16.1089 16.1089 16.1130 16.1130 16.1144 16.1144 19.0757 19.0757 k = 0.0000 0.0217-0.0000 ( 1357 PWs) bands (ev): -11.5676 -11.5676 -3.9542 -3.9542 -3.9110 -3.9110 -3.9103 -3.9103 -1.8044 -1.8044 -1.7651 -1.7651 4.2833 4.2833 4.2879 4.2879 4.2893 4.2893 5.8096 5.8096 6.9296 6.9296 6.9336 6.9336 6.9344 6.9344 13.5013 13.5013 13.5192 13.5192 13.5219 13.5219 16.1104 16.1104 16.1260 16.1260 16.1278 16.1278 19.0810 19.0810 k = 0.0000 0.0326-0.0000 ( 1357 PWs) bands (ev): -11.5624 -11.5624 -4.0043 -4.0043 -3.9089 -3.9089 -3.9081 -3.9081 -1.8011 -1.8011 -1.7151 -1.7151 4.2745 4.2745 4.2845 4.2845 4.2861 4.2861 5.8198 5.8198 6.9171 6.9171 6.9265 6.9265 6.9273 6.9273 13.4903 13.4903 13.5085 13.5085 13.5138 13.5138 16.1125 16.1125 16.1483 16.1483 16.1502 16.1502 19.0897 19.0897 k = 0.0000 0.0435-0.0000 ( 1357 PWs) bands (ev): -11.5551 -11.5551 -4.0709 -4.0709 -3.9059 -3.9059 -3.9051 -3.9051 -1.7966 -1.7966 -1.6486 -1.6486 4.2621 4.2621 4.2800 4.2800 4.2816 4.2816 5.8342 5.8342 6.8997 6.8997 6.9167 6.9167 6.9175 6.9175 13.4737 13.4737 13.4947 13.4947 13.5024 13.5024 16.1154 16.1154 16.1795 16.1795 16.1814 16.1814 19.1016 19.1016 k = 0.0000 0.0543-0.0000 ( 1349 PWs) bands (ev): -11.5458 -11.5458 -4.1512 -4.1512 -3.9020 -3.9020 -3.9013 -3.9013 -1.7909 -1.7909 -1.5683 -1.5683 4.2460 4.2460 4.2742 4.2742 4.2759 4.2759 5.8528 5.8528 6.8775 6.8775 6.9044 6.9044 6.9052 6.9052 13.4509 13.4509 13.4786 13.4786 13.4879 13.4879 16.1191 16.1191 16.2195 16.2195 16.2214 16.2214 19.1169 19.1169 k = 0.0000 0.0652-0.0000 ( 1349 PWs) bands (ev): -11.5344 -11.5344 -4.2428 -4.2428 -3.8974 -3.8974 -3.8966 -3.8966 -1.7838 -1.7838 -1.4768 -1.4768 4.2266 4.2266 4.2671 4.2671 4.2687 4.2687 5.8753 5.8753 6.8504 6.8504 6.8898 6.8898 6.8906 6.8906 13.4222 13.4222 13.4600 13.4600 13.4702 13.4702 16.1238 16.1238 16.2683 16.2683 16.2702 16.2702 19.1349 19.1349 k = 0.0000 0.0761-0.0000 ( 1349 PWs) bands (ev): -11.5210 -11.5210 -4.3433 -4.3433 -3.8919 -3.8919 -3.8912 -3.8912 -1.7756 -1.7756 -1.3765 -1.3765 4.2039 4.2039 4.2586 4.2586 4.2602 4.2602 5.9018 5.9018 6.8187 6.8187 6.8730 6.8730 6.8738 6.8738 13.3880 13.3880 13.4386 13.4386 13.4493 13.4493 16.1293 16.1293 16.3255 16.3255 16.3275 16.3275 19.1555 19.1555 k = 0.0000 0.0870-0.0000 ( 1349 PWs) bands (ev): -11.5055 -11.5055 -4.4509 -4.4509 -3.8857 -3.8857 -3.8849 -3.8849 -1.7661 -1.7661 -1.2690 -1.2690 4.1780 4.1780 4.2487 4.2487 4.2503 4.2503 5.9322 5.9322 6.7825 6.7825 6.8544 6.8544 6.8551 6.8551 13.3485 13.3485 13.4145 13.4145 13.4255 13.4255 16.1358 16.1358 16.3912 16.3912 16.3932 16.3932 19.1785 19.1785 k = 0.0000 0.0978-0.0000 ( 1349 PWs) bands (ev): -11.4879 -11.4879 -4.5642 -4.5642 -3.8786 -3.8786 -3.8779 -3.8779 -1.7554 -1.7554 -1.1559 -1.1559 4.1490 4.1490 4.2374 4.2374 4.2389 4.2389 5.9666 5.9666 6.7420 6.7420 6.8341 6.8341 6.8349 6.8349 13.3039 13.3039 13.3876 13.3876 13.3987 13.3987 16.1434 16.1434 16.4651 16.4651 16.4671 16.4671 19.2034 19.2034 k = 0.0000 0.1087-0.0000 ( 1341 PWs) bands (ev): -11.4684 -11.4684 -4.6817 -4.6817 -3.8709 -3.8709 -3.8701 -3.8701 -1.7434 -1.7434 -1.0385 -1.0385 4.1171 4.1171 4.2246 4.2246 4.2261 4.2261 6.0047 6.0047 6.6974 6.6974 6.8126 6.8126 6.8134 6.8134 13.2544 13.2544 13.3579 13.3579 13.3691 13.3691 16.1520 16.1520 16.5471 16.5471 16.5491 16.5491 19.2301 19.2301 k = 0.0000 0.1196-0.0000 ( 1341 PWs) bands (ev): -11.4468 -11.4468 -4.8025 -4.8025 -3.8624 -3.8624 -3.8616 -3.8616 -1.7304 -1.7304 -0.9178 -0.9178 4.0824 4.0824 4.2103 4.2103 4.2118 4.2118 6.0464 6.0464 6.6490 6.6490 6.7900 6.7900 6.7908 6.7908 13.2002 13.2002 13.3257 13.3257 13.3368 13.3368 16.1617 16.1617 16.6368 16.6368 16.6388 16.6388 19.2581 19.2581 k = 0.0000 0.1304-0.0000 ( 1341 PWs) bands (ev): -11.4232 -11.4232 -4.9259 -4.9259 -3.8532 -3.8532 -3.8524 -3.8524 -1.7163 -1.7163 -0.7945 -0.7945 4.0452 4.0452 4.1945 4.1945 4.1959 4.1959 6.0912 6.0912 6.5973 6.5973 6.7667 6.7667 6.7675 6.7675 13.1414 13.1414 13.2909 13.2909 13.3020 13.3020 16.1725 16.1725 16.7340 16.7340 16.7360 16.7360 19.2870 19.2870 k = 0.0000 0.1413-0.0000 ( 1337 PWs) bands (ev): -11.3976 -11.3976 -5.0511 -5.0511 -3.8434 -3.8434 -3.8426 -3.8426 -1.7011 -1.7011 -0.6693 -0.6693 4.0055 4.0055 4.1771 4.1771 4.1786 4.1786 6.1384 6.1384 6.5432 6.5432 6.7430 6.7430 6.7438 6.7438 13.0782 13.0782 13.2539 13.2539 13.2650 13.2650 16.1844 16.1844 16.8385 16.8385 16.8405 16.8405 19.3164 19.3164 k = 0.0000 0.1522-0.0000 ( 1337 PWs) bands (ev): -11.3700 -11.3700 -5.1777 -5.1777 -3.8329 -3.8329 -3.8321 -3.8321 -1.6848 -1.6848 -0.5428 -0.5428 3.9635 3.9635 4.1582 4.1582 4.1596 4.1596 6.1863 6.1863 6.4885 6.4885 6.7191 6.7191 6.7199 6.7199 13.0108 13.0108 13.2148 13.2148 13.2257 13.2257 16.1975 16.1975 16.9500 16.9500 16.9520 16.9520 19.3461 19.3461 k = 0.0000 0.1630-0.0000 ( 1329 PWs) bands (ev): -11.3405 -11.3405 -5.3051 -5.3051 -3.8219 -3.8219 -3.8211 -3.8211 -1.6676 -1.6676 -0.4152 -0.4152 3.9195 3.9195 4.1378 4.1378 4.1392 4.1392 6.2289 6.2289 6.4394 6.4394 6.6954 6.6954 6.6962 6.6962 12.9394 12.9394 13.1738 13.1738 13.1846 13.1846 16.2118 16.2118 17.0682 17.0682 17.0702 17.0702 19.3757 19.3757 k = 0.0000 0.1739-0.0000 ( 1334 PWs) bands (ev): -11.3091 -11.3091 -5.4330 -5.4330 -3.8104 -3.8104 -3.8095 -3.8095 -1.6494 -1.6494 -0.2870 -0.2870 3.8736 3.8736 4.1158 4.1158 4.1172 4.1172 6.2470 6.2470 6.4150 6.4150 6.6720 6.6720 6.6728 6.6728 12.8639 12.8639 13.1309 13.1309 13.1416 13.1416 16.2271 16.2271 17.1927 17.1927 17.1947 17.1947 19.4046 19.4046 k = 0.0000 0.1848-0.0000 ( 1334 PWs) bands (ev): -11.2757 -11.2757 -5.5612 -5.5612 -3.7983 -3.7983 -3.7974 -3.7974 -1.6304 -1.6304 -0.1584 -0.1584 3.8260 3.8260 4.0924 4.0924 4.0937 4.0937 6.2177 6.2177 6.4385 6.4385 6.6492 6.6492 6.6501 6.6501 12.7848 12.7848 13.0867 13.0867 13.0973 13.0973 16.2436 16.2436 17.3233 17.3233 17.3253 17.3253 19.4326 19.4326 k = 0.0000 0.1957-0.0000 ( 1334 PWs) bands (ev): -11.2405 -11.2405 -5.6892 -5.6892 -3.7858 -3.7858 -3.7849 -3.7849 -1.6105 -1.6105 -0.0296 -0.0296 3.7770 3.7770 4.0675 4.0675 4.0688 4.0688 6.1585 6.1585 6.4925 6.4925 6.6272 6.6272 6.6282 6.6282 12.7021 12.7021 13.0413 13.0413 13.0517 13.0517 16.2612 16.2612 17.4597 17.4597 17.4617 17.4617 19.4594 19.4594 k = 0.0000 0.2065-0.0000 ( 1334 PWs) bands (ev): -11.2034 -11.2034 -5.8170 -5.8170 -3.7729 -3.7729 -3.7720 -3.7720 -1.5898 -1.5898 0.0991 0.0991 3.7267 3.7267 4.0412 4.0412 4.0425 4.0425 6.0873 6.0873 6.5590 6.5590 6.6062 6.6062 6.6073 6.6073 12.6160 12.6160 12.9948 12.9948 13.0051 13.0051 16.2798 16.2798 17.6016 17.6016 17.6035 17.6035 19.4846 19.4846 k = 0.0000 0.2174-0.0000 ( 1330 PWs) bands (ev): -11.1645 -11.1645 -5.9442 -5.9442 -3.7597 -3.7597 -3.7587 -3.7587 -1.5684 -1.5684 0.2276 0.2276 3.6754 3.6754 4.0136 4.0136 4.0150 4.0150 6.0103 6.0103 6.5864 6.5864 6.5875 6.5875 6.6324 6.6324 12.5270 12.5270 12.9476 12.9476 12.9578 12.9578 16.2994 16.2994 17.7486 17.7486 17.7505 17.7505 19.5079 19.5079 k = 0.0000 0.2283-0.0000 ( 1330 PWs) bands (ev): -11.1239 -11.1239 -6.0706 -6.0706 -3.7462 -3.7462 -3.7452 -3.7452 -1.5464 -1.5464 0.3557 0.3557 3.6233 3.6233 3.9850 3.9850 3.9863 3.9863 5.9290 5.9290 6.5678 6.5678 6.5690 6.5690 6.7105 6.7105 12.4346 12.4346 12.8999 12.8999 12.9099 12.9099 16.3199 16.3199 17.9004 17.9004 17.9024 17.9024 19.5291 19.5291 k = 0.0000 0.2391-0.0000 ( 1330 PWs) bands (ev): -11.0815 -11.0815 -6.1962 -6.1962 -3.7324 -3.7324 -3.7314 -3.7314 -1.5238 -1.5238 0.4835 0.4835 3.5706 3.5706 3.9553 3.9553 3.9566 3.9566 5.8445 5.8445 6.5506 6.5506 6.5518 6.5518 6.7928 6.7928 12.3392 12.3392 12.8518 12.8518 12.8618 12.8618 16.3413 16.3413 18.0569 18.0569 18.0588 18.0588 19.5479 19.5479 k = 0.0000 0.2500-0.0000 ( 1334 PWs) bands (ev): -11.0374 -11.0374 -6.3207 -6.3207 -3.7185 -3.7185 -3.7175 -3.7175 -1.5008 -1.5008 0.6107 0.6107 3.5175 3.5175 3.9247 3.9247 3.9261 3.9261 5.7573 5.7573 6.5347 6.5347 6.5360 6.5360 6.8787 6.8787 12.2411 12.2411 12.8037 12.8037 12.8135 12.8135 16.3635 16.3635 18.2175 18.2175 18.2195 18.2195 19.5642 19.5642 k = 0.0000 0.2609-0.0000 ( 1334 PWs) bands (ev): -10.9917 -10.9917 -6.4439 -6.4439 -3.7045 -3.7045 -3.7035 -3.7035 -1.4774 -1.4774 0.7374 0.7374 3.4644 3.4644 3.8934 3.8934 3.8948 3.8948 5.6676 5.6676 6.5204 6.5204 6.5217 6.5217 6.9681 6.9681 12.1404 12.1404 12.7557 12.7557 12.7654 12.7654 16.3863 16.3863 18.3822 18.3822 18.3841 18.3841 19.5780 19.5780 k = 0.0000 0.2717-0.0000 ( 1330 PWs) bands (ev): -10.9445 -10.9445 -6.5657 -6.5657 -3.6904 -3.6904 -3.6894 -3.6894 -1.4537 -1.4537 0.8634 0.8634 3.4113 3.4113 3.8616 3.8616 3.8631 3.8631 5.5757 5.5757 6.5075 6.5075 6.5089 6.5089 7.0607 7.0607 12.0372 12.0372 12.7081 12.7081 12.7177 12.7177 16.4097 16.4097 18.5507 18.5507 18.5526 18.5526 19.5890 19.5890 k = 0.0000 0.2826-0.0000 ( 1322 PWs) bands (ev): -10.8958 -10.8958 -6.6859 -6.6859 -3.6764 -3.6764 -3.6753 -3.6753 -1.4297 -1.4297 0.9888 0.9888 3.3586 3.3586 3.8295 3.8295 3.8310 3.8310 5.4818 5.4818 6.4959 6.4959 6.4974 6.4974 7.1564 7.1564 11.9317 11.9317 12.6611 12.6611 12.6706 12.6706 16.4335 16.4335 18.7226 18.7226 18.7244 18.7244 19.5974 19.5974 k = 0.0000 0.2935-0.0000 ( 1322 PWs) bands (ev): -10.8458 -10.8458 -6.8044 -6.8044 -3.6624 -3.6624 -3.6614 -3.6614 -1.4057 -1.4057 1.1135 1.1135 3.3064 3.3064 3.7972 3.7972 3.7987 3.7987 5.3861 5.3861 6.4858 6.4858 6.4874 6.4874 7.2548 7.2548 11.8240 11.8240 12.6149 12.6149 12.6243 12.6243 16.4577 16.4577 18.8977 18.8977 18.8995 18.8995 19.6031 19.6031 k = 0.0000 0.3043-0.0000 ( 1322 PWs) bands (ev): -10.7945 -10.7945 -6.9209 -6.9209 -3.6487 -3.6487 -3.6475 -3.6475 -1.3817 -1.3817 1.2374 1.2374 3.2549 3.2549 3.7650 3.7650 3.7665 3.7665 5.2886 5.2886 6.4770 6.4770 6.4786 6.4786 7.3560 7.3560 11.7142 11.7142 12.5697 12.5697 12.5790 12.5790 16.4820 16.4820 19.0757 19.0757 19.0775 19.0775 19.6062 19.6062 k = 0.0000 0.3152-0.0000 ( 1322 PWs) bands (ev): -10.7420 -10.7420 -7.0354 -7.0354 -3.6351 -3.6351 -3.6340 -3.6340 -1.3580 -1.3580 1.3607 1.3607 3.2045 3.2045 3.7330 3.7330 3.7346 3.7346 5.1897 5.1897 6.4695 6.4695 6.4712 6.4712 7.4597 7.4597 11.6026 11.6026 12.5257 12.5257 12.5349 12.5349 16.5064 16.5064 19.2564 19.2564 19.2583 19.2583 19.6071 19.6071 k = 0.0000 0.3261-0.0000 ( 1326 PWs) bands (ev): -10.6886 -10.6886 -7.1475 -7.1475 -3.6218 -3.6218 -3.6207 -3.6207 -1.3345 -1.3345 1.4832 1.4832 3.1554 3.1554 3.7015 3.7015 3.7032 3.7032 5.0892 5.0892 6.4632 6.4632 6.4649 6.4649 7.5658 7.5658 11.4889 11.4889 12.4832 12.4832 12.4922 12.4922 16.5306 16.5306 19.4396 19.4396 19.4414 19.4414 19.6057 19.6057 k = 0.0000 0.3370-0.0000 ( 1326 PWs) bands (ev): -10.6343 -10.6343 -7.2571 -7.2571 -3.6089 -3.6089 -3.6078 -3.6078 -1.3114 -1.3114 1.6050 1.6050 3.1077 3.1077 3.6707 3.6707 3.6724 3.6724 4.9875 4.9875 6.4579 6.4579 6.4597 6.4597 7.6742 7.6742 11.3738 11.3738 12.4421 12.4421 12.4511 12.4511 16.5546 16.5546 19.6021 19.6021 19.6253 19.6253 19.6268 19.6268 k = 0.0000 0.3478-0.0000 ( 1326 PWs) bands (ev): -10.5795 -10.5795 -7.3640 -7.3640 -3.5965 -3.5965 -3.5953 -3.5953 -1.2888 -1.2888 1.7261 1.7261 3.0617 3.0617 3.6408 3.6408 3.6426 3.6426 4.8846 4.8846 6.4536 6.4536 6.4554 6.4554 7.7847 7.7847 11.2573 11.2573 12.4029 12.4029 12.4118 12.4118 16.5782 16.5782 19.5974 19.5974 19.8124 19.8124 19.8142 19.8142 k = 0.0000 0.3587-0.0000 ( 1334 PWs) bands (ev): -10.5242 -10.5242 -7.4677 -7.4677 -3.5846 -3.5846 -3.5833 -3.5833 -1.2671 -1.2671 1.8465 1.8465 3.0175 3.0175 3.6119 3.6119 3.6137 3.6137 4.7805 4.7805 6.4502 6.4502 6.4521 6.4521 7.8971 7.8971 11.1394 11.1394 12.3656 12.3656 12.3744 12.3744 16.6013 16.6013 19.5910 19.5910 20.0016 20.0016 20.0033 20.0033 k = 0.0000 0.3696-0.0000 ( 1334 PWs) bands (ev): -10.4689 -10.4689 -7.5681 -7.5681 -3.5732 -3.5732 -3.5719 -3.5719 -1.2461 -1.2461 1.9663 1.9663 2.9756 2.9756 3.5844 3.5844 3.5862 3.5862 4.6755 4.6755 6.4476 6.4476 6.4495 6.4495 8.0113 8.0113 11.0203 11.0203 12.3303 12.3303 12.3391 12.3391 16.6235 16.6235 19.5836 19.5836 20.1921 20.1921 20.1939 20.1939 k = 0.0000 0.3804-0.0000 ( 1326 PWs) bands (ev): -10.4139 -10.4139 -7.6647 -7.6647 -3.5624 -3.5624 -3.5612 -3.5612 -1.2260 -1.2260 2.0854 2.0854 2.9362 2.9362 3.5583 3.5583 3.5602 3.5602 4.5696 4.5696 6.4457 6.4457 6.4476 6.4476 8.1271 8.1271 10.9002 10.9002 12.2973 12.2973 12.3060 12.3060 16.6448 16.6448 19.5755 19.5755 20.3840 20.3840 20.3857 20.3857 k = 0.0000 0.3913-0.0000 ( 1326 PWs) bands (ev): -10.3597 -10.3597 -7.7570 -7.7570 -3.5524 -3.5524 -3.5511 -3.5511 -1.2071 -1.2071 2.2039 2.2039 2.8993 2.8993 3.5339 3.5339 3.5358 3.5358 4.4628 4.4628 6.4443 6.4443 6.4463 6.4463 8.2442 8.2442 10.7791 10.7791 12.2667 12.2667 12.2753 12.2753 16.6650 16.6650 19.5668 19.5668 20.5768 20.5768 20.5785 20.5785 k = 0.0000 0.4022-0.0000 ( 1326 PWs) bands (ev): -10.3066 -10.3066 -7.8446 -7.8446 -3.5431 -3.5431 -3.5418 -3.5418 -1.1895 -1.1895 2.3218 2.3218 2.8651 2.8651 3.5113 3.5113 3.5132 3.5132 4.3552 4.3552 6.4434 6.4434 6.4454 6.4454 8.3625 8.3625 10.6573 10.6573 12.2386 12.2386 12.2471 12.2471 16.6839 16.6839 19.5579 19.5579 20.7702 20.7702 20.7719 20.7719 k = 0.0000 0.4130-0.0000 ( 1326 PWs) bands (ev): -10.2554 -10.2554 -7.9267 -7.9267 -3.5346 -3.5346 -3.5333 -3.5333 -1.1733 -1.1733 2.4391 2.4391 2.8340 2.8340 3.4906 3.4906 3.4926 3.4926 4.2469 4.2469 6.4429 6.4429 6.4449 6.4449 8.4818 8.4818 10.5351 10.5351 12.2131 12.2131 12.2216 12.2216 16.7013 16.7013 19.5491 19.5491 20.9641 20.9641 20.9657 20.9657 k = 0.0000 0.4239-0.0000 ( 1334 PWs) bands (ev): -10.2067 -10.2067 -8.0028 -8.0028 -3.5270 -3.5270 -3.5257 -3.5257 -1.1586 -1.1586 2.5558 2.5558 2.8060 2.8060 3.4721 3.4721 3.4740 3.4740 4.1379 4.1379 6.4425 6.4425 6.4446 6.4446 8.6016 8.6016 10.4127 10.4127 12.1902 12.1902 12.1986 12.1986 16.7171 16.7171 19.5406 19.5406 21.1580 21.1580 21.1596 21.1596 k = 0.0000 0.4348-0.0000 ( 1334 PWs) bands (ev): -10.1614 -10.1614 -8.0718 -8.0718 -3.5203 -3.5203 -3.5190 -3.5190 -1.1456 -1.1456 2.6720 2.6720 2.7815 2.7815 3.4557 3.4557 3.4577 3.4577 4.0282 4.0282 6.4425 6.4425 6.4446 6.4446 8.7217 8.7217 10.2904 10.2904 12.1702 12.1702 12.1786 12.1786 16.7312 16.7312 19.5327 19.5327 21.3515 21.3515 21.3531 21.3531 k = 0.0000 0.4457-0.0000 ( 1334 PWs) bands (ev): -10.1204 -10.1204 -8.1329 -8.1329 -3.5146 -3.5146 -3.5133 -3.5133 -1.1343 -1.1343 2.7602 2.7602 2.7879 2.7879 3.4418 3.4418 3.4438 3.4438 3.9180 3.9180 6.4426 6.4426 6.4447 6.4447 8.8413 8.8413 10.1690 10.1690 12.1531 12.1531 12.1615 12.1615 16.7432 16.7432 19.5256 19.5256 21.5442 21.5442 21.5457 21.5457 k = 0.0000 0.4565-0.0000 ( 1326 PWs) bands (ev): -10.0848 -10.0848 -8.1850 -8.1850 -3.5098 -3.5098 -3.5085 -3.5085 -1.1249 -1.1249 2.7429 2.7429 2.9030 2.9030 3.4303 3.4303 3.4323 3.4323 3.8073 3.8073 6.4428 6.4428 6.4449 6.4449 8.9595 8.9595 10.0493 10.0493 12.1391 12.1391 12.1474 12.1474 16.7534 16.7534 19.5196 19.5196 21.7353 21.7353 21.7367 21.7367 k = 0.0000 0.4674-0.0000 ( 1338 PWs) bands (ev): -10.0556 -10.0556 -8.2270 -8.2270 -3.5061 -3.5061 -3.5048 -3.5048 -1.1176 -1.1176 2.7292 2.7292 3.0176 3.0176 3.4212 3.4212 3.4232 3.4232 3.6958 3.6958 6.4428 6.4428 6.4449 6.4449 9.0744 9.0744 9.9329 9.9329 12.1280 12.1280 12.1363 12.1363 16.7613 16.7613 19.5146 19.5146 21.9226 21.9226 21.9240 21.9240 k = 0.0000 0.4783-0.0000 ( 1342 PWs) bands (ev): -10.0339 -10.0339 -8.2580 -8.2580 -3.5035 -3.5035 -3.5021 -3.5021 -1.1122 -1.1122 2.7194 2.7194 3.1318 3.1318 3.4146 3.4146 3.4167 3.4167 3.5839 3.5839 6.4429 6.4429 6.4451 6.4451 9.1810 9.1810 9.8253 9.8253 12.1201 12.1201 12.1284 12.1284 16.7670 16.7670 19.5110 19.5110 21.9822 21.9822 22.1032 22.1032 k = 0.0000 0.4891-0.0000 ( 1342 PWs) bands (ev): -10.0204 -10.0204 -8.2769 -8.2769 -3.5018 -3.5018 -3.5005 -3.5005 -1.1090 -1.1090 2.7134 2.7134 3.2455 3.2455 3.4107 3.4107 3.4127 3.4127 3.4716 3.4716 6.4431 6.4431 6.4452 6.4452 9.2678 9.2678 9.7380 9.7380 12.1153 12.1153 12.1236 12.1236 16.7705 16.7705 19.5088 19.5088 21.9897 21.9897 22.2640 22.2640 k = 0.0000 0.5000-0.0000 ( 1342 PWs) bands (ev): -10.0159 -10.0159 -8.2833 -8.2833 -3.5013 -3.5013 -3.5000 -3.5000 -1.1080 -1.1080 2.7114 2.7114 3.3570 3.3570 3.3606 3.3606 3.4094 3.4094 3.4114 3.4114 6.4431 6.4431 6.4452 6.4452 9.3051 9.3051 9.7006 9.7006 12.1138 12.1138 12.1220 12.1220 16.7716 16.7716 19.5081 19.5081 21.9922 21.9922 22.3467 22.3467 k = 0.0000 0.5000-0.0000 ( 1342 PWs) bands (ev): -10.0159 -10.0159 -8.2833 -8.2833 -3.5013 -3.5013 -3.5000 -3.5000 -1.1080 -1.1080 2.7114 2.7114 3.3570 3.3570 3.3606 3.3606 3.4094 3.4094 3.4114 3.4114 6.4431 6.4431 6.4452 6.4452 9.3051 9.3051 9.7006 9.7006 12.1138 12.1138 12.1220 12.1220 16.7716 16.7716 19.5081 19.5081 21.9922 21.9922 22.3467 22.3467 k = 0.0109 0.5000-0.0000 ( 1342 PWs) bands (ev): -10.0148 -10.0148 -8.2825 -8.2825 -3.5066 -3.5066 -3.5013 -3.5013 -1.1033 -1.1033 2.7025 2.7029 3.2998 3.3009 3.3168 3.3176 3.4558 3.4565 3.4768 3.4773 6.4400 6.4401 6.4428 6.4429 9.3075 9.3081 9.6990 9.6991 12.1131 12.1136 12.1218 12.1219 16.7760 16.7760 19.5110 19.5111 21.9905 21.9907 22.3420 22.3425 k = 0.0217 0.5000-0.0000 ( 1342 PWs) bands (ev): -10.0117 -10.0117 -8.2801 -8.2801 -3.5241 -3.5241 -3.5035 -3.5034 -1.0896 -1.0895 2.6762 2.6769 3.2350 3.2364 3.2577 3.2587 3.5219 3.5226 3.5714 3.5716 6.4297 6.4298 6.4371 6.4372 9.3152 9.3163 9.6944 9.6947 12.1105 12.1115 12.1223 12.1224 16.7890 16.7891 19.5200 19.5201 21.9855 21.9859 22.3262 22.3270 k = 0.0326 0.5000-0.0000 ( 1338 PWs) bands (ev): -10.0065 -10.0065 -8.2761 -8.2761 -3.5528 -3.5528 -3.5071 -3.5070 -1.0670 -1.0670 2.6331 2.6341 3.1830 3.1846 3.1997 3.2007 3.5918 3.5924 3.6724 3.6725 6.4124 6.4126 6.4281 6.4283 9.3278 9.3294 9.6868 9.6872 12.1048 12.1063 12.1249 12.1250 16.8106 16.8108 19.5349 19.5350 21.9767 21.9774 22.2997 22.3007 k = 0.0435 0.5000-0.0000 ( 1330 PWs) bands (ev): -9.9991 -9.9991 -8.2705 -8.2705 -3.5921 -3.5921 -3.5122 -3.5121 -1.0364 -1.0363 2.5754 2.5764 3.1429 3.1444 3.1454 3.1466 3.6641 3.6647 3.7769 3.7772 6.3888 6.3892 6.4157 6.4160 9.3451 9.3472 9.6763 9.6768 12.0966 12.0985 12.1292 12.1294 16.8409 16.8410 19.5558 19.5558 21.9635 21.9645 22.2625 22.2638 k = 0.0543 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.9897 -9.9897 -8.2634 -8.2633 -3.6412 -3.6411 -3.5188 -3.5186 -0.9985 -0.9984 2.5062 2.5073 3.0900 3.0912 3.1174 3.1190 3.7386 3.7390 3.8832 3.8838 6.3597 6.3602 6.4000 6.4004 9.3662 9.3688 9.6628 9.6635 12.0862 12.0885 12.1349 12.1352 16.8793 16.8795 19.5821 19.5822 21.9452 21.9464 22.2150 22.2165 k = 0.0652 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.9782 -9.9781 -8.2546 -8.2546 -3.6990 -3.6989 -3.5268 -3.5266 -0.9541 -0.9539 2.4295 2.4304 3.0388 3.0400 3.0988 3.1003 3.8148 3.8152 3.9902 3.9911 6.3261 6.3267 6.3812 6.3817 9.3905 9.3937 9.6465 9.6472 12.0743 12.0770 12.1419 12.1423 16.9258 16.9261 19.6140 19.6142 21.9211 21.9226 22.1582 22.1598 k = 0.0761 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.9646 -9.9646 -8.2444 -8.2443 -3.7647 -3.7646 -3.5364 -3.5362 -0.9040 -0.9039 2.3482 2.3490 2.9899 2.9911 3.0863 3.0878 3.8927 3.8930 4.0967 4.0978 6.2890 6.2898 6.3595 6.3601 9.4173 9.4209 9.6273 9.6282 12.0611 12.0642 12.1502 12.1507 16.9802 16.9805 19.6513 19.6514 21.8909 21.8928 22.0932 22.0948 k = 0.0870 0.5000-0.0000 ( 1340 PWs) bands (ev): -9.9489 -9.9489 -8.2326 -8.2325 -3.8374 -3.8373 -3.5477 -3.5474 -0.8492 -0.8491 2.2647 2.2654 2.9434 2.9446 3.0780 3.0794 3.9719 3.9720 4.2014 4.2027 6.2499 6.2509 6.3352 6.3359 9.4457 9.4498 9.6055 9.6065 12.0473 12.0508 12.1598 12.1602 17.0421 17.0424 19.6935 19.6937 21.8546 21.8568 22.0211 22.0228 k = 0.0978 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.9311 -9.9311 -8.2192 -8.2192 -3.9162 -3.9161 -3.5605 -3.5602 -0.7904 -0.7902 2.1809 2.1815 2.8992 2.9005 3.0725 3.0739 4.0520 4.0521 4.3031 4.3047 6.2102 6.2114 6.3086 6.3095 9.4750 9.4796 9.5811 9.5822 12.0335 12.0374 12.1705 12.1710 17.1113 17.1117 19.7405 19.7407 21.8127 21.8152 21.9436 21.9453 k = 0.1087 0.5000-0.0000 ( 1338 PWs) bands (ev): -9.9113 -9.9113 -8.2044 -8.2043 -4.0002 -4.0001 -3.5750 -3.5747 -0.7283 -0.7280 2.0979 2.0985 2.8572 2.8585 3.0689 3.0702 4.1327 4.1328 4.4002 4.4022 6.1716 6.1732 6.2800 6.2810 9.5042 9.5091 9.5543 9.5554 12.0200 12.0243 12.1824 12.1829 17.1875 17.1879 19.7917 19.7921 21.7656 21.7684 21.8617 21.8634 k = 0.1196 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.8894 -9.8894 -8.1881 -8.1880 -4.0889 -4.0888 -3.5912 -3.5909 -0.6634 -0.6631 2.0168 2.0173 2.8175 2.8188 3.0665 3.0677 4.2136 4.2139 4.4913 4.4936 6.1363 6.1382 6.2500 6.2511 9.5249 9.5263 9.5329 9.5379 12.0076 12.0122 12.1954 12.1960 17.2702 17.2707 19.8470 19.8474 21.7142 21.7173 21.7765 21.7781 k = 0.1304 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.8655 -9.8655 -8.1704 -8.1703 -4.1815 -4.1814 -3.6092 -3.6088 -0.5963 -0.5960 1.9380 1.9385 2.7798 2.7812 3.0647 3.0659 4.2941 4.2946 4.5741 4.5768 6.1066 6.1087 6.2190 6.2203 9.4938 9.4950 9.5593 9.5650 11.9969 12.0018 12.2094 12.2100 17.3593 17.3598 19.9056 19.9062 21.6595 21.6629 21.6888 21.6904 k = 0.1413 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.8395 -9.8395 -8.1512 -8.1512 -4.2775 -4.2773 -3.6290 -3.6286 -0.5274 -0.5271 1.8623 1.8626 2.7442 2.7455 3.0632 3.0644 4.3738 4.3744 4.6466 4.6496 6.0849 6.0874 6.1877 6.1892 9.4605 9.4617 9.5837 9.5896 11.9882 11.9935 12.2243 12.2250 17.4544 17.4549 19.9670 19.9678 21.5994 21.6009 21.6026 21.6062 k = 0.1522 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.8115 -9.8115 -8.1307 -8.1306 -4.3763 -4.3762 -3.6506 -3.6502 -0.4572 -0.4569 1.7899 1.7902 2.7104 2.7118 3.0616 3.0627 4.4516 4.4524 4.7063 4.7097 6.0741 6.0770 6.1568 6.1586 9.4253 9.4266 9.6051 9.6113 11.9823 11.9878 12.2402 12.2409 17.5551 17.5556 20.0305 20.0314 21.5091 21.5105 21.5444 21.5483 k = 0.1630 0.5000-0.0000 ( 1338 PWs) bands (ev): -9.7815 -9.7814 -8.1089 -8.1088 -4.4776 -4.4775 -3.6740 -3.6736 -0.3860 -0.3856 1.7212 1.7215 2.6785 2.6799 3.0595 3.0606 4.5268 4.5279 4.7514 4.7550 6.0765 6.0796 6.1273 6.1293 9.3884 9.3898 9.6229 9.6293 11.9795 11.9852 12.2568 12.2575 17.6612 17.6617 20.0951 20.0963 21.4183 21.4196 21.4861 21.4903 k = 0.1739 0.5000-0.0000 ( 1334 PWs) bands (ev): -9.7494 -9.7494 -8.0857 -8.0857 -4.5810 -4.5808 -3.6993 -3.6988 -0.3139 -0.3134 1.6566 1.6568 2.6483 2.6498 3.0567 3.0578 4.5984 4.5997 4.7806 4.7844 6.0935 6.0965 6.1003 6.1028 9.3502 9.3515 9.6368 9.6434 11.9801 11.9860 12.2743 12.2749 17.7724 17.7729 20.1598 20.1612 21.3277 21.3289 21.4294 21.4340 k = 0.1848 0.5000-0.0000 ( 1330 PWs) bands (ev): -9.7153 -9.7153 -8.0614 -8.0613 -4.6860 -4.6859 -3.7264 -3.7259 -0.2412 -0.2407 1.5961 1.5963 2.6197 2.6212 3.0528 3.0539 4.6650 4.6666 4.7939 4.7977 6.0768 6.0793 6.1259 6.1293 9.3106 9.3120 9.6464 9.6531 11.9846 11.9906 12.2923 12.2930 17.8883 17.8888 20.2228 20.2245 21.2377 21.2388 21.3759 21.3808 k = 0.1957 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.6793 -9.6793 -8.0358 -8.0358 -4.7924 -4.7923 -3.7554 -3.7549 -0.1681 -0.1676 1.5401 1.5403 2.5925 2.5940 3.0476 3.0487 4.7253 4.7272 4.7926 4.7964 6.0585 6.0612 6.1722 6.1755 9.2700 9.2713 9.6515 9.6583 11.9930 11.9991 12.3109 12.3116 18.0086 18.0090 20.2822 20.2842 21.1487 21.1496 21.3277 21.3330 k = 0.2065 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.6413 -9.6413 -8.0092 -8.0091 -4.8999 -4.8998 -3.7861 -3.7856 -0.0947 -0.0942 1.4887 1.4888 2.5667 2.5682 3.0406 3.0417 4.7770 4.7797 4.7798 4.7825 6.0468 6.0498 6.2308 6.2340 9.2284 9.2298 9.6521 9.6588 12.0053 12.0114 12.3299 12.3306 18.1330 18.1334 20.3353 20.3378 21.0611 21.0619 21.2874 21.2931 k = 0.2174 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.6013 -9.6013 -7.9815 -7.9814 -5.0083 -5.0081 -3.8186 -3.8181 -0.0212 -0.0206 1.4419 1.4420 2.5420 2.5435 3.0316 3.0327 4.7553 4.7587 4.8209 4.8232 6.0431 6.0464 6.2992 6.3023 9.1862 9.1875 9.6481 9.6549 12.0215 12.0276 12.3493 12.3499 18.2611 18.2615 20.3790 20.3818 20.9752 20.9759 21.2583 21.2644 k = 0.2283 0.5000-0.0000 ( 1328 PWs) bands (ev): -9.5594 -9.5594 -7.9528 -7.9527 -5.1173 -5.1171 -3.8528 -3.8522 0.0524 0.0530 1.3999 1.3999 2.5183 2.5199 3.0202 3.0213 4.7246 4.7279 4.8533 4.8558 6.0489 6.0524 6.3751 6.3780 9.1436 9.1449 9.6399 9.6465 12.0416 12.0476 12.3690 12.3696 18.3927 18.3930 20.4100 20.4130 20.8915 20.8920 21.2440 21.2503 k = 0.2391 0.5000-0.0000 ( 1328 PWs) bands (ev): -9.5157 -9.5156 -7.9232 -7.9231 -5.2266 -5.2265 -3.8885 -3.8880 0.1260 0.1266 1.3627 1.3627 2.4956 2.4972 3.0061 3.0072 4.6893 4.6923 4.8743 4.8769 6.0649 6.0684 6.4563 6.4590 9.1007 9.1019 9.6275 9.6341 12.0651 12.0709 12.3888 12.3894 18.5273 18.5276 20.4255 20.4286 20.8102 20.8105 21.2468 21.2531 k = 0.2500 0.5000-0.0000 ( 1328 PWs) bands (ev): -9.4700 -9.4699 -7.8928 -7.8927 -5.3362 -5.3361 -3.9257 -3.9252 0.1994 0.2001 1.3304 1.3304 2.4736 2.4752 2.9889 2.9901 4.6513 4.6540 4.8837 4.8864 6.0910 6.0946 6.5409 6.5434 9.0577 9.0589 9.6115 9.6178 12.0917 12.0974 12.4087 12.4092 18.6647 18.6648 20.4247 20.4277 20.7317 20.7318 21.2676 21.2737 k = 0.2609 0.5000-0.0000 ( 1328 PWs) bands (ev): -9.4225 -9.4224 -7.8617 -7.8616 -5.4458 -5.4457 -3.9643 -3.9637 0.2726 0.2733 1.3029 1.3030 2.4521 2.4537 2.9684 2.9696 4.6123 4.6149 4.8822 4.8849 6.1268 6.1304 6.6275 6.6298 9.0149 9.0161 9.5921 9.5983 12.1212 12.1267 12.4285 12.4290 18.8042 18.8042 20.4089 20.4116 20.6564 20.6565 21.3048 21.3106 k = 0.2717 0.5000-0.0000 ( 1336 PWs) bands (ev): -9.3732 -9.3731 -7.8300 -7.8299 -5.5552 -5.5551 -4.0040 -4.0035 0.3456 0.3464 1.2803 1.2803 2.4310 2.4326 2.9444 2.9455 4.5737 4.5760 4.8710 4.8736 6.1709 6.1744 6.7148 6.7170 8.9724 8.9735 9.5698 9.5758 12.1529 12.1582 12.4481 12.4486 18.9452 18.9455 20.3809 20.3834 20.5845 20.5849 21.3553 21.3607 k = 0.2826 0.5000-0.0000 ( 1336 PWs) bands (ev): -9.3221 -9.3220 -7.7978 -7.7977 -5.6643 -5.6642 -4.0447 -4.0442 0.4183 0.4191 1.2625 1.2626 2.4102 2.4118 2.9165 2.9177 4.5365 4.5386 4.8515 4.8540 6.2219 6.2252 6.8018 6.8039 8.9305 8.9316 9.5451 9.5508 12.1866 12.1917 12.4675 12.4679 19.0871 19.0876 20.3441 20.3462 20.5169 20.5177 21.4156 21.4205 k = 0.2935 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.2692 -9.2692 -7.7653 -7.7651 -5.7729 -5.7728 -4.0862 -4.0857 0.4907 0.4915 1.2495 1.2495 2.3894 2.3911 2.8849 2.8860 4.5015 4.5035 4.8254 4.8277 6.2781 6.2813 6.8879 6.8898 8.8893 8.8903 9.5185 9.5239 12.2218 12.2267 12.4867 12.4871 19.2290 19.2299 20.3014 20.3032 20.4546 20.4558 21.4827 21.4872 k = 0.3043 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.2147 -9.2147 -7.7325 -7.7324 -5.8809 -5.8808 -4.1283 -4.1278 0.5626 0.5635 1.2411 1.2411 2.3685 2.3702 2.8493 2.8505 4.4693 4.4711 4.7941 4.7963 6.3379 6.3410 6.9723 6.9740 8.8491 8.8500 9.4904 9.4955 12.2580 12.2626 12.5054 12.5059 19.3691 19.3704 20.2551 20.2565 20.3989 20.4006 21.5536 21.5576 k = 0.3152 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.1586 -9.1586 -7.6996 -7.6995 -5.9880 -5.9879 -4.1707 -4.1702 0.6341 0.6350 1.2373 1.2373 2.3473 2.3490 2.8100 2.8111 4.4402 4.4418 4.7590 4.7610 6.4000 6.4029 7.0544 7.0559 8.8099 8.8108 9.4612 9.4661 12.2948 12.2992 12.5237 12.5241 19.5048 19.5067 20.2068 20.2080 20.3522 20.3546 21.6264 21.6301 k = 0.3261 0.5000-0.0000 ( 1332 PWs) bands (ev): -9.1010 -9.1009 -7.6669 -7.6668 -6.0942 -6.0941 -4.2132 -4.2127 0.7050 0.7060 1.2379 1.2380 2.3256 2.3273 2.7670 2.7681 4.4144 4.4158 4.7213 4.7232 6.4631 6.4658 7.1337 7.1352 8.7721 8.7729 9.4315 9.4360 12.3318 12.3359 12.5414 12.5417 19.6312 19.6340 20.1579 20.1589 20.3191 20.3223 21.6997 21.7030 k = 0.3370 0.5000-0.0000 ( 1328 PWs) bands (ev): -9.0419 -9.0418 -7.6344 -7.6343 -6.1993 -6.1991 -4.2555 -4.2550 0.7753 0.7763 1.2428 1.2429 2.3032 2.3049 2.7207 2.7218 4.3918 4.3932 4.6821 4.6838 6.5263 6.5288 7.2099 7.2113 8.7357 8.7365 9.4016 9.4058 12.3686 12.3724 12.5584 12.5587 19.7398 19.7436 20.1093 20.1101 20.3080 20.3123 21.7720 21.7750 k = 0.3478 0.5000-0.0000 ( 1330 PWs) bands (ev): -8.9814 -8.9814 -7.6024 -7.6023 -6.3030 -6.3029 -4.2973 -4.2969 0.8450 0.8460 1.2519 1.2520 2.2799 2.2817 2.6713 2.6725 4.3725 4.3737 4.6422 4.6437 6.5884 6.5908 7.2826 7.2839 8.7008 8.7016 9.3719 9.3758 12.4047 12.4082 12.5747 12.5750 19.8178 19.8224 20.0618 20.0624 20.3316 20.3367 21.8423 21.8450 k = 0.3587 0.5000-0.0000 ( 1324 PWs) bands (ev): -8.9198 -8.9198 -7.5710 -7.5709 -6.4052 -6.4051 -4.3383 -4.3379 0.9138 0.9149 1.2649 1.2650 2.2557 2.2574 2.6194 2.6205 4.3562 4.3573 4.6023 4.6037 6.6490 6.6512 7.3516 7.3527 8.6678 8.6685 9.3428 9.3464 12.4399 12.4432 12.5903 12.5906 19.8575 19.8621 20.0158 20.0164 20.3980 20.4032 21.9099 21.9122 k = 0.3696 0.5000-0.0000 ( 1324 PWs) bands (ev): -8.8572 -8.8571 -7.5405 -7.5404 -6.5056 -6.5055 -4.3782 -4.3778 0.9818 0.9829 1.2816 1.2818 2.2303 2.2320 2.5654 2.5664 4.3426 4.3436 4.5631 4.5644 6.7073 6.7092 7.4164 7.4174 8.6366 8.6372 9.3146 9.3179 12.4738 12.4768 12.6049 12.6052 19.8654 19.8695 19.9720 19.9724 20.4999 20.5045 21.9739 21.9759 k = 0.3804 0.5000-0.0000 ( 1336 PWs) bands (ev): -8.7937 -8.7936 -7.5112 -7.5111 -6.6041 -6.6040 -4.4166 -4.4162 1.0487 1.0499 1.3019 1.3020 2.2036 2.2053 2.5095 2.5106 4.3315 4.3324 4.5251 4.5262 6.7625 6.7644 7.4767 7.4776 8.6074 8.6079 9.2875 9.2906 12.5060 12.5087 12.6185 12.6187 19.8550 19.8584 19.9305 19.9309 20.6226 20.6265 22.0336 22.0354 k = 0.3913 0.5000-0.0000 ( 1336 PWs) bands (ev): -8.7297 -8.7296 -7.4832 -7.4831 -6.7001 -6.7000 -4.4532 -4.4529 1.1145 1.1157 1.3255 1.3257 2.1755 2.1772 2.4527 2.4537 4.3226 4.3234 4.4890 4.4900 6.8146 6.8162 7.5325 7.5334 8.5803 8.5809 9.2620 9.2648 12.5364 12.5388 12.6312 12.6314 19.8362 19.8391 19.8918 19.8921 20.7555 20.7588 22.0888 22.0904 k = 0.4022 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.6655 -8.6655 -7.4568 -7.4567 -6.7934 -6.7933 -4.4877 -4.4874 1.1790 1.1802 1.3520 1.3522 2.1460 2.1477 2.3952 2.3962 4.3157 4.3163 4.4550 4.4559 6.8628 6.8643 7.5834 7.5842 8.5556 8.5560 9.2382 9.2407 12.5646 12.5668 12.6427 12.6429 19.8143 19.8167 19.8561 19.8563 20.8922 20.8950 22.1319 22.1343 k = 0.4130 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.6017 -8.6017 -7.4323 -7.4322 -6.8835 -6.8834 -4.5198 -4.5195 1.2419 1.2432 1.3812 1.3814 2.1150 2.1167 2.3378 2.3387 4.3103 4.3109 4.4237 4.4244 6.9069 6.9082 7.6295 7.6302 8.5332 8.5336 9.2165 9.2187 12.5905 12.5925 12.6532 12.6533 19.7921 19.7941 19.8236 19.8239 21.0290 21.0313 22.1086 22.1101 k = 0.4239 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.5389 -8.5388 -7.4099 -7.4098 -6.9695 -6.9694 -4.5490 -4.5487 1.3030 1.3043 1.4125 1.4128 2.0827 2.0843 2.2811 2.2819 4.3062 4.3067 4.3952 4.3959 6.9465 6.9477 7.6704 7.6710 8.5132 8.5136 9.1968 9.1987 12.6139 12.6156 12.6626 12.6627 19.7711 19.7728 19.7946 19.7948 21.1627 21.1646 22.0866 22.0880 k = 0.4348 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.4779 -8.4778 -7.3899 -7.3898 -7.0506 -7.0505 -4.5750 -4.5748 1.3618 1.3631 1.4454 1.4457 2.0492 2.0508 2.2258 2.2266 4.3032 4.3036 4.3700 4.3706 6.9814 6.9824 7.7061 7.7066 8.4958 8.4961 9.1795 9.1812 12.6345 12.6360 12.6708 12.6709 19.7522 19.7535 19.7692 19.7693 21.2906 21.2921 22.0678 22.0692 k = 0.4457 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.4200 -8.4200 -7.3725 -7.3724 -7.1255 -7.1254 -4.5977 -4.5975 1.4177 1.4190 1.4790 1.4793 2.0151 2.0166 2.1731 2.1738 4.3011 4.3014 4.3483 4.3487 7.0113 7.0121 7.7365 7.7369 8.4809 8.4812 9.1647 9.1661 12.6523 12.6535 12.6779 12.6779 19.7356 19.7367 19.7474 19.7475 21.4096 21.4107 22.0529 22.0542 k = 0.4565 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.3670 -8.3669 -7.3579 -7.3578 -7.1926 -7.1925 -4.6166 -4.6165 1.4699 1.4711 1.5121 1.5124 1.9809 1.9824 2.1242 2.1248 4.2996 4.2998 4.3302 4.3306 7.0361 7.0367 7.7615 7.7618 8.4687 8.4689 9.1524 9.1535 12.6669 12.6680 12.6837 12.6837 19.7219 19.7227 19.7295 19.7296 21.5158 21.5165 22.0425 22.0438 k = 0.4674 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.3210 -8.3209 -7.3463 -7.3463 -7.2495 -7.2494 -4.6316 -4.6315 1.5169 1.5179 1.5429 1.5432 1.9483 1.9495 2.0810 2.0815 4.2986 4.2988 