Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:56 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CuBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 24 7 936 682 111 Max 31 25 8 941 702 116 Sum 1085 877 261 33779 25031 4123 bravais-lattice index = 14 lattice parameter (alat) = 7.4476 a.u. unit-cell volume = 524.6506 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.447599 celldm(2)= 1.000000 celldm(3)= 1.270052 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 1.270052 ) 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 0.787370 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 379 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0026385 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0026385 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0026385 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0026385 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0026385 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0026385 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0026385 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026385 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0026385 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0026385 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0026385 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0026385 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0026385 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0026385 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0026385 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026385 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0026385 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0026385 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0026385 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0026385 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0026385 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0026385 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0026385 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026385 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0026385 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0026385 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0026385 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0026385 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0026385 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0026385 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0026385 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026385 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0026385 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0026385 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0026385 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0026385 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0026385 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0026385 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0026385 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026385 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026385 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0026385 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0026385 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0026385 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0026385 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0026385 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0026385 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0026385 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0026385 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0026385 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0026385 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0026385 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0026385 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0026385 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0026385 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0026385 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0026385 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0026385 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0026385 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0026385 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0026385 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0026385 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0026385 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0026385 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026385 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0026385 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0026385 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0026385 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0026385 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0026385 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0026385 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0026385 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026385 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0026385 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0026385 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0026385 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0026385 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0026385 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0026385 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0026385 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026385 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026385 k( 84) = ( 0.4912281 0.4912281 -0.0000000), wk = 0.0026385 k( 85) = ( 0.4824561 0.4824561 -0.0000000), wk = 0.0026385 k( 86) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0026385 k( 87) = ( 0.4649123 0.4649123 -0.0000000), wk = 0.0026385 k( 88) = ( 0.4561404 0.4561403 -0.0000000), wk = 0.0026385 k( 89) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0026385 k( 90) = ( 0.4385965 0.4385965 -0.0000000), wk = 0.0026385 k( 91) = ( 0.4298246 0.4298246 -0.0000000), wk = 0.0026385 k( 92) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0026385 k( 93) = ( 0.4122807 0.4122807 -0.0000000), wk = 0.0026385 k( 94) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0026385 k( 95) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0026385 k( 96) = ( 0.3859649 0.3859649 -0.0000000), wk = 0.0026385 k( 97) = ( 0.3771930 0.3771930 -0.0000000), wk = 0.0026385 k( 98) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0026385 k( 99) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0026385 k( 100) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0026385 k( 101) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0026385 k( 102) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0026385 k( 103) = ( 0.3245614 0.3245614 -0.0000000), wk = 0.0026385 k( 104) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0026385 k( 105) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0026385 k( 106) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0026385 k( 107) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0026385 k( 108) = ( 0.2807018 0.2807017 -0.0000000), wk = 0.0026385 k( 109) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0026385 k( 110) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0026385 k( 111) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0026385 k( 112) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0026385 k( 113) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0026385 k( 114) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0026385 k( 115) = ( 0.2192983 0.2192982 -0.0000000), wk = 0.0026385 k( 116) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0026385 k( 117) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0026385 k( 118) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0026385 k( 119) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0026385 k( 120) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0026385 k( 121) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0026385 k( 122) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0026385 k( 123) = ( 0.1491228 0.1491228 -0.0000000), wk = 0.0026385 k( 124) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0026385 k( 125) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0026385 k( 126) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0026385 k( 127) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0026385 k( 128) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0026385 k( 129) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0026385 k( 130) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0026385 k( 131) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0026385 k( 132) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0026385 k( 133) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0026385 k( 134) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0026385 k( 135) = ( 0.0438597 0.0438596 -0.0000000), wk = 0.0026385 k( 136) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0026385 k( 137) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0026385 k( 138) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0026385 k( 139) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0026385 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 142) = ( 0.0000000 0.0000000 0.0123027), wk = 0.0026385 k( 143) = ( 0.0000000 0.0000000 0.0246053), wk = 0.0026385 k( 144) = ( 0.0000000 0.0000000 0.0369080), wk = 0.0026385 k( 145) = ( 0.0000000 0.0000000 0.0492106), wk = 0.0026385 k( 146) = ( 0.0000000 0.0000000 0.0615133), wk = 0.0026385 k( 147) = ( 0.0000000 0.0000000 0.0738159), wk = 0.0026385 k( 148) = ( 0.0000000 0.0000000 0.0861186), wk = 0.0026385 k( 149) = ( 0.0000000 0.0000000 0.0984212), wk = 0.0026385 k( 150) = ( 0.0000000 0.0000000 0.1107239), wk = 0.0026385 k( 151) = ( 0.0000000 0.0000000 0.1230265), wk = 0.0026385 k( 152) = ( 0.0000000 0.0000000 0.1353292), wk = 0.0026385 k( 153) = ( 0.0000000 0.0000000 0.1476318), wk = 0.0026385 k( 154) = ( 0.0000000 0.0000000 0.1599345), wk = 0.0026385 k( 155) = ( 0.0000000 0.0000000 0.1722371), wk = 0.0026385 k( 156) = ( 0.0000000 0.0000000 0.1845398), wk = 0.0026385 k( 157) = ( 0.0000000 0.0000000 0.1968424), wk = 0.0026385 k( 158) = ( 0.0000000 0.0000000 0.2091451), wk = 0.0026385 k( 159) = ( 0.0000000 0.0000000 0.2214477), wk = 0.0026385 k( 160) = ( 0.0000000 0.0000000 0.2337504), wk = 0.0026385 k( 161) = ( 0.0000000 0.0000000 0.2460530), wk = 0.0026385 k( 162) = ( 0.0000000 0.0000000 0.2583557), wk = 0.0026385 k( 163) = ( 0.0000000 0.0000000 0.2706583), wk = 0.0026385 k( 164) = ( 0.0000000 0.0000000 0.2829610), wk = 0.0026385 k( 165) = ( 0.0000000 0.0000000 0.2952636), wk = 0.0026385 k( 166) = ( 0.0000000 0.0000000 0.3075663), wk = 0.0026385 k( 167) = ( 0.0000000 0.0000000 0.3198689), wk = 0.0026385 k( 168) = ( 0.0000000 0.0000000 0.3321716), wk = 0.0026385 k( 169) = ( 0.0000000 0.0000000 0.3444742), wk = 0.0026385 k( 170) = ( 0.0000000 0.0000000 0.3567769), wk = 0.0026385 k( 171) = ( 0.0000000 0.0000000 0.3690795), wk = 0.0026385 k( 172) = ( 0.0000000 0.0000000 0.3813822), wk = 0.0026385 k( 173) = ( 0.0000000 0.0000000 0.3936848), wk = 0.0026385 k( 174) = ( 0.0000000 0.0000000 0.3936848), wk = 0.0026385 k( 175) = ( 0.0000000 0.0125000 0.3936848), wk = 0.0026385 k( 176) = ( 0.0000000 0.0250000 0.3936848), wk = 0.0026385 k( 177) = ( 0.0000000 0.0375000 0.3936848), wk = 0.0026385 k( 178) = ( 0.0000000 0.0500000 0.3936848), wk = 0.0026385 k( 179) = ( 0.0000000 0.0625000 0.3936848), wk = 0.0026385 k( 180) = ( 0.0000000 0.0750000 0.3936848), wk = 0.0026385 k( 181) = ( 0.0000000 0.0875000 0.3936848), wk = 0.0026385 k( 182) = ( 0.0000000 0.1000000 0.3936848), wk = 0.0026385 k( 183) = ( 0.0000000 0.1125000 0.3936848), wk = 0.0026385 k( 184) = ( 0.0000000 0.1250000 0.3936848), wk = 0.0026385 k( 185) = ( 0.0000000 0.1375000 0.3936848), wk = 0.0026385 k( 186) = ( 0.0000000 0.1500000 0.3936848), wk = 0.0026385 k( 187) = ( 0.0000000 0.1625000 0.3936848), wk = 0.0026385 k( 188) = ( 0.0000000 0.1750000 0.3936848), wk = 0.0026385 k( 189) = ( 0.0000000 0.1875000 0.3936848), wk = 0.0026385 k( 190) = ( 0.0000000 0.2000000 0.3936848), wk = 0.0026385 k( 191) = ( 0.0000000 0.2125000 0.3936848), wk = 0.0026385 k( 192) = ( 0.0000000 0.2250000 0.3936848), wk = 0.0026385 k( 193) = ( 0.0000000 0.2375000 0.3936848), wk = 0.0026385 k( 194) = ( 0.0000000 0.2500000 0.3936848), wk = 0.0026385 k( 195) = ( 0.0000000 0.2625000 0.3936848), wk = 0.0026385 k( 196) = ( 0.0000000 0.2750000 0.3936848), wk = 0.0026385 k( 197) = ( 0.0000000 0.2875000 0.3936848), wk = 0.0026385 k( 198) = ( 0.0000000 0.3000000 0.3936848), wk = 0.0026385 k( 199) = ( 0.0000000 0.3125000 0.3936848), wk = 0.0026385 k( 200) = ( 0.0000000 0.3250000 0.3936848), wk = 0.0026385 k( 201) = ( 0.0000000 0.3375000 0.3936848), wk = 0.0026385 k( 202) = ( 0.0000000 0.3500000 0.3936848), wk = 0.0026385 k( 203) = ( 0.0000000 0.3625000 0.3936848), wk = 0.0026385 k( 204) = ( 0.0000000 0.3750000 0.3936848), wk = 0.0026385 k( 205) = ( 0.0000000 0.3875000 0.3936848), wk = 0.0026385 k( 206) = ( 0.0000000 0.4000000 0.3936848), wk = 0.0026385 k( 207) = ( 0.0000000 0.4125000 0.3936848), wk = 0.0026385 k( 208) = ( 0.0000000 0.4250000 0.3936848), wk = 0.0026385 k( 209) = ( 0.0000000 0.4375000 0.3936848), wk = 0.0026385 k( 210) = ( 0.0000000 0.4500000 0.3936848), wk = 0.0026385 k( 211) = ( 0.0000000 0.4625000 0.3936848), wk = 0.0026385 k( 212) = ( 0.0000000 0.4750000 0.3936848), wk = 0.0026385 k( 213) = ( 0.0000000 0.4875000 0.3936848), wk = 0.0026385 k( 214) = ( 0.0000000 0.5000000 0.3936848), wk = 0.0026385 k( 215) = ( 0.0000000 0.5000000 0.3936848), wk = 0.0026385 k( 216) = ( 0.0125000 0.5000000 0.3936848), wk = 0.0026385 k( 217) = ( 0.0250000 0.5000000 0.3936848), wk = 0.0026385 k( 218) = ( 0.0375000 0.5000000 0.3936848), wk = 0.0026385 k( 219) = ( 0.0500000 0.5000000 0.3936848), wk = 0.0026385 k( 220) = ( 0.0625000 0.5000000 0.3936848), wk = 0.0026385 k( 221) = ( 0.0750000 0.5000000 0.3936848), wk = 0.0026385 k( 222) = ( 0.0875000 0.5000000 0.3936848), wk = 0.0026385 k( 223) = ( 0.1000000 0.5000000 0.3936848), wk = 0.0026385 k( 224) = ( 0.1125000 0.5000000 0.3936848), wk = 0.0026385 k( 225) = ( 0.1250000 0.5000000 0.3936848), wk = 0.0026385 k( 226) = ( 0.1375000 0.5000000 0.3936848), wk = 0.0026385 k( 227) = ( 0.1500000 0.5000000 0.3936848), wk = 0.0026385 k( 228) = ( 0.1625000 0.5000000 0.3936848), wk = 0.0026385 k( 229) = ( 0.1750000 0.5000000 0.3936848), wk = 0.0026385 k( 230) = ( 0.1875000 0.5000000 0.3936848), wk = 0.0026385 k( 231) = ( 0.2000000 0.5000000 0.3936848), wk = 0.0026385 k( 232) = ( 0.2125000 0.5000000 0.3936848), wk = 0.0026385 k( 233) = ( 0.2250000 0.5000000 0.3936848), wk = 0.0026385 k( 234) = ( 0.2375000 0.5000000 0.3936848), wk = 0.0026385 k( 235) = ( 0.2500000 0.5000000 0.3936848), wk = 0.0026385 k( 236) = ( 0.2625000 0.5000000 0.3936848), wk = 0.0026385 k( 237) = ( 0.2750000 0.5000000 0.3936848), wk = 0.0026385 k( 238) = ( 0.2875000 0.5000000 0.3936848), wk = 0.0026385 k( 239) = ( 0.3000000 0.5000000 0.3936848), wk = 0.0026385 k( 240) = ( 0.3125000 0.5000000 0.3936848), wk = 0.0026385 k( 241) = ( 0.3250000 0.5000000 0.3936848), wk = 0.0026385 k( 242) = ( 0.3375000 0.5000000 0.3936848), wk = 0.0026385 k( 243) = ( 0.3500000 0.5000000 0.3936848), wk = 0.0026385 k( 244) = ( 0.3625000 0.5000000 0.3936848), wk = 0.0026385 k( 245) = ( 0.3750000 0.5000000 0.3936848), wk = 0.0026385 k( 246) = ( 0.3875000 0.5000000 0.3936848), wk = 0.0026385 k( 247) = ( 0.4000000 0.5000000 0.3936848), wk = 0.0026385 k( 248) = ( 0.4125000 0.5000000 0.3936848), wk = 0.0026385 k( 249) = ( 0.4250000 0.5000000 0.3936848), wk = 0.0026385 k( 250) = ( 0.4375000 0.5000000 0.3936848), wk = 0.0026385 k( 251) = ( 0.4500000 0.5000000 0.3936848), wk = 0.0026385 k( 252) = ( 0.4625000 0.5000000 0.3936848), wk = 0.0026385 k( 253) = ( 0.4750000 0.5000000 0.3936848), wk = 0.0026385 k( 254) = ( 0.4875000 0.5000000 0.3936848), wk = 0.0026385 k( 255) = ( 0.5000000 0.5000000 0.3936848), wk = 0.0026385 k( 256) = ( 0.5000000 0.5000000 0.3936848), wk = 0.0026385 k( 257) = ( 0.4912281 0.4912281 0.3936848), wk = 0.0026385 k( 258) = ( 0.4824561 0.4824561 0.3936848), wk = 0.0026385 k( 259) = ( 0.4736842 0.4736842 0.3936848), wk = 0.0026385 k( 260) = ( 0.4649123 0.4649123 0.3936848), wk = 0.0026385 k( 261) = ( 0.4561404 0.4561403 0.3936848), wk = 0.0026385 k( 262) = ( 0.4473684 0.4473684 0.3936848), wk = 0.0026385 k( 263) = ( 0.4385965 0.4385965 0.3936848), wk = 0.0026385 k( 264) = ( 0.4298246 0.4298246 0.3936848), wk = 0.0026385 k( 265) = ( 0.4210526 0.4210526 0.3936848), wk = 0.0026385 k( 266) = ( 0.4122807 0.4122807 0.3936848), wk = 0.0026385 k( 267) = ( 0.4035088 0.4035088 0.3936848), wk = 0.0026385 k( 268) = ( 0.3947368 0.3947368 0.3936848), wk = 0.0026385 k( 269) = ( 0.3859649 0.3859649 0.3936848), wk = 0.0026385 k( 270) = ( 0.3771930 0.3771930 0.3936848), wk = 0.0026385 k( 271) = ( 0.3684211 0.3684210 0.3936848), wk = 0.0026385 k( 272) = ( 0.3596491 0.3596491 0.3936848), wk = 0.0026385 k( 273) = ( 0.3508772 0.3508772 0.3936848), wk = 0.0026385 k( 274) = ( 0.3421053 0.3421053 0.3936848), wk = 0.0026385 k( 275) = ( 0.3333333 0.3333333 0.3936848), wk = 0.0026385 k( 276) = ( 0.3245614 0.3245614 0.3936848), wk = 0.0026385 k( 277) = ( 0.3157895 0.3157895 0.3936848), wk = 0.0026385 k( 278) = ( 0.3070175 0.3070175 0.3936848), wk = 0.0026385 k( 279) = ( 0.2982456 0.2982456 0.3936848), wk = 0.0026385 k( 280) = ( 0.2894737 0.2894737 0.3936848), wk = 0.0026385 k( 281) = ( 0.2807018 0.2807017 0.3936848), wk = 0.0026385 k( 282) = ( 0.2719298 0.2719298 0.3936848), wk = 0.0026385 k( 283) = ( 0.2631579 0.2631579 0.3936848), wk = 0.0026385 k( 284) = ( 0.2543860 0.2543860 0.3936848), wk = 0.0026385 k( 285) = ( 0.2456140 0.2456140 0.3936848), wk = 0.0026385 k( 286) = ( 0.2368421 0.2368421 0.3936848), wk = 0.0026385 k( 287) = ( 0.2280702 0.2280702 0.3936848), wk = 0.0026385 k( 288) = ( 0.2192983 0.2192982 0.3936848), wk = 0.0026385 k( 289) = ( 0.2105263 0.2105263 0.3936848), wk = 0.0026385 k( 290) = ( 0.2017544 0.2017544 0.3936848), wk = 0.0026385 k( 291) = ( 0.1929825 0.1929825 0.3936848), wk = 0.0026385 k( 292) = ( 0.1842105 0.1842105 0.3936848), wk = 0.0026385 k( 293) = ( 0.1754386 0.1754386 0.3936848), wk = 0.0026385 k( 294) = ( 0.1666667 0.1666667 0.3936848), wk = 0.0026385 k( 295) = ( 0.1578947 0.1578947 0.3936848), wk = 0.0026385 k( 296) = ( 0.1491228 0.1491228 0.3936848), wk = 0.0026385 k( 297) = ( 0.1403509 0.1403509 0.3936848), wk = 0.0026385 k( 298) = ( 0.1315790 0.1315790 0.3936848), wk = 0.0026385 k( 299) = ( 0.1228070 0.1228070 0.3936848), wk = 0.0026385 k( 300) = ( 0.1140351 0.1140351 0.3936848), wk = 0.0026385 k( 301) = ( 0.1052632 0.1052632 0.3936848), wk = 0.0026385 k( 302) = ( 0.0964912 0.0964912 0.3936848), wk = 0.0026385 k( 303) = ( 0.0877193 0.0877193 0.3936848), wk = 0.0026385 k( 304) = ( 0.0789474 0.0789474 0.3936848), wk = 0.0026385 k( 305) = ( 0.0701754 0.0701754 0.3936848), wk = 0.0026385 k( 306) = ( 0.0614035 0.0614035 0.3936848), wk = 0.0026385 k( 307) = ( 0.0526316 0.0526316 0.3936848), wk = 0.0026385 k( 308) = ( 0.0438597 0.0438596 0.3936848), wk = 0.0026385 k( 309) = ( 0.0350877 0.0350877 0.3936848), wk = 0.0026385 k( 310) = ( 0.0263158 0.0263158 0.3936848), wk = 0.0026385 k( 311) = ( 0.0175439 0.0175439 0.3936848), wk = 0.0026385 k( 312) = ( 0.0087719 0.0087719 0.3936848), wk = 0.0026385 k( 313) = ( 0.0000000 0.0000000 0.3936848), wk = 0.0026385 k( 314) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026385 k( 315) = ( 0.0000000 0.5000000 0.0123027), wk = 0.0026385 k( 316) = ( 0.0000000 0.5000000 0.0246053), wk = 0.0026385 k( 317) = ( 0.0000000 0.5000000 0.0369080), wk = 0.0026385 k( 318) = ( 0.0000000 0.5000000 0.0492106), wk = 0.0026385 k( 319) = ( 0.0000000 0.5000000 0.0615133), wk = 0.0026385 k( 320) = ( 0.0000000 0.5000000 0.0738159), wk = 0.0026385 k( 321) = ( 0.0000000 0.5000000 0.0861186), wk = 0.0026385 k( 322) = ( 0.0000000 0.5000000 0.0984212), wk = 0.0026385 k( 323) = ( 0.0000000 0.5000000 0.1107239), wk = 0.0026385 k( 324) = ( 0.0000000 0.5000000 0.1230265), wk = 0.0026385 k( 325) = ( 0.0000000 0.5000000 0.1353292), wk = 0.0026385 k( 326) = ( 0.0000000 0.5000000 0.1476318), wk = 0.0026385 k( 327) = ( 0.0000000 0.5000000 0.1599345), wk = 0.0026385 k( 328) = ( 0.0000000 0.5000000 0.1722371), wk = 0.0026385 k( 329) = ( 0.0000000 0.5000000 0.1845398), wk = 0.0026385 k( 330) = ( 0.0000000 0.5000000 0.1968424), wk = 0.0026385 k( 331) = ( 0.0000000 0.5000000 0.2091451), wk = 0.0026385 k( 332) = ( 0.0000000 0.5000000 0.2214477), wk = 0.0026385 k( 333) = ( 0.0000000 0.5000000 0.2337504), wk = 0.0026385 k( 334) = ( 0.0000000 0.5000000 0.2460530), wk = 0.0026385 k( 335) = ( 0.0000000 0.5000000 0.2583557), wk = 0.0026385 k( 336) = ( 0.0000000 0.5000000 0.2706583), wk = 0.0026385 k( 337) = ( 0.0000000 0.5000000 0.2829610), wk = 0.0026385 k( 338) = ( 0.0000000 0.5000000 0.2952636), wk = 0.0026385 k( 339) = ( 0.0000000 0.5000000 0.3075663), wk = 0.0026385 k( 340) = ( 0.0000000 0.5000000 0.3198689), wk = 0.0026385 k( 341) = ( 0.0000000 0.5000000 0.3321716), wk = 0.0026385 k( 342) = ( 0.0000000 0.5000000 0.3444742), wk = 0.0026385 k( 343) = ( 0.0000000 0.5000000 0.3567769), wk = 0.0026385 k( 344) = ( 0.0000000 0.5000000 0.3690795), wk = 0.0026385 k( 345) = ( 0.0000000 0.5000000 0.3813822), wk = 0.0026385 k( 346) = ( 0.0000000 0.5000000 0.3936848), wk = 0.0026385 k( 347) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026385 k( 348) = ( 0.5000000 0.5000000 0.0123027), wk = 0.0026385 k( 349) = ( 0.5000000 0.5000000 0.0246053), wk = 0.0026385 k( 350) = ( 0.5000000 0.5000000 0.0369080), wk = 0.0026385 k( 351) = ( 0.5000000 0.5000000 0.0492106), wk = 0.0026385 k( 352) = ( 0.5000000 0.5000000 0.0615133), wk = 0.0026385 k( 353) = ( 0.5000000 0.5000000 0.0738159), wk = 0.0026385 k( 354) = ( 0.5000000 0.5000000 0.0861186), wk = 0.0026385 k( 355) = ( 0.5000000 0.5000000 0.0984212), wk = 0.0026385 k( 356) = ( 0.5000000 0.5000000 0.1107239), wk = 0.0026385 k( 357) = ( 0.5000000 0.5000000 0.1230265), wk = 0.0026385 k( 358) = ( 0.5000000 0.5000000 0.1353292), wk = 0.0026385 k( 359) = ( 0.5000000 0.5000000 0.1476318), wk = 0.0026385 k( 360) = ( 0.5000000 0.5000000 0.1599345), wk = 0.0026385 k( 361) = ( 0.5000000 0.5000000 0.1722371), wk = 0.0026385 k( 362) = ( 0.5000000 0.5000000 0.1845398), wk = 0.0026385 k( 363) = ( 0.5000000 0.5000000 0.1968424), wk = 0.0026385 k( 364) = ( 0.5000000 0.5000000 0.2091451), wk = 0.0026385 k( 365) = ( 0.5000000 0.5000000 0.2214477), wk = 0.0026385 k( 366) = ( 0.5000000 0.5000000 0.2337504), wk = 0.0026385 k( 367) = ( 0.5000000 0.5000000 0.2460530), wk = 0.0026385 k( 368) = ( 0.5000000 0.5000000 0.2583557), wk = 0.0026385 k( 369) = ( 0.5000000 0.5000000 0.2706583), wk = 0.0026385 k( 370) = ( 0.5000000 0.5000000 0.2829610), wk = 0.0026385 k( 371) = ( 0.5000000 0.5000000 0.2952636), wk = 0.0026385 k( 372) = ( 0.5000000 0.5000000 0.3075663), wk = 0.0026385 k( 373) = ( 0.5000000 0.5000000 0.3198689), wk = 0.0026385 k( 374) = ( 0.5000000 0.5000000 0.3321716), wk = 0.0026385 k( 375) = ( 0.5000000 0.5000000 0.3444742), wk = 0.0026385 k( 376) = ( 0.5000000 0.5000000 0.3567769), wk = 0.0026385 k( 377) = ( 0.5000000 0.5000000 0.3690795), wk = 0.0026385 k( 378) = ( 0.5000000 0.5000000 0.3813822), wk = 0.0026385 k( 379) = ( 0.5000000 0.5000000 0.3936848), wk = 0.0026385 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0026385 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0026385 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0026385 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0026385 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0026385 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0026385 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0026385 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026385 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0026385 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0026385 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0026385 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0026385 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0026385 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0026385 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0026385 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026385 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0026385 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0026385 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0026385 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0026385 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0026385 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0026385 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0026385 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0026385 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0026385 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0026385 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0026385 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0026385 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0026385 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0026385 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0026385 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026385 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0026385 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0026385 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0026385 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0026385 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0026385 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0026385 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0026385 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026385 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026385 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0026385 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0026385 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0026385 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0026385 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0026385 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0026385 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0026385 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0026385 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0026385 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0026385 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0026385 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0026385 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0026385 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0026385 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0026385 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0026385 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0026385 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0026385 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0026385 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0026385 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0026385 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0026385 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0026385 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026385 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0026385 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0026385 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0026385 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0026385 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0026385 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0026385 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0026385 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0026385 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0026385 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0026385 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0026385 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0026385 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0026385 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0026385 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0026385 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026385 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026385 k( 84) = ( 0.4912281 0.4912281 0.0000000), wk = 0.0026385 k( 85) = ( 0.4824561 0.4824561 0.0000000), wk = 0.0026385 k( 86) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0026385 k( 87) = ( 0.4649123 0.4649123 -0.0000000), wk = 0.0026385 k( 88) = ( 0.4561404 0.4561404 0.0000000), wk = 0.0026385 k( 89) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0026385 k( 90) = ( 0.4385965 0.4385965 0.0000000), wk = 0.0026385 k( 91) = ( 0.4298246 0.4298246 0.0000000), wk = 0.0026385 k( 92) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0026385 k( 93) = ( 0.4122807 0.4122807 0.0000000), wk = 0.0026385 k( 94) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0026385 k( 95) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0026385 k( 96) = ( 0.3859649 0.3859649 -0.0000000), wk = 0.0026385 k( 97) = ( 0.3771930 0.3771930 0.0000000), wk = 0.0026385 k( 98) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0026385 k( 99) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0026385 k( 100) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0026385 k( 101) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0026385 k( 102) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0026385 k( 103) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0026385 k( 104) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0026385 k( 105) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0026385 k( 106) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0026385 k( 107) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0026385 k( 108) = ( 0.2807018 0.2807018 -0.0000000), wk = 0.0026385 k( 109) = ( 0.2719298 0.2719298 0.0000000), wk = 0.0026385 k( 110) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0026385 k( 111) = ( 0.2543860 0.2543860 0.0000000), wk = 0.0026385 k( 112) = ( 0.2456140 0.2456140 0.0000000), wk = 0.0026385 k( 113) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0026385 k( 114) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0026385 k( 115) = ( 0.2192983 0.2192983 -0.0000000), wk = 0.0026385 k( 116) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0026385 k( 117) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0026385 k( 118) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0026385 k( 119) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0026385 k( 120) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0026385 k( 121) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0026385 k( 122) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0026385 k( 123) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0026385 k( 124) = ( 0.1403509 0.1403509 0.0000000), wk = 0.0026385 k( 125) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0026385 k( 126) = ( 0.1228070 0.1228070 0.0000000), wk = 0.0026385 k( 127) = ( 0.1140351 0.1140351 0.0000000), wk = 0.0026385 k( 128) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0026385 k( 129) = ( 0.0964912 0.0964912 0.0000000), wk = 0.0026385 k( 130) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0026385 k( 131) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0026385 k( 132) = ( 0.0701754 0.0701754 0.0000000), wk = 0.0026385 k( 133) = ( 0.0614035 0.0614035 0.0000000), wk = 0.0026385 k( 134) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0026385 k( 135) = ( 0.0438597 0.0438597 0.0000000), wk = 0.0026385 k( 136) = ( 0.0350877 0.0350877 0.0000000), wk = 0.0026385 k( 137) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0026385 k( 138) = ( 0.0175439 0.0175439 0.0000000), wk = 0.0026385 k( 139) = ( 0.0087719 0.0087719 0.0000000), wk = 0.0026385 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026385 k( 142) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0026385 k( 143) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0026385 k( 144) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0026385 k( 145) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0026385 k( 146) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0026385 k( 147) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0026385 k( 148) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0026385 k( 149) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026385 k( 150) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0026385 k( 151) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0026385 k( 152) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0026385 k( 153) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0026385 k( 154) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0026385 k( 155) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0026385 k( 156) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0026385 k( 157) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026385 k( 158) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0026385 k( 159) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0026385 k( 160) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0026385 k( 161) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0026385 k( 162) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0026385 k( 163) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0026385 k( 164) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0026385 k( 165) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026385 k( 166) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0026385 k( 167) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0026385 k( 168) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0026385 k( 169) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0026385 k( 170) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0026385 k( 171) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0026385 k( 172) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0026385 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026385 k( 174) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026385 k( 175) = ( 0.0000000 0.0125000 0.5000000), wk = 0.0026385 k( 176) = ( 0.0000000 0.0250000 0.5000000), wk = 0.0026385 k( 177) = ( 0.0000000 0.0375000 0.5000000), wk = 0.0026385 k( 178) = ( 0.0000000 0.0500000 0.5000000), wk = 0.0026385 k( 179) = ( 0.0000000 0.0625000 0.5000000), wk = 0.0026385 k( 180) = ( 0.0000000 0.0750000 0.5000000), wk = 0.0026385 k( 181) = ( 0.0000000 0.0875000 0.5000000), wk = 0.0026385 k( 182) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0026385 k( 183) = ( 0.0000000 0.1125000 0.5000000), wk = 0.0026385 k( 184) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0026385 k( 185) = ( 0.0000000 0.1375000 0.5000000), wk = 0.0026385 k( 186) = ( 0.0000000 0.1500000 0.5000000), wk = 0.0026385 k( 187) = ( 0.0000000 0.1625000 0.5000000), wk = 0.0026385 k( 188) = ( 0.0000000 0.1750000 0.5000000), wk = 0.0026385 k( 189) = ( 0.0000000 0.1875000 0.5000000), wk = 0.0026385 k( 190) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0026385 k( 191) = ( 0.0000000 0.2125000 0.5000000), wk = 0.0026385 k( 192) = ( 0.0000000 0.2250000 0.5000000), wk = 0.0026385 k( 193) = ( 0.0000000 0.2375000 0.5000000), wk = 0.0026385 k( 194) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0026385 k( 195) = ( 0.0000000 0.2625000 0.5000000), wk = 0.0026385 k( 196) = ( 0.0000000 0.2750000 0.5000000), wk = 0.0026385 k( 197) = ( 0.0000000 0.2875000 0.5000000), wk = 0.0026385 k( 198) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0026385 k( 199) = ( 0.0000000 0.3125000 0.5000000), wk = 0.0026385 k( 200) = ( 0.0000000 0.3250000 0.5000000), wk = 0.0026385 k( 201) = ( 0.0000000 0.3375000 0.5000000), wk = 0.0026385 k( 202) = ( 0.0000000 0.3500000 0.5000000), wk = 0.0026385 k( 203) = ( 0.0000000 0.3625000 0.5000000), wk = 0.0026385 k( 204) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0026385 k( 205) = ( 0.0000000 0.3875000 0.5000000), wk = 0.0026385 k( 206) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0026385 k( 207) = ( 0.0000000 0.4125000 0.5000000), wk = 0.0026385 k( 208) = ( 0.0000000 0.4250000 0.5000000), wk = 0.0026385 k( 209) = ( 0.0000000 0.4375000 0.5000000), wk = 0.0026385 k( 210) = ( 0.0000000 0.4500000 0.5000000), wk = 0.0026385 k( 211) = ( 0.0000000 0.4625000 0.5000000), wk = 0.0026385 k( 212) = ( 0.0000000 0.4750000 0.5000000), wk = 0.0026385 k( 213) = ( 0.0000000 0.4875000 0.5000000), wk = 0.0026385 k( 214) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026385 k( 215) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026385 k( 216) = ( 0.0125000 0.5000000 0.5000000), wk = 0.0026385 k( 217) = ( 0.0250000 0.5000000 0.5000000), wk = 0.0026385 k( 218) = ( 0.0375000 0.5000000 0.5000000), wk = 0.0026385 k( 219) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0026385 k( 220) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0026385 k( 221) = ( 0.0750000 0.5000000 0.5000000), wk = 0.0026385 k( 222) = ( 0.0875000 0.5000000 0.5000000), wk = 0.0026385 k( 223) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0026385 k( 224) = ( 0.1125000 0.5000000 0.5000000), wk = 0.0026385 k( 225) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0026385 k( 226) = ( 0.1375000 0.5000000 0.5000000), wk = 0.0026385 k( 227) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0026385 k( 228) = ( 0.1625000 0.5000000 0.5000000), wk = 0.0026385 k( 229) = ( 0.1750000 0.5000000 0.5000000), wk = 0.0026385 k( 230) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0026385 k( 231) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0026385 k( 232) = ( 0.2125000 0.5000000 0.5000000), wk = 0.0026385 k( 233) = ( 0.2250000 0.5000000 0.5000000), wk = 0.0026385 k( 234) = ( 0.2375000 0.5000000 0.5000000), wk = 0.0026385 k( 235) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0026385 k( 236) = ( 0.2625000 0.5000000 0.5000000), wk = 0.0026385 k( 237) = ( 0.2750000 0.5000000 