4.3160 4.3163 7.0555 7.0560 7.7810 7.7812 8.4592 8.4593 9.1429 9.1437 12.6785 12.6793 12.6883 12.6883 19.7111 19.7117 19.7155 19.7155 21.6047 21.6050 22.0373 22.0385 k = 0.4783 0.5000-0.0000 ( 1340 PWs) bands (ev): -8.2848 -8.2848 -7.3379 -7.3379 -7.2934 -7.2934 -4.6424 -4.6424 1.5560 1.5568 1.5689 1.5692 1.9196 1.9206 2.0461 2.0465 4.2979 4.2981 4.3058 4.3059 7.0695 7.0698 7.7949 7.7951 8.4523 8.4524 9.1360 9.1365 12.6867 12.6873 12.6917 12.6917 19.7033 19.7037 19.7055 19.7055 21.6713 21.6713 22.0370 22.0380 k = 0.4891 0.5000-0.0000 ( 1352 PWs) bands (ev): -8.2614 -8.2614 -7.3328 -7.3328 -7.3215 -7.3215 -4.6490 -4.6490 1.5830 1.5834 1.5869 1.5871 1.8989 1.8994 2.0229 2.0231 4.2975 4.2976 4.2996 4.2996 7.0779 7.0781 7.8033 7.8034 8.4481 8.4482 9.1319 9.1322 12.6912 12.6915 12.6940 12.6941 19.6984 19.6986 19.6996 19.6996 21.7120 21.7120 22.0393 22.0399 k = 0.5000 0.5000-0.0000 ( 1356 PWs) bands (ev): -8.2533 -8.2533 -7.3312 -7.3312 -7.3311 -7.3311 -4.6512 -4.6512 1.5925 1.5925 1.5940 1.5940 1.8913 1.8913 2.0147 2.0147 4.2971 4.2971 4.2978 4.2978 7.0808 7.0808 7.8061 7.8061 8.4468 8.4468 9.1306 9.1306 12.6926 12.6926 12.6950 12.6950 19.6967 19.6967 19.6977 19.6977 21.7255 21.7255 22.0410 22.0410 k = 0.5000 0.5000-0.0000 ( 1356 PWs) bands (ev): -8.2533 -8.2533 -7.3312 -7.3312 -7.3311 -7.3311 -4.6512 -4.6512 1.5925 1.5925 1.5940 1.5940 1.8913 1.8913 2.0147 2.0147 4.2971 4.2971 4.2978 4.2978 7.0808 7.0808 7.8061 7.8061 8.4468 8.4468 9.1306 9.1306 12.6926 12.6926 12.6950 12.6950 19.6967 19.6967 19.6977 19.6977 21.7255 21.7255 22.0410 22.0410 k = 0.4923 0.4923-0.0000 ( 1356 PWs) bands (ev): -8.2615 -8.2615 -7.3301 -7.3301 -7.3242 -7.3242 -4.6490 -4.6490 1.5770 1.5773 1.5934 1.5934 1.8979 1.8985 2.0234 2.0236 4.2975 4.2976 4.2996 4.2996 7.0779 7.0781 7.8033 7.8034 8.4481 8.4482 9.1319 9.1322 12.6900 12.6903 12.6952 12.6952 19.6947 19.6948 19.7033 19.7034 21.7120 21.7120 22.0391 22.0396 k = 0.4846 0.4846-0.0000 ( 1336 PWs) bands (ev): -8.2852 -8.2851 -7.3269 -7.3269 -7.3040 -7.3040 -4.6424 -4.6423 1.5359 1.5365 1.5939 1.5939 1.9082 1.9091 2.0530 2.0533 4.2978 4.2980 4.3059 4.3060 7.0695 7.0698 7.7951 7.7953 8.4523 8.4524 9.1360 9.1366 12.6803 12.6809 12.6982 12.6983 19.6874 19.6876 19.7214 19.7216 21.6734 21.6735 22.0336 22.0347 k = 0.4769 0.4769-0.0000 ( 1336 PWs) bands (ev): -8.3225 -8.3224 -7.3217 -7.3217 -7.2726 -7.2725 -4.6315 -4.6314 1.4814 1.4822 1.5945 1.5946 1.9101 1.9111 2.1037 2.1040 4.2983 4.2985 4.3161 4.3163 7.0551 7.0556 7.7816 7.7818 8.4591 8.4592 9.1429 9.1437 12.6637 12.6646 12.7033 12.7034 19.6753 19.6756 19.7514 19.7517 21.6132 21.6133 22.0231 22.0248 k = 0.4692 0.4692-0.0000 ( 1336 PWs) bands (ev): -8.3710 -8.3709 -7.3144 -7.3144 -7.2323 -7.2321 -4.6164 -4.6162 1.4208 1.4217 1.5955 1.5956 1.9033 1.9044 2.1688 2.1690 4.2990 4.2992 4.3303 4.3305 7.0347 7.0354 7.7634 7.7637 8.4685 8.4687 9.1526 9.1537 12.6409 12.6419 12.7103 12.7105 19.6585 19.6588 19.7931 19.7935 21.5363 21.5363 22.0059 22.0082 k = 0.4615 0.4615-0.0000 ( 1332 PWs) bands (ev): -8.4283 -8.4283 -7.3050 -7.3049 -7.1853 -7.1852 -4.5971 -4.5970 1.3578 1.3587 1.5967 1.5968 1.8905 1.8916 2.2423 2.2425 4.2999 4.3002 4.3483 4.3485 7.0081 7.0089 7.7410 7.7414 8.4803 8.4806 9.1650 9.1664 12.6120 12.6134 12.7192 12.7195 19.6372 19.6376 19.8460 19.8466 21.4468 21.4469 21.9798 21.9827 k = 0.4538 0.4538-0.0000 ( 1332 PWs) bands (ev): -8.4924 -8.4923 -7.2935 -7.2934 -7.1337 -7.1335 -4.5740 -4.5738 1.2942 1.2952 1.5980 1.5981 1.8733 1.8745 2.3207 2.3209 4.3009 4.3013 4.3698 4.3701 6.9748 6.9758 7.7153 7.7158 8.4945 8.4948 9.1801 9.1818 12.5777 12.5793 12.7300 12.7302 19.6117 19.6122 19.9098 19.9105 21.3482 21.3485 21.9426 21.9460 k = 0.4462 0.4462-0.0000 ( 1332 PWs) bands (ev): -8.5616 -8.5615 -7.2799 -7.2798 -7.0790 -7.0788 -4.5473 -4.5470 1.2309 1.2320 1.5994 1.5996 1.8529 1.8541 2.4025 2.4027 4.3020 4.3025 4.3947 4.3950 6.9346 6.9358 7.6869 7.6876 8.5107 8.5111 9.1979 9.1999 12.5384 12.5402 12.7424 12.7427 19.5821 19.5826 19.9836 19.9845 21.2433 21.2438 21.8930 21.8967 k = 0.4385 0.4385-0.0000 ( 1332 PWs) bands (ev): -8.6346 -8.6346 -7.2642 -7.2642 -7.0222 -7.0219 -4.5171 -4.5168 1.1686 1.1698 1.6009 1.6011 1.8299 1.8312 2.4866 2.4868 4.3033 4.3038 4.4226 4.4229 6.8873 6.8886 7.6568 7.6575 8.5288 8.5292 9.2183 9.2206 12.4946 12.4967 12.7563 12.7567 19.5487 19.5493 20.0664 20.0677 21.1342 21.1351 21.8306 21.8345 k = 0.4308 0.4308-0.0000 ( 1332 PWs) bands (ev): -8.7106 -8.7106 -7.2464 -7.2464 -6.9641 -6.9639 -4.4839 -4.4836 1.1076 1.1088 1.6024 1.6026 1.8051 1.8065 2.5724 2.5727 4.3046 4.3052 4.4533 4.4536 6.8326 6.8341 7.6257 7.6265 8.5483 8.5488 9.2414 9.2440 12.4471 12.4495 12.7717 12.7721 19.5118 19.5125 20.1568 20.1585 21.0232 21.0246 21.7561 21.7601 k = 0.4231 0.4231-0.0000 ( 1328 PWs) bands (ev): -8.7887 -8.7887 -7.2266 -7.2266 -6.9055 -6.9052 -4.4479 -4.4475 1.0480 1.0493 1.6038 1.6041 1.7792 1.7806 2.6596 2.6599 4.3061 4.3068 4.4866 4.4870 6.7707 6.7724 7.5942 7.5950 8.5689 8.5695 9.2671 9.2701 12.3967 12.3994 12.7884 12.7888 19.4717 19.4724 20.2518 20.2543 20.9134 20.9158 21.6710 21.6750 k = 0.4154 0.4154-0.0000 ( 1328 PWs) bands (ev): -8.8684 -8.8684 -7.2047 -7.2046 -6.8465 -6.8463 -4.4096 -4.4092 0.9900 0.9914 1.6050 1.6052 1.7525 1.7541 2.7479 2.7483 4.3075 4.3083 4.5222 4.5226 6.7016 6.7034 7.5628 7.5637 8.5900 8.5908 9.2955 9.2988 12.3439 12.3469 12.8063 12.8067 19.4285 19.4293 20.3433 20.3472 20.8122 20.8161 21.5768 21.5808 k = 0.4077 0.4077-0.0000 ( 1328 PWs) bands (ev): -8.9492 -8.9492 -7.1807 -7.1807 -6.7876 -6.7873 -4.3693 -4.3688 0.9335 0.9349 1.6058 1.6061 1.7259 1.7275 2.8371 2.8375 4.3090 4.3099 4.5599 4.5603 6.6257 6.6276 7.5319 7.5328 8.6112 8.6120 9.3266 9.3302 12.2897 12.2929 12.8252 12.8256 19.3826 19.3835 20.4078 20.4140 20.7426 20.7489 21.4752 21.4791 k = 0.4000 0.4000-0.0000 ( 1328 PWs) bands (ev): -9.0308 -9.0307 -7.1546 -7.1546 -6.7288 -6.7285 -4.3274 -4.3269 0.8785 0.8800 1.6061 1.6065 1.7000 1.7016 2.9270 2.9274 4.3105 4.3114 4.5995 4.5999 6.5435 6.5455 7.5017 7.5027 8.6316 8.6325 9.3605 9.3645 12.2350 12.2385 12.8450 12.8454 19.3342 19.3351 20.3975 20.4039 20.7546 20.7613 21.3675 21.3713 k = 0.3923 0.3923-0.0000 ( 1330 PWs) bands (ev): -9.1127 -9.1127 -7.1265 -7.1265 -6.6703 -6.6700 -4.2844 -4.2838 0.8249 0.8265 1.6059 1.6062 1.6753 1.6770 3.0174 3.0179 4.3118 4.3129 4.6408 4.6412 6.4555 6.4576 7.4724 7.4734 8.6506 8.6515 9.3974 9.4017 12.1807 12.1845 12.8655 12.8660 19.2835 19.2844 20.3168 20.3217 20.8422 20.8476 21.2547 21.2584 k = 0.3846 0.3846-0.0000 ( 1322 PWs) bands (ev): -9.1948 -9.1948 -7.0964 -7.0963 -6.6121 -6.6117 -4.2407 -4.2401 0.7725 0.7741 1.6048 1.6052 1.6526 1.6544 3.1084 3.1089 4.3131 4.3142 4.6837 4.6841 6.3626 6.3648 7.4441 7.4452 8.6674 8.6684 9.4375 9.4422 12.1279 12.1320 12.8870 12.8874 19.2307 19.2317 20.2085 20.2121 20.9586 20.9632 21.1379 21.1415 k = 0.3769 0.3769-0.0000 ( 1328 PWs) bands (ev): -9.2768 -9.2768 -7.0641 -7.0641 -6.5541 -6.5538 -4.1967 -4.1961 0.7211 0.7227 1.6027 1.6031 1.6326 1.6344 3.1996 3.2001 4.3142 4.3154 4.7277 4.7281 6.2652 6.2674 7.4167 7.4177 8.6808 8.6818 9.4810 9.4859 12.0773 12.0816 12.9087 12.9091 19.1761 19.1771 20.0899 20.0928 21.0175 21.0210 21.0825 21.0868 k = 0.3692 0.3692-0.0000 ( 1328 PWs) bands (ev): -9.3586 -9.3586 -7.0299 -7.0298 -6.4965 -6.4961 -4.1530 -4.1524 0.6704 0.6720 1.5995 1.5999 1.6159 1.6177 3.2910 3.2916 4.3150 4.3164 4.7729 4.7733 6.1645 6.1668 7.3902 7.3912 8.6901 8.6910 9.5282 9.5334 12.0301 12.0348 12.9308 12.9312 19.1197 19.1208 19.9673 19.9697 20.8944 20.8978 21.2022 21.2066 k = 0.3615 0.3615-0.0000 ( 1326 PWs) bands (ev): -9.4399 -9.4399 -6.9935 -6.9935 -6.4390 -6.4386 -4.1099 -4.1092 0.6202 0.6218 1.5949 1.5954 1.6032 1.6050 3.3827 3.3833 4.3157 4.3172 4.8192 4.8196 6.0611 6.0635 7.3645 7.3655 8.6942 8.6951 9.5793 9.5847 11.9873 11.9923 12.9532 12.9536 19.0618 19.0629 19.8426 19.8446 20.7690 20.7722 21.3051 21.3098 k = 0.3538 0.3538-0.0000 ( 1326 PWs) bands (ev): -9.5207 -9.5206 -6.9552 -6.9551 -6.3817 -6.3813 -4.0677 -4.0671 0.5701 0.5718 1.5886 1.5890 1.5952 1.5970 3.4743 3.4749 4.3160 4.3176 4.8664 4.8668 5.9558 5.9583 7.3398 7.3407 8.6924 8.6933 9.6345 9.6400 11.9496 11.9548 12.9758 12.9762 19.0025 19.0036 19.7167 19.7185 20.6416 20.6447 21.3759 21.3807 k = 0.3462 0.3462-0.0000 ( 1330 PWs) bands (ev): -9.6007 -9.6007 -6.9149 -6.9148 -6.3244 -6.3241 -4.0270 -4.0263 0.5200 0.5216 1.5803 1.5808 1.5924 1.5942 3.5659 3.5666 4.3159 4.3175 4.9144 4.9148 5.8494 5.8519 7.3157 7.3167 8.6839 8.6846 9.6939 9.6995 11.9178 11.9232 12.9984 12.9989 18.9419 18.9430 19.5904 19.5919 20.5125 20.5155 21.4060 21.4104 k = 0.3385 0.3385-0.0000 ( 1330 PWs) bands (ev): -9.6799 -9.6799 -6.8725 -6.8724 -6.2672 -6.2668 -3.9881 -3.9874 0.4694 0.4710 1.5697 1.5702 1.5954 1.5971 3.6575 3.6582 4.3153 4.3171 4.9631 4.9634 5.7427 5.7453 7.2925 7.2935 8.6681 8.6687 9.7576 9.7634 11.8925 11.8981 13.0211 13.0216 18.8802 18.8814 19.4640 19.4654 20.3822 20.3851 21.4016 21.4053 k = 0.3308 0.3308-0.0000 ( 1336 PWs) bands (ev): -9.7582 -9.7582 -6.8281 -6.8280 -6.2099 -6.2095 -3.9512 -3.9505 0.4183 0.4198 1.5565 1.5571 1.6045 1.6062 3.7489 3.7497 4.3142 4.3162 5.0124 5.0128 5.6365 5.6392 7.2701 7.2710 8.6446 8.6451 9.8257 9.8315 11.8742 11.8800 13.0438 13.0441 18.8175 18.8187 19.3379 19.3391 20.2508 20.2536 21.3748 21.3777 k = 0.3231 0.3231-0.0000 ( 1332 PWs) bands (ev): -9.8355 -9.8355 -6.7818 -6.7817 -6.1525 -6.1521 -3.9166 -3.9159 0.3664 0.3678 1.5405 1.5410 1.6203 1.6218 3.8402 3.8410 4.3125 4.3146 5.0623 5.0626 5.5315 5.5343 7.2485 7.2494 8.6133 8.6137 9.8981 9.9039 11.8634 11.8694 13.0662 13.0666 18.7539 18.7551 19.2122 19.2133 20.1186 20.1213 21.3344 21.3369 k = 0.3154 0.3154-0.0000 ( 1328 PWs) bands (ev): -9.9117 -9.9117 -6.7334 -6.7333 -6.0949 -6.0944 -3.8846 -3.8838 0.3135 0.3149 1.5211 1.5217 1.6427 1.6442 3.9313 3.9321 4.3102 4.3125 5.1127 5.1130 5.4286 5.4314 7.2279 7.2287 8.5742 8.5744 9.9747 9.9805 11.8601 11.8662 13.0885 13.0889 18.6895 18.6907 19.0873 19.0883 19.9859 19.9884 21.2860 21.2880 k = 0.3077 0.3077-0.0000 ( 1328 PWs) bands (ev): -9.9867 -9.9867 -6.6831 -6.6830 -6.0370 -6.0365 -3.8553 -3.8545 0.2597 0.2609 1.4980 1.4986 1.6720 1.6734 4.0221 4.0229 4.3070 4.3095 5.1635 5.1638 5.3284 5.3314 7.2079 7.2087 8.5275 8.5276 10.0554 10.0612 11.8643 11.8705 13.1104 13.1108 18.6242 18.6255 18.9633 18.9641 19.8527 19.8551 21.2320 21.2337 k = 0.3000 0.3000-0.0000 ( 1336 PWs) bands (ev): -10.0605 -10.0604 -6.6308 -6.6307 -5.9788 -5.9783 -3.8288 -3.8280 0.2048 0.2059 1.4709 1.4715 1.7082 1.7095 4.1125 4.1133 4.3030 4.3056 5.2146 5.2147 5.2318 5.2348 7.1886 7.1894 8.4735 8.4735 10.1398 10.1456 11.8758 11.8820 13.1318 13.1321 18.5581 18.5594 18.8402 18.8410 19.7192 19.7215 21.1743 21.1757 k = 0.2923 0.2923-0.0000 ( 1334 PWs) bands (ev): -10.1329 -10.1329 -6.5766 -6.5765 -5.9202 -5.9197 -3.8052 -3.8044 0.1488 0.1499 1.4393 1.4399 1.7512 1.7524 4.2027 4.2035 4.2980 4.3009 5.1391 5.1424 5.2662 5.2664 7.1702 7.1710 8.4127 8.4128 10.2280 10.2337 11.8943 11.9006 13.1530 13.1533 18.4913 18.4927 18.7185 18.7191 19.5858 19.5881 21.1139 21.1151 k = 0.2846 0.2846-0.0000 ( 1336 PWs) bands (ev): -10.2039 -10.2039 -6.5205 -6.5204 -5.8612 -5.8607 -3.7846 -3.7838 0.0918 0.0928 1.4029 1.4035 1.8007 1.8019 4.2915 4.2928 4.2930 4.2956 5.0515 5.0549 5.3179 5.3181 7.1527 7.1534 8.3459 8.3461 10.3196 10.3253 11.9195 11.9257 13.1737 13.1740 18.4238 18.4252 18.5981 18.5986 19.4526 19.4547 21.0511 21.0522 k = 0.2769 0.2769-0.0000 ( 1332 PWs) bands (ev): -10.2735 -10.2735 -6.4624 -6.4623 -5.8018 -5.8013 -3.7669 -3.7661 0.0338 0.0347 1.3614 1.3621 1.8567 1.8577 4.2848 4.2881 4.3820 4.3829 4.9694 4.9730 5.3698 5.3700 7.1360 7.1368 8.2738 8.2740 10.4146 10.4202 11.9508 11.9571 13.1940 13.1943 18.3557 18.3570 18.4792 18.4796 19.3198 19.3219 20.9867 20.9876 k = 0.2692 0.2692-0.0000 ( 1330 PWs) bands (ev): -10.3416 -10.3416 -6.4025 -6.4024 -5.7419 -5.7414 -3.7521 -3.7513 -0.0251 -0.0243 1.3145 1.3151 1.9187 1.9197 4.2765 4.2799 4.4711 4.4720 4.8934 4.8972 5.4219 5.4220 7.1202 7.1209 8.1969 8.1971 10.5125 10.5180 11.9877 11.9939 13.2137 13.2140 18.2868 18.2881 18.3619 18.3623 19.1877 19.1897 20.9207 20.9214 k = 0.2615 0.2615-0.0000 ( 1330 PWs) bands (ev): -10.4082 -10.4082 -6.3407 -6.3406 -5.6815 -5.6810 -3.7401 -3.7393 -0.0848 -0.0841 1.2619 1.2626 1.9864 1.9873 4.2669 4.2704 4.5598 4.5607 4.8239 4.8278 5.4740 5.4741 7.1052 7.1059 8.1161 8.1163 10.6132 10.6186 12.0297 12.0359 13.2328 13.2330 18.2171 18.2185 18.2465 18.2468 19.0563 19.0582 20.8534 20.8540 k = 0.2538 0.2538-0.0000 ( 1330 PWs) bands (ev): -10.4732 -10.4732 -6.2770 -6.2769 -5.6206 -5.6201 -3.7307 -3.7299 -0.1453 -0.1447 1.2036 1.2042 2.0594 2.0602 4.2560 4.2598 4.6481 4.6489 4.7611 4.7651 5.5262 5.5262 7.0911 7.0918 8.0320 8.0323 10.7163 10.7217 12.0761 12.0822 13.2513 13.2515 18.1330 18.1332 18.1467 18.1480 18.9259 18.9277 20.7850 20.7855 k = 0.2462 0.2462-0.0000 ( 1332 PWs) bands (ev): -10.5366 -10.5366 -6.2116 -6.2115 -5.5592 -5.5588 -3.7239 -3.7231 -0.2065 -0.2059 1.1392 1.1399 2.1372 2.1380 4.2442 4.2480 4.7051 4.7092 4.7359 4.7369 5.5782 5.5783 7.0779 7.0785 7.9453 7.9456 10.8218 10.8271 12.1265 12.1325 13.2691 13.2693 18.0215 18.0216 18.0754 18.0767 18.7967 18.7984 20.7156 20.7160 k = 0.2385 0.2385-0.0000 ( 1332 PWs) bands (ev): -10.5984 -10.5984 -6.1443 -6.1442 -5.4974 -5.4969 -3.7195 -3.7187 -0.2682 -0.2677 1.0691 1.0697 2.2194 2.2200 4.2315 4.2354 4.6560 4.6601 4.8234 4.8244 5.6301 5.6302 7.0655 7.0661 7.8569 7.8571 10.9293 10.9345 12.1802 12.1861 13.2863 13.2865 17.9122 17.9123 18.0031 18.0045 18.6688 18.6705 20.6454 20.6458 k = 0.2308 0.2308-0.0000 ( 1332 PWs) bands (ev): -10.6584 -10.6584 -6.0753 -6.0752 -5.4351 -5.4346 -3.7172 -3.7165 -0.3304 -0.3300 0.9931 0.9937 2.3054 2.3060 4.2183 4.2222 4.6133 4.6174 4.9106 4.9115 5.6817 5.6818 7.0539 7.0545 7.7672 7.7674 11.0385 11.0436 12.2367 12.2426 13.3029 13.3031 17.8052 17.8053 17.9299 17.9312 18.5426 18.5441 20.5746 20.5749 k = 0.2231 0.2231-0.0000 ( 1332 PWs) bands (ev): -10.7168 -10.7168 -6.0046 -6.0044 -5.3723 -5.3718 -3.7170 -3.7163 -0.3930 -0.3927 0.9115 0.9121 2.3947 2.3952 4.2052 4.2090 4.5765 4.5805 4.9973 4.9982 5.7329 5.7330 7.0432 7.0437 7.6769 7.6771 11.1492 11.1543 12.2956 12.3013 13.3188 13.3189 17.7007 17.7007 17.8556 17.8568 18.4182 18.4196 20.5032 20.5034 k = 0.2154 0.2154-0.0000 ( 1328 PWs) bands (ev): -10.7733 -10.7733 -5.9322 -5.9320 -5.3091 -5.3086 -3.7186 -3.7179 -0.4559 -0.4557 0.8246 0.8252 2.4868 2.4873 4.1926 4.1962 4.5449 4.5488 5.0837 5.0846 5.7836 5.7838 7.0332 7.0338 7.5867 7.5869 11.2612 11.2662 12.3563 12.3619 13.3340 13.3342 17.5987 17.5987 17.7800 17.7812 18.2957 18.2970 20.4315 20.4316 k = 0.2077 0.2077-0.0000 ( 1328 PWs) bands (ev): -10.8281 -10.8281 -5.8581 -5.8579 -5.2455 -5.2450 -3.7218 -3.7211 -0.5191 -0.5189 0.7327 0.7332 2.5811 2.5815 4.1810 4.1845 4.5178 4.5214 5.1696 5.1705 5.8335 5.8337 7.0240 7.0246 7.4971 7.4973 11.3741 11.3790 12.4184 12.4239 13.3486 13.3487 17.4993 17.4994 17.7032 17.7044 18.1755 18.1767 20.3595 20.3595 k = 0.2000 0.2000-0.0000 ( 1328 PWs) bands (ev): -10.8811 -10.8811 -5.7824 -5.7823 -5.1816 -5.1810 -3.7265 -3.7259 -0.5824 -0.5823 0.6360 0.6366 2.6770 2.6774 4.1709 4.1742 4.4944 4.4978 5.2553 5.2562 5.8824 5.8827 7.0156 7.0161 7.4088 7.4089 11.4878 11.4926 12.4815 12.4870 13.3624 13.3626 17.4027 17.4029 17.6250 17.6262 18.0578 18.0589 20.2874 20.2874 k = 0.1923 0.1923-0.0000 ( 1328 PWs) bands (ev): -10.9323 -10.9323 -5.7052 -5.7051 -5.1174 -5.1168 -3.7325 -3.7319 -0.6458 -0.6458 0.5352 0.5357 2.7741 2.7744 4.1627 4.1658 4.4741 4.4773 5.3405 5.3414 5.9302 5.9305 7.0078 7.0083 7.3224 7.3224 11.6019 11.6066 12.5453 12.5505 13.3757 13.3758 17.3090 17.3092 17.5456 17.5466 17.9427 17.9436 20.2154 20.2155 k = 0.1846 0.1846-0.0000 ( 1324 PWs) bands (ev): -10.9816 -10.9816 -5.6265 -5.6264 -5.0530 -5.0524 -3.7395 -3.7389 -0.7092 -0.7092 0.4306 0.4311 2.8716 2.8719 4.1565 4.1594 4.4562 