0.5000000), wk = 0.0026385 k( 238) = ( 0.2875000 0.5000000 0.5000000), wk = 0.0026385 k( 239) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0026385 k( 240) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0026385 k( 241) = ( 0.3250000 0.5000000 0.5000000), wk = 0.0026385 k( 242) = ( 0.3375000 0.5000000 0.5000000), wk = 0.0026385 k( 243) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0026385 k( 244) = ( 0.3625000 0.5000000 0.5000000), wk = 0.0026385 k( 245) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0026385 k( 246) = ( 0.3875000 0.5000000 0.5000000), wk = 0.0026385 k( 247) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0026385 k( 248) = ( 0.4125000 0.5000000 0.5000000), wk = 0.0026385 k( 249) = ( 0.4250000 0.5000000 0.5000000), wk = 0.0026385 k( 250) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0026385 k( 251) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0026385 k( 252) = ( 0.4625000 0.5000000 0.5000000), wk = 0.0026385 k( 253) = ( 0.4750000 0.5000000 0.5000000), wk = 0.0026385 k( 254) = ( 0.4875000 0.5000000 0.5000000), wk = 0.0026385 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026385 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026385 k( 257) = ( 0.4912281 0.4912281 0.5000000), wk = 0.0026385 k( 258) = ( 0.4824561 0.4824561 0.5000000), wk = 0.0026385 k( 259) = ( 0.4736842 0.4736842 0.5000000), wk = 0.0026385 k( 260) = ( 0.4649123 0.4649123 0.5000000), wk = 0.0026385 k( 261) = ( 0.4561404 0.4561404 0.5000000), wk = 0.0026385 k( 262) = ( 0.4473684 0.4473684 0.5000000), wk = 0.0026385 k( 263) = ( 0.4385965 0.4385965 0.5000000), wk = 0.0026385 k( 264) = ( 0.4298246 0.4298246 0.5000000), wk = 0.0026385 k( 265) = ( 0.4210526 0.4210526 0.5000000), wk = 0.0026385 k( 266) = ( 0.4122807 0.4122807 0.5000000), wk = 0.0026385 k( 267) = ( 0.4035088 0.4035088 0.5000000), wk = 0.0026385 k( 268) = ( 0.3947368 0.3947368 0.5000000), wk = 0.0026385 k( 269) = ( 0.3859649 0.3859649 0.5000000), wk = 0.0026385 k( 270) = ( 0.3771930 0.3771930 0.5000000), wk = 0.0026385 k( 271) = ( 0.3684211 0.3684211 0.5000000), wk = 0.0026385 k( 272) = ( 0.3596491 0.3596491 0.5000000), wk = 0.0026385 k( 273) = ( 0.3508772 0.3508772 0.5000000), wk = 0.0026385 k( 274) = ( 0.3421053 0.3421053 0.5000000), wk = 0.0026385 k( 275) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0026385 k( 276) = ( 0.3245614 0.3245614 0.5000000), wk = 0.0026385 k( 277) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0026385 k( 278) = ( 0.3070175 0.3070175 0.5000000), wk = 0.0026385 k( 279) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0026385 k( 280) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0026385 k( 281) = ( 0.2807018 0.2807018 0.5000000), wk = 0.0026385 k( 282) = ( 0.2719298 0.2719298 0.5000000), wk = 0.0026385 k( 283) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0026385 k( 284) = ( 0.2543860 0.2543860 0.5000000), wk = 0.0026385 k( 285) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0026385 k( 286) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0026385 k( 287) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0026385 k( 288) = ( 0.2192983 0.2192983 0.5000000), wk = 0.0026385 k( 289) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0026385 k( 290) = ( 0.2017544 0.2017544 0.5000000), wk = 0.0026385 k( 291) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0026385 k( 292) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0026385 k( 293) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0026385 k( 294) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0026385 k( 295) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0026385 k( 296) = ( 0.1491228 0.1491228 0.5000000), wk = 0.0026385 k( 297) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0026385 k( 298) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0026385 k( 299) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0026385 k( 300) = ( 0.1140351 0.1140351 0.5000000), wk = 0.0026385 k( 301) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0026385 k( 302) = ( 0.0964912 0.0964912 0.5000000), wk = 0.0026385 k( 303) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0026385 k( 304) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0026385 k( 305) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0026385 k( 306) = ( 0.0614035 0.0614035 0.5000000), wk = 0.0026385 k( 307) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0026385 k( 308) = ( 0.0438597 0.0438597 0.5000000), wk = 0.0026385 k( 309) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0026385 k( 310) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0026385 k( 311) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0026385 k( 312) = ( 0.0087719 0.0087719 0.5000000), wk = 0.0026385 k( 313) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026385 k( 314) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026385 k( 315) = ( 0.0000000 0.5000000 0.0156250), wk = 0.0026385 k( 316) = ( 0.0000000 0.5000000 0.0312500), wk = 0.0026385 k( 317) = ( 0.0000000 0.5000000 0.0468750), wk = 0.0026385 k( 318) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0026385 k( 319) = ( 0.0000000 0.5000000 0.0781250), wk = 0.0026385 k( 320) = ( 0.0000000 0.5000000 0.0937500), wk = 0.0026385 k( 321) = ( 0.0000000 0.5000000 0.1093750), wk = 0.0026385 k( 322) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0026385 k( 323) = ( 0.0000000 0.5000000 0.1406250), wk = 0.0026385 k( 324) = ( 0.0000000 0.5000000 0.1562500), wk = 0.0026385 k( 325) = ( 0.0000000 0.5000000 0.1718750), wk = 0.0026385 k( 326) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0026385 k( 327) = ( 0.0000000 0.5000000 0.2031250), wk = 0.0026385 k( 328) = ( 0.0000000 0.5000000 0.2187500), wk = 0.0026385 k( 329) = ( 0.0000000 0.5000000 0.2343750), wk = 0.0026385 k( 330) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0026385 k( 331) = ( 0.0000000 0.5000000 0.2656250), wk = 0.0026385 k( 332) = ( 0.0000000 0.5000000 0.2812500), wk = 0.0026385 k( 333) = ( 0.0000000 0.5000000 0.2968750), wk = 0.0026385 k( 334) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0026385 k( 335) = ( 0.0000000 0.5000000 0.3281250), wk = 0.0026385 k( 336) = ( 0.0000000 0.5000000 0.3437500), wk = 0.0026385 k( 337) = ( 0.0000000 0.5000000 0.3593750), wk = 0.0026385 k( 338) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0026385 k( 339) = ( 0.0000000 0.5000000 0.3906250), wk = 0.0026385 k( 340) = ( 0.0000000 0.5000000 0.4062500), wk = 0.0026385 k( 341) = ( 0.0000000 0.5000000 0.4218750), wk = 0.0026385 k( 342) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0026385 k( 343) = ( 0.0000000 0.5000000 0.4531250), wk = 0.0026385 k( 344) = ( 0.0000000 0.5000000 0.4687500), wk = 0.0026385 k( 345) = ( 0.0000000 0.5000000 0.4843750), wk = 0.0026385 k( 346) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026385 k( 347) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026385 k( 348) = ( 0.5000000 0.5000000 0.0156250), wk = 0.0026385 k( 349) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0026385 k( 350) = ( 0.5000000 0.5000000 0.0468750), wk = 0.0026385 k( 351) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0026385 k( 352) = ( 0.5000000 0.5000000 0.0781250), wk = 0.0026385 k( 353) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0026385 k( 354) = ( 0.5000000 0.5000000 0.1093750), wk = 0.0026385 k( 355) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0026385 k( 356) = ( 0.5000000 0.5000000 0.1406250), wk = 0.0026385 k( 357) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0026385 k( 358) = ( 0.5000000 0.5000000 0.1718750), wk = 0.0026385 k( 359) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0026385 k( 360) = ( 0.5000000 0.5000000 0.2031250), wk = 0.0026385 k( 361) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0026385 k( 362) = ( 0.5000000 0.5000000 0.2343750), wk = 0.0026385 k( 363) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0026385 k( 364) = ( 0.5000000 0.5000000 0.2656250), wk = 0.0026385 k( 365) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0026385 k( 366) = ( 0.5000000 0.5000000 0.2968750), wk = 0.0026385 k( 367) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0026385 k( 368) = ( 0.5000000 0.5000000 0.3281250), wk = 0.0026385 k( 369) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0026385 k( 370) = ( 0.5000000 0.5000000 0.3593750), wk = 0.0026385 k( 371) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0026385 k( 372) = ( 0.5000000 0.5000000 0.3906250), wk = 0.0026385 k( 373) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0026385 k( 374) = ( 0.5000000 0.5000000 0.4218750), wk = 0.0026385 k( 375) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0026385 k( 376) = ( 0.5000000 0.5000000 0.4531250), wk = 0.0026385 k( 377) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0026385 k( 378) = ( 0.5000000 0.5000000 0.4843750), wk = 0.0026385 k( 379) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026385 Dense grid: 33779 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 25031 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 180, 44) NL pseudopotentials 0.13 Mb ( 90, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 938) G-vector shells 0.00 Mb ( 455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 180, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CuBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.7 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.2 secs Computing kpt #: 16 total cpu time spent up to now is 6.5 secs Computing kpt #: 17 total cpu time spent up to now is 6.7 secs Computing kpt #: 18 total cpu time spent up to now is 7.0 secs Computing kpt #: 19 total cpu time spent up to now is 7.2 secs Computing kpt #: 20 total cpu time spent up to now is 7.5 secs Computing kpt #: 21 total cpu time spent up to now is 7.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.6 secs Computing kpt #: 25 total cpu time spent up to now is 8.9 secs Computing kpt #: 26 total cpu time spent up to now is 9.2 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 10.0 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 10.5 secs Computing kpt #: 32 total cpu time spent up to now is 10.7 secs Computing kpt #: 33 total cpu time spent up to now is 11.0 secs Computing kpt #: 34 total cpu time spent up to now is 11.2 secs Computing kpt #: 35 total cpu time spent up to now is 11.4 secs Computing kpt #: 36 total cpu time spent up to now is 11.7 secs Computing kpt #: 37 total cpu time spent up to now is 11.9 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 12.6 secs Computing kpt #: 41 total cpu time spent up to now is 12.8 secs Computing kpt #: 42 total cpu time spent up to now is 13.0 secs Computing kpt #: 43 total cpu time spent up to now is 13.2 secs Computing kpt #: 44 total cpu time spent up to now is 13.5 secs Computing kpt #: 45 total cpu time spent up to now is 13.7 secs Computing kpt #: 46 total cpu time spent up to now is 13.9 secs Computing kpt #: 47 total cpu time spent up to now is 14.1 secs Computing kpt #: 48 total cpu time spent up to now is 14.4 secs Computing kpt #: 49 total cpu time spent up to now is 14.6 secs Computing kpt #: 50 total cpu time spent up to now is 14.9 secs Computing kpt #: 51 total cpu time spent up to now is 15.1 secs Computing kpt #: 52 total cpu time spent up to now is 15.3 secs Computing kpt #: 53 total cpu time spent up to now is 15.6 secs Computing kpt #: 54 total cpu time spent up to now is 15.8 secs Computing kpt #: 55 total cpu time spent up to now is 16.1 secs Computing kpt #: 56 total cpu time spent up to now is 16.3 secs Computing kpt #: 57 total cpu time spent up to now is 16.6 secs Computing kpt #: 58 total cpu time spent up to now is 16.8 secs Computing kpt #: 59 total cpu time spent up to now is 17.1 secs Computing kpt #: 60 total cpu time spent up to now is 17.3 secs Computing kpt #: 61 total cpu time spent up to now is 17.5 secs Computing kpt #: 62 total cpu time spent up to now is 17.7 secs Computing kpt #: 63 total cpu time spent up to now is 18.0 secs Computing kpt #: 64 total cpu time spent up to now is 18.2 secs Computing kpt #: 65 total cpu time spent up to now is 18.4 secs Computing kpt #: 66 total cpu time spent up to now is 18.6 secs Computing kpt #: 67 total cpu time spent up to now is 18.8 secs Computing kpt #: 68 total cpu time spent up to now is 19.0 secs Computing kpt #: 69 total cpu time spent up to now is 19.2 secs Computing kpt #: 70 total cpu time spent up to now is 19.4 secs Computing kpt #: 71 total cpu time spent up to now is 19.6 secs Computing kpt #: 72 total cpu time spent up to now is 19.8 secs Computing kpt #: 73 total cpu time spent up to now is 20.0 secs Computing kpt #: 74 total cpu time spent up to now is 20.2 secs Computing kpt #: 75 total cpu time spent up to now is 20.4 secs Computing kpt #: 76 total cpu time spent up to now is 20.6 secs Computing kpt #: 77 total cpu time spent up to now is 20.8 secs Computing kpt #: 78 total cpu time spent up to now is 21.0 secs Computing kpt #: 79 total cpu time spent up to now is 21.2 secs Computing kpt #: 80 total cpu time spent up to now is 21.4 secs Computing kpt #: 81 total cpu time spent up to now is 21.6 secs Computing kpt #: 82 total cpu time spent up to now is 21.9 secs Computing kpt #: 83 total cpu time spent up to now is 22.1 secs Computing kpt #: 84 total cpu time spent up to now is 22.3 secs Computing kpt #: 85 total cpu time spent up to now is 22.5 secs Computing kpt #: 86 total cpu time spent up to now is 22.7 secs Computing kpt #: 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26.0 secs Computing kpt #: 103 total cpu time spent up to now is 26.2 secs Computing kpt #: 104 total cpu time spent up to now is 26.5 secs Computing kpt #: 105 total cpu time spent up to now is 26.7 secs Computing kpt #: 106 total cpu time spent up to now is 26.9 secs Computing kpt #: 107 total cpu time spent up to now is 27.2 secs Computing kpt #: 108 total cpu time spent up to now is 27.4 secs Computing kpt #: 109 total cpu time spent up to now is 27.6 secs Computing kpt #: 110 total cpu time spent up to now is 27.9 secs Computing kpt #: 111 total cpu time spent up to now is 28.1 secs Computing kpt #: 112 total cpu time spent up to now is 28.4 secs Computing kpt #: 113 total cpu time spent up to now is 28.8 secs Computing kpt #: 114 total cpu time spent up to now is 29.1 secs Computing kpt #: 115 total cpu time spent up to now is 29.4 secs Computing kpt #: 116 total cpu time spent up to now is 29.6 secs Computing kpt #: 117 total cpu time spent up to now is 29.9 secs Computing kpt #: 118 total cpu time spent up to now is 30.1 secs Computing kpt #: 119 total cpu time spent up to now is 30.4 secs Computing kpt #: 120 total cpu time spent up to now is 30.6 secs Computing kpt #: 121 total cpu time spent up to now is 30.9 secs Computing kpt #: 122 total cpu time spent up to now is 31.1 secs Computing kpt #: 123 total cpu time spent up to now is 31.4 secs Computing kpt #: 124 total cpu time spent up to now is 31.7 secs Computing kpt #: 125 total cpu time spent up to now is 31.9 secs Computing kpt #: 126 total cpu time spent up to now is 32.2 secs Computing kpt #: 127 total cpu time spent up to now is 32.4 secs Computing kpt #: 128 total cpu time spent up to now is 32.7 secs Computing kpt #: 129 total cpu time spent up to now is 33.0 secs Computing kpt #: 130 total cpu time spent up to now is 33.2 secs Computing kpt #: 131 total cpu time spent up to now is 33.5 secs Computing kpt #: 132 total cpu time spent up to now is 33.8 secs Computing kpt #: 133 total cpu time spent up to now is 34.1 secs Computing kpt #: 134 total cpu time spent up to now is 34.4 secs Computing kpt #: 135 total cpu time spent up to now is 34.6 secs Computing kpt #: 136 total cpu time spent up to now is 34.9 secs Computing kpt #: 137 total cpu time spent up to now is 35.2 secs Computing kpt #: 138 total cpu time spent up to now is 35.5 secs Computing kpt #: 139 total cpu time spent up to now is 35.7 secs Computing kpt #: 140 total cpu time spent up to now is 36.0 secs Computing kpt #: 141 total cpu time spent up to now is 36.8 secs Computing kpt #: 142 total cpu time spent up to now is 37.1 secs Computing kpt #: 143 total cpu time spent up to now is 37.4 secs Computing kpt #: 144 total cpu time spent up to now is 37.7 secs Computing kpt #: 145 total cpu time spent up to now is 38.0 secs Computing kpt #: 146 total cpu time spent up to now is 38.3 secs Computing kpt #: 147 total cpu time spent up to now is 38.5 secs Computing kpt #: 148 total cpu time spent up to now is 38.7 secs Computing kpt #: 149 total cpu time spent up to now is 39.0 secs Computing kpt #: 150 total cpu time spent up to now is 39.2 secs Computing kpt #: 151 total cpu time spent up to now is 39.5 secs Computing kpt #: 152 total cpu time spent up to now is 39.8 secs Computing kpt #: 153 total cpu time spent up to now is 40.0 secs Computing kpt #: 154 total cpu time spent up to now is 40.3 secs Computing kpt #: 155 total cpu time spent up to now is 40.5 secs Computing kpt #: 156 total cpu time spent up to now is 40.9 secs Computing kpt #: 157 total cpu time spent up to now is 41.2 secs Computing kpt #: 158 total cpu time spent up to now is 41.4 secs Computing kpt #: 159 total cpu time spent up to now is 41.7 secs Computing kpt #: 160 total cpu time spent up to now is 42.0 secs Computing kpt #: 161 total cpu time spent up to now is 42.2 secs Computing kpt #: 162 total cpu time spent up to now is 42.5 secs Computing kpt #: 163 total cpu time spent up to now is 42.7 secs Computing kpt #: 164 total cpu time spent up to now is 43.0 secs Computing kpt #: 165 total cpu time spent up to now is 43.2 secs Computing kpt #: 166 total cpu time spent up to now is 43.5 secs Computing kpt #: 167 total cpu time spent up to now is 43.7 secs Computing kpt #: 168 total cpu time spent up to now is 44.0 secs Computing kpt #: 169 total cpu time spent up to now is 44.2 secs Computing kpt #: 170 total cpu time spent up to now is 44.5 secs Computing kpt #: 171 total cpu time spent up to now is 44.7 secs Computing kpt #: 172 total cpu time spent up to now is 44.9 secs Computing kpt #: 173 total cpu time spent up to now is 45.2 secs Computing kpt #: 174 total cpu time spent up to now is 45.4 secs Computing kpt #: 175 total cpu time spent up to now is 45.6 secs Computing kpt #: 176 total cpu time spent up to now is 45.9 secs Computing kpt #: 177 total cpu time spent up to now is 46.1 secs Computing kpt #: 178 total cpu time spent up to now is 46.4 secs Computing kpt #: 179 total cpu time spent up to now is 46.6 secs Computing kpt #: 180 total cpu time spent up to now is 46.8 secs Computing kpt #: 181 total cpu time spent up to now is 47.1 secs Computing kpt #: 182 total cpu time spent up to now is 47.3 secs Computing kpt #: 183 total cpu time spent up to now is 47.6 secs Computing kpt #: 184 total cpu time spent up to now is 47.8 secs Computing kpt #: 185 total cpu time spent up to now is 48.1 secs Computing kpt #: 186 total cpu time spent up to now is 48.3 secs Computing kpt #: 187 total cpu time spent up to now is 48.6 secs Computing kpt #: 188 total cpu time spent up to now is 48.9 secs Computing kpt #: 189 total cpu time spent up to now is 49.1 secs Computing kpt #: 190 total cpu time spent up to now is 49.4 secs Computing kpt #: 191 total cpu time spent up to now is 49.7 secs Computing kpt #: 192 total cpu time spent up to now is 50.0 secs Computing kpt #: 193 total cpu time spent up to now is 50.2 secs Computing kpt #: 194 total cpu time spent up to now is 50.5 secs Computing kpt #: 195 total cpu time spent up to now is 50.8 secs Computing kpt #: 196 total cpu time spent up to now is 51.1 secs Computing kpt #: 197 total cpu time spent up to now is 51.4 secs Computing kpt #: 198 total cpu time spent up to now is 51.7 secs Computing kpt #: 199 total cpu time spent up to now is 52.0 secs Computing kpt #: 200 total cpu time spent up to now is 52.3 secs Computing kpt #: 201 total cpu time spent up to now is 52.6 secs Computing kpt #: 202 total cpu time spent up to now is 52.9 secs Computing kpt #: 203 total cpu time spent up to now is 53.2 secs Computing kpt #: 204 total cpu time spent up to now is 53.6 secs Computing kpt #: 205 total cpu time spent up to now is 53.9 secs Computing kpt #: 206 total cpu time spent up to now is 54.2 secs Computing kpt #: 207 total cpu time spent up to now is 54.5 secs Computing kpt #: 208 total cpu time spent up to now is 54.8 secs Computing kpt #: 209 total cpu time spent up to now is 55.1 secs Computing kpt #: 210 total cpu time spent up to now is 55.4 secs Computing kpt #: 211 total cpu time spent up to now is 55.7 secs Computing kpt #: 212 total cpu time spent up to now is 56.0 secs Computing kpt #: 213 total cpu time spent up to now is 56.2 secs Computing kpt #: 214 total cpu time spent up to now is 56.5 secs Computing kpt #: 215 total cpu time spent up to now is 56.8 secs Computing kpt #: 216 total cpu time spent up to now is 57.1 secs Computing kpt #: 217 total cpu time spent up to now is 57.3 secs Computing kpt #: 218 total cpu time spent up to now is 57.6 secs Computing kpt #: 219 total cpu time spent up to now is 57.9 secs Computing kpt #: 220 total cpu time spent up to now is 58.1 secs Computing kpt #: 221 total cpu time spent up to now is 58.4 secs Computing kpt #: 222 total cpu time spent up to now is 58.6 secs Computing kpt #: 223 total cpu time spent up to now is 58.9 secs Computing kpt #: 224 total cpu time spent up to now is 59.1 secs Computing kpt #: 225 total cpu time spent up to now is 59.3 secs Computing kpt #: 226 total cpu time spent up to now is 59.6 secs Computing kpt #: 227 total cpu time spent up to now is 59.8 secs Computing kpt #: 228 total cpu time spent up to now is 60.1 secs Computing kpt #: 229 total cpu time spent up to now is 60.3 secs Computing kpt #: 230 total cpu time spent up to now is 60.6 secs Computing kpt #: 231 total cpu time spent up to now is 60.8 secs Computing kpt #: 232 total cpu time spent up to now is 61.1 secs Computing kpt #: 233 total cpu time spent up to now is 61.3 secs Computing kpt #: 234 total cpu time spent up to now is 61.6 secs Computing kpt #: 235 total cpu time spent up to now is 61.8 secs Computing kpt #: 236 total cpu time spent up to now is 62.0 secs Computing kpt #: 237 total cpu time spent up to now is 62.3 secs Computing kpt #: 238 total cpu time spent up to now is 62.5 secs Computing kpt #: 239 total cpu time spent up to now is 62.7 secs Computing kpt #: 240 total cpu time spent up to now is 63.0 secs Computing kpt #: 241 total cpu time spent up to now is 63.2 secs Computing kpt #: 242 total cpu time spent up to now is 63.4 secs Computing kpt #: 243 total cpu time spent up to now is 63.6 secs Computing kpt #: 244 total cpu time spent up to now is 63.9 secs Computing kpt #: 245 total cpu time spent up to now is 64.1 secs Computing kpt #: 246 total cpu time spent up to now is 64.3 secs Computing kpt #: 247 total cpu time spent up to now is 64.5 secs Computing kpt #: 248 total cpu time spent up to now is 64.7 secs Computing kpt #: 249 total cpu time spent up to now is 65.0 secs Computing kpt #: 250 total cpu time spent up to now is 65.2 secs Computing kpt #: 251 total cpu time spent up to now is 65.4 secs Computing kpt #: 252 total cpu time spent up to now is 65.7 secs Computing kpt #: 253 total cpu time spent up to now is 65.9 secs Computing kpt #: 254 total cpu time spent up to now is 66.1 secs Computing kpt #: 255 total cpu time spent up to now is 66.4 secs Computing kpt #: 256 total cpu time spent up to now is 66.6 secs Computing kpt #: 257 total cpu time spent up to now is 66.8 secs Computing kpt #: 258 total cpu time spent up to now is 67.1 secs Computing kpt #: 259 total cpu time spent up to now is 67.3 secs Computing kpt #: 260 total cpu time spent up to now is 67.5 secs Computing kpt #: 261 total cpu time spent up to now is 67.8 secs Computing kpt #: 262 total cpu time spent up to now is 68.0 secs Computing kpt #: 263 total cpu time spent up to now is 68.2 secs Computing kpt #: 264 total cpu time spent up to now is 68.4 secs Computing kpt #: 265 total cpu time spent up to now is 68.7 secs Computing kpt #: 266 total cpu time spent up to now is 68.9 secs Computing kpt #: 267 total cpu time spent up to now is 69.1 secs Computing kpt #: 268 total cpu time spent up to now is 69.4 secs Computing kpt #: 269 total cpu time spent up to now is 69.6 secs Computing kpt #: 270 total cpu time spent up to now is 69.8 secs Computing kpt #: 271 total cpu time spent up to now is 70.0 secs Computing kpt #: 272 total cpu time spent up to now is 70.2 secs Computing kpt #: 273 total cpu time spent up to now is 70.5 secs Computing kpt #: 274 total cpu time spent up to now is 70.7 secs Computing kpt #: 275 total cpu time spent up to now is 70.9 secs Computing kpt #: 276 total cpu time spent up to now is 71.2 secs Computing kpt #: 277 total cpu time spent up to now is 71.4 secs Computing kpt #: 278 total cpu time spent up to now is 71.7 secs Computing kpt #: 279 total cpu time spent up to now is 71.9 secs Computing kpt #: 280 total cpu time spent up to now is 72.2 secs Computing kpt #: 281 total cpu time spent up to now is 72.5 secs Computing kpt #: 282 total cpu time spent up to now is 72.8 secs Computing kpt #: 283 total cpu time spent up to now is 73.1 secs Computing kpt #: 284 total cpu time spent up to now is 73.4 secs Computing kpt #: 285 total cpu time spent up to now is 73.6 secs Computing kpt #: 286 total cpu time spent up to now is 73.9 secs Computing kpt #: 287 total cpu time spent up to now is 74.1 secs Computing kpt #: 288 total cpu time spent up to now is 74.4 secs Computing kpt #: 289 total cpu time spent up to now is 74.6 secs Computing kpt #: 290 total cpu time spent up to now is 74.8 secs Computing kpt #: 291 total cpu time spent up to now is 75.1 secs Computing kpt #: 292 total cpu time spent up to now is 75.3 secs Computing kpt #: 293 total cpu time spent up to now is 75.6 secs Computing kpt #: 294 total cpu time spent up to now is 75.8 secs Computing kpt #: 295 total cpu time spent up to now is 76.1 secs Computing kpt #: 296 total cpu time spent up to now is 76.3 secs Computing kpt #: 297 total cpu time spent up to now is 76.6 secs Computing kpt #: 298 total cpu time spent up to now is 76.8 secs Computing kpt #: 299 total cpu time spent up to now is 77.1 secs Computing kpt #: 300 total cpu time spent up to now is 77.4 secs Computing kpt #: 301 total cpu time spent up to now is 77.7 secs Computing kpt #: 302 total cpu time spent up to now is 78.0 secs Computing kpt #: 303 total cpu time spent up to now is 78.2 secs Computing kpt #: 304 total cpu time spent up to now is 78.5 secs Computing kpt #: 305 total cpu time spent up to now is 78.7 secs Computing kpt #: 306 total cpu time spent up to now is 79.0 secs Computing kpt #: 307 total cpu time spent up to now is 79.2 secs Computing kpt #: 308 total cpu time spent up to now is 79.4 secs Computing kpt #: 309 total cpu time spent up to now is 79.7 secs Computing kpt #: 310 total cpu time spent up to now is 79.9 secs Computing kpt #: 311 total cpu time spent up to now is 80.1 secs Computing kpt #: 312 total cpu time spent up to now is 80.4 secs Computing kpt #: 313 total cpu time spent up to now is 80.6 secs Computing kpt #: 314 total cpu time spent up to now is 80.8 secs Computing kpt #: 315 total cpu time spent up to now is 81.1 secs Computing kpt #: 316 total cpu time spent up to now is 81.3 secs Computing kpt #: 317 total cpu time spent up to now is 81.5 secs Computing kpt #: 318 total cpu time spent up to now is 81.7 secs Computing kpt #: 319 total cpu time spent up to now is 82.0 secs Computing kpt #: 320 total cpu time spent up to now is 82.2 secs Computing kpt #: 321 total cpu time spent up to now is 82.4 secs Computing kpt #: 322 total cpu time spent up to now is 82.7 secs Computing kpt #: 323 total cpu time spent up to now is 82.9 secs Computing kpt #: 324 total cpu time spent up to now is 83.1 secs Computing kpt #: 325 total cpu time spent up to now is 83.3 secs Computing kpt #: 326 total cpu time spent up to now is 83.6 secs Computing kpt #: 327 total cpu time spent up to now is 83.8 secs Computing kpt #: 328 total cpu time spent up to now is 84.0 secs Computing kpt #: 329 total cpu time spent up to now is 84.3 secs Computing kpt #: 330 total cpu time spent up to now is 84.5 secs Computing kpt #: 331 total cpu time spent up to now is 84.8 secs Computing kpt #: 332 total cpu time spent up to now is 85.0 secs Computing kpt #: 333 total cpu time spent up to now is 85.2 secs Computing kpt #: 334 total cpu time spent up to now is 85.5 secs Computing kpt #: 335 total cpu time spent up to now is 85.7 secs Computing kpt #: 336 total cpu time spent up to now is 86.0 secs Computing kpt #: 337 total cpu time spent up to now is 86.2 secs Computing kpt #: 338 total cpu time spent up to now is 86.5 secs Computing kpt #: 339 total cpu time spent up to now is 86.7 secs Computing kpt #: 340 total cpu time spent up to now is 87.0 secs Computing kpt #: 341 total cpu time spent up to now is 87.3 secs Computing kpt #: 342 total cpu time spent up to now is 87.6 secs Computing kpt #: 343 total cpu time spent up to now is 87.8 secs Computing kpt #: 344 total cpu time spent up to now is 88.1 secs Computing kpt #: 345 total cpu time spent up to now is 88.4 secs Computing kpt #: 346 total cpu time spent up to now is 88.6 secs Computing kpt #: 347 total cpu time spent up to now is 88.8 secs Computing kpt #: 348 total cpu time spent up to now is 89.0 secs Computing kpt #: 349 total cpu time spent up to now is 89.2 secs Computing kpt #: 350 total cpu time spent up to now is 89.5 secs Computing kpt #: 351 total cpu time spent up to now is 89.7 secs Computing kpt #: 352 total cpu time spent up to now is 89.9 secs Computing kpt #: 353 total cpu time spent up to now is 90.1 secs Computing kpt #: 354 total cpu time spent up to now is 90.3 secs Computing kpt #: 355 total cpu time spent up to now is 90.5 secs Computing kpt #: 356 total cpu time spent up to now is 90.7 secs Computing kpt #: 357 total cpu time spent up to now is 90.9 secs Computing kpt #: 358 total cpu time spent up to now is 91.1 secs Computing kpt #: 359 total cpu time spent up to now is 91.3 secs Computing kpt #: 360 total cpu time spent up to now is 91.5 secs Computing kpt #: 361 total cpu time spent up to now is 91.7 secs Computing kpt #: 362 total cpu time spent up to now is 92.0 secs Computing kpt #: 363 total cpu time spent up to now is 92.2 secs Computing kpt #: 364 total cpu time spent up to now is 92.4 secs Computing kpt #: 365 total cpu time spent up to now is 92.6 secs Computing kpt #: 366 total cpu time spent up to now is 92.8 secs Computing kpt #: 367 total cpu time spent up to now is 93.0 secs Computing kpt #: 368 total cpu time spent up to now is 93.2 secs Computing kpt #: 369 total cpu time spent up to now is 93.5 secs Computing kpt #: 370 total cpu time spent up to now is 93.7 secs Computing kpt #: 371 total cpu time spent up to now is 93.9 secs Computing kpt #: 372 total cpu time spent up to now is 94.1 secs Computing kpt #: 373 total cpu time spent up to now is 94.3 secs Computing kpt #: 374 total cpu time spent up to now is 94.6 secs Computing kpt #: 375 total cpu time spent up to now is 94.8 secs Computing kpt #: 376 total cpu time spent up to now is 95.0 secs Computing kpt #: 377 total cpu time spent up to now is 95.3 secs Computing kpt #: 378 total cpu time spent up to now is 95.5 secs Computing kpt #: 379 total cpu time spent up to now is 95.7 secs ethr = 2.78E-08, avg # of iterations = 15.2 total cpu time spent up to now is 95.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3121 PWs) bands (ev): -9.0734 -9.0734 -8.0388 -8.0388 1.2363 1.2363 2.8811 2.8811 3.1290 3.1290 3.2711 3.2711 3.5158 3.5158 3.5434 3.5434 4.9624 4.9624 5.9528 5.9528 5.9844 5.9844 6.3246 6.3246 6.3613 6.3613 6.4922 6.4922 6.5012 6.5012 6.7764 6.7764 7.5994 7.5994 7.7019 7.7019 8.4534 8.4534 11.1618 11.1618 11.3213 11.3213 13.4112 13.4112 k = 0.0000 0.0125-0.0000 ( 3117 PWs) bands (ev): -9.0728 -9.0728 -8.0390 -8.0390 1.2374 1.2374 2.8801 2.8801 3.1278 3.1278 3.2703 3.2703 3.5146 3.5146 3.5433 3.5433 4.9629 4.9629 5.9520 5.9520 5.9849 5.9849 6.3227 6.3227 6.3550 6.3550 6.4753 6.4753 6.5246 6.5246 6.7767 6.7767 7.5967 7.5967 7.6982 7.6982 8.4622 8.4622 11.1646 11.1646 11.3214 11.3214 13.4131 13.4131 k = 0.0000 0.0250-0.0000 ( 3129 PWs) bands (ev): -9.0711 -9.0711 -8.0394 -8.0394 1.2408 1.2408 2.8768 2.8768 3.1241 3.1241 3.2677 3.2677 3.5109 3.5109 3.5430 3.5430 4.9645 4.9645 5.9495 5.9495 5.9861 5.9861 6.3136 6.3136 6.3416 6.3416 6.4616 6.4616 6.5554 6.5554 6.7777 6.7777 7.5879 7.5879 7.6882 7.6882 8.4879 8.4879 11.1729 11.1729 11.3218 11.3218 13.4189 13.4189 k = 0.0000 0.0375-0.0000 ( 3133 PWs) bands (ev): -9.0683 -9.0683 -8.0402 -8.0402 1.2464 1.2464 2.8711 2.8711 3.1185 3.1185 3.2632 3.2632 3.5048 3.5048 3.5428 3.5428 4.9671 4.9671 5.9454 5.9454 5.9880 5.9880 6.2915 6.2915 6.3323 6.3323 6.4526 6.4526 6.5870 6.5870 6.7797 6.7797 7.5722 7.5722 7.6753 7.6753 8.5283 8.5283 11.1864 11.1864 11.3229 11.3229 13.4285 13.4285 k = 0.0000 0.0500-0.0000 ( 3135 PWs) bands (ev): -9.0643 -9.0643 -8.0412 -8.0412 1.2542 1.2542 2.8627 2.8627 3.1114 3.1114 3.2563 3.2563 3.4964 3.4964 3.5428 3.5428 4.9709 4.9709 5.9398 5.9398 5.9904 5.9904 6.2610 6.2610 6.3267 6.3267 6.4458 6.4458 6.6170 6.6170 6.7831 6.7831 7.5487 7.5487 7.6625 7.6625 8.5808 8.5808 11.2045 11.2045 11.3251 11.3251 13.4422 13.4422 k = 0.0000 0.0625-0.0000 ( 3143 PWs) bands (ev): -9.0592 -9.0592 -8.0425 -8.0425 1.2642 1.2642 2.8509 2.8509 3.1037 3.1037 3.2466 3.2466 3.4861 3.4861 3.5430 3.5430 4.9756 4.9756 5.9324 5.9324 5.9931 5.9931 6.2282 6.2282 6.3216 6.3216 6.4395 6.4395 6.6436 6.6436 6.7886 6.7886 7.5186 7.5186 7.6510 7.6510 8.6430 8.6430 11.2259 11.2259 11.3296 11.3296 13.4599 13.4599 k = 0.0000 0.0750-0.0000 ( 3143 PWs) bands (ev): -9.0530 -9.0530 -8.0442 -8.0442 1.2765 1.2765 2.8354 2.8354 3.0960 3.0960 3.2337 3.2337 3.4747 3.4747 3.5434 3.5434 4.9815 4.9815 5.9232 5.9232 5.9961 5.9961 6.1959 6.1959 6.3161 6.3161 6.4332 6.4332 6.6655 6.6655 6.7968 6.7968 7.4840 7.4840 7.6407 7.6407 8.7130 8.7130 11.2481 11.2481 11.3386 11.3386 13.4817 13.4817 k = 0.0000 0.0875-0.0000 ( 3145 PWs) bands (ev): -9.0457 -9.0457 -8.0462 -8.0462 1.2909 1.2909 2.8158 2.8158 3.0892 3.0892 3.2170 3.2170 3.4628 3.4628 3.5438 3.5438 4.9883 4.9883 5.9120 5.9120 5.9991 5.9991 6.1654 6.1654 6.3098 6.3098 6.4264 6.4264 6.6818 6.6818 6.8080 6.8080 7.4469 7.4469 7.6309 7.6309 8.7890 8.7890 11.2674 11.2674 11.3557 11.3557 13.5075 13.5075 k = 0.0000 0.1000-0.0000 ( 3145 PWs) bands (ev): -9.0373 -9.0373 -8.0485 -8.0485 1.3075 1.3075 2.7920 2.7920 3.0836 3.0836 3.1962 3.1962 3.4510 3.4510 3.5441 3.5441 4.9962 4.9962 5.8985 5.8985 6.0020 6.0020 6.1376 6.1376 6.3027 6.3027 6.4189 6.4189 6.6930 6.6930 6.8216 6.8216 7.4089 7.4089 7.6211 7.6211 8.8700 8.8700 11.2811 11.2811 11.3831 11.3831 13.5373 13.5373 k = 0.0000 0.1125-0.0000 ( 3141 PWs) bands (ev): -9.0278 -9.0278 -8.0512 -8.0512 1.3262 1.3262 2.7640 2.7640 3.0794 3.0794 3.1712 3.1712 3.4399 3.4399 3.5442 3.5442 5.0052 5.0052 5.8828 5.8828 6.0044 6.0044 6.1132 6.1132 6.2948 6.2948 6.4105 6.4105 6.7000 6.7000 6.8363 6.8363 7.3711 7.3711 7.6109 7.6109 8.9550 8.9550 11.2903 11.2903 11.4195 11.4195 13.5707 13.5707 k = 0.0000 0.1250-0.0000 ( 3141 PWs) bands (ev): -9.0173 -9.0173 -8.0543 -8.0543 1.3471 1.3471 2.7321 2.7321 3.0761 3.0761 3.1425 3.1425 3.4297 3.4297 3.5441 3.5441 5.0151 5.0151 5.8651 5.8651 6.0061 6.0061 6.0926 6.0926 6.2859 6.2859 6.4013 6.4013 6.7041 6.7041 6.8507 6.8507 7.3342 7.3342 7.6001 7.6001 9.0432 9.0432 11.2973 11.2973 11.4619 11.4619 13.6075 13.6075 k = 0.0000 0.1375-0.0000 ( 3143 PWs) bands (ev): -9.0058 -9.0058 -8.0578 -8.0578 1.3700 1.3700 2.6968 2.6968 3.0714 3.0714 3.1126 3.1126 3.4204 3.4204 3.5436 3.5436 5.0260 5.0260 5.8456 5.8456 6.0063 6.0063 6.0760 6.0760 6.2761 6.2761 6.3911 6.3911 6.7064 6.7064 6.8637 6.8637 7.2986 7.2986 7.5886 7.5886 9.1342 9.1342 11.3040 11.3040 11.5081 11.5081 13.6475 13.6475 k = 0.0000 0.1500-0.0000 ( 3151 PWs) bands (ev): -8.9933 -8.9933 -8.0617 -8.0617 1.3949 1.3949 2.6587 2.6587 3.0541 3.0541 3.0928 3.0928 3.4120 3.4120 3.5426 3.5426 5.0378 5.0378 5.8249 5.8249 6.0044 6.0044 6.0637 6.0637 6.2655 6.2655 6.3799 6.3799 6.7076 6.7076 6.8747 6.8747 7.2646 7.2646 7.5763 7.5763 9.2275 9.2275 11.3114 11.3114 11.5565 11.5565 13.6905 13.6905 k = 0.0000 0.1625-0.0000 ( 3147 PWs) bands (ev): -8.9798 -8.9798 -8.0660 -8.0660 1.4218 1.4218 2.6182 2.6182 3.0184 3.0184 3.0894 3.0894 3.4044 3.4044 3.5410 3.5410 5.0507 5.0507 5.8036 5.8036 5.9999 5.9999 6.0556 6.0556 6.2540 6.2540 6.3677 6.3677 6.7083 6.7083 6.8834 6.8834 7.2325 7.2325 7.5632 7.5632 9.3226 9.3226 11.3200 11.3200 11.6059 11.6059 13.7364 13.7364 k = 0.0000 0.1750-0.0000 ( 3141 PWs) bands (ev): -8.9655 -8.9655 -8.0708 -8.0708 1.4507 1.4507 2.5760 2.5760 2.9753 2.9753 3.0915 3.0915 3.3972 3.3972 3.5389 3.5389 5.0645 5.0645 5.7822 5.7822 5.9930 5.9930 6.0510 6.0510 6.2419 6.2419 6.3546 6.3546 6.7088 6.7088 6.8898 6.8898 7.2022 7.2022 7.5492 7.5492 9.4193 9.4193 11.3304 11.3304 11.6555 11.6555 13.7852 13.7852 k = 0.0000 0.1875-0.0000 ( 3149 PWs) bands (ev): -8.9502 -8.9502 -8.0761 -8.0761 1.4814 1.4814 2.5325 2.5325 2.9287 2.9287 3.0956 3.0956 3.3903 3.3903 3.5360 3.5360 5.0791 5.0791 5.7611 5.7611 5.9845 5.9845 6.0485 6.0485 6.2290 6.2290 6.3403 6.3403 6.7092 6.7092 6.8937 6.8937 7.1739 7.1739 7.5344 7.5344 9.5172 9.5172 11.3429 11.3429 11.7042 11.7042 13.8368 13.8368 k = 0.0000 0.2000-0.0000 ( 3145 PWs) bands (ev): -8.9340 -8.9340 -8.0819 -8.0819 1.5140 1.5140 2.4884 2.4884 2.8797 2.8797 3.1010 3.1010 3.3834 3.3834 3.5324 3.5324 5.0947 5.0947 5.7408 5.7408 5.9751 5.9751 6.0468 6.0468 6.2155 6.2155 6.3252 6.3252 6.7100 6.7100 6.8954 6.8954 7.1474 7.1474 7.5188 7.5188 9.6161 9.6161 11.3576 11.3576 11.7515 11.7515 13.8913 13.8913 k = 0.0000 0.2125-0.0000 ( 3157 PWs) bands (ev): -8.9171 -8.9171 -8.0883 -8.0883 1.5482 1.5482 2.4441 2.4441 2.8288 2.8288 3.1073 3.1073 3.3764 3.3764 3.5280 3.5280 5.1110 5.1110 5.7214 