4.4592 5.4253 5.4262 5.9763 5.9768 7.0007 7.0012 7.2384 7.2385 11.7161 11.7207 12.6092 12.6144 13.3882 13.3883 17.2183 17.2186 17.4647 17.4657 17.8302 17.8310 20.1437 20.1438 k = 0.1769 0.1769-0.0000 ( 1324 PWs) bands (ev): -11.0291 -11.0291 -5.5464 -5.5462 -4.9884 -4.9879 -3.7475 -3.7469 -0.7726 -0.7726 0.3226 0.3231 2.9692 2.9695 4.1525 4.1551 4.4403 4.4431 5.5095 5.5104 6.0205 6.0210 6.9942 6.9947 7.1577 7.1579 11.8301 11.8346 12.6730 12.6780 13.4001 13.4002 17.1307 17.1309 17.3827 17.3836 17.7206 17.7212 20.0725 20.0726 k = 0.1692 0.1692-0.0000 ( 1321 PWs) bands (ev): -11.0746 -11.0746 -5.4649 -5.4648 -4.9238 -4.9233 -3.7562 -3.7557 -0.8357 -0.8357 0.2118 0.2123 3.0663 3.0665 4.1506 4.1531 4.4261 4.4286 5.5932 5.5941 6.0621 6.0627 6.9883 6.9887 7.0812 7.0814 11.9436 11.9480 12.7362 12.7411 13.4114 13.4115 17.0462 17.0465 17.2997 17.3004 17.6136 17.6141 20.0020 20.0022 k = 0.1615 0.1615-0.0000 ( 1325 PWs) bands (ev): -11.1182 -11.1182 -5.3823 -5.3821 -4.8593 -4.8588 -3.7655 -3.7650 -0.8986 -0.8985 0.0986 0.0991 3.1622 3.1624 4.1509 4.1531 4.4131 4.4154 5.6758 5.6767 6.1005 6.1012 6.9829 6.9833 7.0098 7.0101 12.0559 12.0603 12.7986 12.8033 13.4220 13.4220 16.9650 16.9653 17.2159 17.2165 17.5093 17.5097 19.9324 19.9326 k = 0.1538 0.1538-0.0000 ( 1325 PWs) bands (ev): -11.1599 -11.1599 -5.2984 -5.2982 -4.7950 -4.7945 -3.7753 -3.7748 -0.9612 -0.9610 -0.0165 -0.0160 3.2565 3.2567 4.1530 4.1551 4.4012 4.4033 5.7573 5.7582 6.1350 6.1358 6.9448 6.9452 6.9780 6.9784 12.1673 12.1715 12.8598 12.8644 13.4320 13.4320 16.8871 16.8874 17.1319 17.1323 17.4076 17.4077 19.8640 19.8642 k = 0.1462 0.1462-0.0000 ( 1325 PWs) bands (ev): -11.1997 -11.1997 -5.2135 -5.2134 -4.7310 -4.7304 -3.7854 -3.7849 -1.0233 -1.0231 -0.1330 -0.1325 3.3488 3.3490 4.1570 4.1588 4.3902 4.3921 5.8367 5.8376 6.1648 6.1657 6.8877 6.8882 6.9736 6.9740 12.2771 12.2812 12.9197 12.9241 13.4414 13.4414 16.8126 16.8129 17.0481 17.0484 17.3081 17.3081 19.7969 19.7972 k = 0.1385 0.1385-0.0000 ( 1325 PWs) bands (ev): -11.2375 -11.2375 -5.1278 -5.1276 -4.6674 -4.6668 -3.7956 -3.7951 -1.0847 -1.0845 -0.2505 -0.2500 3.4385 3.4386 4.1624 4.1642 4.3799 4.3817 5.9126 5.9136 6.1896 6.1907 6.8402 6.8407 6.9696 6.9699 12.3849 12.3889 12.9778 12.9821 13.4502 13.4502 16.7416 16.7420 16.9651 16.9653 17.2107 17.2109 19.7315 19.7318 k = 0.1308 0.1308-0.0000 ( 1329 PWs) bands (ev): -11.2733 -11.2733 -5.0413 -5.0411 -4.6044 -4.6039 -3.8059 -3.8055 -1.1454 -1.1452 -0.3684 -0.3680 3.5251 3.5252 4.1693 4.1709 4.3704 4.3720 5.9821 5.9831 6.2110 6.2122 6.8037 6.8043 6.9659 6.9663 12.4904 12.4942 13.0339 13.0380 13.4584 13.4584 16.6742 16.6745 16.8835 16.8836 17.1153 17.1156 19.6679 19.6682 k = 0.1231 0.1231-0.0000 ( 1329 PWs) bands (ev): -11.3072 -11.3072 -4.9542 -4.9540 -4.5423 -4.5417 -3.8162 -3.8157 -1.2052 -1.2049 -0.4864 -0.4860 3.6083 3.6084 4.1772 4.1787 4.3614 4.3629 6.0386 6.0396 6.2342 6.2355 6.7792 6.7798 6.9626 6.9629 12.5931 12.5968 13.0878 13.0917 13.4661 13.4661 16.6103 16.6107 16.8038 16.8039 17.0220 17.0224 19.6064 19.6068 k = 0.1154 0.1154-0.0000 ( 1329 PWs) bands (ev): -11.3390 -11.3390 -4.8669 -4.8667 -4.4811 -4.4806 -3.8263 -3.8259 -1.2638 -1.2636 -0.6040 -0.6036 3.6878 3.6879 4.1860 4.1873 4.3530 4.3544 6.0722 6.0730 6.2692 6.2703 6.7667 6.7673 6.9596 6.9599 12.6926 12.6962 13.1391 13.1429 13.4732 13.4732 16.5502 16.5506 16.7266 16.7267 16.9307 16.9312 19.5473 19.5476 k = 0.1077 0.1077-0.0000 ( 1333 PWs) bands (ev): -11.3689 -11.3689 -4.7794 -4.7793 -4.4212 -4.4207 -3.8361 -3.8357 -1.3212 -1.3210 -0.7206 -0.7202 3.7632 3.7632 4.1954 4.1966 4.3452 4.3464 6.0791 6.0796 6.3207 6.3215 6.7646 6.7652 6.9569 6.9572 12.7885 12.7919 13.1878 13.1914 13.4798 13.4798 16.4937 16.4941 16.6523 16.6526 16.8417 16.8423 19.4906 19.4910 k = 0.1000 0.1000-0.0000 ( 1337 PWs) bands (ev): -11.3967 -11.3967 -4.6923 -4.6921 -4.3628 -4.3623 -3.8456 -3.8453 -1.3771 -1.3768 -0.8358 -0.8354 3.8342 3.8342 4.2052 4.2063 4.3378 4.3390 6.0668 6.0671 6.3828 6.3833 6.7710 6.7716 6.9544 6.9547 12.8804 12.8836 13.2336 13.2370 13.4859 13.4859 16.4410 16.4414 16.5816 16.5819 16.7552 16.7559 19.4368 19.4371 k = 0.0923 0.0923-0.0000 ( 1337 PWs) bands (ev): -11.4225 -11.4225 -4.6058 -4.6056 -4.3062 -4.3057 -3.8547 -3.8544 -1.4312 -1.4309 -0.9488 -0.9485 3.9006 3.9006 4.2152 4.2162 4.3310 4.3320 6.0439 6.0440 6.4490 6.4493 6.7834 6.7839 6.9522 6.9524 12.9678 12.9708 13.2763 13.2795 13.4915 13.4915 16.3921 16.3925 16.5148 16.5151 16.6717 16.6725 19.3860 19.3863 k = 0.0846 0.0846-0.0000 ( 1341 PWs) bands (ev): -11.4463 -11.4463 -4.5203 -4.5202 -4.2517 -4.2513 -3.8634 -3.8631 -1.4832 -1.4829 -1.0593 -1.0589 3.9621 3.9621 4.2252 4.2261 4.3247 4.3256 6.0156 6.0157 6.5154 6.5157 6.7995 6.7999 6.9501 6.9504 13.0504 13.0532 13.3158 13.3188 13.4966 13.4966 16.3470 16.3473 16.4522 16.4526 16.5917 16.5924 19.3383 19.3386 k = 0.0769 0.0769-0.0000 ( 1345 PWs) bands (ev): -11.4680 -11.4680 -4.4366 -4.4364 -4.1997 -4.1993 -3.8714 -3.8712 -1.5329 -1.5326 -1.1663 -1.1660 4.0186 4.0186 4.2350 4.2358 4.3190 4.3198 5.9852 5.9852 6.5802 6.5803 6.8178 6.8182 6.9483 6.9485 13.1275 13.1301 13.3519 13.3547 13.5012 13.5012 16.3058 16.3061 16.3942 16.3947 16.5157 16.5164 19.2942 19.2945 k = 0.0692 0.0692-0.0000 ( 1345 PWs) bands (ev): -11.4877 -11.4877 -4.3551 -4.3550 -4.1506 -4.1502 -3.8789 -3.8787 -1.5798 -1.5795 -1.2691 -1.2688 4.0700 4.0700 4.2445 4.2451 4.3137 4.3144 5.9546 5.9546 6.6419 6.6420 6.8369 6.8372 6.9467 6.9468 13.1988 13.2012 13.3845 13.3871 13.5054 13.5054 16.2685 16.2688 16.3411 16.3416 16.4443 16.4451 19.2536 19.2539 k = 0.0615 0.0615-0.0000 ( 1349 PWs) bands (ev): -11.5053 -11.5053 -4.2768 -4.2767 -4.1048 -4.1044 -3.8857 -3.8855 -1.6235 -1.6232 -1.3669 -1.3667 4.1162 4.1162 4.2534 4.2540 4.3090 4.3096 5.9251 5.9251 6.6996 6.6997 6.8558 6.8561 6.9452 6.9454 13.2639 13.2661 13.4137 13.4160 13.5091 13.5092 16.2350 16.2353 16.2931 16.2935 16.3783 16.3790 19.2168 19.2170 k = 0.0538 0.0538-0.0000 ( 1349 PWs) bands (ev): -11.5208 -11.5208 -4.2027 -4.2025 -4.0627 -4.0624 -3.8918 -3.8916 -1.6636 -1.6633 -1.4585 -1.4582 4.1570 4.1570 4.2616 4.2621 4.3048 4.3053 5.8978 5.8978 6.7526 6.7527 6.8737 6.8740 6.9439 6.9441 13.3223 13.3243 13.4393 13.4414 13.5125 13.5126 16.2055 16.2057 16.2504 16.2508 16.3181 16.3188 19.1839 19.1841 k = 0.0462 0.0462-0.0000 ( 1349 PWs) bands (ev): -11.5343 -11.5343 -4.1338 -4.1336 -4.0249 -4.0246 -3.8972 -3.8970 -1.6996 -1.6994 -1.5426 -1.5424 4.1925 4.1925 4.2690 4.2694 4.3011 4.3016 5.8732 5.8733 6.8001 6.8002 6.8902 6.8904 6.9428 6.9429 13.3738 13.3755 13.4613 13.4632 13.5155 13.5156 16.1799 16.1801 16.2131 16.2135 16.2646 16.2652 19.1551 19.1553 k = 0.0385 0.0385-0.0000 ( 1353 PWs) bands (ev): -11.5458 -11.5458 -4.0715 -4.0714 -3.9918 -3.9916 -3.9018 -3.9016 -1.7312 -1.7310 -1.6179 -1.6177 4.2225 4.2225 4.2754 4.2758 4.2980 4.2984 5.8518 5.8518 6.8415 6.8415 6.9047 6.9049 6.9419 6.9420 13.4177 13.4192 13.4799 13.4815 13.5182 13.5183 16.1582 16.1583 16.1814 16.1817 16.2182 16.2187 19.1305 19.1307 k = 0.0308 0.0308-0.0000 ( 1357 PWs) bands (ev): -11.5551 -11.5551 -4.0174 -4.0173 -3.9640 -3.9637 -3.9056 -3.9055 -1.7578 -1.7577 -1.6828 -1.6827 4.2471 4.2471 4.2809 4.2811 4.2955 4.2958 5.8339 5.8339 6.8761 6.8762 6.9170 6.9171 6.9411 6.9412 13.4538 13.4550 13.4950 13.4963 13.5207 13.5208 16.1404 16.1405 16.1554 16.1556 16.1795 16.1799 19.1102 19.1104 k = 0.0231 0.0231-0.0000 ( 1357 PWs) bands (ev): -11.5624 -11.5624 -3.9730 -3.9729 -3.9417 -3.9416 -3.9085 -3.9085 -1.7790 -1.7789 -1.7356 -1.7355 4.2662 4.2662 4.2852 4.2854 4.2936 4.2938 5.8197 5.8197 6.9036 6.9037 6.9268 6.9269 6.9405 6.9406 13.4813 13.4821 13.5072 13.5081 13.5231 13.5232 16.1265 16.1266 16.1351 16.1353 16.1489 16.1493 19.0944 19.0945 k = 0.0154 0.0154-0.0000 ( 1357 PWs) bands (ev): -11.5676 -11.5676 -3.9398 -3.9398 -3.9255 -3.9254 -3.9107 -3.9106 -1.7944 -1.7943 -1.7747 -1.7746 4.2798 4.2798 4.2883 4.2884 4.2923 4.2924 5.8095 5.8095 6.9236 6.9236 6.9339 6.9340 6.9401 6.9401 13.4991 13.4994 13.5174 13.5178 13.5256 13.5256 16.1165 16.1165 16.1207 16.1208 16.1269 16.1271 19.0830 19.0831 k = 0.0077 0.0077-0.0000 ( 1357 PWs) bands (ev): -11.5707 -11.5707 -3.9194 -3.9193 -3.9157 -3.9156 -3.9119 -3.9119 -1.8038 -1.8038 -1.7988 -1.7988 4.2875 4.2875 4.2904 4.2904 4.2918 4.2918 5.8034 5.8034 6.9355 6.9356 6.9382 6.9383 6.9399 6.9400 13.5074 13.5074 13.5254 13.5254 13.5276 13.5277 16.1099 16.1099 16.1124 16.1124 16.1139 16.1140 19.0762 19.0762 k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -11.5717 -11.5717 -3.9127 -3.9127 -3.9127 -3.9127 -3.9117 -3.9117 -1.8069 -1.8069 -1.8069 -1.8069 4.2892 4.2892 4.2918 4.2918 4.2918 4.2918 5.8013 5.8013 6.9389 6.9389 6.9401 6.9401 6.9401 6.9401 13.5096 13.5096 13.5285 13.5285 13.5285 13.5285 16.1071 16.1071 16.1099 16.1099 16.1099 16.1099 19.0739 19.0739 k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -11.5717 -11.5717 -3.9127 -3.9127 -3.9127 -3.9127 -3.9117 -3.9117 -1.8069 -1.8069 -1.8069 -1.8069 4.2892 4.2892 4.2918 4.2918 4.2918 4.2918 5.8013 5.8013 6.9389 6.9389 6.9401 6.9401 6.9401 6.9401 13.5096 13.5096 13.5285 13.5285 13.5285 13.5285 16.1071 16.1071 16.1099 16.1099 16.1099 16.1099 19.0739 19.0739 k = 0.0063 0.0062 0.0062 ( 1357 PWs) bands (ev): -11.5707 -11.5707 -3.9172 -3.9171 -3.9165 -3.9165 -3.9131 -3.9131 -1.8014 -1.8013 -1.8013 -1.8013 4.2877 4.2877 4.2898 4.2898 4.2923 4.2923 5.8034 5.8034 6.9351 6.9351 6.9390 6.9390 6.9397 6.9397 13.5074 13.5074 13.5254 13.5254 13.5278 13.5278 16.1101 16.1101 16.1126 16.1127 16.1133 16.1133 19.0767 19.0767 k = 0.0125 0.0125 0.0125 ( 1357 PWs) bands (ev): -11.5676 -11.5676 -3.9304 -3.9303 -3.9297 -3.9297 -3.9157 -3.9157 -1.7848 -1.7847 -1.7847 -1.7846 4.2819 4.2819 4.2838 4.2838 4.2950 4.2950 5.8095 5.8095 6.9217 6.9217 6.9376 6.9376 6.9385 6.9385 13.4984 13.4984 13.5185 13.5185 13.5258 13.5258 16.1188 16.1188 16.1209 16.1211 16.1241 16.1241 19.0850 19.0850 k = 0.0187 0.0187 0.0187 ( 1357 PWs) bands (ev): -11.5625 -11.5625 -3.9519 -3.9518 -3.9511 -3.9511 -3.9198 -3.9198 -1.7576 -1.7574 -1.7574 -1.7574 4.2719 4.2719 4.2737 4.2737 4.2998 4.2998 5.8195 5.8195 6.8994 6.8994 6.9356 6.9356 6.9365 6.9366 13.4784 13.4784 13.5123 13.5123 13.5224 13.5224 16.1327 16.1327 16.1347 16.1349 16.1424 16.1424 19.0988 19.0989 k = 0.0250 0.0250 0.0250 ( 1357 PWs) bands (ev): -11.5553 -11.5553 -3.9811 -3.9809 -3.9803 -3.9803 -3.9255 -3.9255 -1.7204 -1.7203 -1.7203 -1.7202 4.2579 4.2579 4.2597 4.2597 4.3067 4.3067 5.8334 5.8334 6.8687 6.8687 6.9329 6.9329 6.9338 6.9339 13.4476 13.4476 13.5065 13.5065 13.5177 13.5177 16.1520 16.1520 16.1538 16.1541 16.1680 16.1680 19.1183 19.1183 k = 0.0312 0.0312 0.0312 ( 1357 PWs) bands (ev): -11.5460 -11.5460 -4.0171 -4.0169 -4.0163 -4.0163 -3.9329 -3.9329 -1.6742 -1.6740 -1.6740 -1.6739 4.2400 4.2400 4.2417 4.2417 4.3155 4.3155 5.8509 5.8509 6.8298 6.8298 6.9296 6.9296 6.9305 6.9307 13.4072 13.4072 13.5000 13.5000 13.5116 13.5116 16.1763 16.1763 16.1782 16.1785 16.2006 16.2006 19.1433 19.1433 k = 0.0375 0.0375 0.0375 ( 1351 PWs) bands (ev): -11.5347 -11.5347 -4.0591 -4.0589 -4.0584 -4.0584 -3.9418 -3.9418 -1.6197 -1.6195 -1.6195 -1.6193 4.2182 4.2182 4.2199 4.2199 4.3263 4.3263 5.8716 5.8716 6.7836 6.7836 6.9258 6.9258 6.9268 6.9270 13.3579 13.3579 13.4924 13.4924 13.5043 13.5043 16.2057 16.2057 16.2075 16.2079 16.2400 16.2400 19.1739 19.1739 k = 0.0437 0.0437 0.0437 ( 1345 PWs) bands (ev): -11.5213 -11.5213 -4.1063 -4.1060 -4.1055 -4.1055 -3.9522 -3.9522 -1.5580 -1.5578 -1.5578 -1.5576 4.1927 4.1927 4.1942 4.1943 4.3390 4.3390 5.8949 5.8949 6.7307 6.7307 6.9218 6.9218 6.9227 6.9230 13.2999 13.2999 13.4837 13.4837 13.4957 13.4957 16.2398 16.2398 16.2416 16.2420 16.2858 16.2858 19.2100 19.2101 k = 0.0500 0.0500 0.0500 ( 1345 PWs) bands (ev): -11.5059 -11.5059 -4.1577 -4.1574 -4.1569 -4.1569 -3.9641 -3.9641 -1.4901 -1.4898 -1.4898 -1.4896 4.1634 4.1634 4.1649 4.1650 4.3537 4.3537 5.9198 5.9198 6.6725 6.6725 6.9176 6.9176 6.9186 6.9189 13.2335 13.2335 13.4739 13.4739 13.4858 13.4859 16.2784 16.2784 16.2801 16.2806 16.3378 16.3378 19.2517 19.2518 k = 0.0563 0.0562 0.0562 ( 1345 PWs) bands (ev): -11.4884 -11.4884 -4.2126 -4.2123 -4.2118 -4.2118 -3.9775 -3.9775 -1.4166 -1.4163 -1.4163 -1.4161 4.1306 4.1306 4.1321 4.1321 4.3703 4.3703 5.9448 5.9448 6.6108 6.6108 6.9134 6.9134 6.9145 6.9148 13.1590 13.1590 13.4628 13.4628 13.4748 13.4748 16.3212 16.3212 16.3229 16.3234 16.3955 16.3955 19.2989 19.2989 k = 0.0625 0.0625 0.0625 ( 1346 PWs) bands (ev): -11.4689 -11.4689 -4.2703 -4.2700 -4.2695 -4.2695 -3.9922 -3.9922 -1.3385 -1.3382 -1.3382 -1.3380 4.0945 4.0945 4.0958 4.0959 4.3888 4.3888 5.9671 5.9671 6.5488 6.5488 6.9094 6.9094 6.9105 6.9109 13.0768 13.0768 13.4507 13.4507 13.4626 13.4627 16.3678 16.3678 16.3695 16.3701 16.4583 16.4583 19.3516 19.3516 k = 0.0688 0.0688 0.0687 ( 1346 PWs) bands (ev): -11.4474 -11.4474 -4.3302 -4.3299 -4.3295 -4.3295 -4.0083 -4.0083 -1.2564 -1.2561 -1.2561 -1.2559 4.0552 4.0552 4.0564 4.0565 4.4092 4.4092 5.9819 5.9819 6.4916 6.4916 6.9058 6.9058 6.9070 6.9074 12.9875 12.9875 13.4375 13.4375 13.4493 13.4494 16.4180 16.4180 16.4197 16.4204 16.5260 16.5260 19.4097 19.4097 k = 0.0750 0.0750 0.0750 ( 1340 PWs) bands (ev): -11.4238 -11.4238 -4.3918 -4.3915 -4.3910 -4.3910 -4.0256 -4.0256 -1.1711 -1.1708 -1.1708 -1.1705 4.0129 4.0129 4.0141 4.0142 4.4316 4.4316 5.9815 5.9815 6.4472 6.4472 6.9027 6.9027 6.9040 6.9044 12.8913 12.8913 13.4232 13.4232 13.4350 13.4351 16.4714 16.4714 16.4731 16.4738 16.5979 16.5979 19.4732 19.4732 k = 0.0813 0.0812 0.0812 ( 1334 PWs) bands (ev): -11.3982 -11.3982 -4.4546 -4.4543 -4.4539 -4.4539 -4.0441 -4.0441 -1.0831 -1.0827 -1.0827 -1.0824 3.9680 3.9680 3.9691 3.9692 4.4558 4.4558 5.9572 5.9572 6.4246 6.4246 6.9002 6.9002 6.9016 6.9021 12.7886 12.7886 13.4081 13.4081 13.4198 13.4199 16.5277 16.5277 16.5293 16.5301 16.6736 16.6736 19.5420 19.5420 k = 0.0875 0.0875 0.0875 ( 1334 PWs) bands (ev): -11.3706 -11.3706 -4.5182 -4.5179 -4.5175 -4.5175 -4.0638 -4.0638 -0.9930 -0.9926 -0.9926 -0.9923 3.9207 3.9207 3.9217 3.9218 4.4819 4.4819 5.9050 5.9050 6.4280 6.4280 6.8985 6.8985 6.9000 6.9005 12.6801 12.6801 13.3921 13.3921 13.4037 13.4038 16.5865 16.5865 16.5881 16.5890 16.7525 16.7525 19.6157 19.6157 k = 0.0938 0.0937 0.0937 ( 1328 PWs) bands (ev): -11.3410 -11.3410 -4.5824 -4.5820 -4.5816 -4.5816 -4.0845 -4.0845 -0.9013 -0.9010 -0.9010 -0.9007 3.8714 3.8714 3.8723 3.8725 4.5099 4.5099 5.8288 5.8288 6.4540 6.4540 6.8978 6.8978 6.8994 6.8999 12.5661 12.5661 13.3753 13.3753 13.3868 13.3870 16.6475 16.6475 16.6491 16.6500 16.8341 16.8341 19.6944 19.6944 k = 0.1000 0.1000 0.1000 ( 1328 PWs) bands (ev): -11.3093 -11.3093 -4.6467 -4.6464 -4.6460 -4.6460 -4.1062 -4.1062 -0.8087 -0.8084 -0.8084 -0.8080 3.8206 3.8206 3.8214 3.8215 4.5397 4.5397 5.7353 5.7353 6.4959 6.4959 6.8980 6.8980 6.8997 6.9003 12.4472 12.4472 13.3578 13.3578 13.3692 13.3694 16.7104 16.7104 16.7120 16.7129 16.9178 16.9178 19.7778 19.7778 k = 0.1062 0.1062 0.1062 ( 1328 PWs) bands (ev): -11.2757 -11.2757 -4.7110 -4.7107 -4.7103 -4.7103 -4.1288 -4.1288 -0.7156 -0.7153 -0.7153 -0.7149 3.7686 3.7686 3.7692 3.7694 4.5714 4.5714 5.6298 5.6298 6.5487 6.5487 6.8993 6.8993 6.9011 6.9017 12.3238 12.3238 13.3398 13.3398 13.3510 13.3512 16.7750 16.7750 16.7765 16.7775 17.0033 17.0033 19.8656 19.8656 k = 0.1125 0.1125 0.1125 ( 1334 PWs) bands (ev): -11.2400 -11.2400 -4.7752 -4.7748 -4.7745 -4.7745 -4.1523 -4.1523 -0.6226 -0.6223 -0.6223 -0.6219 3.7158 3.7158 3.7164 3.7166 4.6048 4.6048 5.5156 5.5156 6.6090 6.6090 6.9017 6.9017 6.9035 6.9042 12.1965 12.1965 13.3212 13.3212 13.3324 13.3326 16.8409 16.8409 16.8424 16.8434 17.0899 17.0899 19.9574 19.9574 k = 0.1187 0.1187 0.1187 ( 1328 PWs) bands (ev): -11.2024 -11.2024 -4.8388 -4.8385 -4.8382 -4.8382 -4.1765 -4.1765 -0.5301 -0.5298 -0.5298 -0.5294 3.6631 3.6631 3.6636 3.6638 4.6401 4.6401 5.3950 5.3950 6.6752 6.6752 6.9053 6.9053 6.9072 6.9079 12.0658 12.0658 