5.7214 5.9652 5.9652 6.0451 6.0451 6.2014 6.2014 6.3089 6.3089 6.7109 6.7109 6.8953 6.8953 7.1228 7.1228 7.5023 7.5023 9.7158 9.7158 11.3749 11.3749 11.7967 11.7967 13.9484 13.9484 k = 0.0000 0.2250-0.0000 ( 3161 PWs) bands (ev): -8.8994 -8.8994 -8.0952 -8.0952 1.5840 1.5840 2.4000 2.4000 2.7768 2.7768 3.1144 3.1144 3.3690 3.3690 3.5227 3.5227 5.1282 5.1282 5.7033 5.7033 5.9551 5.9551 6.0430 6.0430 6.1869 6.1869 6.2918 6.2918 6.7124 6.7124 6.8935 6.8935 7.1000 7.1000 7.4851 7.4851 9.8160 9.8160 11.3949 11.3949 11.8394 11.8394 14.0081 14.0081 k = 0.0000 0.2375-0.0000 ( 3157 PWs) bands (ev): -8.8809 -8.8809 -8.1027 -8.1027 1.6213 1.6213 2.3567 2.3567 2.7238 2.7238 3.1221 3.1221 3.3611 3.3611 3.5166 3.5166 5.1463 5.1463 5.6865 5.6865 5.9449 5.9449 6.0400 6.0400 6.1722 6.1722 6.2738 6.2738 6.7143 6.7143 6.8905 6.8905 7.0789 7.0789 7.4672 7.4672 9.9166 9.9166 11.4177 11.4177 11.8791 11.8791 14.0703 14.0703 k = 0.0000 0.2500-0.0000 ( 3153 PWs) bands (ev): -8.8617 -8.8617 -8.1108 -8.1108 1.6598 1.6598 2.3146 2.3146 2.6704 2.6704 3.1302 3.1302 3.3524 3.3524 3.5096 3.5096 5.1651 5.1651 5.6712 5.6712 5.9345 5.9345 6.0361 6.0361 6.1573 6.1573 6.2548 6.2548 6.7167 6.7167 6.8866 6.8866 7.0594 7.0594 7.4486 7.4486 10.0174 10.0174 11.4434 11.4434 11.9158 11.9158 14.1346 14.1346 k = 0.0000 0.2625-0.0000 ( 3153 PWs) bands (ev): -8.8419 -8.8419 -8.1195 -8.1195 1.6993 1.6993 2.2743 2.2743 2.6168 2.6168 3.1388 3.1388 3.3427 3.3427 3.5018 3.5018 5.1847 5.1847 5.6575 5.6575 5.9241 5.9241 6.0310 6.0310 6.1422 6.1422 6.2351 6.2351 6.7197 6.7197 6.8822 6.8822 7.0414 7.0414 7.4294 7.4294 10.1181 10.1181 11.4721 11.4721 11.9491 11.9491 14.2002 14.2002 k = 0.0000 0.2750-0.0000 ( 3155 PWs) bands (ev): -8.8215 -8.8215 -8.1289 -8.1289 1.7394 1.7394 2.2364 2.2364 2.5634 2.5634 3.1478 3.1478 3.3317 3.3317 3.4932 3.4932 5.2049 5.2049 5.6453 5.6453 5.9136 5.9136 6.0248 6.0248 6.1271 6.1271 6.2146 6.2146 6.7233 6.7233 6.8777 6.8777 7.0247 7.0247 7.4096 7.4096 10.2186 10.2186 11.5039 11.5039 11.9789 11.9789 14.2580 14.2580 k = 0.0000 0.2875-0.0000 ( 3151 PWs) bands (ev): -8.8006 -8.8006 -8.1390 -8.1390 1.7795 1.7795 2.2016 2.2016 2.5105 2.5105 3.1570 3.1570 3.3192 3.3192 3.4841 3.4841 5.2257 5.2257 5.6347 5.6347 5.9030 5.9030 6.0175 6.0175 6.1120 6.1120 6.1934 6.1934 6.7274 6.7274 6.8733 6.8733 7.0095 7.0095 7.3893 7.3893 10.3188 10.3188 11.5387 11.5387 12.0052 12.0052 14.2143 14.2143 k = 0.0000 0.3000-0.0000 ( 3151 PWs) bands (ev): -8.7791 -8.7791 -8.1497 -8.1497 1.8186 1.8186 2.1713 2.1713 2.4584 2.4584 3.1664 3.1664 3.3049 3.3049 3.4745 3.4745 5.2472 5.2472 5.6257 5.6257 5.8923 5.8923 6.0091 6.0091 6.0970 6.0970 6.1716 6.1716 6.7319 6.7319 6.8693 6.8693 6.9954 6.9954 7.3686 7.3686 10.4184 10.4184 11.5765 11.5765 12.0278 12.0278 14.1322 14.1322 k = 0.0000 0.3125-0.0000 ( 3155 PWs) bands (ev): -8.7573 -8.7573 -8.1611 -8.1611 1.8549 1.8549 2.1473 2.1473 2.4072 2.4072 3.1758 3.1758 3.2886 3.2886 3.4647 3.4647 5.2692 5.2692 5.6182 5.6182 5.8815 5.8815 5.9999 5.9999 6.0819 6.0819 6.1494 6.1494 6.7369 6.7369 6.8659 6.8659 6.9826 6.9826 7.3474 7.3474 10.5172 10.5172 11.6173 11.6173 12.0469 12.0469 14.0444 14.0444 k = 0.0000 0.3250-0.0000 ( 3147 PWs) bands (ev): -8.7350 -8.7350 -8.1733 -8.1733 1.8854 1.8854 2.1327 2.1327 2.3574 2.3574 3.1851 3.1851 3.2702 3.2702 3.4547 3.4547 5.2916 5.2916 5.6123 5.6123 5.8707 5.8707 5.9902 5.9902 6.0668 6.0668 6.1269 6.1269 6.7423 6.7423 6.8634 6.8634 6.9711 6.9711 7.3259 7.3259 10.6150 10.6150 11.6610 11.6610 12.0623 12.0623 13.9531 13.9531 k = 0.0000 0.3375-0.0000 ( 3139 PWs) bands (ev): -8.7124 -8.7124 -8.1861 -8.1861 1.9062 1.9062 2.1314 2.1314 2.3090 2.3090 3.1936 3.1936 3.2501 3.2501 3.4448 3.4448 5.3145 5.3145 5.6079 5.6079 5.8599 5.8599 5.9802 5.9802 6.0516 6.0516 6.1042 6.1042 6.7480 6.7480 6.8617 6.8617 6.9609 6.9609 7.3042 7.3042 10.7117 10.7117 11.7073 11.7073 12.0742 12.0742 13.8593 13.8593 k = 0.0000 0.3500-0.0000 ( 3145 PWs) bands (ev): -8.6896 -8.6896 -8.1997 -8.1997 1.9147 1.9147 2.1462 2.1462 2.2623 2.2623 3.1980 3.1980 3.2313 3.2313 3.4351 3.4351 5.3377 5.3377 5.6047 5.6047 5.8491 5.8491 5.9701 5.9701 6.0359 6.0359 6.0818 6.0818 6.7539 6.7539 6.8608 6.8608 6.9520 6.9520 7.2822 7.2822 10.8070 10.8070 11.7559 11.7559 12.0827 12.0827 13.7636 13.7636 k = 0.0000 0.3625-0.0000 ( 3141 PWs) bands (ev): -8.6665 -8.6665 -8.2140 -8.2140 1.9128 1.9128 2.1749 2.1749 2.2179 2.2179 3.1862 3.1862 3.2259 3.2259 3.4255 3.4255 5.3611 5.3611 5.6029 5.6029 5.8384 5.8384 5.9604 5.9604 6.0196 6.0196 6.0600 6.0600 6.7598 6.7598 6.8606 6.8606 6.9448 6.9448 7.2601 7.2601 10.9007 10.9007 11.8063 11.8063 12.0883 12.0883 13.6666 13.6666 k = 0.0000 0.3750-0.0000 ( 3135 PWs) bands (ev): -8.6433 -8.6433 -8.2290 -8.2290 1.9050 1.9050 2.1740 2.1740 2.2148 2.2148 3.1598 3.1598 3.2323 3.2323 3.4162 3.4162 5.3847 5.3847 5.6023 5.6023 5.8279 5.8279 5.9512 5.9512 6.0021 6.0021 6.0395 6.0395 6.7658 6.7658 6.8607 6.8607 6.9396 6.9396 7.2379 7.2379 10.9925 10.9925 11.8571 11.8571 12.0922 12.0922 13.5690 13.5690 k = 0.0000 0.3875-0.0000 ( 3134 PWs) bands (ev): -8.6200 -8.6200 -8.2447 -8.2447 1.8950 1.8950 2.1339 2.1339 2.2592 2.2592 3.1279 3.1279 3.2413 3.2413 3.4071 3.4071 5.4083 5.4083 5.6027 5.6027 5.8177 5.8177 5.9428 5.9428 5.9831 5.9831 6.0209 6.0209 6.7717 6.7717 6.8605 6.8605 6.9368 6.9368 7.2158 7.2158 11.0822 11.0822 11.9051 11.9051 12.0971 12.0971 13.4710 13.4710 k = 0.0000 0.4000-0.0000 ( 3130 PWs) bands (ev): -8.5966 -8.5966 -8.2611 -8.2611 1.8851 1.8851 2.0959 2.0959 2.3075 2.3075 3.0926 3.0926 3.2509 3.2509 3.3982 3.3982 5.4317 5.4317 5.6039 5.6039 5.8080 5.8080 5.9352 5.9352 5.9626 5.9626 6.0044 6.0044 6.7776 6.7776 6.8596 6.8596 6.9369 6.9369 7.1937 7.1937 11.1696 11.1696 11.9440 11.9440 12.1095 12.1095 13.3732 13.3732 k = 0.0000 0.4125-0.0000 ( 3130 PWs) bands (ev): -8.5733 -8.5733 -8.2782 -8.2782 1.8766 1.8766 2.0604 2.0604 2.3581 2.3581 3.0544 3.0544 3.2606 3.2606 3.3893 3.3893 5.4548 5.4548 5.6055 5.6055 5.7991 5.7991 5.9279 5.9279 5.9419 5.9419 5.9898 5.9898 6.7834 6.7834 6.8576 6.8576 6.9403 6.9403 7.1718 7.1718 11.2542 11.2542 11.9640 11.9640 12.1386 12.1386 13.2759 13.2759 k = 0.0000 0.4250-0.0000 ( 3130 PWs) bands (ev): -8.5500 -8.5500 -8.2960 -8.2960 1.8702 1.8702 2.0276 2.0276 2.4102 2.4102 3.0137 3.0137 3.2705 3.2705 3.3806 3.3806 5.4773 5.4773 5.6071 5.6071 5.7914 5.7914 5.9150 5.9150 5.9277 5.9277 5.9767 5.9767 6.7891 6.7891 6.8544 6.8544 6.9467 6.9467 7.1500 7.1500 11.3358 11.3358 11.9628 11.9628 12.1868 12.1868 13.1794 13.1794 k = 0.0000 0.4375-0.0000 ( 3130 PWs) bands (ev): -8.5269 -8.5269 -8.3144 -8.3144 1.8663 1.8663 1.9975 1.9975 2.4632 2.4632 2.9706 2.9706 3.2802 3.2802 3.3719 3.3719 5.4991 5.4991 5.6083 5.6083 5.7856 5.7856 5.8943 5.8943 5.9226 5.9226 5.9651 5.9651 6.7947 6.7947 6.8503 6.8503 6.9559 6.9559 7.1287 7.1287 11.4142 11.4142 11.9464 11.9464 12.2478 12.2478 13.0841 13.0841 k = 0.0000 0.4500-0.0000 ( 3130 PWs) bands (ev): -8.5040 -8.5040 -8.3335 -8.3335 1.8654 1.8654 1.9704 1.9704 2.5166 2.5166 2.9255 2.9255 3.2899 3.2899 3.3632 3.3632 5.5198 5.5198 5.6083 5.6083 5.7822 5.7822 5.8730 5.8730 5.9202 5.9202 5.9547 5.9547 6.8004 6.8004 6.8454 6.8454 6.9674 6.9674 7.1076 7.1076 11.4890 11.4890 11.9199 11.9199 12.3165 12.3165 12.9901 12.9901 k = 0.0000 0.4625-0.0000 ( 3126 PWs) bands (ev): -8.4813 -8.4813 -8.3531 -8.3531 1.8674 1.8674 1.9463 1.9463 2.5701 2.5701 2.8785 2.8785 3.2995 3.2995 3.3544 3.3544 5.5391 5.5391 5.6064 5.6064 5.7818 5.7818 5.8527 5.8527 5.9194 5.9194 5.9456 5.9456 6.8061 6.8061 6.8401 6.8401 6.9809 6.9809 7.0871 7.0871 11.5599 11.5599 11.8856 11.8856 12.3903 12.3903 12.8977 12.8977 k = 0.0000 0.4750-0.0000 ( 3128 PWs) bands (ev): -8.4589 -8.4589 -8.3733 -8.3733 1.8726 1.8726 1.9252 1.9252 2.6234 2.6234 2.8298 2.8298 3.3090 3.3090 3.3456 3.3456 5.5566 5.5566 5.6021 5.6021 5.7851 5.7851 5.8338 5.8338 5.9202 5.9202 5.9377 5.9377 6.8118 6.8118 6.8346 6.8346 6.9958 6.9958 7.0672 7.0672 11.6266 11.6266 11.8449 11.8449 12.4679 12.4679 12.8072 12.8072 k = 0.0000 0.4875-0.0000 ( 3126 PWs) bands (ev): -8.4369 -8.4369 -8.3940 -8.3940 1.8809 1.8809 1.9072 1.9072 2.6763 2.6763 2.7798 2.7798 3.3183 3.3183 3.3366 3.3366 5.5720 5.5720 5.5949 5.5949 5.7922 5.7922 5.8170 5.8170 5.9224 5.9224 5.9312 5.9312 6.8175 6.8175 6.8289 6.8289 7.0122 7.0122 7.0480 7.0480 11.6887 11.6887 11.7982 11.7982 12.5488 12.5488 12.7187 12.7187 k = 0.0000 0.5000-0.0000 ( 3128 PWs) bands (ev): -8.4152 -8.4152 -8.4152 -8.4152 1.8925 1.8925 1.8925 1.8925 2.7285 2.7285 2.7285 2.7285 3.3275 3.3275 3.3275 3.3275 5.5848 5.5848 5.5848 5.5848 5.8030 5.8030 5.8030 5.8030 5.9261 5.9261 5.9261 5.9261 6.8232 6.8232 6.8232 6.8232 7.0296 7.0296 7.0296 7.0296 11.7460 11.7460 11.7460 11.7460 12.6325 12.6325 12.6325 12.6325 k = 0.0000 0.5000-0.0000 ( 3128 PWs) bands (ev): -8.4152 -8.4152 -8.4152 -8.4152 1.8925 1.8925 1.8925 1.8925 2.7285 2.7285 2.7285 2.7285 3.3275 3.3275 3.3275 3.3275 5.5848 5.5848 5.5848 5.5848 5.8030 5.8030 5.8030 5.8030 5.9261 5.9261 5.9261 5.9261 6.8232 6.8232 6.8232 6.8232 7.0296 7.0296 7.0296 7.0296 11.7460 11.7460 11.7460 11.7460 12.6325 12.6325 12.6325 12.6325 k = 0.0125 0.5000-0.0000 ( 3130 PWs) bands (ev): -8.4150 -8.4150 -8.4149 -8.4149 1.8903 1.8903 1.8920 1.8920 2.7244 2.7244 2.7333 2.7333 3.3245 3.3245 3.3321 3.3321 5.5808 5.5808 5.5875 5.5875 5.7980 5.7980 5.8076 5.8076 5.9228 5.9228 5.9297 5.9297 6.8214 6.8214 6.8237 6.8237 7.0249 7.0249 7.0327 7.0327 11.7438 11.7438 11.7485 11.7485 12.6335 12.6335 12.6384 12.6384 k = 0.0250 0.5000-0.0000 ( 3126 PWs) bands (ev): -8.4142 -8.4142 -8.4141 -8.4141 1.8856 1.8856 1.8890 1.8890 2.7211 2.7211 2.7388 2.7388 3.3229 3.3229 3.3380 3.3380 5.5756 5.5756 5.5886 5.5886 5.7932 5.7932 5.8113 5.8113 5.9203 5.9203 5.9334 5.9334 6.8183 6.8183 6.8228 6.8228 7.0187 7.0187 7.0341 7.0341 11.7419 11.7419 11.7511 11.7511 12.6417 12.6417 12.6511 12.6511 k = 0.0375 0.5000-0.0000 ( 3126 PWs) bands (ev): -8.4129 -8.4129 -8.4127 -8.4127 1.8784 1.8784 1.8833 1.8833 2.7186 2.7186 2.7449 2.7449 3.3229 3.3229 3.3454 3.3454 5.5694 5.5694 5.5882 5.5882 5.7887 5.7887 5.8134 5.8134 5.9192 5.9192 5.9370 5.9370 6.8140 6.8140 6.8205 6.8205 7.0110 7.0110 7.0340 7.0340 11.7398 11.7398 11.7530 11.7530 12.6576 12.6576 12.6710 12.6710 k = 0.0500 0.5000-0.0000 ( 3130 PWs) bands (ev): -8.4111 -8.4111 -8.4109 -8.4109 1.8687 1.8687 1.8749 1.8749 2.7172 2.7172 2.7515 2.7515 3.3245 3.3245 3.3539 3.3539 5.5624 5.5624 5.5861 5.5861 5.7843 5.7843 5.8128 5.8128 5.9201 5.9201 5.9407 5.9407 6.8083 6.8083 6.8168 6.8168 7.0021 7.0021 7.0325 7.0325 11.7369 11.7369 11.7535 11.7535 12.6816 12.6816 12.6981 12.6981 k = 0.0625 0.5000-0.0000 ( 3130 PWs) bands (ev): -8.4088 -8.4088 -8.4085 -8.4085 1.8565 1.8565 1.8640 1.8640 2.7169 2.7169 2.7587 2.7587 3.3275 3.3275 3.3637 3.3637 5.5550 5.5550 5.5827 5.5827 5.7800 5.7800 5.8090 5.8090 5.9236 5.9236 5.9446 5.9446 6.8014 6.8014 6.8116 6.8116 6.9922 6.9922 7.0296 7.0296 11.7323 11.7323 11.7515 11.7515 12.7141 12.7141 12.7326 12.7326 k = 0.0750 0.5000-0.0000 ( 3136 PWs) bands (ev): -8.4060 -8.4060 -8.4056 -8.4056 1.8420 1.8420 1.8504 1.8504 2.7178 2.7178 2.7665 2.7665 3.3320 3.3320 3.3744 3.3744 5.5472 5.5472 5.5780 5.5780 5.7753 5.7753 5.8019 5.8019 5.9295 5.9295 5.9487 5.9487 6.7933 6.7933 6.8050 6.8050 6.9815 6.9815 7.0256 7.0256 11.7254 11.7254 11.7461 11.7461 12.7552 12.7552 12.7744 12.7744 k = 0.0875 0.5000-0.0000 ( 3136 PWs) bands (ev): -8.4026 -8.4026 -8.4022 -8.4022 1.8251 1.8251 1.8343 1.8343 2.7200 2.7200 2.7750 2.7750 3.3378 3.3378 3.3862 3.3862 5.5393 5.5393 5.5724 5.5724 5.7701 5.7701 5.7918 5.7918 5.9375 5.9375 5.9532 5.9532 6.7841 6.7841 6.7969 6.7969 6.9703 6.9703 7.0207 7.0207 11.7153 11.7153 11.7368 11.7368 12.8046 12.8046 12.8228 12.8228 k = 0.1000 0.5000-0.0000 ( 3144 PWs) bands (ev): -8.3989 -8.3989 -8.3984 -8.3984 1.8060 1.8060 1.8157 1.8157 2.7236 2.7236 2.7842 2.7842 3.3449 3.3449 3.3987 3.3987 5.5314 5.5314 5.5659 5.5659 5.7640 5.7640 5.7790 5.7790 5.9471 5.9471 5.9581 5.9581 6.7738 6.7738 6.7873 6.7873 6.9589 6.9589 7.0149 7.0149 11.7016 11.7016 11.7229 11.7229 12.8608 12.8608 12.8765 12.8765 k = 0.1125 0.5000-0.0000 ( 3144 PWs) bands (ev): -8.3946 -8.3946 -8.3941 -8.3941 1.7848 1.7848 1.7947 1.7947 2.7287 2.7287 2.7942 2.7942 3.3532 3.3532 3.4120 3.4120 5.5238 5.5238 5.5589 5.5589 5.7569 5.7569 5.7641 5.7641 5.9578 5.9578 5.9637 5.9637 6.7626 6.7626 6.7764 6.7764 6.9475 6.9475 7.0085 7.0085 11.6840 11.6840 11.7044 11.7044 12.9214 12.9214 12.9327 12.9327 k = 0.1250 0.5000-0.0000 ( 3144 PWs) bands (ev): -8.3900 -8.3900 -8.3894 -8.3894 1.7615 1.7615 1.7715 1.7715 2.7352 2.7352 2.8049 2.8049 3.3625 3.3625 3.4258 3.4258 5.5165 5.5165 5.5516 5.5516 5.7475 5.7475 5.7487 5.7487 5.9692 5.9692 5.9698 5.9698 6.7506 6.7506 6.7642 6.7642 6.9363 6.9363 7.0016 7.0016 11.6625 11.6625 11.6814 11.6814 12.9823 12.9823 12.9874 12.9874 k = 0.1375 0.5000-0.0000 ( 3144 PWs) bands (ev): -8.3850 -8.3850 -8.3844 -8.3844 1.7363 1.7363 1.7462 1.7462 2.7431 2.7431 2.8165 2.8165 3.3727 3.3727 3.4402 3.4402 5.5097 5.5097 5.5440 5.5440 5.7293 5.7293 5.7394 5.7394 5.9764 5.9764 5.9811 5.9811 6.7378 6.7378 6.7509 6.7509 6.9253 6.9253 6.9942 6.9942 11.6372 11.6372 11.6541 11.6541 13.0341 13.0341 13.0372 13.0372 k = 0.1500 0.5000-0.0000 ( 3144 PWs) bands (ev): -8.3795 -8.3795 -8.3789 -8.3789 1.7094 1.7094 1.7189 1.7189 2.7526 2.7526 2.8290 2.8290 3.3838 3.3838 3.4549 3.4549 5.5035 5.5035 5.5363 5.5363 5.7099 5.7099 5.7292 5.7292 5.9835 5.9835 5.9931 5.9931 6.7245 6.7245 6.7367 6.7367 6.9146 6.9146 6.9865 6.9865 11.6083 11.6083 11.6230 11.6230 13.0647 13.0647 13.0769 13.0769 k = 0.1625 0.5000-0.0000 ( 3148 PWs) bands (ev): -8.3738 -8.3738 -8.3731 -8.3731 1.6809 1.6809 1.6900 1.6900 2.7634 2.7634 2.8424 2.8424 3.3954 3.3954 3.4699 3.4699 5.4980 5.4980 5.5286 5.5286 5.6895 5.6895 5.7181 5.7181 5.9908 5.9908 6.0052 6.0052 6.7107 6.7107 6.7217 6.7217 6.9041 6.9041 6.9785 6.9785 11.5762 11.5762 11.5884 11.5884 13.0708 13.0708 13.0916 13.0916 k = 0.1750 0.5000-0.0000 ( 3152 PWs) bands (ev): -8.3678 -8.3678 -8.3670 -8.3670 1.6509 1.6509 1.6596 1.6596 2.7756 2.7756 2.8567 2.8567 3.4077 3.4077 3.4850 3.4850 5.4933 5.4933 5.5209 5.5209 5.6684 5.6684 5.7064 5.7064 5.9982 5.9982 6.0171 6.0171 6.6965 6.6965 6.7062 6.7062 6.8940 6.8940 6.9702 6.9702 11.5412 11.5412 11.5509 11.5509 13.0479 13.0479 13.0745 13.0745 k = 0.1875 0.5000-0.0000 ( 3152 PWs) bands (ev): -8.3614 -8.3614 -8.3607 -8.3607 1.6198 1.6198 1.6278 1.6278 2.7890 2.7890 2.8718 2.8718 3.4203 3.4203 3.5002 3.5002 5.4894 5.4894 5.5131 5.5131 5.6467 5.6467 5.6945 5.6945 6.0058 6.0058 6.0289 6.0289 6.6821 6.6821 6.6903 6.6903 6.8841 6.8841 6.9617 6.9617 11.5038 11.5038 11.5110 11.5110 12.9978 12.9978 13.0268 13.0268 k = 0.2000 0.5000-0.0000 ( 3152 PWs) bands (ev): -8.3549 -8.3549 -8.3541 -8.3541 1.5876 1.5876 1.5950 1.5950 2.8037 2.8037 2.8878 2.8878 3.4332 3.4332 3.5153 3.5153 5.4864 5.4864 5.5051 5.5051 5.6246 5.6246 5.6827 5.6827 6.0132 6.0132 6.0403 6.0403 6.6674 6.6674 6.6742 6.6742 6.8745 6.8745 6.9530 6.9530 11.4643 11.4643 11.4690 11.4690 12.9269 12.9269 12.9559 12.9559 k = 0.2125 0.5000-0.0000 ( 3152 PWs) bands (ev): -8.3481 -8.3481 -8.3474 -8.3474 1.5546 1.5546 1.5613 1.5613 2.8195 2.8195 2.9046 2.9046 3.4464 3.4464 3.5303 3.5303 5.4844 5.4844 5.4970 5.4970 5.6024 5.6024 5.6713 5.6713 6.0205 6.0205 6.0513 6.0513 6.6526 6.6526 6.6580 6.6580 6.8651 6.8651 6.9441 6.9441 11.4232 11.4232 11.4254 11.4254 12.8422 12.8422 12.8700 12.8700 k = 0.2250 0.5000-0.0000 ( 3140 PWs) bands (ev): -8.3412 -8.3412 -8.3404 -8.3404 1.5210 1.5210 1.5270 1.5270 2.8364 2.8364 2.9221 2.9221 3.4595 3.4595 3.5450 3.5450 5.4834 5.4834 5.4884 5.4884 5.5802 5.5802 5.6608 5.6608 6.0276 6.0276 6.0619 6.0619 6.6378 6.6378 6.6419 6.6419 6.8560 6.8560 6.9351 6.9351 11.3806 11.3806 11.3808 11.3808 12.7497 12.7497 12.7759 12.7759 k = 0.2375 0.5000-0.0000 ( 3136 PWs) bands (ev): -8.3342 -8.3342 -8.3334 -8.3334 1.4870 1.4870 1.4924 1.4924 2.8541 2.8541 2.9402 2.9402 3.4727 3.4727 3.5594 3.5594 5.4793 5.4793 5.4834 5.4834 5.5583 5.5583 5.6515 5.6515 6.0343 6.0343 6.0720 6.0720 6.6228 6.6228 6.6257 6.6257 6.8470 6.8470 6.9259 6.9259 11.3350 11.3350 11.3374 11.3374 12.6534 12.6534 12.6778 12.6778 k = 0.2500 0.5000-0.0000 ( 3134 PWs) bands (ev): -8.3271 -8.3271 -8.3263 -8.3263 1.4528 1.4528 1.4576 1.4576 2.8727 2.8727 2.9589 2.9589 3.4856 3.4856 3.5732 3.5732 5.4694 5.4694 5.4840 5.4840 5.5370 5.5370 5.6438 5.6438 6.0406 6.0406 6.0815 6.0815 6.6078 6.6078 6.6095 6.6095 6.8384 6.8384 6.9166 6.9166 11.2889 11.2889 11.2935 11.2935 12.5560 12.5560 12.5789 12.5789 k = 0.2625 0.5000-0.0000 ( 3124 PWs) bands (ev): -8.3200 -8.3200 -8.3192 -8.3192 1.4187 1.4187 1.4229 1.4229 2.8920 2.8920 2.9780 2.9780 3.4984 3.4984 3.5866 3.5866 5.4587 5.4587 5.4842 5.4842 5.5177 5.5177 5.6379 5.6379 6.0466 6.0466 6.0906 6.0906 6.5926 6.5926 6.5934 6.5934 6.8301 6.8301 6.9073 6.9073 11.2428 11.2428 11.2492 11.2492 12.4595 12.4595 12.4810 12.4810 k = 0.2750 0.5000-0.0000 ( 3128 PWs) bands (ev): -8.3129 -8.3129 -8.3121 -8.3121 1.3849 1.3849 1.3885 1.3885 2.9118 2.9118 2.9974 2.9974 3.5108 3.5108 3.5992 3.5992 5.4472 5.4472 5.4795 5.4795 5.5049 5.5049 5.6339 5.6339 6.0522 6.0522 6.0990 6.0990 6.5772 6.5772 6.5773 6.5773 6.8221 6.8221 6.8978 6.8978 11.1967 11.1967 11.2050 11.2050 12.3651 12.3651 12.3854 12.3854 k = 0.2875 0.5000-0.0000 ( 3124 PWs) bands (ev): -8.3059 -8.3059 -8.3051 -8.3051 1.3515 1.3515 1.3546 1.3546 2.9321 2.9321 3.0170 3.0170 3.5228 3.5228 3.6111 3.6111 5.4349 5.4349 5.4650 5.4650 5.5037 5.5037 5.6319 5.6319 6.0573 6.0573 6.1069 6.1069 6.5610 6.5610 6.5619 6.5619 6.8146 6.8146 6.8884 6.8884 11.1512 11.1512 11.1611 11.1611 12.2739 12.2739 12.2931 12.2931 k = 0.3000 0.5000-0.0000 ( 3118 PWs) bands (ev): -8.2989 -8.2989 -8.2982 -8.2982 1.3188 1.3188 1.3214 1.3214 2.9528 2.9528 3.0367 3.0367 3.5344 3.5344 3.6222 3.6222 5.4221 5.4221 5.4468 5.4468 5.5081 5.5081 5.6319 5.6319 6.0622 6.0622 6.1142 6.1142 6.5447 6.5447 6.5462 6.5462 6.8076 6.8076 6.8791 6.8791 11.1065 11.1065 11.1177 11.1177 12.1864 12.1864 12.2047 12.2047 k = 0.3125 0.5000-0.0000 ( 3118 PWs) bands (ev): -8.2921 -8.2921 -8.2914 -8.2914 1.2870 1.2870 1.2892 1.2892 2.9736 2.9736 3.0562 3.0562 3.5455 3.5455 3.6323 3.6323 5.4088 5.4088 5.4282 5.4282 5.5148 5.5148 5.6335 5.6335 6.0667 6.0667 6.1210 6.1210 6.5283 6.5283 6.5302 6.5302 6.8011 6.8011 6.8700 6.8700 11.0628 11.0628 11.0752 11.0752 12.1032 12.1032 12.1206 12.1206 k = 0.3250 0.5000-0.0000 ( 3112 PWs) bands (ev): -8.2856 -8.2856 -8.2848 -8.2848 1.2563 1.2563 1.2581 1.2581 2.9945 2.9945 3.0754 3.0754 3.5560 3.5560 3.6415 3.6415 5.3954 5.3954 5.4102 5.4102 5.5229 5.5229 5.6367 5.6367 6.0710 6.0710 6.1274 6.1274 6.5117 6.5117 6.5140 6.5140 6.7953 6.7953 6.8610 6.8610 11.0204 11.0204 11.0338 11.0338 12.0247 12.0247 12.0412 12.0412 k = 0.3375 0.5000-0.0000 ( 3108 PWs) bands (ev): -8.2792 -8.2792 -8.2785 -8.2785 1.2268 1.2268 1.2283 1.2283 3.0153 3.0153 3.0942 3.0942 3.5660 3.5660 3.6496 3.6496 5.3820 5.3820 5.3928 5.3928 5.5323 5.5323 5.6412 5.6412 6.0753 6.0753 6.1333 6.1333 6.4950 6.4950 6.4974 6.4974 6.7901 6.7901 6.8524 6.8524 10.9796 10.9796 10.9936 10.9936 11.9512 11.9512 11.9669 11.9669 k = 0.3500 0.5000-0.0000 ( 3112 PWs) bands (ev): -8.2731 -8.2731 -8.2724 -8.2724 1.1988 1.1988 1.2000 1.2000 3.0359 3.0359 3.1123 3.1123 3.5755 3.5755 3.6566 3.6566 5.3688 5.3688 5.3765 5.3765 5.5426 5.5426 5.6466 5.6466 6.0795 6.0795 6.1389 6.1389 6.4781 6.4781 6.4805 6.4805 6.7855 6.7855 6.8440 6.8440 10.9406 10.9406 10.9551 10.9551 11.8829 11.8829 11.8977 11.8977 k = 0.3625 0.5000-0.0000 ( 3112 PWs) bands (ev): -8.2673 -8.2673 -8.2667 -8.2667 1.1724 1.1724 1.1734 1.1734 3.0562 3.0562 3.1295 3.1295 3.5844 3.5844 3.6625 3.6625 5.3559 5.3559 5.3611 5.3611 5.5538 5.5538 5.6528 5.6528 6.0840 6.0840 6.1441 6.1441 6.4610 6.4610 6.4632 6.4632 6.7816 6.7816 6.8360 6.8360 10.9038 10.9038 10.9183 10.9183 11.8199 11.8199 11.8339 11.8339 k = 0.3750 0.5000-0.0000 ( 3110 PWs) bands (ev): -8.2619 -8.2619 -8.2613 -8.2613 1.1478 1.1478 1.1485 1.1485 3.0759 3.0759 3.1456 3.1456 3.5928 3.5928 3.6673 3.6673 5.3437 5.3437 5.3469 5.3469 5.5658 5.5658 5.6593 5.6593 6.0887 6.0887 6.1491 6.1491 6.4440 6.4440 6.4457 6.4457 6.7784 6.7784 6.8285 6.8285 10.8693 10.8693 10.8837 10.8837 11.7625 11.7625 11.7755 11.7755 k = 0.3875 0.5000-0.0000 ( 3108 PWs) bands (ev): -8.2569 -8.2569 -8.2564 -8.2564 1.1250 1.1250 1.1256 1.1256 3.0950 3.0950 3.1605 3.1605 3.6007 3.6007 3.6709 3.6709 5.3322 5.3322 5.3338 5.3338 5.5782 5.5782 5.6659 5.6659 6.0940 6.0940 6.1538 6.1538 6.4270 6.4270 6.4280 6.4280 6.7759 6.7759 6.8213 6.8213 10.8374 10.8374 10.8513 10.8513 11.7105 11.7105 11.7226 11.7226 k = 0.4000 0.5000-0.0000 ( 3104 PWs) bands (ev): -8.2523 -8.2523 -8.2518 -8.2518 1.1043 1.1043 1.1047 1.1047 3.1132 3.1132 3.1739 3.1739 3.6082 3.6082 3.6733 3.6733 5.3215 5.3215 5.3220 5.3220 5.5910 5.5910 5.6721 5.6721 6.0998 6.0998 6.1583 6.1583 6.4102 6.4102 6.4103 6.4103 6.7741 6.7741 6.8148 6.8148 10.8083 10.8083 10.8215 10.8215 11.6642 11.6642 11.6752 11.6752 k = 0.4125 0.5000-0.0000 ( 3104 PWs) bands (ev): -8.2482 -8.2482 -8.2477 -8.2477 1.0858 1.0858 1.0861 1.0861 3.1304 3.1304 3.1856 3.1856 3.6154 3.6154 3.6746 3.6746 5.3115 5.3115 5.3117 5.3117 5.6039 5.6039 5.6777 5.6777 6.1064 6.1064 6.1626 6.1626 6.3927 6.3927 6.3940 6.3940 6.7729 6.7729 6.8087 6.8087 10.7822 10.7822 10.7944 10.7944 11.6235 11.6235 11.6333 11.6333 k = 0.4250 0.5000-0.0000 ( 3100 PWs) bands (ev): -8.2445 -8.2445 -8.2442 -8.2442 1.0695 1.0695 1.0697 1.0697 3.1464 3.1464 3.1955 3.1955 3.6222 3.6222 3.6748 3.6748 5.3024 5.3024 5.3031 5.3031 5.6167 5.6167 5.6824 5.6824 6.1137 6.1137 6.1666 6.1666 6.3757 6.3757 6.3783 6.3783 6.7723 6.7723 6.8031 6.8031 10.7593 10.7593 10.7703 10.7703 11.5884 11.5884 11.5970 11.5970 k = 0.4375 0.5000-0.0000 ( 3104 PWs) bands (ev): -8.2414 -8.2414 -8.2411 -8.2411 1.0555 1.0555 1.0557 1.0557 3.1611 3.1611 3.2033 3.2033 3.6288 3.6288 3.6740 3.6740 5.2946 5.2946 5.2955 5.2955 5.6291 5.6291 5.6857 5.6857 6.1219 6.1219 6.1700 6.1700 6.3597 6.3597 6.3635 6.3635 6.7722 6.7722 6.7979 6.7979 10.7398 10.7398 10.7493 10.7493 11.5589 11.5589 11.5662 11.5662 k = 0.4500 0.5000-0.0000 ( 3100 PWs) bands (ev): -8.2388 -8.2388 -8.2385 -8.2385 1.0440 1.0440 1.0441 1.0441 3.1743 3.1743 3.2089 3.2089 3.6351 3.6351 3.6722 3.6722 5.2883 5.2883 5.2892 5.2892 5.6410 5.6410 5.6876 5.6876 6.1307 6.1307 6.1726 6.1726 6.3453 6.3453 6.3500 6.3500 6.7727 6.7727 6.7933 6.7933 10.7239 10.7239 10.7317 10.7317 11.5349 11.5349 11.5409 11.5409 k = 0.4625 0.5000-0.0000 ( 3088 PWs) bands (ev): -8.2367 -8.2367 -8.2365 -8.2365 1.0350 1.0350 1.0350 1.0350 3.1858 3.1858 3.2124 3.2124 3.6411 3.6411 3.6696 3.6696 5.2834 5.2834 5.2843 5.2843 5.6520 5.6520 5.6878 5.6878 6.1400 6.1400 6.1739 6.1739 6.3333 6.3333 6.3383 6.3383 6.7737 6.7737 6.7892 6.7892 10.7116 10.7116 10.7176 10.7176 11.5166 11.5166 11.5210 11.5210 k = 0.4750 0.5000-0.0000 ( 3092 PWs) bands (ev): -8.2353 -8.2353 -8.2351 -8.2351 1.0285 1.0285 1.0285 1.0285 3.1955 3.1955 3.2135 3.2135 3.6469 3.6469 3.6662 3.6662 5.2799 5.2799 5.2806 5.2806 5.6619 5.6619 5.6862 5.6862 6.1492 6.1492 6.1732 6.1732 6.3244 6.3244 6.3287 6.3287 6.7752 6.7752 6.7855 6.7855 10.7030 10.7030 10.7071 10.7071 11.5036 11.5036 11.5066 11.5066 k = 0.4875 0.5000-0.0000 ( 3092 PWs) bands (ev): -8.2344 -8.2344 -8.2343 -8.2343 1.0246 1.0246 1.0246 1.0246 3.2033 3.2033 3.2123 3.2123 3.6524 3.6524 3.6621 3.6621 5.2779 5.2779 5.2783 5.2783 5.6704 5.6704 5.6827 5.6827 6.1578 6.1578 6.1703 6.1703 6.3194 6.3194 6.3219 6.3219 6.7771 6.7771 6.7823 6.7823 10.6983 10.6983 10.7004 10.7004 11.4962 11.4962 11.4977 11.4977 k = 0.5000 0.5000-0.0000 ( 3096 PWs) bands (ev): -8.2340 -8.2340 -8.2340 -8.2340 1.0233 1.0233 1.0233 1.0233 3.2089 3.2089 3.2089 3.2089 3.6575 3.6575 3.6575 3.6575 5.2774 5.2774 5.2774 5.2774 5.6774 5.6774 5.6774 5.6774 6.1650 6.1650 6.1650 6.1650 6.3186 6.3186 6.3186 6.3186 6.7795 6.7795 6.7795 6.7795 10.6974 10.6974 10.6974 10.6974 11.4942 11.4942 11.4942 11.4942 k = 0.5000 0.5000-0.0000 ( 3096 PWs) bands (ev): -8.2340 -8.2340 -8.2340 -8.2340 1.0233 1.0233 1.0233 1.0233 3.2089 3.2089 3.2089 3.2089 3.6575 3.6575 3.6575 3.6575 5.2774 5.2774 5.2774 5.2774 5.6774 5.6774 5.6774 5.6774 6.1650 6.1650 6.1650 6.1650 6.3186 6.3186 6.3186 6.3186 6.7795 6.7795 6.7795 6.7795 10.6974 10.6974 10.6974 10.6974 11.4942 11.4942 11.4942 11.4942 k = 0.4912 0.4912-0.0000 ( 3090 PWs) bands (ev): -8.2348 -8.2348 -8.2339 -8.2339 1.0244 1.0244 1.0248 1.0248 3.2032 3.2032 3.2124 3.2124 3.6524 3.6524 3.6621 3.6621 5.2779 5.2779 5.2782 5.2782 5.6705 5.6705 5.6827 5.6827 6.1578 6.1578 6.1704 6.1704 6.3190 6.3190 6.3223 6.3223 6.7771 6.7771 6.7823 6.7823 10.6972 10.6972 10.7014 10.7014 11.4946 11.4946 11.4992 11.4992 k = 0.4825 0.4825-0.0000 ( 3086 PWs) bands (ev): -8.2369 -8.2369 -8.2334 -8.2334 1.0277 1.0277 1.0292 1.0292 3.1950 3.1950 3.2141 3.2141 3.6469 3.6469 3.6663 3.6663 5.2799 5.2799 5.2805 5.2805 5.6620 5.6620 5.6862 5.6862 6.1487 6.1487 6.1739 6.1739 6.3218 6.3218 6.3310 6.3310 6.7752 6.7752 6.7855 6.7855 10.6975 10.6975 10.7124 10.7124 11.4961 11.4961 11.5138 11.5138 k = 0.4737 0.4737-0.0000 ( 3086 PWs) bands (ev): -8.2406 -8.2406 -8.2326 -8.2326 1.0332 1.0332 1.0365 1.0365 3.1839 3.1839 3.2145 3.2145 3.6409 3.6409 3.6701 3.6701 5.2833 5.2833 5.2842 5.2842 5.6520 5.6520 5.6880 5.6880 6.1385 6.1385 6.1760 6.1760 6.3265 6.3265 6.3444 6.3444 6.7736 6.7736 6.7892 6.7892 10.6982 10.6982 10.7307 10.7307 11.4985 11.4985 11.5379 11.5379 k = 0.4649 0.4649-0.0000 ( 3100 PWs) bands (ev): -8.2456 -8.2456 -8.2316 -8.2316 1.0410 1.0410 1.0467 1.0467 3.1696 3.1696 3.2136 3.2136 3.6345 3.6345 3.6734 3.6734 5.2880 5.2880 5.2892 5.2892 5.6408 5.6408 5.6879 5.6879 6.1275 6.1275 6.1770 6.1770 6.3331 6.3331 6.3614 6.3614 6.7723 6.7723 6.7932 6.7932 10.6992 10.6992 10.7562 10.7562 11.5020 11.5020 11.5711 11.5711 k = 0.4561 0.4561-0.0000 ( 3096 PWs) bands (ev): -8.2521 -8.2521 -8.2302 -8.2302 1.0509 1.0509 1.0598 1.0598 3.1520 3.1520 3.2119 3.2119 3.6278 3.6278 3.6765 3.6765 5.2942 5.2942 5.2957 5.2957 5.6286 5.6286 5.6862 5.6862 6.1164 6.1164 6.1774 6.1774 6.3414 6.3414 6.3813 6.3813 6.7714 6.7714 6.7978 6.7978 10.7008 10.7008 10.7886 10.7886 11.5065 11.5065 11.6134 11.6134 k = 0.4474 0.4474-0.0000 ( 3096 PWs) bands (ev): -8.2600 -8.2600 -8.2286 -8.2286 1.0630 1.0630 1.0758 1.0758 3.1310 3.1310 3.2093 3.2093 3.6207 3.6207 3.6792 3.6792 5.3016 5.3016 5.3035 5.3035 5.6154 5.6154 5.6829 5.6829 6.1055 6.1055 6.1771 6.1771 6.3514 6.3514 6.4034 6.4034 6.7708 6.7708 6.8028 6.8028 10.7031 10.7031 10.8279 10.8279 11.5118 11.5118 11.6644 11.6644 k = 0.4386 0.4386-0.0000 ( 3100 PWs) bands (ev): -8.2692 -8.2692 -8.2266 -8.2266 1.0772 1.0772 1.0945 1.0945 3.1067 3.1067 3.2060 3.2060 3.6135 3.6135 3.6816 3.6816 5.3102 5.3102 5.3126 5.3126 5.6016 5.6016 5.6782 5.6782 6.0951 6.0951 6.1766 6.1766 6.3629 6.3629 6.4273 6.4273 6.7703 6.7703 6.8080 6.8080 10.7062 10.7062 10.8736 10.8736 11.5182 11.5182 11.7235 11.7235 k = 0.4298 0.4298-0.0000 ( 3100 PWs) bands (ev): -8.2797 -8.2797 -8.2244 -8.2244 1.0936 1.0936 1.1161 1.1161 3.0791 3.0791 3.2020 3.2020 3.6061 3.6061 3.6836 3.6836 5.3199 5.3199 5.3231 5.3231 5.5873 5.5873 5.6724 5.6724 6.0853 6.0853 6.1758 6.1758 6.3759 6.3759 6.4527 6.4527 6.7702 6.7702 6.8136 6.8136 10.7101 10.7101 10.9255 10.9255 11.5255 11.5255 11.7907 11.7907 k = 0.4211 0.4211-0.0000 ( 3104 PWs) bands (ev): -8.2914 -8.2914 -8.2219 -8.2219 1.1122 1.1122 1.1403 1.1403 3.0482 3.0482 3.1975 3.1975 3.5987 3.5987 3.6854 3.6854 5.3307 5.3307 5.3349 5.3349 5.5727 5.5727 5.6655 5.6655 6.0763 6.0763 6.1748 6.1748 6.3901 6.3901 6.4793 6.4793 6.7702 6.7702 6.8193 6.8193 10.7147 10.7147 10.9833 10.9833 11.5336 11.5336 11.8654 11.8654 k = 0.4123 0.4123-0.0000 ( 3102 PWs) bands (ev): -8.3044 -8.3044 -8.2191 -8.2191 1.1328 1.1328 1.1672 1.1672 3.0143 3.0143 3.1923 3.1923 3.5913 3.5913 3.6868 3.6868 5.3422 5.3422 5.3481 5.3481 5.5580 5.5580 5.6580 5.6580 6.0682 6.0682 6.1737 6.1737 6.4055 6.4055 6.5069 6.5069 6.7704 6.7704 6.8252 6.8252 10.7200 10.7200 11.0464 11.0464 11.5428 11.5428 11.9473 11.9473 k = 0.4035 0.4035-0.0000 ( 3108 PWs) bands (ev): -8.3185 -8.3185 -8.2161 -8.2161 1.1554 1.1554 1.1968 1.1968 2.9775 2.9775 3.1867 3.1867 3.5839 3.5839 3.6879 3.6879 5.3545 5.3545 5.3624 5.3624 5.5433 5.5433 5.6501 5.6501 6.0610 6.0610 6.1724 6.1724 6.4219 6.4219 6.5354 6.5354 6.7708 6.7708 6.8313 6.8313 10.7259 10.7259 11.1146 11.1146 11.5528 11.5528 12.0362 12.0362 k = 0.3947 0.3947-0.0000 ( 3104 PWs) bands (ev): -8.3337 -8.3337 -8.2128 -8.2128 1.1801 1.1801 1.2288 1.2288 2.9381 2.9381 3.1805 3.1805 3.5766 3.5766 3.6887 3.6887 5.3672 5.3672 5.3781 5.3781 5.5287 5.5287 5.6421 5.6421 6.0547 6.0547 6.1711 6.1711 6.4393 6.4393 6.5648 6.5648 6.7715 6.7715 6.8374 6.8374 10.7321 10.7321 11.1871 11.1871 11.5638 11.5638 12.1317 12.1317 k = 0.3860 0.3860-0.0000 ( 3108 PWs) bands (ev): -8.3500 -8.3500 -8.2093 -8.2093 1.2068 1.2068 1.2634 1.2634 2.8962 2.8962 3.1739 3.1739 3.5695 3.5695 3.6891 3.6891 5.3800 5.3800 5.3949 5.3949 5.5144 5.5144 5.6345 5.6345 6.0493 6.0493 6.1698 6.1698 6.4574 6.4574 6.5948 6.5948 6.7725 6.7725 6.8435 6.8435 10.7385 10.7385 11.2635 11.2635 11.5757 11.5757 12.2335 12.2335 k = 0.3772 0.3772-0.0000 ( 3116 PWs) bands (ev): -8.3672 -8.3672 -8.2056 -8.2056 1.2354 1.2354 1.3003 1.3003 2.8521 2.8521 3.1669 3.1669 3.5625 3.5625 3.6892 3.6892 5.3928 5.3928 5.4127 5.4127 5.5005 5.5005 5.6278 5.6278 6.0448 6.0448 6.1684 6.1684 6.4762 6.4762 6.6253 6.6253 6.7737 6.7737 6.8497 6.8497 10.7446 10.7446 11.3429 11.3429 11.5887 11.5887 12.3413 12.3413 k = 0.3684 0.3684-0.0000 ( 3122 PWs) bands (ev): -8.3853 -8.3853 -8.2016 -8.2016 1.2659 1.2659 1.3395 1.3395 2.8061 2.8061 3.1595 3.1595 3.5557 3.5557 3.6888 3.6888 5.4049 5.4049 5.4316 5.4316 5.4869 5.4869 5.6225 5.6225 6.0413 6.0413 6.1671 6.1671 6.4955 6.4955 6.6563 6.6563 6.7754 6.7754 6.8559 6.8559 10.7503 10.7503 11.4243 11.4243 11.6030 11.6030 12.4549 12.4549 k = 0.3596 0.3596-0.0000 ( 3118 PWs) bands (ev): -8.4043 -8.4043 -8.1975 -8.1975 1.2982 1.2982 1.3809 1.3809 2.7585 2.7585 3.1519 3.1519 3.5491 3.5491 3.6881 3.6881 5.4159 5.4159 5.4512 5.4512 5.4740 5.4740 5.6192 5.6192 6.0389 6.0389 6.1658 6.1658 6.5151 6.5151 6.6877 6.6877 6.7776 6.7776 6.8621 6.8621 10.7550 10.7550 11.5057 11.5057 11.6196 11.6196 12.5739 12.5739 k = 0.3509 0.3509-0.0000 ( 3128 PWs) bands (ev): -8.4240 -8.4240 -8.1931 -8.1931 1.3324 1.3324 1.4245 1.4245 2.7094 2.7094 3.1440 3.1440 3.5426 3.5426 3.6870 3.6870 5.4247 5.4247 5.4608 5.4608 5.4729 5.4729 5.6186 5.6186 6.0373 6.0373 6.1646 6.1646 6.5348 6.5348 6.7192 6.7192 6.7806 6.7806 6.8684 6.8684 10.7585 10.7585 11.5806 11.5806 11.6444 11.6444 12.6980 12.6980 k = 0.3421 0.3421-0.0000 ( 3128 PWs) bands (ev): -8.4444 -8.4444 -8.1886 -8.1886 1.3682 1.3682 1.4701 1.4701 2.6593 2.6593 3.1359 3.1359 3.5364 3.5364 3.6855 3.6855 5.4291 5.4291 5.4520 5.4520 5.4938 5.4938 5.6212 5.6212 6.0368 6.0368 6.1636 6.1636 6.5544 6.5544 6.7500 6.7500 6.7850 6.7850 6.8749 6.8749 10.7603 10.7603 11.6261 11.6261 11.6988 11.6988 12.8269 12.8269 k = 0.3333 0.3333-0.0000 ( 3132 PWs) bands (ev): -8.4654 -8.4654 -8.1839 -8.1839 1.4056 1.4056 1.5175 1.5175 2.6083 2.6083 3.1276 3.1276 3.5302 3.5302 3.6836 3.6836 5.4244 5.4244 5.4501 5.4501 5.5158 5.5158 5.6274 5.6274 6.0370 6.0370 6.1628 6.1628 6.5738 6.5738 6.7752 6.7752 6.7958 6.7958 6.8816 6.8816 10.7598 10.7598 11.6487 11.6487 11.7752 11.7752 12.9604 12.9604 k = 0.3246 0.3246-0.0000 ( 3132 PWs) bands (ev): -8.4869 -8.4869 -8.1791 -8.1791 1.4446 1.4446 1.5668 1.5668 2.5568 2.5568 3.1193 3.1193 3.5242 3.5242 3.6814 3.6814 5.4131 5.4131 5.4530 5.4530 5.5383 5.5383 5.6371 5.6371 6.0383 6.0383 6.1622 6.1622 6.5925 6.5925 6.7865 6.7865 6.8213 6.8213 6.8888 6.8888 10.7566 10.7566 11.6665 11.6665 11.8538 11.8538 13.0981 13.0981 k = 0.3158 0.3158-0.0000 ( 3140 PWs) bands (ev): -8.5089 -8.5089 -8.1742 -8.1742 1.4850 1.4850 1.6176 1.6176 2.5050 2.5050 3.1110 3.1110 3.5184 3.5184 3.6788 3.6788 5.3998 5.3998 5.4566 5.4566 5.5611 5.5611 5.6500 5.6500 6.0403 6.0403 6.1620 6.1620 6.6104 6.6104 6.7935 6.7935 6.8510 6.8510 6.8973 6.8973 10.7502 10.7502 11.6834 11.6834 11.9294 11.9294 13.2398 13.2398 k = 0.3070 0.3070-0.0000 ( 3138 PWs) bands (ev): -8.5313 -8.5313 -8.1691 -8.1691 1.5266 1.5266 1.6699 1.6699 2.4534 2.4534 3.1027 3.1027 3.5127 3.5127 3.6758 3.6758 5.3855 5.3855 5.4604 5.4604 5.5841 5.5841 5.6656 5.6656 6.0432 6.0432 6.1622 6.1622 6.6272 6.6272 6.8009 6.8009 6.8779 6.8779 6.9099 6.9099 10.7401 10.7401 11.6998 11.6998 11.9993 11.9993 13.3850 13.3850 k = 0.2982 0.2982-0.0000 ( 3146 PWs) bands (ev): -8.5539 -8.5539 -8.1640 -8.1640 1.5694 1.5694 1.7234 1.7234 2.4023 2.4023 3.0946 3.0946 3.5070 3.5070 3.6724 3.6724 5.3705 5.3705 5.4645 5.4645 5.6070 5.6070 5.6834 5.6834 6.0468 6.0468 6.1629 6.1629 6.6425 6.6425 6.8095 6.8095 6.8960 6.8960 6.9320 6.9320 10.7258 10.7258 11.7159 11.7159 12.0615 12.0615 13.5336 13.5336 k = 0.2895 0.2895-0.0000 ( 3128 PWs) bands (ev): -8.5768 -8.5768 -8.1587 -8.1587 1.6130 1.6130 1.7778 1.7778 2.3524 2.3524 3.0866 3.0866 3.5016 3.5016 3.6688 3.6688 5.3550 5.3550 5.4695 5.4695 5.6299 5.6299 5.7029 5.7029 6.0512 6.0512 6.1642 6.1642 6.6561 6.6561 6.8196 6.8196 6.9071 6.9071 6.9616 6.9616 10.7070 10.7070 11.7317 11.7317 12.1140 12.1140 13.6851 13.6851 k = 0.2807 0.2807-0.0000 ( 3138 PWs) bands (ev): -8.5999 -8.5999 -8.1534 -8.1534 1.6571 1.6571 1.8327 1.8327 2.3043 2.3043 3.0789 3.0789 3.4962 3.4962 3.6648 3.6648 5.3390 5.3390 5.4755 5.4755 5.6524 5.6524 5.7237 5.7237 6.0561 6.0561 6.1661 6.1661 6.6679 6.6679 6.8310 6.8310 6.9161 6.9161 6.9933 6.9933 10.6831 10.6831 11.7469 11.7469 12.1549 12.1549 13.8392 13.8392 k = 0.2719 0.2719-0.0000 ( 3146 PWs) bands (ev): -8.6231 -8.6231 -8.1481 -8.1481 1.7011 1.7011 1.8871 1.8871 2.2594 2.2594 3.0715 3.0715 3.4909 3.4909 3.6605 3.6605 5.3227 5.3227 5.4827 5.4827 5.6744 5.6744 5.7455 5.7455 6.0615 6.0615 6.1689 6.1689 6.6778 6.6778 6.8438 6.8438 6.9248 6.9248 7.0258 7.0258 10.6539 10.6539 11.7614 11.7614 12.1826 12.1826 13.9955 13.9955 k = 0.2632 0.2632-0.0000 ( 3138 PWs) bands (ev): -8.6462 -8.6462 -8.1427 -8.1427 1.7441 1.7441 1.9395 1.9395 2.2203 2.2203 3.0644 3.0644 3.4857 3.4857 3.6560 3.6560 5.3061 5.3061 5.4914 5.4914 5.6959 5.6959 5.7680 5.7680 6.0673 6.0673 6.1726 6.1726 6.6861 6.6861 6.8578 6.8578 6.9337 6.9337 7.0585 7.0585 10.6191 10.6191 11.7750 11.7750 12.1963 12.1963 14.1536 14.1536 k = 0.2544 0.2544-0.0000 ( 3138 PWs) bands (ev): -8.6693 -8.6693 -8.1373 -8.1373 1.7845 1.7845 1.9860 1.9860 2.1924 2.1924 3.0578 3.0578 3.4806 3.4806 3.6513 3.6513 5.2893 5.2893 5.5016 5.5016 5.7166 5.7166 5.7908 5.7908 6.0736 6.0736 6.1773 6.1773 6.6929 6.6929 6.8725 6.8725 6.9430 6.9430 7.0910 7.0910 10.5785 10.5785 11.7873 11.7873 12.1959 12.1959 14.3129 14.3129 k = 0.2456 0.2456-0.0000 ( 3142 PWs) bands (ev): -8.6923 -8.6923 -8.1319 -8.1319 1.8185 1.8185 2.0197 2.0197 2.1860 2.1860 3.0516 3.0516 3.4757 3.4757 3.6464 3.6464 5.2724 5.2724 5.5132 5.5132 5.7365 5.7365 5.8136 5.8136 6.0802 6.0802 6.1832 6.1832 6.6985 6.6985 6.8875 6.8875 6.9529 6.9529 7.1233 7.1233 10.5321 10.5321 11.7979 11.7979 12.1818 12.1818 14.4720 14.4720 k = 0.2368 0.2368-0.0000 ( 3142 PWs) bands (ev): -8.7150 -8.7150 -8.1266 -8.1266 1.8402 1.8402 2.0390 2.0390 2.2087 2.2087 3.0459 3.0459 3.4708 3.4708 3.6413 3.6413 5.2554 5.2554 5.5265 5.5265 5.7556 5.7556 5.8362 5.8362 6.0871 6.0871 6.1902 6.1902 6.7030 6.7030 6.9026 6.9026 6.9633 6.9633 7.1553 7.1553 10.4799 10.4799 11.8064 11.8064 12.1555 12.1555 14.4543 14.4543 k = 0.2281 0.2281-0.0000 ( 3142 PWs) bands (ev): -8.7376 -8.7376 -8.1212 -8.1212 1.8427 1.8427 2.0584 2.0584 2.2527 2.2527 3.0407 3.0407 3.4661 3.4661 3.6360 3.6360 5.2384 5.2384 5.5414 5.5414 5.7738 5.7738 5.8583 5.8583 6.0944 6.0944 6.1984 6.1984 6.7066 6.7066 6.9172 6.9172 6.9746 6.9746 7.1868 7.1868 10.4220 10.4220 11.8124 11.8124 12.1188 12.1188 14.3290 14.3290 k = 0.2193 0.2193-0.0000 ( 3138 PWs) bands (ev): -8.7597 -8.7597 -8.1160 -8.1160 1.8263 1.8263 2.0885 2.0885 2.3066 2.3066 3.0361 3.0361 3.4615 3.4615 3.6307 3.6307 5.2216 5.2216 5.5579 5.5579 5.7910 5.7910 5.8795 5.8795 6.1023 6.1023 6.2079 6.2079 6.7096 6.7096 6.9310 6.9310 6.9868 6.9868 7.2178 7.2178 10.3587 10.3587 11.8153 11.8153 12.0741 12.0741 14.2093 14.2093 k = 0.2105 0.2105-0.0000 ( 3134 PWs) bands (ev): -8.7815 -8.7815 -8.1108 -8.1108 1.7980 1.7980 2.1280 2.1280 2.3649 2.3649 3.0322 3.0322 3.4571 3.4571 3.6253 3.6253 5.2048 5.2048 5.5758 5.5758 5.8073 5.8073 5.8997 5.8997 6.1107 6.1107 6.2184 6.2184 6.7120 6.7120 6.9436 6.9436 7.0000 7.0000 7.2483 7.2483 10.2901 10.2901 11.8143 11.8143 12.0236 12.0236 14.0965 14.0965 k = 0.2018 0.2018-0.0000 ( 3134 PWs) bands (ev): -8.8029 -8.8029 -8.1056 -8.1056 1.7636 1.7636 2.1730 2.1730 2.4252 2.4252 3.0289 3.0289 3.4528 3.4528 3.6198 3.6198 5.1883 5.1883 5.5953 5.5953 5.8225 5.8225 5.9184 5.9184 6.1198 6.1198 6.2299 6.2299 6.7140 6.7140 6.9546 6.9546 7.0145 7.0145 7.2780 7.2780 10.2167 10.2167 11.8085 11.8085 11.9700 11.9700 13.9912 13.9912 k = 0.1930 0.1930-0.0000 ( 3138 PWs) bands (ev): -8.8238 -8.8238 -8.1006 -8.1006 1.7265 1.7265 2.2208 2.2208 2.4864 2.4864 3.0262 3.0262 3.4488 3.4488 3.6143 3.6143 5.1720 5.1720 5.6161 5.6161 5.8369 5.8369 5.9355 5.9355 6.1298 6.1298 6.2423 6.2423 6.7155 6.7155 6.9637 6.9637 7.0304 7.0304 7.3069 7.3069 10.1389 10.1389 11.7963 11.7963 11.9161 11.9161 13.8941 13.8941 k = 0.1842 0.1842-0.0000 ( 3138 PWs) bands (ev): -8.8441 -8.8441 -8.0957 -8.0957 1.6886 1.6886 2.2701 2.2701 2.5479 2.5479 3.0243 3.0243 3.4450 3.4450 3.6088 3.6088 5.1561 5.1561 5.6383 5.6383 5.8504 5.8504 5.9510 5.9510 6.1406 6.1406 6.2555 6.2555 6.7167 6.7167 6.9706 6.9706 7.0478 7.0478 7.3351 7.3351 10.0571 10.0571 11.7753 11.7753 11.8657 11.8657 13.8059 13.8059 k = 0.1754 0.1754-0.0000 ( 3134 PWs) bands (ev): -8.8638 -8.8638 -8.0909 -8.0909 1.6507 1.6507 2.3199 2.3199 2.6091 2.6091 3.0231 3.0231 3.4414 3.4414 3.6034 3.6034 5.1404 5.1404 5.6618 5.6618 5.8631 5.8631 5.9647 5.9647 6.1524 6.1524 6.2693 6.2693 6.7177 6.7177 6.9751 6.9751 7.0668 7.0668 7.3624 7.3624 9.9718 9.9718 11.7425 11.7425 11.8226 11.8226 13.7271 13.7271 k = 0.1667 0.1667-0.0000 ( 3134 PWs) bands (ev): -8.8828 -8.8828 -8.0862 -8.0862 1.6135 1.6135 2.3697 2.3697 2.6697 2.6697 3.0227 3.0227 3.4382 3.4382 3.5980 3.5980 5.1252 5.1252 5.6863 5.6863 5.8750 5.8750 5.9766 5.9766 6.1649 6.1649 6.2835 6.2835 6.7183 6.7183 6.9770 6.9770 7.0873 7.0873 7.3888 7.3888 9.8836 9.8836 11.6994 11.6994 11.7865 11.7865 13.6578 13.6578 k = 0.1579 0.1579-0.0000 ( 3138 PWs) bands (ev): -8.9012 -8.9012 -8.0817 -8.0817 1.5773 1.5773 2.4190 2.4190 2.7292 2.7292 3.0231 3.0231 3.4354 3.4354 3.5927 3.5927 5.1104 5.1104 5.7119 5.7119 5.8864 5.8864 5.9870 5.9870 6.1779 6.1779 6.2979 6.2979 6.7188 6.7188 6.9762 6.9762 7.1095 7.1095 7.4141 7.4141 9.7929 9.7929 11.6519 11.6519 11.7525 11.7525 13.5982 13.5982 k = 0.1491 0.1491-0.0000 ( 3138 PWs) bands (ev): -8.9188 -8.9188 -8.0774 -8.0774 1.5424 1.5424 2.4674 2.4674 2.7872 2.7872 3.0245 3.0245 3.4330 3.4330 3.5876 3.5876 5.0960 5.0960 5.7381 5.7381 5.8974 5.8974 5.9961 5.9961 6.1913 6.1913 6.3124 6.3124 6.7191 6.7191 6.9726 6.9726 7.1334 7.1334 7.4385 7.4385 9.7003 9.7003 11.6044 11.6044 11.7169 11.7169 13.5480 13.5480 k = 0.1404 0.1404-0.0000 ( 3138 PWs) bands (ev): -8.9356 -8.9356 -8.0733 -8.0733 1.5090 1.5090 2.5145 2.5145 2.8433 2.8433 3.0270 3.0270 3.4312 3.4312 3.5826 3.5826 5.0822 5.0822 5.7647 5.7647 5.9082 5.9082 6.0041 6.0041 6.2049 6.2049 6.3268 6.3268 6.7192 6.7192 6.9662 6.9662 7.1589 7.1589 7.4617 7.4617 9.6063 9.6063 11.5594 11.5594 11.6785 11.6785 13.5069 13.5069 k = 0.1316 0.1316-0.0000 ( 3146 PWs) bands (ev): -8.9516 -8.9516 -8.0693 -8.0693 1.4771 1.4771 2.5600 2.5600 2.8969 2.8969 3.0309 3.0309 3.4301 3.4301 3.5778 3.5778 5.0688 5.0688 5.7911 5.7911 5.9191 5.9191 6.0115 6.0115 6.2184 6.2184 6.3408 6.3408 6.7192 6.7192 6.9568 6.9568 7.1861 7.1861 7.4838 7.4838 9.5115 9.5115 11.5177 11.5177 11.6374 11.6374 13.4742 13.4742 k = 0.1228 0.1228-0.0000 ( 3140 PWs) bands (ev): -8.9668 -8.9668 -8.0656 -8.0656 1.4470 1.4470 2.6035 2.6035 2.9468 2.9468 3.0369 3.0369 3.4298 3.4298 3.5732 3.5732 5.0562 5.0562 5.8167 5.8167 5.9306 5.9306 6.0188 6.0188 6.2316 6.2316 6.3544 6.3544 6.7189 6.7189 6.9448 6.9448 7.2151 7.2151 7.5048 7.5048 9.4163 9.4163 11.4802 11.4802 11.5940 11.5940 13.4492 13.4492 k = 0.1140 0.1140-0.0000 ( 3144 PWs) bands (ev): -8.9810 -8.9810 -8.0620 -8.0620 1.4187 1.4187 2.6445 2.6445 2.9902 2.9902 3.0474 3.0474 3.4304 3.4304 3.5688 3.5688 5.0441 5.0441 5.8406 5.8406 5.9427 5.9427 6.0268 6.0268 6.2444 6.2444 6.3673 6.3673 6.7184 6.7184 6.9299 6.9299 7.2457 7.2457 7.5246 7.5246 9.3213 9.3213 11.4470 11.4470 11.5490 11.5490 13.4309 13.4309 k = 0.1053 0.1053-0.0000 ( 3150 PWs) bands (ev): -8.9943 -8.9943 -8.0587 -8.0587 1.3923 1.3923 2.6828 2.6828 3.0205 3.0205 3.0687 3.0687 3.4322 3.4322 3.5647 3.5647 5.0327 5.0327 5.8618 5.8618 5.9552 5.9552 6.0368 6.0368 6.2566 6.2566 6.3795 6.3795 6.7174 6.7174 6.9127 6.9127 7.2778 7.2778 7.5432 7.5432 9.2271 9.2271 11.4182 11.4182 11.5035 11.5035 13.4184 13.4184 k = 0.0965 0.0965-0.0000 ( 3146 PWs) bands (ev): -9.0067 -9.0067 -8.0556 -8.0556 1.3678 1.3678 2.7180 2.7180 3.0367 3.0367 3.1013 3.1013 3.4354 3.4354 3.5608 3.5608 5.0221 5.0221 5.8796 5.8796 5.9672 5.9672 6.0506 6.0506 6.2682 6.2682 6.3908 6.3908 6.7157 6.7157 6.8934 6.8934 7.3115 7.3115 7.5607 7.5607 9.1342 9.1342 11.3936 11.3936 11.4583 11.4583 13.4107 13.4107 k = 0.0877 0.0877-0.0000 ( 3148 PWs) bands (ev): -9.0181 -9.0181 -8.0528 -8.0528 1.3453 1.3453 2.7498 2.7498 3.0480 3.0480 3.1355 3.1355 3.4402 3.4402 3.5572 3.5572 5.0122 5.0122 5.8941 5.8941 5.9770 5.9770 6.0698 6.0698 6.2790 6.2790 6.4012 6.4012 6.7129 6.7129 6.8727 6.8727 7.3465 7.3465 7.5769 7.5769 9.0431 9.0431 11.3726 11.3726 11.4147 11.4147 13.4069 13.4069 k = 0.0789 0.0789-0.0000 ( 3152 PWs) bands (ev): -9.0284 -9.0284 -8.0502 -8.0502 1.3248 1.3248 2.7778 2.7778 3.0585 3.0585 3.1668 3.1668 3.4468 3.4468 3.5539 3.5539 5.0031 5.0031 5.9058 5.9058 5.9838 5.9838 6.0947 6.0947 6.2888 6.2888 6.4106 6.4106 6.7082 6.7082 6.8514 6.8514 7.3825 7.3825 7.5921 7.5921 8.9545 8.9545 11.3527 11.3527 11.3759 11.3759 13.4061 13.4061 k = 0.0702 0.0702-0.0000 ( 3147 PWs) bands (ev): -9.0378 -9.0378 -8.0478 -8.0478 1.3064 1.3064 2.8021 2.8021 3.0691 3.0691 3.1937 3.1937 3.4551 3.4551 3.5510 3.5510 4.9948 4.9948 5.9154 5.9154 5.9878 5.9878 6.1241 6.1241 6.2978 6.2978 6.4191 6.4191 6.7004 6.7004 6.8309 6.8309 7.4190 7.4190 7.6064 7.6064 8.8692 8.8692 11.3242 11.3242 11.3518 11.3518 13.4074 13.4074 k = 0.0614 0.0614-0.0000 ( 3143 PWs) bands (ev): -9.0461 -9.0461 -8.0458 -8.0458 1.2901 1.2901 2.8227 2.8227 3.0800 3.0800 3.2158 3.2158 3.4649 3.4649 3.5485 3.5485 4.9874 4.9874 5.9234 5.9234 5.9898 5.9898 6.1567 6.1567 6.3059 6.3059 6.4267 6.4267 6.6881 6.6881 6.8130 6.8130 7.4554 7.4554 7.6200 7.6200 8.7879 8.7879 11.2899 11.2899 11.3400 11.3400 13.4101 13.4101 k = 0.0526 0.0526-0.0000 ( 3139 PWs) bands (ev): -9.0533 -9.0533 -8.0439 -8.0439 1.2759 1.2759 2.8396 2.8396 3.0907 3.0907 3.2333 3.2333 3.4756 3.4756 3.5464 3.5464 4.9809 4.9809 5.9304 5.9304 5.9904 5.9904 6.1913 6.1913 6.3131 6.3131 6.4335 6.4335 6.6702 6.6702 6.7991 6.7991 7.4907 7.4907 7.6331 7.6331 8.7116 8.7116 11.2577 11.2577 11.3325 11.3325 13.4134 13.4134 k = 0.0439 0.0439-0.0000 ( 3139 PWs) bands (ev): -9.0594 -9.0594 -8.0424 -8.0424 1.2638 1.2638 2.8532 2.8532 3.1011 3.1011 3.2466 3.2466 3.4864 3.4864 3.5448 3.5448 4.9753 4.9753 5.9364 5.9364 5.9900 5.9900 6.2265 6.2265 6.3194 6.3194 6.4398 6.4398 6.6464 6.6464 6.7894 6.7894 7.5233 7.5233 7.6464 7.6464 8.6417 8.6417 11.2293 11.2293 11.3276 11.3276 13.4165 13.4165 k = 0.0351 0.0351-0.0000 ( 3143 PWs) bands (ev): -9.0644 -9.0644 -8.0411 -8.0411 1.2539 1.2539 2.8637 2.8637 3.1104 3.1104 3.2563 3.2563 3.4964 3.4964 3.5436 3.5436 4.9707 4.9707 5.9417 5.9417 5.9889 5.9889 6.2609 6.2609 6.3251 6.3251 6.4459 6.4459 6.6182 6.6182 6.7833 6.7833 7.5514 7.5514 7.6602 7.6602 8.5796 8.5796 11.2054 11.2054 11.3246 11.3246 13.4187 13.4187 k = 0.0263 0.0263-0.0000 ( 3141 PWs) bands (ev): -9.0684 -9.0684 -8.0401 -8.0401 1.2462 1.2462 2.8715 2.8715 3.1182 3.1182 3.2632 3.2632 3.5048 3.5048 3.5431 3.5431 4.9670 4.9670 5.9461 5.9461 5.9874 5.9874 6.2921 6.2921 6.3313 6.3313 6.4527 6.4527 6.5872 6.5872 6.7798 6.7798 7.5733 7.5733 7.6746 7.6746 8.5274 8.5274 11.1865 11.1865 11.3228 11.3228 13.4190 13.4190 k = 0.0175 0.0175-0.0000 ( 3129 PWs) bands (ev): -9.0712 -9.0712 -8.0394 -8.0394 1.2407 1.2407 2.8769 2.8769 3.1241 3.1241 3.2678 3.2678 3.5110 3.5110 3.5431 3.5431 4.9644 4.9644 5.9497 5.9497 5.9860 5.9860 6.3140 6.3140 6.3413 6.3413 6.4617 6.4617 6.5552 6.5552 6.7777 6.7777 7.5883 7.5883 7.6882 7.6882 8.4874 8.4874 11.1728 11.1728 11.3218 11.3218 13.4166 13.4166 k = 0.0088 0.0088-0.0000 ( 3117 PWs) bands (ev): -9.0728 -9.0728 -8.0390 -8.0390 1.2374 1.2374 2.8801 2.8801 3.1278 3.1278 3.2703 3.2703 3.5146 3.5146 3.5433 3.5433 4.9629 4.9629 5.9520 5.9520 5.9849 5.9849 6.3227 6.3227 6.3551 6.3551 6.4754 6.4754 6.5244 6.5244 6.7767 6.7767 7.5967 7.5967 7.6982 7.6982 8.4621 8.4621 11.1645 11.1645 11.3214 11.3214 13.4130 13.4130 k = 0.0000 0.0000 0.0000 ( 3121 PWs) bands (ev): -9.0734 -9.0734 -8.0388 -8.0388 1.2363 1.2363 2.8811 2.8811 3.1290 3.1290 3.2711 3.2711 3.5158 3.5158 3.5434 3.5434 4.9624 4.9624 5.9528 5.9528 5.9844 5.9844 6.3246 6.3246 6.3613 6.3613 6.4922 6.4922 6.5012 6.5012 6.7764 6.7764 7.5994 7.5994 7.7019 7.7019 8.4534 8.4534 11.1618 11.1618 11.3213 11.3213 13.4112 13.4112 k = 0.0000 0.0000 0.0000 ( 3121 PWs) bands (ev): -9.0734 -9.0734 -8.0388 -8.0388 1.2363 1.2363 2.8811 2.8811 3.1290 3.1290 3.2711 3.2711 3.5158 3.5158 3.5434 3.5434 4.9624 4.9624 5.9528 5.9528 5.9844 5.9844 6.3246 6.3246 6.3613 6.3613 6.4922 6.4922 6.5012 6.5012 6.7764 6.7764 7.5994 7.5994 7.7019 7.7019 8.4534 8.4534 11.1618 11.1618 11.3213 11.3213 13.4112 13.4112 k = 0.0000 0.0000 0.0123 ( 3121 PWs) bands (ev): -9.0729 -9.0729 -8.0395 -8.0395 1.2369 1.2369 2.8806 2.8806 3.1283 3.1283 3.2711 3.2711 3.5168 3.5168 3.5417 3.5417 4.9624 4.9624 5.9530 5.9530 5.9837 5.9837 6.3247 6.3247 6.3613 6.3613 6.4923 6.4923 6.5018 6.5018 6.7765 6.7765 7.5984 7.5984 7.7008 7.7008 8.4588 8.4588 11.1626 11.1626 11.3227 11.3227 13.4127 13.4127 k = 0.0000 0.0000 0.0246 ( 3117 PWs) bands (ev): -9.0712 -9.0712 -8.0415 -8.0415 1.2388 1.2388 2.8792 2.8792 3.1262 3.1262 3.2709 3.2709 3.5197 3.5197 3.5367 3.5367 4.9624 4.9624 5.9536 5.9536 5.9813 5.9813 6.3249 6.3249 6.3613 6.3613 6.4928 6.4928 6.5037 6.5037 6.7767 6.7767 7.5954 7.5954 7.6975 7.6975 8.4747 8.4747 11.1653 11.1653 11.3268 11.3268 13.4174 13.4174 k = 0.0000 0.0000 0.0369 ( 3117 PWs) bands (ev): -9.0685 -9.0685 -8.0448 -8.0448 1.2421 1.2421 2.8768 2.8768 3.1228 3.1228 3.2703 3.2703 3.5245 3.5245 3.5287 3.5287 4.9625 4.9625 5.9546 5.9546 5.9773 5.9773 6.3252 6.3252 6.3613 6.3613 6.4936 6.4936 6.5069 6.5069 6.7771 6.7771 7.5904 7.5904 7.6920 7.6920 8.5010 8.5010 11.1698 11.1698 11.3336 11.3336 13.4251 13.4251 k = 0.0000 0.0000 0.0492 ( 3121 PWs) bands (ev): -9.0647 -9.0647 -8.0494 -8.0494 1.2465 1.2465 2.8735 2.8735 3.1181 3.1181 3.2688 3.2688 3.5181 3.5181 3.5310 3.5310 4.9626 4.9626 5.9559 5.9559 5.9719 5.9719 6.3256 6.3256 6.3615 6.3615 6.4946 6.4946 6.5113 6.5113 6.7776 6.7776 7.5834 7.5834 7.6844 7.6844 8.5373 8.5373 11.1760 11.1760 11.3430 11.3430 13.4358 13.4358 k = 0.0000 0.0000 0.0615 ( 3121 PWs) bands (ev): -9.0598 -9.0598 -8.0552 -8.0552 1.2523 1.2523 2.8694 2.8694 3.1124 3.1124 3.2659 3.2659 3.5056 3.5056 3.5391 3.5391 4.9627 4.9627 5.9576 5.9576 5.9651 5.9651 6.3262 6.3262 6.3620 6.3620 6.4961 6.4961 6.5168 6.5168 6.7784 6.7784 7.5747 7.5747 7.6748 7.6748 8.5832 8.5832 11.1841 11.1841 11.3550 11.3550 13.4494 13.4494 k = 0.0000 0.0000 0.0738 ( 3137 PWs) bands (ev): -9.0539 -9.0539 -8.0624 -8.0624 1.2595 1.2595 2.8645 2.8645 3.1059 3.1059 3.2606 3.2606 3.4923 3.4923 3.5486 3.5486 4.9628 4.9628 5.9572 5.9572 5.9597 5.9597 6.3269 6.3269 6.3628 6.3628 6.4978 6.4978 6.5234 6.5234 6.7791 6.7791 7.5642 7.5642 7.6631 7.6631 8.6380 8.6380 11.1939 11.1939 11.3695 11.3695 13.4659 13.4659 k = 0.0000 0.0000 0.0861 ( 3145 PWs) bands (ev): -9.0469 -9.0469 -8.0708 -8.0708 1.2679 1.2679 2.8589 2.8589 3.0985 3.0985 3.2519 3.2519 3.4794 3.4794 3.5592 3.5592 4.9629 4.9629 5.9483 5.9483 5.9621 5.9621 6.3275 6.3275 6.3641 6.3641 6.4999 6.4999 6.5311 6.5311 6.7802 6.7802 7.5522 7.5522 7.6495 7.6495 8.7011 8.7011 11.2056 11.2056 11.3863 11.3863 13.4852 13.4852 k = 0.0000 0.0000 0.0984 ( 3145 PWs) bands (ev): -9.0388 -9.0388 -8.0804 -8.0804 1.2777 1.2777 2.8526 2.8526 3.0907 3.0907 3.2386 3.2386 3.4683 3.4683 3.5709 3.5709 4.9631 4.9631 5.9387 5.9387 5.9649 5.9649 6.3283 6.3283 6.3659 6.3659 6.5023 6.5023 6.5397 6.5397 6.7816 6.7816 7.5386 7.5386 7.6341 7.6341 8.7720 8.7720 11.2192 11.2192 11.4054 11.4054 13.5071 13.5071 k = 0.0000 0.0000 0.1107 ( 3161 PWs) bands (ev): -9.0298 -9.0298 -8.0911 -8.0911 1.2889 1.2889 2.8458 2.8458 3.0824 3.0824 3.2198 3.2198 3.4599 3.4599 3.5833 3.5833 4.9633 4.9633 5.9286 5.9286 5.9679 5.9679 6.3293 6.3293 6.3683 6.3683 6.5052 6.5052 6.5491 6.5491 6.7830 6.7830 7.5235 7.5235 7.6170 7.6170 8.8500 8.8500 11.2347 11.2347 11.4264 11.4264 13.5314 13.5314 k = 0.0000 0.0000 0.1230 ( 3177 PWs) bands (ev): -9.0197 -9.0197 -8.1031 -8.1031 1.3015 1.3015 2.8383 2.8383 3.0739 3.0739 3.1953 3.1953 3.4548 3.4548 3.5964 3.5964 4.9634 4.9634 5.9180 5.9180 5.9712 5.9712 6.3303 6.3303 6.3712 6.3712 6.5084 6.5084 6.5591 6.5591 6.7849 6.7849 7.5071 7.5071 7.5984 7.5984 8.9344 8.9344 11.2520 11.2520 11.4493 11.4493 13.5579 13.5579 k = 0.0000 0.0000 0.1353 ( 3169 PWs) bands (ev): -9.0087 -9.0087 -8.1161 -8.1161 1.3155 1.3155 2.8302 2.8302 3.0652 3.0652 3.1654 3.1654 3.4530 3.4530 3.6101 3.6101 4.9636 4.9636 5.9075 5.9075 5.9748 5.9748 6.3314 6.3314 6.3749 6.3749 6.5120 6.5120 6.5697 6.5697 6.7871 6.7871 7.4898 7.4898 7.5784 7.5784 9.0248 9.0248 11.2713 11.2713 11.4737 11.4737 13.5863 13.5863 k = 0.0000 0.0000 0.1476 ( 3161 PWs) bands (ev): -8.9967 -8.9967 -8.1301 -8.1301 1.3310 1.3310 2.8215 2.8215 3.0564 3.0564 3.1309 3.1309 3.4540 3.4540 3.6240 3.6240 4.9639 4.9639 5.8970 5.8970 5.9786 5.9786 6.3326 6.3326 6.3792 6.3792 6.5162 6.5162 6.5806 6.5806 6.7897 6.7897 7.4713 7.4713 7.5571 7.5571 9.1206 9.1206 11.2926 11.2926 11.4994 11.4994 13.6157 13.6157 k = 0.0000 0.0000 0.1599 ( 3161 PWs) bands (ev): -8.9838 -8.9838 -8.1452 -8.1452 1.3479 1.3479 2.8119 2.8119 3.0478 3.0478 3.0929 3.0929 3.4573 3.4573 3.6382 3.6382 4.9641 4.9641 5.8867 5.8867 5.9825 5.9825 6.3338 6.3338 6.3841 6.3841 6.5208 6.5208 6.5917 6.5917 6.7928 6.7928 7.4519 7.4519 7.5347 7.5347 9.2211 9.2211 11.3158 11.3158 11.5259 11.5259 13.6441 13.6441 k = 0.0000 0.0000 0.1722 ( 3161 PWs) bands (ev): -8.9700 -8.9700 -8.1613 -8.1613 1.3663 1.3663 2.8011 2.8011 3.0392 3.0392 3.0526 3.0526 3.4621 3.4621 3.6524 3.6524 4.9644 4.9644 5.8767 5.8767 5.9865 5.9865 6.3350 6.3350 6.3895 6.3895 6.5258 6.5258 6.6026 6.6026 6.7963 6.7963 7.4318 7.4318 7.5114 7.5114 9.3258 9.3258 11.3410 11.3410 11.5530 11.5530 13.6615 13.6615 k = 0.0000 0.0000 0.1845 ( 3161 PWs) bands (ev): -8.9554 -8.9554 -8.1782 -8.1782 1.3862 1.3862 2.7885 2.7885 3.0112 3.0112 3.0308 3.0308 3.4682 3.4682 3.6665 3.6665 4.9646 4.9646 5.8671 5.8671 5.9906 5.9906 6.3362 6.3362 6.3955 6.3955 6.5313 6.5313 6.6133 6.6133 6.8003 6.8003 7.4111 7.4111 7.4873 7.4873 9.4342 9.4342 11.3682 11.3682 11.5800 11.5800 13.6269 13.6269 k = 0.0000 0.0000 0.1968 ( 3161 PWs) bands (ev): -8.9399 -8.9399 -8.1960 -8.1960 1.4076 1.4076 2.7732 2.7732 2.9704 2.9704 3.0227 3.0227 3.4751 3.4751 3.6805 3.6805 4.9649 4.9649 5.8580 5.8580 5.9948 5.9948 6.3374 6.3374 6.4020 6.4020 6.5372 6.5372 6.6236 6.6236 6.8048 6.8048 7.3900 7.3900 7.4626 7.4626 9.5459 9.5459 11.3976 11.3976 11.6066 11.6066 13.5465 13.5465 k = 0.0000 0.0000 0.2091 ( 3153 PWs) bands (ev): -8.9237 -8.9237 -8.2145 -8.2145 1.4305 1.4305 2.7538 2.7538 2.9321 2.9321 3.0149 3.0149 3.4824 3.4824 3.6942 3.6942 4.9652 4.9652 5.8495 5.8495 5.9992 5.9992 6.3386 6.3386 6.4089 6.4089 6.5437 6.5437 6.6332 6.6332 6.8099 6.8099 7.3686 7.3686 7.4375 7.4375 9.6603 9.6603 11.4290 11.4290 11.6321 11.6321 13.4563 13.4563 k = 0.0000 0.0000 0.2214 ( 3137 PWs) bands (ev): -8.9067 -8.9067 -8.2338 -8.2338 1.4549 1.4549 2.7287 2.7287 2.8986 2.8986 3.0075 3.0075 3.4901 3.4901 3.7076 3.7076 4.9654 4.9654 5.8415 5.8415 6.0035 6.0035 6.3397 6.3397 6.4162 6.4162 6.5505 6.5505 6.6421 6.6421 6.8155 6.8155 7.3472 7.3472 7.4123 7.4123 9.7769 9.7769 11.4626 11.4626 11.6559 11.6559 13.3640 13.3640 k = 0.0000 0.0000 0.2338 ( 3149 PWs) bands (ev): -8.8891 -8.8891 -8.2536 -8.2536 1.4807 1.4807 2.6965 2.6965 2.8713 2.8713 3.0004 3.0004 3.4978 3.4978 3.7205 3.7205 4.9656 4.9656 5.8341 5.8341 6.0076 6.0076 6.3407 6.3407 6.4237 6.4237 6.5576 6.5576 6.6502 6.6502 6.8215 6.8215 7.3259 7.3259 7.3870 7.3870 9.8952 9.8952 11.4983 11.4983 11.6772 11.6772 13.2714 13.2714 k = 0.0000 0.0000 0.2461 ( 3149 PWs) bands (ev): -8.8709 -8.8709 -8.2740 -8.2740 1.5080 1.5080 2.6577 2.6577 2.8505 2.8505 2.9938 2.9938 3.5054 3.5054 3.7327 3.7327 4.9658 4.9658 5.8273 5.8273 6.0115 6.0115 6.3417 6.3417 6.4316 6.4316 6.5652 6.5652 6.6573 6.6573 6.8279 6.8279 7.3048 7.3048 7.3620 7.3620 10.0147 10.0147 11.5361 11.5361 11.6954 11.6954 13.1793 13.1793 k = 0.0000 0.0000 0.2584 ( 3141 PWs) bands (ev): -8.8522 -8.8522 -8.2948 -8.2948 1.5366 1.5366 2.6138 2.6138 2.8349 2.8349 2.9876 2.9876 3.5128 3.5128 3.7444 3.7444 4.9661 4.9661 5.8211 5.8211 6.0153 6.0153 6.3427 6.3427 6.4396 6.4396 6.5731 6.5731 6.6636 6.6636 6.8345 6.8345 7.2843 7.2843 7.3375 7.3375 10.1347 10.1347 11.5762 11.5762 11.7095 11.7095 13.0883 13.0883 k = 0.0000 0.0000 0.2707 ( 3137 PWs) bands (ev): -8.8330 -8.8330 -8.3160 -8.3160 1.5665 1.5665 2.5668 2.5668 2.8230 2.8230 2.9819 2.9819 3.5199 3.5199 3.7553 3.7553 4.9663 4.9663 5.8157 5.8157 6.0190 6.0190 6.3436 6.3436 6.4478 6.4478 6.5812 6.5812 6.6689 6.6689 6.8412 6.8412 7.2645 7.2645 7.3136 7.3136 10.2548 10.2548 11.6185 11.6185 11.7189 11.7189 12.9985 12.9985 k = 0.0000 0.0000 0.2830 ( 3142 PWs) bands (ev): -8.8135 -8.8135 -8.3373 -8.3373 1.5976 1.5976 2.5180 2.5180 2.8137 2.8137 2.9766 2.9766 3.5265 3.5265 3.7654 3.7654 4.9665 4.9665 5.8107 5.8107 6.0224 6.0224 6.3444 6.3444 6.4558 6.4558 6.5893 6.5893 6.6733 6.6733 6.8479 6.8479 7.2456 7.2456 7.2907 7.2907 10.3741 10.3741 11.6629 11.6629 11.7226 11.7226 12.9105 12.9105 k = 0.0000 0.0000 0.2953 ( 3142 PWs) bands (ev): -8.7939 -8.7939 -8.3586 -8.3586 1.6296 1.6296 2.4686 2.4686 2.8062 2.8062 2.9719 2.9719 3.5327 3.5327 3.7747 3.7747 4.9667 4.9667 5.8063 5.8063 6.0255 6.0255 6.3451 6.3451 6.4637 6.4637 6.5975 6.5975 6.6770 6.6770 6.8543 6.8543 7.2279 7.2279 7.2690 7.2690 10.4920 10.4920 11.7095 11.7095 11.7199 11.7199 12.8243 12.8243 k = 0.0000 0.0000 0.3076 ( 3142 PWs) bands (ev): -8.7743 -8.7743 -8.3798 -8.3798 1.6624 1.6624 2.4197 2.4197 2.8002 2.8002 2.9677 2.9677 3.5383 3.5383 3.7830 3.7830 4.9669 4.9669 5.8025 5.8025 6.0282 6.0282 6.3457 6.3457 6.4712 6.4712 6.6054 6.6054 6.6801 6.6801 6.8604 6.8604 7.2115 7.2115 7.2488 7.2488 10.6076 10.6076 11.7102 11.7102 11.7582 11.7582 12.7403 12.7403 k = 0.0000 0.0000 0.3199 ( 3142 PWs) bands (ev): -8.7549 -8.7549 -8.4006 -8.4006 1.6955 1.6955 2.3719 2.3719 2.7953 2.7953 2.9640 2.9640 3.5432 3.5432 3.7903 3.7903 4.9670 4.9670 5.7992 5.7992 6.0308 6.0308 6.3463 6.3463 6.4783 6.4783 6.6129 6.6129 6.6824 6.6824 6.8658 6.8658 7.1968 7.1968 7.2304 7.2304 10.7199 10.7199 11.6932 11.6932 11.8088 11.8088 12.6588 12.6588 k = 0.0000 0.0000 0.3322 ( 3142 PWs) bands (ev): -8.7362 -8.7362 -8.4205 -8.4205 1.7284 1.7284 2.3261 2.3261 2.7913 2.7913 2.9609 2.9609 3.5475 3.5475 3.7966 3.7966 4.9672 4.9672 5.7964 5.7964 6.0330 6.0330 6.3468 6.3468 6.4847 6.4847 6.6198 6.6198 6.6842 6.6842 6.8707 6.8707 7.1839 7.1839 7.2142 7.2142 10.8277 10.8277 11.6686 11.6686 11.8611 11.8611 12.5800 12.5800 k = 0.0000 0.0000 0.3445 ( 3134 PWs) bands (ev): -8.7186 -8.7186 -8.4391 -8.4391 1.7600 1.7600 2.2837 2.2837 2.7882 2.7882 2.9583 2.9583 3.5511 3.5511 3.8019 3.8019 4.9673 4.9673 5.7942 5.7942 6.0347 6.0347 6.3472 6.3472 6.4903 6.4903 6.6260 6.6260 6.6856 6.6856 6.8748 6.8748 7.1730 7.1730 7.2003 7.2003 10.9292 10.9292 11.6368 11.6368 11.9147 11.9147 12.5048 12.5048 k = 0.0000 0.0000 0.3568 ( 3118 PWs) bands (ev): -8.7029 -8.7029 -8.4555 -8.4555 1.7892 1.7892 2.2460 2.2460 2.7858 2.7858 2.9563 2.9563 3.5539 3.5539 3.8060 3.8060 4.9675 4.9675 5.7925 5.7925 6.0361 6.0361 6.3476 6.3476 6.4950 6.4950 6.6312 6.6312 6.6866 6.6866 6.8780 6.8780 7.1643 7.1643 7.1892 7.1892 11.0219 11.0219 11.5995 11.5995 11.9686 11.9686 12.4340 12.4340 k = 0.0000 0.0000 0.3691 ( 3130 PWs) bands (ev): -8.6901 -8.6901 -8.4689 -8.4689 1.8135 1.8135 2.2155 2.2155 2.7841 2.7841 2.9549 2.9549 3.5559 3.5559 3.8089 3.8089 4.9676 4.9676 5.7913 5.7913 6.0370 6.0370 6.3478 6.3478 6.4984 6.4984 6.6350 6.6350 6.6872 6.6872 6.8803 6.8803 7.1579 7.1579 7.1809 7.1809 11.1015 11.1015 11.5601 11.5601 12.0201 12.0201 12.3703 12.3703 k = 0.0000 0.0000 0.3814 ( 3130 PWs) bands (ev): -8.6816 -8.6816 -8.4777 -8.4777 1.8302 1.8302 2.1951 2.1951 2.7831 2.7831 2.9540 2.9540 3.5572 3.5572 3.8107 3.8107 4.9676 4.9676 5.7906 5.7906 6.0377 6.0377 6.3480 6.3480 6.5004 6.5004 6.6373 6.6373 6.6875 6.6875 6.8817 6.8817 7.1541 7.1541 7.1759 7.1759 11.1595 11.1595 11.5265 11.5265 12.0629 12.0629 12.3201 12.3201 k = 0.0000 0.0000 0.3937 ( 3126 PWs) bands (ev): -8.6785 -8.6785 -8.4809 -8.4809 1.8362 1.8362 2.1878 2.1878 2.7828 2.7828 2.9537 2.9537 3.5576 3.5576 3.8113 3.8113 4.9676 4.9676 5.7904 5.7904 6.0379 6.0379 6.3480 6.3480 6.5011 6.5011 6.6381 