13.3023 13.3023 13.3133 13.3135 16.9079 16.9079 16.9094 16.9105 17.1774 17.1774 20.0530 20.0530 k = 0.1250 0.1250 0.1250 ( 1328 PWs) bands (ev): -11.1628 -11.1628 -4.9020 -4.9017 -4.9013 -4.9013 -4.2014 -4.2014 -0.4389 -0.4387 -0.4387 -0.4382 3.6110 3.6110 3.6113 3.6116 4.6771 4.6771 5.2692 5.2692 6.7457 6.7457 6.9100 6.9100 6.9121 6.9128 11.9324 11.9324 13.2830 13.2830 13.2939 13.2942 16.9759 16.9759 16.9774 16.9785 17.2653 17.2653 20.1518 20.1518 k = 0.1313 0.1313 0.1312 ( 1325 PWs) bands (ev): -11.1213 -11.1213 -4.9644 -4.9641 -4.9638 -4.9638 -4.2270 -4.2270 -0.3495 -0.3493 -0.3493 -0.3488 3.5601 3.5601 3.5603 3.5606 4.7158 4.7158 5.1392 5.1392 6.8197 6.8197 6.9160 6.9160 6.9181 6.9189 11.7968 11.7968 13.2636 13.2636 13.2744 13.2747 17.0446 17.0446 17.0460 17.0472 17.3533 17.3533 20.2533 20.2533 k = 0.1375 0.1375 0.1375 ( 1325 PWs) bands (ev): -11.0778 -11.0778 -5.0261 -5.0258 -5.0255 -5.0255 -4.2531 -4.2531 -0.2626 -0.2624 -0.2624 -0.2619 3.5112 3.5112 3.5112 3.5116 4.7563 4.7563 5.0056 5.0056 6.8964 6.8964 6.9231 6.9231 6.9253 6.9261 11.6593 11.6593 13.2441 13.2441 13.2547 13.2551 17.1139 17.1139 17.1153 17.1164 17.4410 17.4410 20.3571 20.3571 k = 0.1437 0.1437 0.1437 ( 1331 PWs) bands (ev): -11.0323 -11.0323 -5.0869 -5.0866 -5.0862 -5.0862 -4.2797 -4.2797 -0.1789 -0.1788 -0.1788 -0.1782 3.4650 3.4651 3.4651 3.4654 4.7985 4.7985 4.8691 4.8691 6.9313 6.9313 6.9336 6.9345 6.9752 6.9752 11.5207 11.5207 13.2247 13.2247 13.2351 13.2355 17.1836 17.1836 17.1850 17.1862 17.5280 17.5280 20.4625 20.4625 k = 0.1500 0.1500 0.1500 ( 1325 PWs) bands (ev): -10.9849 -10.9849 -5.1467 -5.1464 -5.1461 -5.1461 -4.3067 -4.3067 -0.0991 -0.0991 -0.0991 -0.0984 3.4225 3.4227 3.4227 3.4229 4.7299 4.7299 4.8424 4.8424 6.9406 6.9406 6.9431 6.9440 7.0556 7.0556 11.3818 11.3818 13.2053 13.2053 13.2156 13.2160 17.2537 17.2537 17.2551 17.2563 17.6143 17.6143 20.5690 20.5690 k = 0.1562 0.1562 0.1562 ( 1325 PWs) bands (ev): -10.9356 -10.9356 -5.2055 -5.2051 -5.2048 -5.2048 -4.3340 -4.3340 -0.0242 -0.0242 -0.0242 -0.0236 3.3846 3.3850 3.3850 3.3851 4.5886 4.5886 4.8878 4.8878 6.9511 6.9511 6.9536 6.9546 7.1368 7.1368 11.2432 11.2432 13.1862 13.1862 13.1963 13.1968 17.3240 17.3240 17.3254 17.3266 17.6994 17.6994 20.6756 20.6756 k = 0.1625 0.1625 0.1625 ( 1322 PWs) bands (ev): -10.8844 -10.8844 -5.2631 -5.2628 -5.2625 -5.2625 -4.3617 -4.3617 0.0449 0.0449 0.0450 0.0456 3.3523 3.3529 3.3529 3.3529 4.4455 4.4455 4.9349 4.9349 6.9625 6.9625 6.9652 6.9662 7.2181 7.2181 11.1059 11.1059 13.1674 13.1674 13.1774 13.1779 17.3946 17.3946 17.3959 17.3971 17.7836 17.7836 20.7819 20.7819 k = 0.1688 0.1687 0.1687 ( 1322 PWs) bands (ev): -10.8313 -10.8313 -5.3196 -5.3193 -5.3190 -5.3190 -4.3896 -4.3896 0.1075 0.1075 0.1077 0.1083 3.3267 3.3273 3.3274 3.3274 4.3007 4.3007 4.9836 4.9836 6.9750 6.9750 6.9778 6.9788 7.2988 7.2988 10.9705 10.9705 13.1490 13.1490 13.1588 13.1594 17.4652 17.4652 17.4666 17.4678 17.8661 17.8661 20.8869 20.8869 k = 0.1750 0.1750 0.1750 ( 1325 PWs) bands (ev): -10.7763 -10.7763 -5.3749 -5.3746 -5.3743 -5.3743 -4.4177 -4.4177 0.1626 0.1626 0.1629 0.1634 3.3085 3.3093 3.3094 3.3094 4.1545 4.1545 5.0338 5.0338 6.9883 6.9883 6.9912 6.9923 7.3780 7.3780 10.8380 10.8380 13.1311 13.1311 13.1408 13.1414 17.5360 17.5360 17.5373 17.5386 17.9471 17.9471 20.9900 20.9900 k = 0.1812 0.1812 0.1812 ( 1334 PWs) bands (ev): -10.7195 -10.7195 -5.4290 -5.4287 -5.4284 -5.4284 -4.4459 -4.4459 0.2095 0.2095 0.2099 0.2104 3.2989 3.2997 3.3000 3.3000 4.0073 4.0073 5.0854 5.0854 7.0024 7.0024 7.0055 7.0065 7.4545 7.4545 10.7097 10.7097 13.1138 13.1138 13.1233 13.1239 17.6068 17.6068 17.6081 17.6094 18.0264 18.0264 21.0903 21.0903 k = 0.1875 0.1875 0.1875 ( 1337 PWs) bands (ev): -10.6609 -10.6609 -5.4818 -5.4815 -5.4812 -5.4812 -4.4742 -4.4742 0.2475 0.2475 0.2479 0.2484 3.2987 3.2995 3.2999 3.2999 3.8591 3.8591 5.1385 5.1385 7.0174 7.0174 7.0205 7.0216 7.5272 7.5272 10.5871 10.5871 13.0971 13.0971 13.1064 13.1071 17.6777 17.6777 17.6790 17.6802 18.1039 18.1039 21.1872 21.1872 k = 0.1938 0.1937 0.1937 ( 1337 PWs) bands (ev): -10.6004 -10.6004 -5.5333 -5.5330 -5.5327 -5.5327 -4.5025 -4.5025 0.2761 0.2761 0.2766 0.2770 3.3083 3.3093 3.3097 3.3097 3.7101 3.7101 5.1931 5.1931 7.0331 7.0331 7.0363 7.0375 7.5945 7.5945 10.4717 10.4717 13.0813 13.0813 13.0905 13.0912 17.7486 17.7486 17.7499 17.7511 18.1797 18.1797 21.2800 21.2800 k = 0.2000 0.2000 0.2000 ( 1337 PWs) bands (ev): -10.5381 -10.5381 -5.5835 -5.5832 -5.5829 -5.5829 -4.5308 -4.5308 0.2948 0.2948 0.2954 0.2957 3.3284 3.3294 3.3299 3.3299 3.5606 3.5606 5.2491 5.2491 7.0494 7.0494 7.0528 7.0540 7.6546 7.6546 10.3654 10.3654 13.0663 13.0663 13.0753 13.0761 17.8195 17.8195 17.8208 17.8220 18.2537 18.2537 21.3682 21.3682 k = 0.2062 0.2062 0.2062 ( 1340 PWs) bands (ev): -10.4740 -10.4740 -5.6323 -5.6320 -5.6317 -5.6317 -4.5590 -4.5590 0.3036 0.3036 0.3043 0.3046 3.3590 3.3601 3.3607 3.3607 3.4105 3.4105 5.3063 5.3063 7.0663 7.0663 7.0698 7.0710 7.7054 7.7054 10.2701 10.2701 13.0522 13.0522 13.0610 13.0618 17.8904 17.8904 17.8917 17.8929 18.3257 18.3257 21.4512 21.4512 k = 0.2125 0.2125 0.2125 ( 1334 PWs) bands (ev): -10.4082 -10.4082 -5.6797 -5.6795 -5.6792 -5.6792 -4.5872 -4.5872 0.3027 0.3027 0.3035 0.3037 3.2603 3.2603 3.4001 3.4013 3.4019 3.4019 5.3649 5.3649 7.0838 7.0838 7.0874 7.0887 7.7449 7.7449 10.1887 10.1887 13.0393 13.0393 13.0479 13.0488 17.9613 17.9613 17.9626 17.9638 18.3959 18.3959 21.5286 21.5286 k = 0.2188 0.2187 0.2187 ( 1334 PWs) bands (ev): -10.3406 -10.3406 -5.7258 -5.7256 -5.7253 -5.7253 -4.6152 -4.6152 0.2925 0.2925 0.2933 0.2935 3.1098 3.1098 3.4514 3.4527 3.4533 3.4533 5.4247 5.4247 7.1017 7.1017 7.1054 7.1067 7.7706 7.7706 10.1229 10.1229 13.0272 13.0272 13.0357 13.0366 18.0321 18.0321 18.0334 18.0346 18.4640 18.4640 21.6000 21.6000 k = 0.2250 0.2250 0.2250 ( 1334 PWs) bands (ev): -10.2713 -10.2713 -5.7706 -5.7703 -5.7700 -5.7700 -4.6432 -4.6432 0.2734 0.2734 0.2742 0.2744 2.9594 2.9594 3.5124 3.5138 3.5145 3.5145 5.4856 5.4856 7.1199 7.1199 7.1238 7.1250 7.7807 7.7807 10.0752 10.0752 13.0162 13.0162 13.0245 13.0255 18.1030 18.1030 18.1042 18.1054 18.5302 18.5302 21.6653 21.6653 k = 0.2313 0.2312 0.2312 ( 1334 PWs) bands (ev): -10.2003 -10.2003 -5.8139 -5.8137 -5.8134 -5.8134 -4.6709 -4.6709 0.2462 0.2462 0.2471 0.2472 2.8090 2.8090 3.5824 3.5839 3.5846 3.5846 5.5476 5.5476 7.1384 7.1384 7.1424 7.1437 7.7736 7.7736 10.0467 10.0467 13.0064 13.0064 13.0145 13.0155 18.1736 18.1736 18.1749 18.1761 18.5944 18.5944 21.7243 21.7243 k = 0.2375 0.2375 0.2375 ( 1334 PWs) bands (ev): -10.1276 -10.1276 -5.8559 -5.8556 -5.8553 -5.8553 -4.6985 -4.6985 0.2117 0.2117 0.2126 0.2127 2.6589 2.6589 3.6608 3.6623 3.6630 3.6630 5.6108 5.6108 7.1572 7.1572 7.1613 7.1626 7.7489 7.7489 10.0383 10.0383 12.9977 12.9977 13.0057 13.0068 18.2442 18.2442 18.2455 18.2466 18.6566 18.6566 21.7770 21.7770 k = 0.2437 0.2437 0.2437 ( 1322 PWs) bands (ev): -10.0533 -10.0533 -5.8964 -5.8962 -5.8959 -5.8959 -4.7258 -4.7258 0.1708 0.1708 0.1717 0.1718 2.5090 2.5090 3.7466 3.7482 3.7490 3.7490 5.6750 5.6750 7.1762 7.1762 7.1804 7.1818 7.7069 7.7069 10.0495 10.0495 12.9903 12.9903 12.9981 12.9993 18.3146 18.3146 18.3160 18.3171 18.7167 18.7167 21.8235 21.8235 k = 0.2500 0.2500 0.2500 ( 1319 PWs) bands (ev): -9.9774 -9.9774 -5.9356 -5.9353 -5.9351 -5.9351 -4.7530 -4.7530 0.1242 0.1242 0.1251 0.1252 2.3596 2.3596 3.8391 3.8408 3.8416 3.8416 5.7400 5.7400 7.1952 7.1952 7.1996 7.2010 7.6490 7.6490 10.0791 10.0791 12.9841 12.9841 12.9917 12.9929 18.3848 18.3848 18.3862 18.3873 18.7748 18.7748 21.8638 21.8638 k = 0.2562 0.2562 0.2562 ( 1331 PWs) bands (ev): -9.9000 -9.9000 -5.9734 -5.9731 -5.9729 -5.9729 -4.7799 -4.7799 0.0727 0.0727 0.0736 0.0736 2.2106 2.2106 3.9375 3.9393 3.9400 3.9400 5.8058 5.8058 7.2142 7.2142 7.2187 7.2201 7.5770 7.5770 10.1250 10.1250 12.9790 12.9790 12.9864 12.9877 18.4548 18.4548 18.4562 18.4572 18.8309 18.8309 21.8977 21.8977 k = 0.2625 0.2625 0.2625 ( 1331 PWs) bands (ev): -9.8210 -9.8210 -6.0098 -6.0096 -6.0093 -6.0093 -4.8066 -4.8066 0.0171 0.0171 0.0180 0.0181 2.0622 2.0622 4.0411 4.0429 4.0437 4.0437 5.8725 5.8725 7.2332 7.2332 7.2379 7.2393 7.4933 7.4933 10.1851 10.1851 12.9754 12.9754 12.9826 12.9839 18.5244 18.5244 18.5259 18.5269 18.8849 18.8849 21.9256 21.9256 k = 0.2687 0.2687 0.2687 ( 1331 PWs) bands (ev): -9.7404 -9.7404 -6.0448 -6.0446 -6.0443 -6.0443 -4.8332 -4.8332 -0.0418 -0.0418 -0.0409 -0.0409 1.9146 1.9146 4.1491 4.1510 4.1518 4.1518 5.9398 5.9398 7.2522 7.2522 7.2570 7.2585 7.4001 7.4001 10.2572 10.2572 12.9730 12.9730 12.9800 12.9814 18.5938 18.5938 18.5952 18.5962 18.9369 18.9369 21.9476 21.9476 k = 0.2750 0.2750 0.2750 ( 1331 PWs) bands (ev): -9.6585 -9.6585 -6.0785 -6.0783 -6.0780 -6.0780 -4.8595 -4.8595 -0.1035 -0.1035 -0.1026 -0.1026 1.7677 1.7677 4.2610 4.2629 4.2637 4.2637 6.0077 6.0077 7.2710 7.2710 7.2760 7.2775 7.2995 7.2995 10.3392 10.3392 12.9719 12.9719 12.9787 12.9802 18.6627 18.6627 18.6642 18.6651 18.9868 18.9868 21.9634 21.9634 k = 0.2812 0.2812 0.2812 ( 1331 PWs) bands (ev): -9.5751 -9.5751 -6.1108 -6.1106 -6.1104 -6.1104 -4.8856 -4.8856 -0.1674 -0.1674 -0.1665 -0.1665 1.6216 1.6216 4.3761 4.3781 4.3789 4.3789 6.0763 6.0763 7.1930 7.1930 7.2899 7.2899 7.2949 7.2964 10.4293 10.4293 12.9720 12.9720 12.9787 12.9802 18.7311 18.7311 18.7326 18.7336 19.0347 19.0347 21.9732 21.9732 k = 0.2875 0.2875 0.2875 ( 1331 PWs) bands (ev): -9.4903 -9.4903 -6.1418 -6.1417 -6.1414 -6.1414 -4.9116 -4.9116 -0.2329 -0.2329 -0.2321 -0.2321 1.4766 1.4766 4.4938 4.4959 4.4966 4.4966 6.1452 6.1452 7.0827 7.0827 7.3084 7.3084 7.3135 7.3151 10.5258 10.5258 12.9735 12.9735 12.9799 12.9815 18.7989 18.7989 18.8005 18.8014 19.0805 19.0805 21.9768 21.9768 k = 0.2938 0.2937 0.2937 ( 1331 PWs) bands (ev): -9.4042 -9.4042 -6.1715 -6.1714 -6.1711 -6.1711 -4.9374 -4.9374 -0.2996 -0.2996 -0.2988 -0.2988 1.3326 1.3326 4.6137 4.6158 4.6166 4.6166 6.2144 6.2144 6.9696 6.9696 7.3266 7.3266 7.3319 7.3335 10.6275 10.6275 12.9761 12.9761 12.9824 12.9841 18.8661 18.8661 18.8678 18.8686 19.1242 19.1242 21.9737 21.9737 k = 0.3000 0.3000 0.3000 ( 1319 PWs) bands (ev): -9.3168 -9.3168 -6.1999 -6.1997 -6.1995 -6.1995 -4.9631 -4.9631 -0.3671 -0.3671 -0.3663 -0.3663 1.1899 1.1899 4.7356 4.7377 4.7385 4.7385 6.2839 6.2839 6.8548 6.8548 7.3446 7.3446 7.3501 7.3516 10.7334 10.7334 12.9800 12.9800 12.9861 12.9879 18.9326 18.9326 18.9344 18.9352 19.1659 19.1659 21.9637 21.9637 k = 0.3063 0.3062 0.3062 ( 1337 PWs) bands (ev): -9.2281 -9.2281 -6.2271 -6.2269 -6.2266 -6.2266 -4.9888 -4.9888 -0.4351 -0.4351 -0.4344 -0.4343 1.0483 1.0483 4.8583 4.8606 4.8613 4.8613 6.3534 6.3534 6.7393 6.7393 7.3623 7.3623 7.3678 7.3694 10.8421 10.8421 12.9848 12.9848 12.9908 12.9926 18.9982 18.9982 18.9999 19.0007 19.2055 19.2055 21.9457 21.9457 k = 0.3125 0.3125 0.3125 ( 1337 PWs) bands (ev): -9.1383 -9.1383 -6.2529 -6.2527 -6.2525 -6.2525 -5.0144 -5.0144 -0.5032 -0.5032 -0.5024 -0.5024 0.9082 0.9082 4.9820 4.9843 4.9851 4.9851 6.4229 6.4229 6.6237 6.6237 7.3796 7.3796 7.3852 7.3869 10.9531 10.9531 12.9909 12.9909 12.9967 12.9986 19.0628 19.0628 19.0647 19.0654 19.2431 19.2431 21.9193 21.9193 k = 0.3187 0.3187 0.3187 ( 1337 PWs) bands (ev): -9.0474 -9.0474 -6.2775 -6.2773 -6.2771 -6.2771 -5.0400 -5.0400 -0.5710 -0.5710 -0.5702 -0.5702 0.7696 0.7696 5.1063 5.1086 5.1094 5.1094 6.4922 6.4922 6.5089 6.5089 7.3965 7.3965 7.4023 7.4040 11.0658 11.0658 12.9981 12.9981 13.0037 13.0056 19.1264 19.1264 19.1283 19.1290 19.2787 19.2787 21.8832 21.8832 k = 0.3250 0.3250 0.3250 ( 1343 PWs) bands (ev): -8.9554 -8.9554 -6.3009 -6.3007 -6.3004 -6.3004 -5.0657 -5.0657 -0.6383 -0.6383 -0.6376 -0.6376 0.6326 0.6326 5.2305 5.2329 5.2337 5.2337 6.3947 6.3947 6.5617 6.5617 7.4131 7.4131 7.4190 7.4207 11.1793 11.1793 13.0062 13.0062 13.0116 13.0136 19.1887 19.1887 19.1907 19.1914 19.3123 19.3123 21.8360 21.8360 k = 0.3312 0.3312 0.3312 ( 1337 PWs) bands (ev): -8.8623 -8.8623 -6.3231 -6.3229 -6.3226 -6.3226 -5.0916 -5.0916 -0.7049 -0.7049 -0.7042 -0.7042 0.4975 0.4975 5.3546 5.3570 5.3578 5.3578 6.2824 6.2824 6.6306 6.6306 7.4293 7.4293 7.4354 7.4371 11.2934 11.2934 13.0154 13.0154 13.0206 13.0227 19.2499 19.2499 19.2520 19.2526 19.3439 19.3439 21.7774 21.7774 k = 0.3375 0.3375 0.3375 ( 1343 PWs) bands (ev): -8.7684 -8.7684 -6.3441 -6.3439 -6.3437 -6.3437 -5.1176 -5.1176 -0.7706 -0.7706 -0.7699 -0.7699 0.3641 0.3641 5.4781 5.4806 5.4814 5.4814 6.1720 6.1720 6.6989 6.6989 7.4450 7.4450 7.4512 7.4530 11.4076 11.4076 13.0251 13.0251 13.0302 13.0323 19.3094 19.3094 19.3116 19.3121 19.3735 19.3735 21.7061 21.7065 k = 0.3438 0.3437 0.3437 ( 1343 PWs) bands (ev): -8.6737 -8.6737 -6.3639 -6.3638 -6.3635 -6.3635 -5.1440 -5.1440 -0.8351 -0.8351 -0.8345 -0.8344 0.2329 0.2329 5.6007 5.6033 5.6041 5.6041 6.0639 6.0639 6.7667 6.7667 7.4604 7.4604 7.4667 7.4685 11.5213 11.5213 13.0357 13.0357 13.0406 13.0428 19.3674 19.3674 19.3697 19.3701 19.4013 19.4013 21.6239 21.6248 k = 0.3500 0.3500 0.3500 ( 1343 PWs) bands (ev): -8.5782 -8.5782 -6.3827 -6.3826 -6.3823 -6.3823 -5.1706 -5.1706 -0.8983 -0.8983 -0.8977 -0.8977 0.1038 0.1038 5.7221 5.7247 5.7255 5.7255 5.9584 5.9584 6.8337 6.8337 7.4754 7.4754 7.4818 7.4836 11.6341 11.6341 13.0469 13.0469 13.0517 13.0539 19.4234 19.4234 19.4260 19.4264 19.4273 19.4273 21.5324 21.5336 k = 0.3563 0.3562 0.3562 ( 1343 PWs) bands (ev): -8.4820 -8.4820 -6.4004 -6.4002 -6.4000 -6.4000 -5.1978 -5.1978 -0.9601 -0.9601 -0.9595 -0.9594 -0.0228 -0.0228 5.8418 5.8445 5.8450 5.8450 5.8561 5.8561 6.8998 6.8998 7.4900 7.4900 7.4966 7.4984 11.7457 11.7457 13.0587 13.0587 13.0633 13.0656 19.4510 19.4510 19.4779 19.4779 19.4803 19.4807 21.4339 21.4352 k = 0.3625 0.3625 0.3625 ( 1343 PWs) bands (ev): -8.3853 -8.3853 -6.4170 -6.4168 -6.4166 -6.4166 -5.2255 -5.2255 -1.0202 -1.0202 -1.0196 -1.0195 -0.1469 -0.1469 5.7562 5.7562 5.9597 5.9624 5.9632 5.9632 6.9648 6.9648 7.5043 7.5043 7.5109 7.5128 11.8558 11.8558 13.0709 13.0709 13.0754 13.0777 19.4733 19.4733 19.5300 19.5300 19.5326 19.5329 21.3305 21.3320 k = 0.3688 0.3687 0.3687 ( 1343 PWs) bands (ev): -8.2880 -8.2880 -6.4325 -6.4324 -6.4321 -6.4321 -5.2538 -5.2538 -1.0785 -1.0785 -1.0779 -1.0779 -0.2683 -0.2683 5.6599 5.6599 6.0752 6.0780 6.0789 6.0789 7.0286 7.0286 7.5182 7.5182 7.5250 7.5268 11.9638 11.9638 13.0835 13.0835 13.0879 13.0902 19.4937 19.4937 19.5798 19.5798 19.5825 19.5827 21.2244 21.2260 k = 0.3750 0.3750 0.3750 ( 1337 PWs) bands (ev): -8.1904 -8.1904 -6.4471 -6.4470 -6.4467 -6.4467 -5.2829 -5.2829 -1.1349 -1.1349 -1.1343 -1.1343 -0.3866 -0.3866 5.5671 5.5671 6.1882 6.1909 6.1919 6.1919 7.0910 7.0910 7.5319 7.5319 7.5387 7.5406 12.0697 12.0697 13.0963 13.0963 13.1006 13.1029 19.5125 19.5125 19.6271 19.6271 19.6298 19.6300 21.1177 21.1192 k = 0.3812 0.3812 0.3812 ( 1349 PWs) bands (ev): -8.0926 -8.0926 -6.4607 -6.4606 -6.4603 -6.4603 -5.3129 -5.3129 -1.1893 -1.1893 -1.1888 -1.1887 -0.5019 -0.5019 5.4779 5.4779 6.2981 6.3009 6.3018 6.3018 7.1518 7.1518 7.5453 7.5453 7.5522 7.5541 12.1727 12.1727 13.1092 13.1092 13.1134 13.1157 19.5296 19.5296 19.6714 19.6714 19.6742 19.6743 21.0113 21.0128 k = 0.3875 0.3875 0.3875 ( 1343 PWs) bands (ev): -7.9946 -7.9946 -6.4734 -6.4733 -6.4730 -6.4730 -5.3439 -5.3439 -1.2416 -1.2416 -1.2410 -1.2410 -0.6136 -0.6136 5.3925 5.3925 6.4046 6.4074 6.4084 6.4084 7.2110 7.2110 7.5585 7.5585 7.5656 7.5675 12.2730 12.2730 13.1222 13.1222 13.1263 13.1286 19.5452 19.5452 19.7127 19.7127 19.7156 19.7156 20.9072 20.9086 k = 0.3937 0.3937 0.3937 ( 1349 PWs) bands (ev): -7.8967 -7.8967 -6.4851 -6.4850 -6.4848 -6.4848 -5.3760 -5.3760 -1.2916 -1.2916 -1.2910 -1.2910 -0.7217 -0.7217 5.3110 5.3110 6.5073 6.5102 6.5112 6.5112 7.2682 7.2682 7.5716 7.5716 7.5788 7.5807 12.3700 12.3700 13.1350 13.1350 13.1390 13.1413 19.5592 19.5592 19.7504 19.7504 19.7533 19.7533 20.8064 20.8076 k = 0.4000 0.4000 0.4000 ( 1349 PWs) bands (ev): -7.7989 -7.7989 -6.4960 -6.4959 -6.4956 -6.4956 -5.4093 -5.4093 -1.3392 -1.3392 -1.3387 -1.3387 -0.8259 -0.8259 5.2336 5.2336 6.6059 6.6087 6.6097 6.6097 7.3233 7.3233 7.5848 7.5848 7.5920 7.5940 12.4636 12.4636 13.1476 13.1476 13.1516 13.1538 19.5719 19.5719 19.7841 19.7841 19.7869 19.7870 20.7101 20.7110 k = 0.4062 0.4062 0.4062 ( 1349 PWs) bands (ev): -7.7015 -7.7015 -6.5060 -6.5060 -6.5057 -6.5057 -5.4440 -5.4440 -1.3844 -1.3844 -1.3839 -1.3839 -0.9258 -0.9258 5.1604 5.1604 6.6998 6.7027 6.7037 6.7037 7.3763 7.3763 7.5980 7.5980 7.6053 7.6073 12.5533 12.5533 13.1600 13.1600 13.1638 13.1661 19.5832 19.5832 19.8131 19.8131 19.8159 19.8159 20.6196 20.6202 k = 0.4125 0.4125 0.4125 ( 1349 PWs) bands (ev): -7.6047 -7.6047 -6.5152 -6.5152 -6.5149 -6.5149 -5.4803 -5.4803 -1.4271 -1.4271 -1.4266 -1.4266 -1.0214 -1.0214 5.0913 5.0913 6.7887 6.7916 6.7926 6.7926 7.4268 7.4268 7.6115 7.6115 7.6188 7.6208 12.6390 12.6390 13.1719 13.1719 13.1757 13.1779 19.5931 19.5931 19.8366 19.8366 19.8392 19.8393 20.5362 20.5365 k = 0.4188 0.4187 0.4187 ( 1352 PWs) bands (ev): -7.5085 -7.5085 -6.5237 -6.5236 -6.5233 -6.5233 -5.5181 -5.5181 -1.4672 -1.4672 -1.4667 -1.4666 -1.1120 -1.1120 5.0267 5.0267 6.8720 6.8749 6.8759 6.8759 7.4748 7.4748 7.6253 7.6253 7.6326 7.6347 12.7201 12.7201 13.1834 13.1834 13.1872 13.1893 19.6019 19.6019 19.8534 19.8534 19.8557 19.8558 20.4612 20.4614 k = 0.4250 0.4250 0.4250 ( 1352 PWs) bands (ev): -7.4134 -7.4134 -6.5314 -6.5313 -6.5310 -6.5310 -5.5576 -5.5576 -1.5046 -1.5046 -1.5041 -1.5041 -1.1976 -1.1976 4.9666 4.9666 6.9494 6.9522 6.9532 6.9532 7.5199 7.5199 7.6396 7.6396 7.6469 7.6490 12.7965 12.7965 13.1943 13.1943 13.1980 13.2001 19.6097 19.6097 19.8622 19.8622 19.8642 19.8642 20.3965 20.3970 k = 0.4313 0.4312 0.4312 ( 1352 PWs) bands (ev): -7.3194 -7.3194 -6.5383 -6.5382 -6.5380 -6.5380 -5.5988 -5.5988 -1.5393 -1.5393 -1.5388 -1.5387 -1.2778 -1.2778 4.9110 4.9110 7.0204 7.0231 7.0241 7.0241 7.5622 7.5622 7.6545 7.6545 7.6618 7.6638 12.8680 12.8680 13.2045 13.2045 13.2083 13.2102 19.6163 19.6163 19.8617 19.8617 19.8632 19.8632 20.3438 20.3438 k = 0.4375 0.4375 0.4375 ( 1352 PWs) bands (ev): -7.2269 -7.2269 -6.5445 -6.5445 -6.5442 -6.5442 -5.6418 -5.6418 -1.5711 -1.5711 -1.5706 -1.5706 -1.3523 -1.3523 4.8599 4.8599 7.0846 7.0873 7.0881 7.0881 7.6014 7.6014 7.6701 7.6701 7.6772 7.6792 12.9342 12.9342 13.2140 13.2140 13.2178 13.2196 19.6221 19.6221 19.8514 19.8514 19.8522 19.8524 20.3042 20.3042 k = 0.4437 0.4437 0.4437 ( 1352 PWs) bands (ev): -7.1363 -7.1363 -6.5501 -6.5501 -6.5498 -6.5498 -5.6865 -5.6865 -1.6001 -1.6001 -1.5996 -1.5996 -1.4207 -1.4207 4.8136 4.8136 7.1418 7.1443 7.1450 7.1450 7.6373 7.6373 7.6863 7.6863 7.6933 7.6951 12.9950 12.9950 13.2228 13.2228 13.2266 13.2283 19.6270 19.6270 19.8321 19.8321 19.8323 19.8326 20.2771 20.2771 k = 0.4500 0.4500 0.4500 ( 1352 PWs) bands (ev): -7.0480 -7.0480 -6.5550 -6.5550 -6.5547 -6.5547 -5.7329 -5.7329 -1.6262 -1.6262 -1.6257 -1.6257 -1.4829 -1.4829 4.7720 4.7720 7.1918 7.1941 7.1947 7.1947 7.6698 7.6698 7.7031 7.7031 7.7098 7.7115 13.0501 13.0501 13.2308 13.2308 13.2345 13.2361 19.6312 19.6312 19.8058 19.8061 19.8061 19.8062 20.2605 20.2605 k = 0.4562 0.4562 0.4562 ( 1352 PWs) bands (ev): -6.9625 -6.9625 -6.5593 -6.5592 -6.5590 -6.5590 -5.7805 -5.7805 -1.6493 -1.6493 -1.6488 -1.6488 -1.5385 -1.5385 4.7352 4.7352 7.2346 7.2367 7.2371 7.2371 7.6987 7.6987 7.7202 7.7202 7.7264 7.7280 13.0992 13.0992 13.2379 13.2379 13.2417 13.2431 19.6346 19.6346 19.7758 19.7763 19.7765 19.7765 20.2517 20.2517 k = 0.4625 0.4625 0.4625 ( 1352 PWs) bands (ev): -6.8806 -6.8806 -6.5630 -6.5629 -6.5626 -6.5626 -5.8290 -5.8290 -1.6694 -1.6694 -1.6690 -1.6689 -1.5873 -1.5873 4.7031 4.7031 7.2704 7.2723 7.2726 7.2726 7.7237 7.7237 7.7372 7.7372 7.7428 7.7441 13.1422 13.1422 13.2441 13.2441 13.2479 13.2492 19.6374 19.6374 19.7454 19.7459 19.7463 19.7463 20.2480 20.2480 k = 0.4688 0.4687 0.4687 ( 1352 PWs) bands (ev): -6.8033 -6.8033 -6.5660 -6.5660 -6.5657 -6.5657 -5.8776 -5.8776 -1.6865 -1.6865 -1.6860 -1.6860 -1.6290 -1.6290 4.6760 4.6760 7.2996 7.3012 7.3013 7.3013 7.7445 7.7445 7.7539 7.7539 7.7582 7.7594 13.1789 13.1789 13.2494 13.2494 13.2533 13.2543 19.6397 19.6397 19.7168 19.7172 19.7178 19.7178 20.2472 20.2472 k = 0.4750 0.4750 0.4750 ( 1352 PWs) bands (ev): -6.7321 -6.7321 -6.5685 -6.5685 -6.5682 -6.5682 -5.9250 -5.9250 -1.7006 -1.7006 -1.7001 -1.7001 -1.6634 -1.6634 4.6537 4.6537 7.3227 7.3239 7.3239 7.3239 7.7610 7.7610 7.7693 7.7693 7.7720 7.7730 13.2090 13.2090 13.2538 13.2538 13.2577 13.2585 19.6414 19.6414 19.6917 19.6921 19.6928 19.6928 20.2479 20.2479 k = 0.4813 0.4812 0.4812 ( 1346 PWs) bands (ev): -6.6694 -6.6694 -6.5704 -6.5704 -6.5701 -6.5701 -5.9690 -5.9690 -1.7115 -1.7115 -1.7110 -1.7110 -1.6904 -1.6904 4.6364 4.6364 7.3400 7.3408 7.3408 7.3410 7.7738 7.7738 7.7824 7.7824 7.7837 7.7844 13.2325 13.2325 13.2574 13.2574 13.2612 13.2618 19.6428 19.6428 19.6712 19.6715 19.6723 19.6723 20.2491 20.2492 k = 0.4875 0.4875 0.4875 ( 1343 PWs) bands (ev): -6.6187 -6.6187 -6.5718 -6.5718 -6.5715 -6.5715 -6.0063 -6.0063 -1.7193 -1.7193 -1.7188 -1.7188 -1.7098 -1.7098 4.6240 4.6240 7.3521 7.3526 7.3526 7.3527 7.7831 7.7831 7.7921 7.7921 7.7925 7.7930 13.2490 13.2490 13.2604 13.2604 13.2638 13.2642 19.6437 19.6437 19.6562 19.6564 19.6573 19.6573 20.2501 20.2501 k = 0.4938 0.4937 0.4937 ( 1334 PWs) bands (ev): -6.5848 -6.5848 -6.5726 -6.5726 -6.5723 -6.5723 -6.0320 -6.0320 -1.7240 -1.7240 -1.7235 -1.7235 -1.7214 -1.7214 4.6166 4.6166 7.3593 7.3595 7.3595 7.3597 7.7889 7.7889 7.7981 7.7981 7.7981 7.7983 13.2575 13.2575 13.2638 13.2638 13.2654 13.2656 19.6441 19.6441 19.6470 19.6471 19.6482 19.6482 20.2500 20.2500 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -6.5729 -6.5729 -6.5729 -6.5729 -6.5724 -6.5724 -6.0414 -6.0414 -1.7258 -1.7258 -1.7251 -1.7251 -1.7251 -1.7251 4.6141 4.6141 7.3618 7.3618 7.3618 7.3618 7.7908 7.7908 7.8001 7.8001 7.8001 7.8001 13.2593 13.2593 13.2660 13.2660 13.2660 13.2660 19.6440 19.6440 19.6440 19.6440 19.6455 19.6455 20.2493 20.2493 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -6.5729 -6.5729 -6.5729 -6.5729 -6.5724 -6.5724 -6.0414 -6.0414 -1.7258 -1.7258 -1.7251 -1.7251 -1.7251 -1.7251 4.6141 4.6141 7.3618 7.3618 7.3618 7.3618 7.7908 7.7908 7.8001 7.8001 7.8001 7.8001 13.2593 13.2593 13.2660 13.2660 13.2660 13.2660 19.6440 19.6440 19.6440 19.6440 19.6455 19.6455 20.2493 20.2493 k = 0.4923 0.5000 0.4923 ( 1334 PWs) bands (ev): -6.5842 -6.5842 -6.5739 -6.5739 -6.5717 -6.5717 -6.0319 -6.0319 -1.7245 -1.7245 -1.7225 -1.7224 -1.7220 -1.7219 4.6166 4.6166 7.3584 7.3586 7.3604 7.3606 7.7888 7.7888 7.7976 7.7977 7.7986 7.7987 13.2575 13.2575 13.2638 13.2638 13.2653 13.2656 19.6447 19.6448 19.6462 19.6462 19.6484 19.6485 20.2500 20.2500 k = 0.4846 0.5000 0.4846 ( 1342 PWs) bands (ev): -6.6164 -6.6164 -6.5774 -6.5774 -6.5687 -6.5687 -6.0058 -6.0058 -1.7217 -1.7217 -1.7138 -1.7136 -1.7123 -1.7121 4.6241 4.6241 7.3483 7.3487 7.3562 7.3566 7.7820 7.7822 7.7912 7.7913 7.7942 7.7945 13.2494 13.2499 13.2596 13.2599 13.2637 13.2641 19.6463 19.6464 19.6515 19.6516 19.6595 19.6597 20.2496 20.2497 k = 0.4769 0.5000 0.4769 ( 1344 PWs) bands (ev): -6.6645 -6.6645 -6.5832 -6.5832 -6.5638 -6.5638 -5.9677 -5.9677 -1.7172 -1.7172 -1.6994 -1.6992 -1.6958 -1.6956 4.6366 4.6366 7.3314 7.3320 7.3493 7.3498 7.7695 7.7699 7.7824 7.7826 7.7870 7.7875 13.2338 13.2345 13.2548 13.2553 13.2616 13.2623 19.6487 19.6489 19.6603 19.6604 19.6779 19.6781 20.2462 20.2462 k = 0.4692 0.5000 0.4692 ( 1348 PWs) bands (ev): -6.7237 -6.7237 -6.5914 -6.5913 -6.5568 -6.5568 -5.9224 -5.9223 -1.7109 -1.7109 -1.6798 -1.6795 -1.6725 -1.6722 4.6541 4.6541 7.3070 7.3078 7.3397 7.3405 7.7516 7.7523 7.7715 7.7718 7.7771 7.7779 13.2116 13.2126 13.2484 13.2491 13.2592 13.2599 19.6520 19.6522 19.6726 19.6726 19.7027 19.7030 20.2404 20.2405 k = 0.4615 0.5000 0.4615 ( 1348 PWs) bands (ev): -6.7906 -6.7905 -6.6019 -6.6018 -6.5479 -6.5478 -5.8731 -5.8730 -1.7028 -1.7028 -1.6551 -1.6548 -1.6421 -1.6418 4.6766 4.6766 7.2745 7.2755 7.3274 7.3283 7.7296 7.7307 7.7579 7.7585 7.7646 7.7656 13.1833 13.1845 13.2402 13.2410 13.2562 13.2570 19.6560 19.6562 19.6882 19.6882 19.7332 19.7335 20.2329 20.2331 k = 0.4538 0.5000 0.4538 ( 1348 PWs) bands (ev): -6.8627 -6.8626 -6.6146 -6.6145 -6.5369 -6.5369 -5.8220 -5.8220 -1.6930 -1.6929 -1.6257 -1.6254 -1.6046 -1.6043 4.7040 4.7040 7.2333 7.2345 7.3123 7.3135 7.7048 7.7061 7.7416 7.7424 7.7495 7.7508 13.1491 13.1505 13.2303 13.2311 13.2524 13.2534 19.6605 19.6608 19.7071 19.7071 19.7681 19.7684 20.2240 20.2242 k = 0.4462 0.5000 0.4462 ( 1348 PWs) bands (ev): -6.9386 -6.9386 -6.6296 -6.6295 -6.5240 -6.5240 -5.7704 -5.7704 -1.6813 -1.6813 -1.5918 -1.5915 -1.5601 -1.5597 4.7362 4.7362 7.1829 7.1843 7.2946 7.2959 7.6780 7.6796 7.7226 7.7236 7.7319 7.7334 13.1093 13.1109 13.2185 13.2194 13.2479 13.2489 19.6653 19.6657 19.7290 19.7291 19.8063 19.8067 20.2141 20.2144 k = 0.4385 0.5000 0.4385 ( 1348 PWs) bands (ev): -7.0173 -7.0172 -6.6469 -6.6468 -6.5091 -6.5091 -5.7191 -5.7191 -1.6679 -1.6679 -1.5538 -1.5535 -1.5083 -1.5080 4.7733 4.7733 7.1229 7.1245 7.2741 7.2756 7.6500 7.6519 7.7009 7.7022 7.7119 7.7136 13.0642 13.0660 13.2049 13.2059 13.2425 13.2436 19.6700 19.6705 19.7540 19.7540 19.8466 19.8470 20.2034 20.2038 k = 0.4308 0.5000 0.4308 ( 1348 PWs) bands (ev): -7.0980 -7.0979 -6.6663 -6.6662 -6.4922 -6.4922 -5.6686 -5.6685 -1.6528 -1.6527 -1.5120 -1.5116 -1.4496 -1.4492 4.8152 4.8152 7.0535 7.0551 7.2508 7.2525 7.6211 7.6232 7.6768 7.6783 7.6894 7.6913 13.0141 13.0161 13.1895 13.1906 13.2360 13.2372 19.6744 19.6749 19.7818 19.7819 19.8880 19.8884 20.1924 20.1929 k = 0.4231 0.5000 0.4231 ( 1348 PWs) bands (ev): -7.1801 -7.1800 -6.6879 -6.6878 -6.4734 -6.4733 -5.6190 -5.6189 -1.6359 -1.6359 -1.4665 -1.4661 -1.3838 -1.3834 4.8618 4.8618 6.9747 6.9765 7.2247 7.2267 7.5913 7.5937 7.6505 7.6523 7.6645 7.6666 12.9594 12.9616 13.1725 13.1736 13.2285 13.2297 19.6779 19.6784 19.8123 19.8124 19.9297 19.9301 20.1817 20.1822 k = 0.4154 0.5000 0.4154 ( 1348 PWs) bands (ev): -7.2633 -7.2632 -6.7116 -6.7115 -6.4525 -6.4525 -5.5705 -5.5704 -1.6173 -1.6173 -1.4177 -1.4173 -1.3112 -1.3108 4.9131 4.9131 6.8872 6.8890 7.1959 7.1980 7.5603 7.5630 7.6224 7.6246 7.6372 7.6396 12.9004 12.9028 13.1537 13.1549 13.2198 13.2210 19.6800 19.6804 19.8454 19.8455 19.9712 19.9716 20.1717 20.1723 k = 0.4077 0.5000 0.4077 ( 1348 PWs) bands (ev): -7.3472 -7.3471 -6.7373 -6.7371 -6.4298 -6.4297 -5.5231 -5.5229 -1.5970 -1.5970 -1.3657 -1.3654 -1.2320 -1.2316 4.9690 4.9690 6.7914 6.7933 7.1643 7.1666 7.5277 7.5306 7.5932 7.5957 7.6076 7.6104 12.8375 12.8400 13.1332 13.1345 13.2098 13.2112 19.6799 19.6804 19.8808 19.8810 20.0124 20.0128 20.1632 20.1640 k = 0.4000 0.5000 0.4000 ( 1348 PWs) bands (ev): -7.4314 -7.4313 -6.7649 -6.7647 -6.4050 -6.4050 -5.4767 -5.4765 -1.5751 -1.5750 -1.3109 -1.3106 -1.1463 -1.1459 5.0293 5.0293 6.6882 6.6901 7.1300 7.1325 7.4929 7.4959 7.5632 7.5662 7.5757 7.5790 12.7711 12.7738 13.1110 13.1125 13.1986 13.2000 19.6771 19.6775 19.9184 19.9187 20.0532 20.0536 20.1569 20.1578 k = 0.3923 0.5000 0.3923 ( 1344 PWs) bands (ev): -7.5159 -7.5158 -6.7944 -6.7942 -6.3783 -6.3783 -5.4312 -5.4310 -1.5515 -1.5514 -1.2534 -1.2530 -1.0544 -1.0540 5.0941 5.0941 6.5781 6.5800 7.0929 7.0955 7.4551 7.4581 7.5329 7.5366 7.5416 7.5458 12.7015 12.7043 13.0873 13.0888 13.1861 13.1876 19.6708 19.6712 19.9580 19.9584 20.0938 20.0941 20.1535 20.1546 k = 0.3846 0.5000 0.3846 ( 1344 PWs) bands (ev): -7.6002 -7.6002 -6.8255 -6.8254 -6.3497 -6.3496 -5.3866 -5.3864 -1.5263 -1.5262 -1.1934 -1.1930 -0.9567 -0.9562 5.1631 5.1631 6.4619 6.4638 7.0530 7.0558 7.4141 7.4170 7.5016 7.5054 7.5072 7.5117 12.6291 12.6320 13.0620 13.0636 13.1723 13.1738 19.6606 19.6609 19.9995 20.0000 20.1342 20.1346 20.1538 20.1549 k = 0.3769 0.5000 0.3769 ( 1344 PWs) bands (ev): -7.6844 -7.6843 -6.8584 -6.8582 -6.3191 -6.3190 -5.3426 -5.3424 -1.4995 -1.4994 -1.1310 -1.1307 -0.8533 -0.8528 5.2363 5.2363 6.3403 6.3422 7.0104 7.0134 7.3696 7.3725 7.4667 7.4670 7.4781 7.4794 12.5543 12.5573 13.0350 13.0367 13.1572 13.1586 19.6459 19.6462 20.0426 20.0433 20.1564 20.1583 20.1759 20.1761 k = 0.3692 0.5000 0.3692 ( 1344 PWs) bands (ev): -7.7682 -7.7681 -6.8927 -6.8925 -6.2866 -6.2865 -5.2992 -5.2990 -1.4711 -1.4711 -1.0665 -1.0661 -0.7446 -0.7441 5.3136 5.3136 6.2137 6.2157 6.9652 6.9682 7.3219 7.3245 7.4266 7.4277 7.4493 7.4495 12.4773 12.4804 13.0067 13.0085 13.1407 13.1422 19.6268 19.6270 20.0872 20.0880 20.1646 20.1666 20.2168 20.2171 k = 0.3615 0.5000 0.3615 ( 1338 PWs) bands (ev): -7.8514 -7.8513 -6.9284 -6.9282 -6.2522 -6.2521 -5.2561 -5.2559 -1.4413 -1.4413 -0.9999 -0.9996 -0.6308 -0.6303 5.3948 5.3948 6.0828 6.0848 6.9173 6.9205 7.2709 7.2734 7.3842 7.3860 7.4205 7.4206 12.3985 12.4017 12.9770 12.9789 13.1230 13.1245 19.6033 19.6035 20.1325 20.1337 20.1769 20.1794 20.2584 20.2588 k = 0.3538 0.5000 0.3538 ( 1338 PWs) bands (ev): -7.9339 -7.9339 -6.9653 -6.9651 -6.2158 -6.2158 -5.2133 -5.2131 -1.4100 -1.4100 -0.9315 -0.9311 -0.5123 -0.5118 5.4798 5.4798 5.9482 5.9502 6.8669 6.8702 7.2168 7.2191 7.3399 7.3420 7.3917 7.3919 12.3182 12.3215 12.9459 12.9479 13.1040 13.1054 19.5754 19.5756 20.1756 20.1772 20.1962 20.1991 20.3003 20.3009 k = 0.3462 0.5000 0.3462 ( 1334 PWs) bands (ev): -8.0157 -8.0156 -7.0034 -7.0032 -6.1776 -6.1775 -5.1707 -5.1704 -1.3773 -1.3773 -0.8612 -0.8608 -0.3895 -0.3890 5.5683 5.5684 5.8105 5.8124 6.8141 6.8174 7.1597 7.1620 7.2937 7.2961 7.3629 7.3632 12.2369 12.2402 12.9136 12.9156 13.0837 13.0851 19.5437 19.5439 20.2050 20.2054 20.2356 20.2366 20.3424 20.3433 k = 0.3385 0.5000 0.3385 ( 1338 PWs) bands (ev): -8.0966 -8.0965 -7.0425 -7.0423 -6.1374 -6.1374 -5.1280 -5.1278 -1.3433 -1.3432 -0.7893 -0.7889 -0.2626 -0.2620 5.6601 5.6603 5.6701 5.6719 6.7589 6.7624 7.0999 7.1020 7.2456 7.2482 7.3340 7.3343 12.1546 12.1580 12.8800 12.8822 13.0621 13.0635 19.5084 19.5085 20.2273 20.2287 20.2843 20.2843 20.3844 20.3857 k = 0.3308 0.5000 0.3308 ( 1338 PWs) bands (ev): -8.1765 -8.1764 -7.0824 -7.0822 -6.0954 -6.0954 -5.0853 -5.0850 -1.3080 -1.3079 -0.7157 -0.7154 -0.1319 -0.1313 5.5271 5.5290 5.7554 5.7555 6.7017 6.7052 7.0373 7.0394 7.1958 7.1986 7.3050 7.3053 12.0717 12.0752 12.8453 12.8476 13.0395 13.0409 19.4698 19.4699 20.2510 20.2529 20.3346 20.3350 20.4257 20.4274 k = 0.3231 0.5000 0.3231 ( 1338 PWs) bands (ev): -8.2552 -8.2552 -7.1230 -7.1228 -6.0516 -6.0515 -5.0424 -5.0421 -1.2714 -1.2714 -0.6407 -0.6403 0.0023 0.0029 5.3824 5.3843 5.8532 5.8534 6.6427 6.6461 6.9721 6.9741 7.1442 7.1471 7.2758 7.2761 11.9885 11.9920 12.8096 12.8120 13.0158 13.0172 19.4283 19.4284 20.2765 20.2787 20.3860 20.3866 20.4654 20.4674 k = 0.3154 0.5000 0.3154 ( 1338 PWs) bands (ev): -8.3328 -8.3328 -7.1642 -7.1640 -6.0059 -6.0058 -4.9993 -4.9990 -1.2338 -1.2337 -0.5642 -0.5638 0.1398 0.1404 5.2362 5.2381 5.9532 5.9536 6.5826 6.5859 6.9044 6.9063 7.0909 7.0940 7.2465 7.2468 11.9050 11.9085 12.7730 12.7755 12.9912 12.9926 19.3841 19.3842 20.3035 20.3059 20.4383 20.4391 20.5026 20.5045 k = 0.3077 0.5000 0.3077 ( 1338 PWs) bands (ev): -8.4092 -8.4091 -7.2059 -7.2057 -5.9583 -5.9582 -4.9558 -4.9555 -1.1951 -1.1950 -0.4863 -0.4860 0.2800 0.2806 5.0890 5.0909 6.0540 6.0548 6.5224 6.5254 6.8342 6.8361 7.0359 7.0391 7.2171 7.2173 11.8217 11.8252 12.7357 12.7382 12.9655 12.9669 19.3373 19.3375 20.3318 20.3344 20.4912 20.4922 20.5368 20.5385 k = 0.3000 0.5000 0.3000 ( 1338 PWs) bands (ev): -8.4843 -8.4842 -7.2479 -7.2477 -5.9090 -5.9089 -4.9121 -4.9117 -1.1554 -1.1553 -0.4071 -0.4068 0.4228 0.4234 4.9412 4.9431 6.1522 6.1537 6.4658 6.4681 6.7618 6.7636 6.9793 6.9827 7.1876 7.1878 11.7386 11.7421 12.6976 12.7002 12.9391 12.9404 19.2883 19.2885 20.3609 20.3638 20.5447 20.5458 20.5687 20.5700 k = 0.2923 0.5000 0.2923 ( 1338 PWs) bands (ev): -8.5579 -8.5579 -7.2901 -7.2899 -5.8578 -5.8577 -4.8679 -4.8675 -1.1148 -1.1148 -0.3266 -0.3263 0.5678 0.5685 4.7931 4.7950 6.2329 6.2363 6.4274 6.4279 6.6870 6.6888 6.9213 6.9248 7.1580 7.1582 11.6559 11.6594 12.6591 12.6617 12.9118 12.9131 19.2370 19.2372 20.3906 20.3937 20.5980 20.5985 20.6000 20.6016 k = 0.2846 0.5000 0.2846 ( 1336 PWs) bands (ev): -8.6302 -8.6301 -7.3324 -7.3322 -5.8049 -5.8048 -4.8233 -4.8229 -1.0736 -1.0735 -0.2449 -0.2446 0.7148 0.7155 4.6448 4.6467 6.2488 6.2543 6.4528 6.4544 6.6101 6.6119 6.8619 6.8656 7.1284 7.1286 11.5736 11.5771 12.6202 12.6229 12.8839 12.8852 19.1837 19.1839 20.4206 20.4238 20.6300 20.6302 20.6527 20.6543 k = 0.2769 0.5000 0.2769 ( 1336 PWs) bands (ev): -8.7009 -8.7009 -7.3746 -7.3744 -5.7502 -5.7501 -4.7783 -4.7779 -1.0318 -1.0317 -0.1620 -0.1618 0.8633 0.8641 4.4972 4.4991 6.2037 6.2091 6.5303 6.5328 6.5420 6.5424 6.8018 6.8059 7.0988 7.0990 11.4922 11.4956 12.5809 12.5838 12.8554 12.8567 19.1283 19.1286 20.4503 20.4538 20.6611 20.6612 20.7069 20.7087 k = 0.2692 0.5000 0.2692 ( 1332 PWs) bands (ev): -8.7702 -8.7701 -7.4168 -7.4166 -5.6938 -5.6937 -4.7329 -4.7325 -0.9895 -0.9894 -0.0779 -0.0777 1.0132 1.0139 4.3504 4.3523 6.1406 6.1458 6.4501 6.4518 6.6432 6.6434 6.7454 6.7506 7.0694 7.0695 11.4115 11.4149 12.5416 12.5445 12.8264 12.8276 19.0710 19.0713 20.4794 20.4831 20.6931 20.6936 20.7611 20.7631 k = 0.2615 0.5000 0.2615 ( 1332 PWs) bands (ev): -8.8378 -8.8377 -7.4587 -7.4585 -5.6357 -5.6357 -4.6871 -4.6867 -0.9470 -0.9468 0.0072 0.0074 1.1639 1.1647 4.2048 4.2067 6.0721 6.0771 6.3672 6.3689 6.6617 6.6631 6.7777 6.7813 7.0400 7.0401 11.3317 11.3351 12.5022 12.5052 12.7970 12.7981 19.0117 19.0120 20.5074 20.5114 20.7266 20.7274 20.8153 20.8175 k = 0.2538 0.5000 0.2538 ( 1332 PWs) bands (ev): -8.9038 -8.9038 -7.5002 -7.5000 -5.5760 -5.5759 -4.6409 -4.6405 -0.9044 -0.9043 0.0935 0.0937 1.3152 1.3160 4.0608 4.0626 6.0012 6.0060 6.2825 6.2842 6.6014 6.6041 6.8906 6.8929 7.0109 7.0110 11.2528 11.2561 12.4631 12.4661 12.7672 12.7684 18.9505 18.9508 20.5337 20.5379 20.7616 20.7626 20.8692 20.8716 k = 0.2462 0.5000 0.2462 ( 1332 PWs) bands (ev): -8.9682 -8.9681 -7.5414 -7.5412 -5.5146 -5.5145 -4.5944 -4.5940 -0.8620 -0.8619 0.1808 0.1810 1.4666 1.4675 3.9186 3.9205 5.9292 5.9340 6.1960 6.1977 6.5356 6.5386 6.9818 6.9821 7.0098 7.0119 11.1749 11.1781 12.4244 12.4274 12.7373 12.7384 18.8874 18.8878 20.5578 20.5621 20.7984 20.7996 20.9228 20.9254 k = 0.2385 0.5000 0.2385 ( 1332 PWs) bands (ev): -9.0308 -9.0308 -7.5820 -7.5818 -5.4517 -5.4516 -4.5476 -4.5471 -0.8201 -0.8199 0.2692 0.2693 1.6178 1.6186 3.7789 3.7807 5.8568 5.8615 6.1079 6.1096 6.4679 6.4711 6.9533 6.9535 7.1312 7.1331 11.0980 11.1012 12.3862 12.3893 12.7072 12.7083 18.8224 18.8228 20.5787 20.5833 20.8371 20.8385 20.9759 20.9788 k = 0.2308 0.5000 0.2308 ( 1332 PWs) bands (ev): -9.0917 -9.0917 -7.6220 -7.6218 -5.3872 -5.3871 -4.5005 -4.5001 -0.7789 -0.7787 0.3585 0.3587 1.7682 1.7690 3.6418 3.6437 5.7846 5.7892 6.0183 6.0200 6.3989 6.4023 6.9251 6.9253 7.2539 7.2557 11.0221 11.0253 12.3487 12.3519 12.6771 12.6782 18.7555 18.7560 20.5958 20.6005 20.8777 20.8792 21.0285 21.0316 k = 0.2231 0.5000 0.2231 ( 1332 PWs) bands (ev): -9.1509 -9.1508 -7.6614 -7.6612 -5.3211 -5.3210 -4.4532 -4.4528 -0.7388 -0.7385 0.4489 0.4491 1.9172 1.9181 3.5082 3.5100 5.7129 5.7176 5.9272 5.9289 6.3290 6.3324 6.8973 6.8974 7.3772 7.3790 10.9474 10.9505 12.3122 12.3155 12.6471 12.6481 18.6867 18.6872 20.6080 20.6129 20.9203 20.9220 21.0804 21.0837 k = 0.2154 0.5000 0.2154 ( 1336 PWs) bands (ev): -9.2082 -9.2082 -7.7000 -7.6998 -5.2537 -5.2536 -4.4058 -4.4054 -0.7001 -0.6999 0.5403 0.5404 2.0644 2.0653 3.3783 3.3802 5.6423 5.6469 5.8348 5.8364 6.2584 6.2619 6.8699 6.8700 7.5008 7.5026 10.8737 10.8767 12.2768 12.2801 12.6171 12.6181 18.6160 18.6166 20.6144 20.6193 20.9649 20.9668 21.1314 21.1350 k = 0.2077 0.5000 0.2077 ( 1336 PWs) bands (ev): -9.2638 -9.2637 -7.7377 -7.7376 -5.1848 -5.1847 -4.3584 -4.3580 -0.6632 -0.6630 0.6326 0.6327 2.2090 2.2100 3.2528 3.2546 5.5731 5.5777 5.7411 5.7427 6.1875 6.1911 6.8430 6.8431 7.6242 7.6261 10.8012 10.8040 12.2427 12.2461 12.5874 12.5884 18.5434 18.5440 20.6140 20.6189 21.0115 21.0135 21.1814 21.1853 k = 0.2000 0.5000 0.2000 ( 1336 PWs) bands (ev): -9.3175 -9.3174 -7.7746 -7.7745 -5.1147 -5.1145 -4.3110 -4.3106 -0.6287 -0.6284 0.7259 0.7259 2.3503 2.3512 3.1322 3.1341 5.5058 5.5103 5.6463 5.6478 6.1167 6.1204 6.8167 6.8168 7.7472 7.7492 10.7297 10.7324 12.2101 12.2135 12.5581 12.5589 18.4689 18.4695 20.6060 20.6108 21.0602 21.0623 21.2304 21.2345 k = 0.1923 0.5000 0.1923 ( 1336 PWs) bands (ev): -9.3693 -9.3693 -7.8105 -7.8104 -5.0432 -5.0431 -4.2637 -4.2633 -0.5970 -0.5967 0.8201 0.8201 2.4873 2.4883 3.0172 3.0190 5.4405 5.4451 5.5504 5.5520 6.0466 6.0503 6.7909 6.7910 7.8693 7.8713 10.6592 10.6619 12.1793 12.1827 12.5291 12.5299 18.3926 18.3932 20.5898 20.5945 21.1108 21.1130 21.2782 21.2825 k = 0.1846 0.5000 0.1846 ( 1324 PWs) bands (ev): -9.4192 -9.4192 -7.8455 -7.8453 -4.9706 -4.9705 -4.2167 -4.2162 -0.5687 -0.5683 0.9152 0.9152 2.6192 2.6202 2.9084 2.9103 5.3777 5.3822 5.4536 5.4552 5.9780 5.9817 6.7659 6.7659 7.9901 7.9922 10.5899 10.5924 12.1504 12.1539 12.5006 12.5014 18.3145 18.3151 20.5652 20.5697 21.1634 21.1657 21.3248 21.3293 k = 0.1769 0.5000 0.1769 ( 1326 PWs) bands (ev): -9.4673 -9.4672 -7.8793 -7.8792 -4.8968 -4.8967 -4.1699 -4.1695 -0.5443 -0.5440 1.0112 1.0112 2.7448 2.7459 2.8066 2.8085 5.3173 5.3218 5.3559 5.3576 5.9118 5.9156 6.7415 6.7415 8.1092 8.1114 10.5215 10.5239 12.1236 12.1271 12.4727 12.4734 18.2347 18.2353 20.5324 20.5365 21.2176 21.2200 21.3700 21.3747 k = 0.1692 0.5000 0.1692 ( 1326 PWs) bands (ev): -9.5134 -9.5133 -7.9121 -7.9119 -4.8221 -4.8220 -4.1237 -4.1232 -0.5246 -0.5243 1.1080 1.1080 2.7125 2.7144 2.8629 2.8640 5.2569 5.2574 5.2614 5.2638 5.8495 5.8533 6.7178 6.7179 8.2261 8.2284 10.4542 10.4564 12.0991 12.1026 12.4454 12.4461 18.1533 18.1540 20.4920 20.4958 21.2736 21.2761 21.4140 21.4187 k = 0.1615 0.5000 0.1615 ( 1326 PWs) bands (ev): -9.5575 -9.5575 -7.9437 -7.9435 -4.7466 -4.7465 -4.0780 -4.0775 -0.5101 -0.5098 1.2056 1.2056 2.6268 2.6287 2.9722 2.9733 5.1586 5.1600 5.2031 5.2072 5.7929 5.7967 6.6949 6.6950 8.3404 8.3428 10.3878 10.3899 12.0771 12.0807 12.4188 12.4195 18.0706 18.0712 20.4450 20.4483 21.3312 21.3337 21.4567 21.4614 k = 0.1538 0.5000 0.1538 ( 1326 PWs) bands (ev): -9.5997 -9.5997 -7.9740 -7.9739 -4.6703 -4.6702 -4.0330 -4.0325 -0.5014 -0.5011 1.3041 1.3041 2.5503 2.5522 3.0715 3.0726 5.0592 5.0607 5.1474 5.1514 5.7442 5.7479 6.6728 6.6729 8.4517 8.4542 10.3225 10.3244 12.0578 12.0613 12.3930 12.3937 17.9867 17.9873 20.3923 20.3952 21.3902 21.3929 21.4982 21.5028 k = 0.1462 0.5000 0.1462 ( 1328 PWs) bands (ev): -9.6399 -9.6399 -8.0032 -8.0031 -4.5934 -4.5932 -3.9888 -3.9884 -0.4991 -0.4987 1.4033 1.4033 2.4835 2.4854 3.1595 3.1607 4.9595 4.9609 5.0910 5.0948 5.7061 5.7097 6.6516 6.6516 8.5594 8.5620 10.2581 10.2600 12.0412 12.0448 12.3680 12.3687 17.9018 17.9024 20.3351 20.3376 21.4505 21.4533 21.5385 21.5430 k = 0.1385 0.5000 0.1385 ( 1328 PWs) bands (ev): -9.6782 -9.6781 -8.0310 -8.0309 -4.5160 -4.5159 -3.9456 -3.9452 -0.5034 -0.5030 1.5033 1.5033 2.4271 2.4291 3.2354 3.2365 4.8595 4.8610 5.0323 5.0357 5.6812 5.6845 6.6312 6.6313 8.6631 8.6659 10.1949 10.1965 12.0277 12.0312 12.3440 12.3446 17.8163 17.8170 20.2747 20.2768 21.5119 21.5147 21.5778 21.5820 k = 0.1308 0.5000 0.1308 ( 1326 PWs) bands (ev): -9.7144 -9.7143 -8.0576 -8.0575 -4.4385 -4.4384 -3.9035 -3.9031 -0.5147 -0.5144 1.6040 1.6041 2.3814 2.3833 3.2985 3.2996 4.7594 4.7609 4.9695 4.9726 5.6714 5.6743 6.6118 6.6119 8.7624 8.7652 10.1329 10.1343 12.0172 12.0208 12.3209 12.3215 17.7306 17.7313 20.2121 20.2140 21.5742 21.5770 21.6161 21.6201 k = 0.1231 0.5000 0.1231 ( 1326 PWs) bands (ev): -9.7486 -9.7486 -8.0828 -8.0827 -4.3609 -4.3608 -3.8626 -3.8622 -0.5330 -0.5327 1.7054 1.7055 2.3467 2.3486 3.3488 3.3499 4.6595 4.6609 4.9018 4.9044 5.6777 5.6801 6.5933 6.5934 8.8565 8.8595 10.0721 10.0733 12.0099 12.0134 12.2989 12.2994 17.6451 17.6457 20.1484 20.1500 21.6371 21.6399 21.6532 21.6569 k = 0.1154 0.5000 0.1154 ( 1326 PWs) bands (ev): -9.7808 -9.7808 -8.1065 -8.1065 -4.2836 -4.2835 -3.8232 -3.8228 -0.5581 -0.5578 1.8074 1.8075 2.3230 2.3248 3.3867 3.3878 4.5599 4.5613 4.8289 4.8310 5.6996 5.7016 6.5758 6.5758 8.9451 8.9482 10.0128 10.0138 12.0057 12.0091 12.2779 12.2784 17.5602 17.5608 20.0846 20.0858 21.6889 21.6924 21.7003 21.7033 k = 0.1077 0.5000 0.1077 ( 1326 PWs) bands (ev): -9.8109 -9.8109 -8.1289 -8.1289 -4.2069 -4.2068 -3.7853 -3.7849 -0.5896 -0.5892 1.9100 1.9102 2.3099 2.3117 3.4133 3.4143 4.4606 4.4621 4.7508 4.7525 5.7358 5.7374 6.5593 6.5593 9.0276 9.0309 9.9554 9.9561 12.0045 12.0079 12.2581 12.2586 17.4765 17.4771 20.0213 20.0224 21.7235 21.7267 21.7634 21.7664 k = 0.1000 0.5000 0.1000 ( 1314 PWs) bands (ev): -9.8390 -9.8390 -8.1499 -8.1498 -4.1310 -4.1309 -3.7491 -3.7488 -0.6267 -0.6264 2.0134 2.0135 2.3072 2.3090 3.4299 3.4309 4.3621 4.3635 4.6681 4.6695 5.7840 5.7853 6.5438 6.5438 9.1035 9.1069 9.9002 9.9006 12.0064 12.0097 12.2394 12.2399 17.3946 17.3951 19.9595 19.9604 21.7567 21.7597 21.8263 21.8294 k = 0.0923 0.5000 0.0923 ( 1326 PWs) bands (ev): -9.8652 -9.8651 -8.1694 -8.1693 -4.0565 -4.0564 -3.7148 -3.7145 -0.6688 -0.6685 2.1171 2.1172 2.3141 2.3158 3.4380 3.4390 4.2644 4.2658 4.5815 4.5826 5.8418 5.8428 6.5293 6.5294 9.1717 9.1753 9.8477 9.8478 12.0109 12.0141 12.2218 12.2222 17.3148 17.3153 19.8996 19.9003 21.7883 21.7909 21.8880 21.8910 k = 0.0846 0.5000 0.0846 ( 1326 PWs) bands (ev): -9.8892 -9.8891 -8.1874 -8.1873 -3.9837 -3.9836 -3.6826 -3.6823 -0.7147 -0.7144 2.2213 2.2215 2.3298 2.3315 3.4395 3.4404 4.1678 4.1692 4.4915 4.4923 5.9064 5.9071 6.5160 6.5160 9.2318 9.2356 9.7989 9.7992 12.0179 12.0209 12.2056 12.2060 17.2382 17.2387 19.8425 19.8431 21.8182 21.8206 21.9486 21.9516 k = 0.0769 0.5000 0.0769 ( 1326 PWs) bands (ev): -9.9111 -9.9111 -8.2039 -8.2038 -3.9132 -3.9131 -3.6525 -3.6523 -0.7633 -0.7631 2.3260 2.3262 2.3536 2.3553 3.4359 3.4368 4.0727 4.0741 4.3986 4.3993 5.9752 5.9758 6.5037 6.5037 9.2824 9.2864 9.7552 9.7558 12.0270 12.0299 12.1907 12.1911 17.1652 17.1656 19.7886 19.7890 21.8462 21.8483 22.0073 22.0103 k = 0.0692 0.5000 0.0692 ( 1330 PWs) bands (ev): -9.9310 -9.9310 -8.2189 -8.2188 -3.8456 -3.8455 -3.6248 -3.6246 -0.8134 -0.8132 2.3844 2.3860 2.4310 2.4312 3.4287 3.4294 3.9795 3.9808 4.3034 4.3039 6.0458 6.0462 6.4926 6.4926 9.3220 9.3261 9.7186 9.7196 12.0377 12.0404 12.1771 12.1775 17.0965 17.0969 19.7383 19.7387 21.8722 21.8741 22.0636 22.0664 k = 0.0615 0.5000 0.0615 ( 1326 PWs) bands (ev): -9.9488 -9.9487 -8.2323 -8.2323 -3.7816 -3.7815 -3.5996 -3.5994 -0.8635 -0.8633 2.4212 2.4227 2.5365 2.5367 3.4192 3.4198 3.8886 3.8899 4.2062 4.2066 6.1160 6.1162 6.4826 6.4826 9.3489 9.3530 9.6914 9.6928 12.0496 12.0521 12.1649 12.1653 17.0328 17.0332 19.6922 19.6925 21.8962 21.8978 22.1169 22.1196 k = 0.0538 0.5000 0.0538 ( 1326 PWs) bands (ev): -9.9645 -9.9645 -8.2442 -8.2442 -3.7220 -3.7219 -3.5770 -3.5768 -0.9123 -0.9122 2.4627 2.4641 2.6421 2.6423 3.4084 3.4090 3.8007 3.8020 4.1073 4.1075 6.1835 6.1836 6.4737 6.4737 9.3619 9.3659 9.6755 9.6769 12.0620 12.0642 12.1541 12.1545 16.9747 16.9751 19.6505 19.6507 21.9177 21.9192 22.1663 22.1688 k = 0.0462 0.5000 0.0462 ( 1338 PWs) bands (ev): -9.9781 -9.9781 -8.2546 -8.2545 -3.6676 -3.6676 -3.5571 -3.5569 -0.9585 -0.9583 2.5075 2.5089 2.7479 2.7481 3.3973 3.3979 3.7167 3.7179 4.0070 4.0071 6.2464 6.2465 6.4657 6.4657 9.3621 9.3656 9.6703 9.6716 12.0742 12.0762 12.1445 12.1448 16.9229 16.9231 19.6136 19.6138 21.9367 21.9380 22.2111 22.2134 k = 0.0385 0.5000 0.0385 ( 1338 PWs) bands (ev): -9.9896 -9.9896 -8.2633 -8.2633 -3.6194 -3.6193 -3.5401 -3.5399 -1.0006 -1.0005 2.5540 2.5553 2.8538 2.8540 3.3869 3.3873 3.6378 3.6390 3.9055 3.9055 6.3031 6.3031 6.4592 6.4592 9.3533 9.3563 9.6731 9.6742 12.0859 12.0876 12.1365 12.1369 16.8779 16.8781 19.5819 19.5820 21.9532 21.9542 22.2507 22.2527 k = 0.0308 0.5000 0.0308 ( 1334 PWs) bands (ev): -9.9991 -9.9991 -8.2705 -8.2705 -3.5782 -3.5782 -3.5260 -3.5259 -1.0372 -1.0371 2.6001 2.6012 2.9598 2.9600 3.3775 3.3779 3.5659 3.5669 3.8030 3.8030 6.3518 6.3518 6.4538 6.4538 9.3401 9.3424 9.6801 9.6808 12.0962 12.0977 12.1301 12.1304 16.8403 16.8405 19.5556 19.5557 21.9670 21.9678 22.2844 22.2861 k = 0.0231 0.5000 0.0231 ( 1342 PWs) bands (ev): -10.0064 -10.0064 -8.2761 -8.2761 -3.5450 -3.5450 -3.5150 -3.5149 -1.0673 -1.0672 2.6428 2.6437 3.0657 3.0659 3.3698 3.3700 3.5034 3.5043 3.6997 3.6998 6.3912 6.3912 6.4496 6.4496 9.3263 9.3280 9.6879 9.6884 12.1044 12.1057 12.1252 12.1256 16.8105 16.8106 19.5349 19.5350 21.9778 21.9785 22.3114 22.3127 k = 0.0154 0.5000 0.0154 ( 1342 PWs) bands (ev): -10.0117 -10.0117 -8.2801 -8.2801 -3.5206 -3.5206 -3.5070 -3.5069 -1.0896 -1.0895 2.6784 2.6791 3.1712 3.1714 3.3640 3.3641 3.4539 3.4545 3.5960 3.5961 6.4203 6.4203 6.4466 6.4466 9.3149 9.3160 9.6946 9.6949 12.1103 12.1112 12.1224 12.1227 16.7890 16.7891 19.5200 19.5201 21.9857 21.9861 22.3311 22.3321 k = 0.0077 0.5000 0.0077 ( 1342 PWs) bands (ev): -10.0148 -10.0148 -8.2825 -8.2825 -3.5058 -3.5058 -3.5021 -3.5021 -1.1033 -1.1033 2.7027 2.7030 3.2755 3.2757 3.3605 3.3605 3.4216 3.4219 3.4927 3.4929 6.4380 6.4380 6.4449 6.4449 9.3075 9.3081 9.6990 9.6991 12.1131 12.1135 12.1218 12.1219 16.7760 16.7760 19.5111 19.5111 21.9905 21.9907 22.3431 22.3436 k = 0.0000 0.5000-0.0000 ( 1342 PWs) bands (ev): -10.0159 -10.0159 -8.2833 -8.2833 -3.5013 -3.5013 -3.5000 -3.5000 -1.1080 -1.1080 2.7114 2.7114 3.3570 3.3570 3.3606 3.3606 3.4094 3.4094 3.4114 3.4114 6.4431 6.4431 6.4452 6.4452 9.3051 9.3051 9.7006 9.7006 12.1138 12.1138 12.1220 12.1220 16.7716 16.7716 19.5081 19.5081 21.9922 21.9922 22.3467 22.3467 k = 0.5000 0.5000-0.0000 ( 1356 PWs) bands (ev): -8.2533 -8.2533 -7.3312 -7.3312 -7.3311 -7.3311 -4.6512 -4.6512 1.5925 1.5925 1.5940 1.5940 1.8913 1.8913 2.0147 2.0147 4.2971 4.2971 4.2978 4.2978 7.0808 7.0808 7.8061 7.8061 8.4468 8.4468 9.1306 9.1306 12.6926 12.6926 12.6950 12.6950 19.6967 19.6967 19.6977 19.6977 21.7255 21.7255 22.0410 22.0410 k = 0.5000 0.5000 0.0109 ( 1356 PWs) bands (ev): -8.2523 -8.2523 -7.3305 -7.3305 -7.3304 -7.3304 -4.6515 -4.6515 1.5847 1.5847 1.5862 1.5862 1.7898 1.7898 2.1175 2.1175 4.3052 4.3052 4.3059 4.3059 7.0811 7.0811 7.8062 7.8062 8.4183 8.4183 9.1596 9.1596 12.6931 12.6931 12.6955 12.6955 19.6971 19.6971 19.6980 19.6980 21.7229 21.7229 22.0376 22.0376 k = 0.5000 0.5000 0.0217 ( 1348 PWs) bands (ev): -8.2493 -8.2493 -7.3284 -7.3284 -7.3283 -7.3283 -4.6525 -4.6525 1.5618 1.5618 1.5632 1.5632 1.6459 1.6459 2.2653 2.2653 4.3291 4.3291 4.3300 4.3300 7.0820 7.0820 7.8063 7.8063 8.3439 8.3439 9.2356 9.2356 12.6947 12.6947 12.6972 12.6972 19.6980 19.6980 19.6990 19.6990 21.7151 21.7151 22.0276 22.0276 k = 0.5000 0.5000 0.0326 ( 1348 PWs) bands (ev): -8.2443 -8.2443 -7.3249 -7.3249 -7.3248 -7.3248 -4.6541 -4.6541 1.4998 1.4998 1.5244 1.5244 1.5259 1.5259 2.4179 2.4179 4.3680 4.3680 4.3690 4.3690 7.0834 7.0834 7.8064 7.8064 8.2424 8.2424 9.3394 9.3394 12.6973 12.6973 12.6997 12.6997 19.6996 19.6996 19.7006 19.7006 21.7024 21.7024 22.0112 22.0112 k = 0.5000 0.5000 0.0435 ( 1332 PWs) bands (ev): -8.2373 -8.2373 -7.3200 -7.3200 -7.3199 -7.3199 -4.6565 -4.6565 1.3545 1.3545 1.4740 1.4740 1.4755 1.4755 2.5724 2.5724 4.4208 4.4208 4.4220 4.4220 7.0854 7.0854 7.8067 7.8067 8.1270 8.1270 9.4583 9.4583 12.7009 12.7009 12.7033 12.7033 19.7018 19.7018 19.7028 19.7028 21.6851 21.6851 21.9889 21.9889 k = 0.5000 0.5000 0.0543 ( 1332 PWs) bands (ev): -8.2283 -8.2283 -7.3137 -7.3137 -7.3136 -7.3136 -4.6596 -4.6596 1.2106 1.2106 1.4119 1.4119 1.4133 1.4133 2.7280 2.7280 4.4857 4.4857 4.4870 4.4870 7.0879 7.0879 7.8069 7.8069 8.0042 8.0042 9.5855 9.5855 12.7054 12.7054 12.7078 12.7078 19.7046 19.7046 19.7056 19.7056 21.6632 21.6632 21.9609 21.9609 k = 0.5000 0.5000 0.0652 ( 1332 PWs) bands (ev): -8.2173 -8.2173 -7.3061 -7.3061 -7.3060 -7.3060 -4.6634 -4.6634 1.0685 1.0685 1.3397 1.3397 1.3412 1.3412 2.8843 2.8843 4.5612 4.5612 4.5627 4.5627 7.0909 7.0909 7.8071 7.8071 7.8776 7.8776 9.7173 9.7173 12.7109 12.7109 12.7133 12.7133 19.7079 19.7079 19.7089 19.7089 21.6371 21.6371 21.9278 21.9278 k = 0.5000 0.5000 0.0761 ( 1332 PWs) bands (ev): -8.2043 -8.2043 -7.2972 -7.2972 -7.2971 -7.2971 -4.6681 -4.6681 0.9284 0.9284 1.2591 1.2591 1.2606 1.2606 3.0412 3.0412 4.6457 4.6457 4.6475 4.6475 7.0945 7.0945 7.7490 7.7490 7.8076 7.8076 9.8519 9.8519 12.7173 12.7173 12.7198 12.7198 19.7119 19.7119 19.7128 19.7128 21.6074 21.6074 21.8899 21.8899 k = 0.5000 0.5000 0.0870 ( 1340 PWs) bands (ev): -8.1893 -8.1893 -7.2869 -7.2869 -7.2868 -7.2868 -4.6737 -4.6737 0.7906 0.7906 1.1715 1.1715 1.1729 1.1729 3.1984 3.1984 4.7378 4.7378 4.7397 4.7397 7.0985 7.0985 7.6199 7.6199 7.8078 7.8078 9.9880 9.9880 12.7247 12.7247 12.7272 12.7272 19.7162 19.7162 19.7172 19.7172 21.5742 21.5742 21.8476 21.8476 k = 0.5000 0.5000 0.0978 ( 1340 PWs) bands (ev): -8.1724 -8.1724 -7.2753 -7.2753 -7.2752 -7.2752 -4.6803 -4.6803 0.6552 0.6552 1.0782 1.0782 1.0796 1.0796 3.3557 3.3557 4.8361 4.8361 4.8382 4.8382 7.1031 7.1031 7.4908 7.4908 7.8082 7.8082 10.1248 10.1248 12.7330 12.7330 12.7356 12.7356 19.7212 19.7212 19.7222 19.7222 21.5381 21.5381 21.8011 21.8011 k = 0.5000 0.5000 0.1087 ( 1340 PWs) bands (ev): -8.1534 -8.1534 -7.2625 -7.2625 -7.2623 -7.2623 -4.6879 -4.6879 0.5224 0.5224 0.9804 0.9804 0.9817 0.9817 3.5131 3.5131 4.9395 4.9395 4.9417 4.9417 7.1082 7.1082 7.3624 7.3624 7.8086 7.8086 10.2617 10.2617 12.7423 12.7423 12.7449 12.7449 19.7267 19.7267 19.7276 19.7276 21.4994 21.4994 21.7507 21.7507 k = 0.5000 0.5000 0.1196 ( 1332 PWs) bands (ev): -8.1326 -8.1326 -7.2483 -7.2483 -7.2482 -7.2482 -4.6967 -4.6967 0.3923 0.3923 0.8789 0.8789 0.8803 0.8803 3.6704 3.6704 5.0470 5.0470 5.0494 5.0494 7.1138 7.1138 7.2350 7.2350 7.8090 7.8090 10.3986 10.3986 12.7526 12.7526 12.7552 12.7552 19.7326 19.7326 19.7335 19.7335 21.4584 21.4584 21.6965 21.6965 k = 0.5000 0.5000 0.1304 ( 1332 PWs) bands (ev): -8.1098 -8.1098 -7.2330 -7.2330 -7.2329 -7.2329 -4.7067 -4.7067 0.2652 0.2652 0.7748 0.7748 0.7761 0.7761 3.8271 3.8271 5.1575 5.1575 5.1600 5.1600 7.1088 7.1088 7.1199 7.1199 7.8094 7.8094 10.5347 10.5347 12.7637 12.7637 12.7663 12.7663 19.7389 19.7389 19.7398 19.7398 21.4154 21.4154 21.6386 21.6386 k = 0.5000 0.5000 0.1413 ( 1332 PWs) bands (ev): -8.0850 -8.0850 -7.2166 -7.2166 -7.2164 -7.2164 -4.7181 -4.7181 0.1412 0.1412 0.6687 0.6687 0.6699 0.6699 3.9833 3.9833 5.2702 5.2702 5.2729 5.2729 6.9844 6.9844 7.1262 7.1262 7.8098 7.8098 10.6698 10.6698 12.7757 12.7757 12.7783 12.7783 19.7455 19.7455 19.7464 19.7464 21.3708 21.3708 21.5771 21.5771 k = 0.5000 0.5000 0.1522 ( 1332 PWs) bands (ev): -8.0583 -8.0583 -7.1990 -7.1990 -7.1988 -7.1988 -4.7310 -4.7310 0.0204 0.0204 0.5612 0.5612 0.5624 0.5624 4.1387 4.1387 5.3846 5.3846 5.3874 5.3874 6.8616 6.8616 7.1331 7.1331 7.8102 7.8102 10.8038 10.8038 12.7885 12.7885 12.7912 12.7912 19.7524 19.7524 19.7534 19.7534 21.3247 21.3247 21.5121 21.5121 k = 0.5000 0.5000 0.1630 ( 1344 PWs) bands (ev): -8.0298 -8.0298 -7.1803 -7.1803 -7.1801 -7.1801 -4.7455 -4.7455 -0.0970 -0.0970 0.4528 0.4528 0.4540 0.4540 4.2930 4.2930 5.5000 5.5000 5.5029 5.5029 6.7409 6.7409 7.1404 7.1404 7.8106 7.8106 10.9361 10.9361 12.8021 12.8021 12.8048 12.8048 19.7596 19.7596 19.7605 19.7605 21.2775 21.2775 21.4435 21.4435 k = 0.5000 0.5000 0.1739 ( 1344 PWs) bands (ev): -7.9993 -7.9993 -7.1606 -7.1606 -7.1604 -7.1604 -4.7617 -4.7617 -0.2108 -0.2108 0.3442 0.3442 0.3454 0.3454 4.4462 4.4462 5.6159 5.6159 5.6190 5.6190 6.6223 6.6223 7.1480 7.1480 7.8110 7.8110 11.0669 11.0669 12.8165 12.8165 12.8192 12.8192 19.7670 19.7670 19.7679 19.7679 21.2295 21.2295 21.3719 21.3719 k = 0.5000 0.5000 0.1848 ( 1328 PWs) bands (ev): -7.9670 -7.9670 -7.1399 -7.1399 -7.1397 -7.1397 -4.7798 -4.7798 -0.3209 -0.3209 0.2357 0.2357 0.2368 0.2368 4.5980 4.5980 5.7320 5.7320 5.7352 5.7352 6.5063 6.5063 7.1561 7.1561 7.8115 7.8115 11.1959 11.1959 12.8319 12.8319 12.8346 12.8346 19.7746 19.7746 19.7755 19.7755 21.1811 21.1811 21.2976 21.2976 k = 0.5000 0.5000 0.1957 ( 1328 PWs) bands (ev): -7.9328 -7.9328 -7.1183 -7.1183 -7.1181 -7.1181 -4.7998 -4.7998 -0.4271 -0.4271 0.1276 0.1276 0.1287 0.1287 4.7480 4.7480 5.8476 5.8476 5.8509 5.8509 6.3928 6.3928 7.1643 7.1643 7.8117 7.8117 11.3226 11.3226 12.8477 12.8477 12.8505 12.8505 19.7821 19.7821 19.7830 19.7830 21.1320 21.1320 21.2206 21.2206 k = 0.5000 0.5000 0.2065 ( 1328 PWs) bands (ev): -7.8968 -7.8968 -7.0959 -7.0959 -7.0957 -7.0957 -4.8220 -4.8220 -0.5292 -0.5292 0.0203 0.0203 0.0214 0.0214 4.8959 4.8959 5.9624 5.9624 5.9659 5.9659 6.2824 6.2824 7.1729 7.1729 7.8119 7.8119 11.4469 11.4469 12.8642 12.8642 12.8671 12.8671 19.7896 19.7896 19.7905 19.7905 21.0827 21.0827 21.1415 21.1415 k = 0.5000 0.5000 0.2174 ( 1332 PWs) bands (ev): -7.8590 -7.8590 -7.0727 -7.0727 -7.0725 -7.0725 -4.8463 -4.8463 -0.6272 -0.6272 -0.0858 -0.0858 -0.0848 -0.0848 5.0411 5.0411 6.0759 6.0759 6.0796 6.0796 6.1753 6.1753 7.1817 7.1817 7.8121 7.8121 11.5686 11.5686 12.8813 12.8813 12.8842 12.8842 19.7970 19.7970 19.7978 19.7978 21.0334 21.0334 21.0607 21.0607 k = 0.5000 0.5000 0.2283 ( 1332 PWs) bands (ev): -7.8194 -7.8194 -7.0488 -7.0488 -7.0486 -7.0486 -4.8730 -4.8730 -0.7210 -0.7210 -0.1906 -0.1906 -0.1897 -0.1897 5.1828 5.1828 6.0722 6.0722 6.1882 6.1882 6.1918 6.1918 7.1907 7.1907 7.8122 7.8122 11.6875 11.6875 12.8990 12.8990 12.9020 12.9020 19.8042 19.8042 19.8050 19.8050 20.9785 20.9785 20.9845 20.9845 k = 0.5000 0.5000 0.2391 ( 1332 PWs) bands (ev): -7.7781 -7.7781 -7.0243 -7.0243 -7.0241 -7.0241 -4.9021 -4.9021 -0.8103 -0.8103 -0.2938 -0.2938 -0.2929 -0.2929 5.3195 5.3195 5.9749 5.9749 6.2984 6.2984 6.3023 6.3023 7.1999 7.1999 7.8122 7.8122 11.8034 11.8034 12.9172 12.9172 12.9202 12.9202 19.8110 19.8110 19.8118 19.8118 20.8957 20.8957 20.9359 20.9359 k = 0.5000 0.5000 0.2500 ( 1348 PWs) bands (ev): -7.7350 -7.7350 -6.9993 -6.9993 -6.9991 -6.9991 -4.9337 -4.9337 -0.8953 -0.8953 -0.3952 -0.3952 -0.3943 -0.3943 5.4466 5.4466 5.8874 5.8874 6.4066 6.4066 6.4106 6.4106 7.2091 7.2091 7.8120 7.8120 11.9161 11.9161 12.9356 12.9356 12.9387 12.9387 19.8172 19.8172 19.8179 19.8179 20.8125 20.8125 20.8875 20.8875 k = 0.5000 0.5000 0.2609 ( 1348 PWs) bands (ev): -7.6903 -7.6903 -6.9739 -6.9739 -6.9737 -6.9737 -4.9679 -4.9679 -0.9757 -0.9757 -0.4943 -0.4943 -0.4935 -0.4935 5.5479 5.5479 5.8262 5.8262 6.5124 6.5124 6.5165 6.5165 7.2186 7.2186 7.8118 7.8118 12.0253 12.0253 12.9546 12.9546 12.9578 12.9578 19.8230 19.8230 19.8237 19.8237 20.7295 20.7295 20.8403 20.8403 k = 0.5000 0.5000 0.2717 ( 1348 PWs) bands (ev): -7.6439 -7.6439 -6.9481 -6.9481 -6.9479 -6.9479 -5.0046 -5.0046 -1.0515 -1.0515 -0.5912 -0.5912 -0.5903 -0.5903 5.5747 5.5747 5.8397 5.8397 6.6155 6.6155 6.6198 6.6198 7.2281 7.2281 7.8115 7.8115 12.1309 12.1309 12.9739 12.9739 12.9771 12.9771 19.8279 19.8279 19.8286 19.8286 20.6471 20.6471 20.7940 20.7940 k = 0.5000 0.5000 0.2826 ( 1348 PWs) bands (ev): -7.5959 -7.5959 -6.9222 -6.9222 -6.9219 -6.9219 -5.0439 -5.0439 -1.1227 -1.1227 -0.6854 -0.6854 -0.6846 -0.6846 5.5250 5.5250 5.9296 5.9296 6.7157 6.7157 6.7201 6.7201 7.2376 7.2376 7.8112 7.8112 12.2327 12.2327 12.9933 12.9933 12.9967 12.9967 19.8320 19.8320 19.8326 19.8326 20.5659 20.5659 20.7488 20.7488 k = 0.5000 0.5000 0.2935 ( 1348 PWs) bands (ev): -7.5464 -7.5464 -6.8961 -6.8961 -6.8959 -6.8959 -5.0858 -5.0858 -1.1893 -1.1893 -0.7769 -0.7769 -0.7762 -0.7762 5.4522 5.4522 6.0425 6.0425 6.8127 6.8127 6.8173 6.8173 7.2471 7.2471 7.8107 7.8107 12.3304 12.3304 13.0129 13.0129 13.0164 13.0164 19.8349 19.8349 19.8354 19.8354 20.4861 20.4861 20.7049 20.7049 k = 0.5000 0.5000 0.3043 ( 1352 PWs) bands (ev): -7.4954 -7.4954 -6.8701 -6.8701 -6.8699 -6.8699 -5.1303 -5.1303 -1.2514 -1.2514 -0.8655 -0.8655 -0.8647 -0.8647 5.3753 5.3753 6.1592 6.1592 6.9063 6.9063 6.9110 6.9110 7.2566 7.2566 7.8101 7.8101 12.4238 12.4238 13.0326 13.0326 13.0360 13.0360 19.8364 19.8364 19.8369 19.8369 20.4082 20.4082 20.6624 20.6624 k = 0.5000 0.5000 0.3152 ( 1344 PWs) bands (ev): -7.4429 -7.4429 -6.8443 -6.8443 -6.8441 -6.8441 -5.1773 -5.1773 -1.3090 -1.3090 -0.9508 -0.9508 -0.9500 -0.9500 5.2991 5.2991 6.2748 6.2748 6.9963 6.9963 7.0011 7.0011 7.2660 7.2660 7.8096 7.8096 12.5130 12.5130 13.0522 13.0522 13.0558 13.0558 19.8364 19.8364 19.8368 19.8368 20.3326 20.3326 20.6216 20.6216 k = 0.5000 0.5000 0.3261 ( 1344 PWs) bands (ev): -7.3891 -7.3891 -6.8188 -6.8188 -6.8185 -6.8185 -5.2266 -5.2266 -1.3621 -1.3621 -1.0327 -1.0327 -1.0320 -1.0320 5.2253 5.2253 6.3872 6.3872 7.0824 7.0824 7.0873 7.0873 7.2752 7.2752 7.8089 7.8089 12.5976 12.5976 13.0716 13.0716 13.0753 13.0753 19.8345 19.8345 19.8348 19.8348 20.2598 20.2598 20.5823 20.5823 k = 0.5000 0.5000 0.3370 ( 1344 PWs) bands (ev): -7.3340 -7.3340 -6.7937 -6.7937 -6.7934 -6.7934 -5.2783 -5.2783 -1.4110 -1.4110 -1.1110 -1.1110 -1.1104 -1.1104 5.1547 5.1547 6.4956 6.4956 7.1644 7.1644 7.1694 7.1694 7.2843 7.2843 7.8080 7.8080 12.6776 12.6776 13.0908 13.0908 13.0945 13.0945 19.8304 19.8304 19.8307 19.8307 20.1898 20.1898 20.5447 20.5447 k = 0.5000 0.5000 0.3478 ( 1344 PWs) bands (ev): -7.2777 -7.2777 -6.7692 -6.7692 -6.7690 -6.7690 -5.3320 -5.3320 -1.4557 -1.4557 -1.1856 -1.1856 -1.1849 -1.1849 5.0876 5.0876 6.5993 6.5993 7.2421 7.2421 7.2470 7.2470 7.2932 7.2932 7.8072 7.8072 12.7527 12.7527 13.1095 13.1095 13.1133 13.1133 19.8240 19.8240 19.8242 19.8242 20.1232 20.1232 20.5090 20.5090 k = 0.5000 0.5000 0.3587 ( 1352 PWs) bands (ev): -7.2203 -7.2203 -6.7455 -6.7455 -6.7452 -6.7452 -5.3876 -5.3876 -1.4964 -1.4964 -1.2561 -1.2561 -1.2555 -1.2555 5.0244 5.0244 6.6978 6.6978 7.3004 7.3004 7.3154 7.3154 7.3215 7.3215 7.8062 7.8062 12.8227 12.8227 13.1276 13.1276 13.1315 13.1315 19.8150 19.8150 19.8152 19.8152 20.0601 20.0601 20.4750 20.4750 k = 0.5000 0.5000 0.3696 ( 1352 PWs) bands (ev): -7.1619 -7.1619 -6.7227 -6.7227 -6.7224 -6.7224 -5.4449 -5.4449 -1.5331 -1.5331 -1.3224 -1.3224 -1.3218 -1.3218 4.9653 4.9653 6.7908 6.7908 7.3091 7.3091 7.3839 7.3839 7.3896 7.3896 7.8053 7.8053 12.8878 12.8878 13.1452 13.1452 13.1491 13.1491 19.8035 19.8035 19.8037 19.8037 20.0008 20.0008 20.4401 20.4401 k = 0.5000 0.5000 0.3804 ( 1352 PWs) bands (ev): -7.1028 -7.1028 -6.7009 -6.7009 -6.7007 -6.7007 -5.5036 -5.5036 -1.5661 -1.5661 -1.3843 -1.3843 -1.3837 -1.3837 4.9105 4.9105 6.8779 6.8779 7.3169 7.3169 7.4477 7.4477 7.4534 7.4534 7.8043 7.8043 12.9478 12.9478 13.1619 13.1619 13.1659 13.1659 19.7896 19.7896 19.7898 19.7898 19.9455 19.9455 20.4020 20.4020 k = 0.5000 0.5000 0.3913 ( 1352 PWs) bands (ev): -7.0431 -7.0431 -6.6804 -6.6804 -6.6801 -6.6801 -5.5635 -5.5635 -1.5955 -1.5955 -1.4416 -1.4416 -1.4410 -1.4410 4.8599 4.8599 6.9587 6.9587 7.3241 7.3241 7.5064 7.5064 7.5122 7.5122 7.8033 7.8033 13.0027 13.0027 13.1778 13.1778 13.1818 13.1818 19.7737 19.7737 19.7739 19.7739 19.8945 19.8945 20.3685 20.3685 k = 0.5000 0.5000 0.4022 ( 1352 PWs) bands (ev): -6.9830 -6.9830 -6.6613 -6.6613 -6.6610 -6.6610 -5.6241 -5.6241 -1.6215 -1.6215 -1.4941 -1.4941 -1.4935 -1.4935 4.8139 4.8139 7.0329 7.0329 7.3309 7.3309 7.5600 7.5600 7.5659 7.5659 7.8023 7.8023 13.0523 13.0523 13.1926 13.1926 13.1967 13.1967 19.7562 19.7562 19.7565 19.7565 19.8478 19.8478 20.3405 20.3405 k = 0.5000 0.5000 0.4130 ( 1352 PWs) bands (ev): -6.9229 -6.9229 -6.6437 -6.6437 -6.6434 -6.6434 -5.6850 -5.6850 -1.6442 -1.6442 -1.5416 -1.5416 -1.5411 -1.5411 4.7724 4.7724 7.1002 7.1002 7.3370 7.3370 7.6084 7.6084 7.6144 7.6144 7.8013 7.8013 13.0967 13.0967 13.2063 13.2063 13.2104 13.2104 19.7379 19.7379 19.7382 19.7382 19.8057 19.8057 20.3176 20.3176 k = 0.5000 0.5000 0.4239 ( 1352 PWs) bands (ev): -6.8632 -6.8632 -6.6277 -6.6277 -6.6274 -6.6274 -5.7457 -5.7457 -1.6639 -1.6639 -1.5840 -1.5840 -1.5835 -1.5835 4.7357 4.7357 7.1603 7.1603 7.3426 7.3426 7.6513 7.6513 7.6574 7.6574 7.8005 7.8005 13.1359 13.1359 13.2187 13.2187 13.2229 13.2229 19.7194 19.7194 19.7199 19.7199 19.7683 19.7683 20.2991 20.2991 k = 0.5000 0.5000 0.4348 ( 1352 PWs) bands (ev): -6.8047 -6.8047 -6.6136 -6.6136 -6.6133 -6.6133 -5.8053 -5.8053 -1.6806 -1.6806 -1.6211 -1.6211 -1.6206 -1.6206 4.7036 4.7036 7.2130 7.2130 7.3475 7.3475 7.6887 7.6887 7.6949 7.6949 7.7997 7.7997 13.1697 13.1697 13.2298 13.2298 13.2339 13.2339 19.7017 19.7017 19.7023 19.7023 19.7357 19.7357 20.2845 20.2845 k = 0.5000 0.5000 0.4457 ( 1352 PWs) bands (ev): -6.7481 -6.7481 -6.6014 -6.6014 -6.6011 -6.6011 -5.8630 -5.8630 -1.6945 -1.6945 -1.6527 -1.6527 -1.6522 -1.6522 4.6764 4.6764 7.2580 7.2580 7.3518 7.3518 7.7205 7.7205 7.7268 7.7268 7.7990 7.7990 13.1983 13.1983 13.2393 13.2393 13.2434 13.2434 19.6854 19.6854 19.6861 19.6861 19.7079 19.7079 20.2731 20.2731 k = 0.5000 0.5000 0.4565 ( 1352 PWs) bands (ev): -6.6949 -6.6949 -6.5913 -6.5913 -6.5910 -6.5910 -5.9172 -5.9172 -1.7058 -1.7058 -1.6788 -1.6788 -1.6783 -1.6783 4.6540 4.6540 7.2951 7.2951 7.3553 7.3553 7.7466 7.7466 7.7531 7.7531 7.7984 7.7984 13.2216 13.2216 13.2474 13.2474 13.2514 13.2514 19.6711 19.6711 19.6719 19.6719 19.6852 19.6852 20.2644 20.2644 k = 0.5000 0.5000 0.4674 ( 1344 PWs) bands (ev): -6.6473 -6.6473 -6.5833 -6.5833 -6.5830 -6.5830 -5.9657 -5.9657 -1.7144 -1.7144 -1.6992 -1.6992 -1.6987 -1.6987 4.6366 4.6366 7.3241 7.3241 7.3582 7.3582 7.7668 7.7668 7.7736 7.7736 7.7983 7.7983 13.2396 13.2396 13.2541 13.2541 13.2578 13.2578 19.6596 19.6596 19.6604 19.6604 19.6674 19.6674 20.2578 20.2578 k = 0.5000 0.5000 0.4783 ( 1340 PWs) bands (ev): -6.6083 -6.6083 -6.5775 -6.5775 -6.5772 -6.5772 -6.0053 -6.0053 -1.7205 -1.7205 -1.7138 -1.7138 -1.7133 -1.7133 4.6241 4.6241 7.3450 7.3450 7.3602 7.3602 7.7809 7.7809 7.7883 7.7883 7.7985 7.7985 13.2517 13.2517 13.2595 13.2595 13.2623 13.2623 19.6510 19.6510 19.6518 19.6518 19.6548 19.6548 20.2531 20.2531 k = 0.5000 0.5000 0.4891 ( 1332 PWs) bands (ev): -6.5821 -6.5821 -6.5740 -6.5740 -6.5737 -6.5737 -6.0319 -6.0319 -1.7242 -1.7242 -1.7225 -1.7225 -1.7221 -1.7221 4.6166 4.6166 7.3576 7.3576 7.3614 7.3614 7.7886 7.7886 7.7971 7.7971 7.7994 7.7994 13.2577 13.2577 13.2640 13.2640 13.2651 13.2651 19.6457 19.6457 19.6461 19.6461 19.6476 19.6476 20.2503 20.2503 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -6.5729 -6.5729 -6.5729 -6.5729 -6.5724 -6.5724 -6.0414 -6.0414 -1.7258 -1.7258 -1.7251 -1.7251 -1.7251 -1.7251 4.6141 4.6141 7.3618 7.3618 7.3618 7.3618 7.7908 7.7908 7.8001 7.8001 7.8001 7.8001 13.2593 13.2593 13.2660 13.2660 13.2660 13.2660 19.6440 19.6440 19.6440 19.6440 19.6455 19.6455 20.2493 20.2493 Writing output data file C3N4.save init_run : 0.32s CPU 0.47s WALL ( 1 calls) electrons : 143.04s CPU 144.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 143.03s CPU 144.25s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 354 calls) cegterg : 136.74s CPU 137.77s WALL ( 1058 calls) Called by sum_band: Called by *egterg: h_psi : 48.82s CPU 55.98s WALL ( 19316 calls) s_psi : 3.90s CPU 4.10s WALL ( 19316 calls) g_psi : 0.14s CPU 0.16s WALL ( 17904 calls) cdiaghg : 70.24s CPU 70.89s WALL ( 18258 calls) cegterg:over : 3.51s CPU 3.76s WALL ( 17904 calls) cegterg:upda : 1.06s CPU 1.13s WALL ( 17904 calls) cegterg:last : 0.58s CPU 0.70s WALL ( 2123 calls) Called by h_psi: h_psi:vloc : 43.60s CPU 50.30s WALL ( 19316 calls) h_psi:vnl : 5.20s CPU 5.59s WALL ( 19316 calls) add_vuspsi : 2.33s CPU 2.59s WALL ( 19316 calls) General routines calbec : 2.84s CPU 2.95s WALL ( 19316 calls) fft : 0.03s CPU 0.04s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 41.83s CPU 47.71s WALL ( 1037084 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.01s CPU 0.09s WALL ( 708 calls) Parallel routines fft_scatter : 30.52s CPU 32.65s WALL ( 1037107 calls) PWSCF : 2m35.29s CPU 2m40.46s WALL This run was terminated on: 15:29:29 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. 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