6.6381 6.6877 6.6877 6.8822 6.8822 7.1528 7.1528 7.1742 7.1742 11.1818 11.1818 11.5123 11.5123 12.0816 12.0816 12.2990 12.2990 k = 0.0000 0.0000 0.3937 ( 3126 PWs) bands (ev): -8.6785 -8.6785 -8.4809 -8.4809 1.8362 1.8362 2.1878 2.1878 2.7828 2.7828 2.9537 2.9537 3.5576 3.5576 3.8113 3.8113 4.9676 4.9676 5.7904 5.7904 6.0379 6.0379 6.3480 6.3480 6.5011 6.5011 6.6381 6.6381 6.6877 6.6877 6.8822 6.8822 7.1528 7.1528 7.1742 7.1742 11.1818 11.1818 11.5123 11.5123 12.0816 12.0816 12.2990 12.2990 k = 0.0000 0.0125 0.3937 ( 3126 PWs) bands (ev): -8.6782 -8.6782 -8.4807 -8.4807 1.8337 1.8337 2.1872 2.1872 2.7840 2.7840 2.9547 2.9547 3.5570 3.5570 3.8104 3.8104 4.9681 4.9681 5.7903 5.7903 6.0379 6.0379 6.3473 6.3473 6.4994 6.4994 6.6356 6.6356 6.6896 6.6896 6.8830 6.8830 7.1526 7.1526 7.1740 7.1740 11.1810 11.1810 11.5162 11.5162 12.0823 12.0823 12.3030 12.3030 k = 0.0000 0.0250 0.3937 ( 3130 PWs) bands (ev): -8.6772 -8.6772 -8.4800 -8.4800 1.8261 1.8261 2.1853 2.1853 2.7875 2.7875 2.9576 2.9576 3.5551 3.5551 3.8078 3.8078 4.9694 4.9694 5.7899 5.7899 6.0379 6.0379 6.3453 6.3453 6.4942 6.4942 6.6287 6.6287 6.6950 6.6950 6.8853 6.8853 7.1521 7.1521 7.1733 7.1733 11.1784 11.1784 11.5275 11.5275 12.0848 12.0848 12.3148 12.3148 k = 0.0000 0.0375 0.3937 ( 3130 PWs) bands (ev): -8.6755 -8.6755 -8.4789 -8.4789 1.8139 1.8139 2.1821 2.1821 2.7931 2.7931 2.9625 2.9625 3.5521 3.5521 3.8036 3.8036 4.9718 4.9718 5.7892 5.7892 6.0378 6.0378 6.3419 6.3419 6.4860 6.4860 6.6185 6.6185 6.7027 6.7027 6.8889 6.8889 7.1511 7.1511 7.1724 7.1724 11.1741 11.1741 11.5448 11.5448 12.0903 12.0903 12.3346 12.3346 k = 0.0000 0.0500 0.3937 ( 3132 PWs) bands (ev): -8.6732 -8.6732 -8.4773 -8.4773 1.7972 1.7972 2.1775 2.1775 2.8005 2.8005 2.9695 2.9695 3.5480 3.5480 3.7978 3.7978 4.9750 4.9750 5.7882 5.7882 6.0377 6.0377 6.3371 6.3371 6.4749 6.4749 6.6056 6.6056 6.7121 6.7121 6.8938 6.8938 7.1495 7.1495 7.1713 7.1713 11.1678 11.1678 11.5655 11.5655 12.1006 12.1006 12.3623 12.3623 k = 0.0000 0.0625 0.3937 ( 3138 PWs) bands (ev): -8.6702 -8.6702 -8.4754 -8.4754 1.7764 1.7764 2.1712 2.1712 2.8095 2.8095 2.9787 2.9787 3.5428 3.5428 3.7907 3.7907 4.9791 4.9791 5.7869 5.7869 6.0375 6.0375 6.3311 6.3311 6.4612 6.4612 6.5906 6.5906 6.7227 6.7227 6.8999 6.8999 7.1472 7.1472 7.1704 7.1704 11.1593 11.1593 11.5861 11.5861 12.1186 12.1186 12.3980 12.3980 k = 0.0000 0.0750 0.3937 ( 3142 PWs) bands (ev): -8.6665 -8.6665 -8.4730 -8.4730 1.7520 1.7520 2.1630 2.1630 2.8195 2.8195 2.9901 2.9901 3.5366 3.5366 3.7825 3.7825 4.9841 4.9841 5.7854 5.7854 6.0371 6.0371 6.3235 6.3235 6.4455 6.4455 6.5740 6.5740 6.7343 6.7343 6.9068 6.9068 7.1440 7.1440 7.1698 7.1698 11.1486 11.1486 11.6025 11.6025 12.1474 12.1474 12.4416 12.4416 k = 0.0000 0.0875 0.3937 ( 3140 PWs) bands (ev): -8.6622 -8.6622 -8.4702 -8.4702 1.7245 1.7245 2.1529 2.1529 2.8302 2.8302 3.0037 3.0037 3.5296 3.5296 3.7734 3.7734 4.9902 4.9902 5.7836 5.7836 6.0364 6.0364 6.3145 6.3145 6.4280 6.4280 6.5563 6.5563 6.7468 6.7468 6.9146 6.9146 7.1402 7.1402 7.1695 7.1695 11.1353 11.1353 11.6108 11.6108 12.1899 12.1899 12.4931 12.4931 k = 0.0000 0.1000 0.3937 ( 3136 PWs) bands (ev): -8.6573 -8.6573 -8.4671 -8.4671 1.6942 1.6942 2.1405 2.1405 2.8413 2.8413 3.0196 3.0196 3.5220 3.5220 3.7637 3.7637 4.9971 4.9971 5.7815 5.7815 6.0354 6.0354 6.3041 6.3041 6.4091 6.4091 6.5376 6.5376 6.7600 6.7600 6.9232 6.9232 7.1358 7.1358 7.1696 7.1696 11.1194 11.1194 11.6086 11.6086 12.2475 12.2475 12.5521 12.5521 k = 0.0000 0.1125 0.3937 ( 3140 PWs) bands (ev): -8.6519 -8.6519 -8.4636 -8.4636 1.6617 1.6617 2.1257 2.1257 2.8526 2.8526 3.0376 3.0376 3.5141 3.5141 3.7534 3.7534 5.0049 5.0049 5.7791 5.7791 6.0338 6.0338 6.2920 6.2920 6.3892 6.3892 6.5184 6.5184 6.7737 6.7737 6.9322 6.9322 7.1310 7.1310 7.1699 7.1699 11.1008 11.1008 11.5951 11.5951 12.3193 12.3193 12.6184 12.6184 k = 0.0000 0.1250 0.3937 ( 3140 PWs) bands (ev): -8.6458 -8.6458 -8.4598 -8.4598 1.6273 1.6273 2.1084 2.1084 2.8640 2.8640 3.0576 3.0576 3.5060 3.5060 3.7429 3.7429 5.0137 5.0137 5.7764 5.7764 6.0318 6.0318 6.2783 6.2783 6.3688 6.3688 6.4987 6.4987 6.7880 6.7880 6.9419 6.9419 7.1260 7.1260 7.1704 7.1704 11.0795 11.0795 11.5712 11.5712 12.4035 12.4035 12.6915 12.6915 k = 0.0000 0.1375 0.3937 ( 3132 PWs) bands (ev): -8.6392 -8.6392 -8.4557 -8.4557 1.5914 1.5914 2.0883 2.0883 2.8754 2.8754 3.0794 3.0794 3.4981 3.4981 3.7323 3.7323 5.0235 5.0235 5.7734 5.7734 6.0291 6.0291 6.2630 6.2630 6.3484 6.3484 6.4787 6.4787 6.8026 6.8026 6.9519 6.9519 7.1211 7.1211 7.1712 7.1712 11.0555 11.0555 11.5382 11.5382 12.4972 12.4972 12.7711 12.7711 k = 0.0000 0.1500 0.3937 ( 3130 PWs) bands (ev): -8.6321 -8.6321 -8.4514 -8.4514 1.5543 1.5543 2.0654 2.0654 2.8868 2.8868 3.1028 3.1028 3.4907 3.4907 3.7216 3.7216 5.0341 5.0341 5.7701 5.7701 6.0257 6.0257 6.2460 6.2460 6.3283 6.3283 6.4584 6.4584 6.8176 6.8176 6.9623 6.9623 7.1163 7.1163 7.1720 7.1720 11.0289 11.0289 11.4974 11.4974 12.5974 12.5974 12.8564 12.8564 k = 0.0000 0.1625 0.3937 ( 3138 PWs) bands (ev): -8.6245 -8.6245 -8.4468 -8.4468 1.5164 1.5164 2.0396 2.0396 2.8982 2.8982 3.1275 3.1275 3.4841 3.4841 3.7109 3.7109 5.0455 5.0455 5.7665 5.7665 6.0215 6.0215 6.2276 6.2276 6.3087 6.3087 6.4378 6.4378 6.8327 6.8327 6.9730 6.9730 7.1120 7.1120 7.1729 7.1729 10.9999 10.9999 11.4501 11.4501 12.7011 12.7011 12.9469 12.9469 k = 0.0000 0.1750 0.3937 ( 3134 PWs) bands (ev): -8.6165 -8.6165 -8.4421 -8.4421 1.4781 1.4781 2.0109 2.0109 2.9097 2.9097 3.1533 3.1533 3.4785 3.4785 3.7004 3.7004 5.0580 5.0580 5.7625 5.7625 6.0164 6.0164 6.2081 6.2081 6.2898 6.2898 6.4170 6.4170 6.8481 6.8481 6.9838 6.9838 7.1081 7.1081 7.1740 7.1740 10.9686 10.9686 11.3975 11.3975 12.8055 12.8055 13.0419 13.0419 k = 0.0000 0.1875 0.3937 ( 3136 PWs) bands (ev): -8.6080 -8.6080 -8.4372 -8.4372 1.4395 1.4395 1.9792 1.9792 2.9213 2.9213 3.1798 3.1798 3.4743 3.4743 3.6902 3.6902 5.0713 5.0713 5.7583 5.7583 6.0104 6.0104 6.1879 6.1879 6.2715 6.2715 6.3958 6.3958 6.8634 6.8634 6.9947 6.9947 7.1051 7.1051 7.1751 7.1751 10.9353 10.9353 11.3404 11.3404 12.9080 12.9080 13.1404 13.1404 k = 0.0000 0.2000 0.3937 ( 3136 PWs) bands (ev): -8.5992 -8.5992 -8.4322 -8.4322 1.4010 1.4010 1.9448 1.9448 2.9331 2.9331 3.2069 3.2069 3.4716 3.4716 3.6802 3.6802 5.0855 5.0855 5.7538 5.7538 6.0035 6.0035 6.1675 6.1675 6.2536 6.2536 6.3742 6.3742 6.8788 6.8788 7.0055 7.0055 7.1028 7.1028 7.1762 7.1762 10.9001 10.9001 11.2798 11.2798 13.0064 13.0064 13.2416 13.2416 k = 0.0000 0.2125 0.3937 ( 3128 PWs) bands (ev): -8.5900 -8.5900 -8.4271 -8.4271 1.3629 1.3629 1.9078 1.9078 2.9451 2.9451 3.2342 3.2342 3.4705 3.4705 3.6705 3.6705 5.1006 5.1006 5.7490 5.7490 5.9956 5.9956 6.1474 6.1474 6.2361 6.2361 6.3524 6.3524 6.8940 6.8940 7.0161 7.0161 7.1016 7.1016 7.1773 7.1773 10.8634 10.8634 11.2165 11.2165 13.0992 13.0992 13.3447 13.3447 k = 0.0000 0.2250 0.3937 ( 3126 PWs) bands (ev): -8.5806 -8.5806 -8.4220 -8.4220 1.3253 1.3253 1.8684 1.8684 2.9574 2.9574 3.2614 3.2614 3.4712 3.4712 3.6613 3.6613 5.1166 5.1166 5.7439 5.7439 5.9868 5.9868 6.1276 6.1276 6.2187 6.2187 6.3303 6.3303 6.9090 6.9090 7.0262 7.0262 7.1016 7.1016 7.1784 7.1784 10.8254 10.8254 11.1512 11.1512 13.1854 13.1854 13.4485 13.4485 k = 0.0000 0.2375 0.3937 ( 3122 PWs) bands (ev): -8.5708 -8.5708 -8.4170 -8.4170 1.2886 1.2886 1.8268 1.8268 2.9700 2.9700 3.2883 3.2883 3.4736 3.4736 3.6526 3.6526 5.1334 5.1334 5.7386 5.7386 5.9773 5.9773 6.1085 6.1085 6.2015 6.2015 6.3078 6.3078 6.9237 6.9237 7.0358 7.0358 7.1029 7.1029 7.1794 7.1794 10.7863 10.7863 11.0847 11.0847 13.2649 13.2649 13.5520 13.5520 k = 0.0000 0.2500 0.3937 ( 3122 PWs) bands (ev): -8.5609 -8.5609 -8.4120 -8.4120 1.2530 1.2530 1.7834 1.7834 2.9829 2.9829 3.3143 3.3143 3.4778 3.4778 3.6447 3.6447 5.1511 5.1511 5.7332 5.7332 5.9671 5.9671 6.0900 6.0900 6.1842 6.1842 6.2850 6.2850 6.9380 6.9380 7.0445 7.0445 7.1056 7.1056 7.1804 7.1804 10.7464 10.7464 11.0176 11.0176 13.3382 13.3382 13.6540 13.6540 k = 0.0000 0.2625 0.3937 ( 3122 PWs) bands (ev): -8.5508 -8.5508 -8.4071 -8.4071 1.2186 1.2186 1.7384 1.7384 2.9961 2.9961 3.3390 3.3390 3.4838 3.4838 3.6376 3.6376 5.1695 5.1695 5.7275 5.7275 5.9566 5.9566 6.0722 6.0722 6.1670 6.1670 6.2620 6.2620 6.9520 6.9520 7.0524 7.0524 7.1098 7.1098 7.1813 7.1813 10.7061 10.7061 10.9506 10.9506 13.4061 13.4061 13.7519 13.7519 k = 0.0000 0.2750 0.3937 ( 3126 PWs) bands (ev): -8.5405 -8.5405 -8.4024 -8.4024 1.1857 1.1857 1.6923 1.6923 3.0096 3.0096 3.3617 3.3617 3.4919 3.4919 3.6318 3.6318 5.1887 5.1887 5.7218 5.7218 5.9458 5.9458 6.0550 6.0550 6.1498 6.1498 6.2388 6.2388 6.9654 6.9654 7.0596 7.0596 7.1153 7.1153 7.1821 7.1821 10.6655 10.6655 10.8841 10.8841 13.4694 13.4694 13.7703 13.7703 k = 0.0000 0.2875 0.3937 ( 3134 PWs) bands (ev): -8.5302 -8.5302 -8.3979 -8.3979 1.1545 1.1545 1.6454 1.6454 3.0234 3.0234 3.3815 3.3815 3.5021 3.5021 3.6275 3.6275 5.2087 5.2087 5.7161 5.7161 5.9352 5.9352 6.0382 6.0382 6.1324 6.1324 6.2155 6.2155 6.9784 6.9784 7.0661 7.0661 7.1218 7.1218 7.1828 7.1828 10.6249 10.6249 10.8189 10.8189 13.5290 13.5290 13.7552 13.7552 k = 0.0000 0.3000 0.3937 ( 3128 PWs) bands (ev): -8.5199 -8.5199 -8.3936 -8.3936 1.1251 1.1251 1.5980 1.5980 3.0375 3.0375 3.3975 3.3975 3.5147 3.5147 3.6250 3.6250 5.2295 5.2295 5.7104 5.7104 5.9247 5.9247 6.0218 6.0218 6.1148 6.1148 6.1924 6.1924 6.9908 6.9908 7.0723 7.0723 7.1289 7.1289 7.1833 7.1833 10.5847 10.5847 10.7553 10.7553 13.5857 13.5857 13.7427 13.7427 k = 0.0000 0.3125 0.3937 ( 3124 PWs) bands (ev): -8.5096 -8.5096 -8.3896 -8.3896 1.0978 1.0978 1.5505 1.5505 3.0519 3.0519 3.4090 3.4090 3.5298 3.5298 3.6246 3.6246 5.2510 5.2510 5.7048 5.7048 5.9147 5.9147 6.0059 6.0059 6.0970 6.0970 6.1696 6.1696 7.0027 7.0027 7.0785 7.0785 7.1362 7.1362 7.1837 7.1837 10.5450 10.5450 10.6938 10.6938 13.6390 13.6390 13.7343 13.7343 k = 0.0000 0.3250 0.3937 ( 3124 PWs) bands (ev): -8.4994 -8.4994 -8.3860 -8.3860 1.0726 1.0726 1.5032 1.5032 3.0666 3.0666 3.4159 3.4159 3.5470 3.5470 3.6265 3.6265 5.2731 5.2731 5.6994 5.6994 5.9052 5.9052 5.9903 5.9903 6.0786 6.0786 6.1472 6.1472 7.0141 7.0141 7.0846 7.0846 7.1435 7.1435 7.1838 7.1838 10.5062 10.5062 10.6349 10.6349 13.6845 13.6845 13.7353 13.7353 k = 0.0000 0.3375 0.3937 ( 3116 PWs) bands (ev): -8.4892 -8.4892 -8.3828 -8.3828 1.0499 1.0499 1.4565 1.4565 3.0815 3.0815 3.4185 3.4185 3.5657 3.5657 3.6307 3.6307 5.2959 5.2959 5.6942 5.6942 5.8962 5.8962 5.9752 5.9752 6.0596 6.0596 6.1257 6.1257 7.0250 7.0250 7.0909 7.0909 7.1504 7.1504 7.1837 7.1837 10.4685 10.4685 10.5788 10.5788 13.7044 13.7044 13.7640 13.7640 k = 0.0000 0.3500 0.3937 ( 3124 PWs) bands (ev): -8.4793 -8.4793 -8.3799 -8.3799 1.0295 1.0295 1.4106 1.4106 3.0965 3.0965 3.4173 3.4173 3.5849 3.5849 3.6368 3.6368 5.3192 5.3192 5.6892 5.6892 5.8875 5.8875 5.9608 5.9608 6.0397 6.0397 6.1051 6.1051 7.0355 7.0355 7.0973 7.0973 7.1568 7.1568 7.1833 7.1833 10.4322 10.4322 10.5260 10.5260 13.7083 13.7083 13.8114 13.8114 k = 0.0000 0.3625 0.3937 ( 3126 PWs) bands (ev): -8.4696 -8.4696 -8.3776 -8.3776 1.0118 1.0118 1.3659 1.3659 3.1118 3.1118 3.4132 3.4132 3.6041 3.6041 3.6445 3.6445 5.3430 5.3430 5.6846 5.6846 5.8791 5.8791 5.9474 5.9474 6.0191 6.0191 6.0858 6.0858 7.0456 7.0456 7.1038 7.1038 7.1624 7.1624 7.1827 7.1827 10.3976 10.3976 10.4767 10.4767 13.7119 13.7119 13.8618 13.8618 k = 0.0000 0.3750 0.3937 ( 3124 PWs) bands (ev): -8.4601 -8.4601 -8.3757 -8.3757 0.9969 0.9969 1.3226 1.3226 3.1272 3.1272 3.4068 3.4068 3.6227 3.6227 3.6534 3.6534 5.3673 5.3673 5.6802 5.6802 5.8706 5.8706 5.9355 5.9355 5.9979 5.9979 6.0676 6.0676 7.0554 7.0554 7.1103 7.1103 7.1673 7.1673 7.1818 7.1818 10.3649 10.3649 10.4311 10.4311 13.7182 13.7182 13.9127 13.9127 k = 0.0000 0.3875 0.3937 ( 3126 PWs) bands (ev): -8.4509 -8.4509 -8.3743 -8.3743 0.9847 0.9847 1.2810 1.2810 3.1428 3.1428 3.3984 3.3984 3.6403 3.6403 3.6630 3.6630 5.3918 5.3918 5.6761 5.6761 5.8619 5.8619 5.9250 5.9250 5.9766 5.9766 6.0507 6.0507 7.0650 7.0650 7.1168 7.1168 7.1713 7.1713 7.1806 7.1806 10.3343 10.3343 10.3895 10.3895 13.7277 13.7277 13.9635 13.9635 k = 0.0000 0.4000 0.3937 ( 3130 PWs) bands (ev): -8.4421 -8.4421 -8.3735 -8.3735 0.9755 0.9755 1.2413 1.2413 3.1584 3.1584 3.3886 3.3886 3.6566 3.6566 3.6728 3.6728 5.4167 5.4167 5.6721 5.6721 5.8527 5.8527 5.9159 5.9159 5.9559 5.9559 6.0348 6.0348 7.0742 7.0742 7.1231 7.1231 7.1743 7.1743 7.1792 7.1792 10.3062 10.3062 10.3519 10.3519 13.7407 13.7407 14.0138 14.0138 k = 0.0000 0.4125 0.3937 ( 3132 PWs) bands (ev): -8.4337 -8.4337 -8.3733 -8.3733 0.9692 0.9692 1.2037 1.2037 3.1741 3.1741 3.3777 3.3777 3.6713 3.6713 3.6825 3.6825 5.4416 5.4416 5.6680 5.6680 5.8434 5.8434 5.9068 5.9068 5.9379 5.9379 6.0199 6.0199 7.0832 7.0832 7.1290 7.1290 7.1754 7.1754 7.1785 7.1785 10.2809 10.2809 10.3184 10.3184 13.7575 13.7575 14.0634 14.0634 k = 0.0000 0.4250 0.3937 ( 3136 PWs) bands (ev): -8.4258 -8.4258 -8.3736 -8.3736 0.9660 0.9660 1.1684 1.1684 3.1898 3.1898 3.3658 3.3658 3.6844 3.6844 3.6917 3.6917 5.4666 5.4666 5.6636 5.6636 5.8341 5.8341 5.8944 5.8944 5.9260 5.9260 6.0059 6.0059 7.0920 7.0920 7.1345 7.1345 7.1740 7.1740 7.1790 7.1790 10.2586 10.2586 10.2892 10.2892 13.7781 13.7781 14.1119 14.1119 k = 0.0000 0.4375 0.3937 ( 3136 PWs) bands (ev): -8.4183 -8.4183 -8.3746 -8.3746 0.9659 0.9659 1.1355 1.1355 3.2055 3.2055 3.3531 3.3531 3.6955 3.6955 3.7001 3.7001 5.4914 5.4914 5.6584 5.6584 5.8254 5.8254 5.8782 5.8782 5.9213 5.9213 5.9927 5.9927 7.1005 7.1005 7.1393 7.1393 7.1719 7.1719 7.1795 7.1795 10.2396 10.2396 10.2641 10.2641 13.8027 13.8027 14.1588 14.1588 k = 0.0000 0.4500 0.3937 ( 3140 PWs) bands (ev): -8.4113 -8.4113 -8.3762 -8.3762 0.9690 0.9690 1.1053 1.1053 3.2211 3.2211 3.3399 3.3399 3.7046 3.7046 3.7075 3.7075 5.5157 5.5157 5.6518 5.6518 5.8181 5.8181 5.8612 5.8612 5.9209 5.9209 5.9804 5.9804 7.1086 7.1086 7.1428 7.1428 7.1700 7.1700 7.1792 7.1792 10.2241 10.2241 10.2431 10.2431 13.8311 13.8311 14.1925 14.1925 k = 0.0000 0.4625 0.3937 ( 3136 PWs) bands (ev): -8.4048 -8.4048 -8.3784 -8.3784 0.9752 0.9752 1.0777 1.0777 3.2366 3.2366 3.3261 3.3261 3.7118 3.7118 3.7135 3.7135 5.5394 5.5394 5.6433 5.6433 5.8128 5.8128 5.8455 5.8455 5.9233 5.9233 5.9690 5.9690 7.1164 7.1164 7.1446 7.1446 7.1688 7.1688 7.1784 7.1784 10.2124 10.2124 10.2264 10.2264 13.8636 13.8636 14.1413 14.1413 k = 0.0000 0.4750 0.3937 ( 3136 PWs) bands (ev): -8.3989 -8.3989 -8.3812 -8.3812 0.9845 0.9845 1.0531 1.0531 3.2521 3.2521 3.3119 3.3119 3.7169 3.7169 3.7179 3.7179 5.5619 5.5619 5.6323 5.6323 5.8101 5.8101 5.8320 5.8320 5.9276 5.9276 5.9585 5.9585 7.1237 7.1237 7.1439 7.1439 7.1691 7.1691 7.1769 7.1769 10.2045 10.2045 10.2138 10.2138 13.9001 13.9001 14.0855 14.0855 k = 0.0000 0.4875 0.3937 ( 3140 PWs) bands (ev): -8.3935 -8.3935 -8.3847 -8.3847 0.9970 0.9970 1.0314 1.0314 3.2674 3.2674 3.2973 3.2973 3.7201 3.7201 3.7206 3.7206 5.5829 5.5829 5.6185 5.6185 5.8105 5.8105 5.8215 5.8215 5.9334 5.9334 5.9490 5.9490 7.1303 7.1303 7.1409 7.1409 7.1706 7.1706 7.1749 7.1749 10.2007 10.2007 10.2053 10.2053 13.9405 13.9405 14.0333 14.0333 k = 0.0000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.3888 -8.3888 -8.3888 -8.3888 1.0127 1.0127 1.0127 1.0127 3.2825 3.2825 3.2825 3.2825 3.7213 3.7213 3.7213 3.7213 5.6019 5.6019 5.6019 5.6019 5.8142 5.8142 5.8142 5.8142 5.9406 5.9406 5.9406 5.9406 7.1362 7.1362 7.1362 7.1362 7.1727 7.1727 7.1727 7.1727 10.2009 10.2009 10.2009 10.2009 13.9849 13.9849 13.9849 13.9849 k = 0.0000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.3888 -8.3888 -8.3888 -8.3888 1.0127 1.0127 1.0127 1.0127 3.2825 3.2825 3.2825 3.2825 3.7213 3.7213 3.7213 3.7213 5.6019 5.6019 5.6019 5.6019 5.8142 5.8142 5.8142 5.8142 5.9406 5.9406 5.9406 5.9406 7.1362 7.1362 7.1362 7.1362 7.1727 7.1727 7.1727 7.1727 10.2009 10.2009 10.2009 10.2009 13.9849 13.9849 13.9849 13.9849 k = 0.0125 0.5000 0.3937 ( 3140 PWs) bands (ev): -8.3886 -8.3886 -8.3885 -8.3885 1.0132 1.0132 1.0141 1.0141 3.2791 3.2791 3.2820 3.2820 3.7195 3.7195 3.7220 3.7220 5.5999 5.5999 5.6024 5.6024 5.8115 5.8115 5.8167 5.8167 5.9408 5.9408 5.9418 5.9418 7.1058 7.1058 7.1375 7.1375 7.1690 7.1690 7.1989 7.1989 10.2021 10.2021 10.2106 10.2106 13.9699 13.9699 13.9734 13.9734 k = 0.0250 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.3879 -8.3879 -8.3878 -8.3878 1.0156 1.0156 1.0176 1.0176 3.2718 3.2718 3.2776 3.2776 3.7167 3.7167 3.7217 3.7217 5.5966 5.5966 5.6015 5.6015 5.8085 5.8085 5.8189 5.8189 5.9425 5.9425 5.9444 5.9444 7.0715 7.0715 7.1058 7.1058 7.1918 7.1918 7.2228 7.2228 10.2141 10.2141 10.2310 10.2310 13.9344 13.9344 13.9390 13.9390 k = 0.0375 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.3867 -8.3867 -8.3865 -8.3865 1.0201 1.0201 1.0230 1.0230 3.2606 3.2606 3.2693 3.2693 3.7129 3.7129 3.7202 3.7202 5.5919 5.5919 5.5991 5.5991 5.8054 5.8054 5.8207 5.8207 5.9455 5.9455 5.9483 5.9483 7.0344 7.0344 7.0705 7.0705 7.2117 7.2117 7.2431 7.2431 10.2368 10.2368 10.2618 10.2618 13.8870 13.8870 13.8905 13.8905 k = 0.0500 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.3850 -8.3850 -8.3848 -8.3848 1.0265 1.0265 1.0304 1.0304 3.2458 3.2458 3.2572 3.2572 3.7081 3.7081 3.7177 3.7177 5.5862 5.5862 5.5954 5.5954 5.8022 5.8022 5.8221 5.8221 5.9497 5.9497 5.9533 5.9533 6.9953 6.9953 7.0331 7.0331 7.2276 7.2276 7.2597 7.2597 10.2697 10.2697 10.3026 10.3026 13.8340 13.8340 13.8350 13.8350 k = 0.0625 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3829 -8.3829 -8.3825 -8.3825 1.0348 1.0348 1.0397 1.0397 3.2273 3.2273 3.2413 3.2413 3.7022 3.7022 3.7141 3.7141 5.5794 5.5794 5.5905 5.5905 5.7988 5.7988 5.8231 5.8231 5.9550 5.9550 5.9592 5.9592 6.9547 6.9547 6.9943 6.9943 7.2392 7.2392 7.2725 7.2725 10.3124 10.3124 10.3528 10.3528 13.7766 13.7766 13.7787 13.7787 k = 0.0750 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.3803 -8.3803 -8.3799 -8.3799 1.0451 1.0451 1.0510 1.0510 3.2053 3.2053 3.2219 3.2219 3.6954 3.6954 3.7093 3.7093 5.5718 5.5718 5.5845 5.5845 5.7951 5.7951 5.8236 5.8236 5.9611 5.9611 5.9660 5.9660 6.9132 6.9132 6.9544 6.9544 7.2464 7.2464 7.2814 7.2814 10.3644 10.3644 10.4117 10.4117 13.7172 13.7172 13.7229 13.7229 k = 0.0875 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.3772 -8.3772 -8.3767 -8.3767 1.0572 1.0572 1.0642 1.0642 3.1799 3.1799 3.1989 3.1989 3.6876 3.6876 3.7034 3.7034 5.5636 5.5636 5.5776 5.5776 5.7912 5.7912 5.8238 5.8238 5.9679 5.9679 5.9734 5.9734 6.8712 6.8712 6.9142 6.9142 7.2496 7.2496 7.2865 7.2865 10.4248 10.4248 10.4788 10.4788 13.6586 13.6586 13.6680 13.6680 k = 0.1000 0.5000 0.3937 ( 3140 PWs) bands (ev): -8.3737 -8.3737 -8.3732 -8.3732 1.0713 1.0713 1.0792 1.0792 3.1514 3.1514 3.1728 3.1728 3.6787 3.6787 3.6964 3.6964 5.5549 5.5549 5.5701 5.5701 5.7868 5.7868 5.8236 5.8236 5.9751 5.9751 5.9814 5.9814 6.8293 6.8293 6.8738 6.8738 7.2487 7.2487 7.2879 7.2879 10.4930 10.4930 10.5531 10.5531 13.6013 13.6013 13.6146 13.6146 k = 0.1125 0.5000 0.3937 ( 3148 PWs) bands (ev): -8.3698 -8.3698 -8.3692 -8.3692 1.0871 1.0871 1.0962 1.0962 3.1199 3.1199 3.1435 3.1435 3.6688 3.6688 3.6882 3.6882 5.5458 5.5458 5.5621 5.5621 5.7820 5.7820 5.8229 5.8229 5.9824 5.9824 5.9897 5.9897 6.7878 6.7878 6.8338 6.8338 7.2440 7.2440 7.2858 7.2858 10.5681 10.5681 10.6339 10.6339 13.5461 13.5461 13.5634 13.5634 k = 0.1250 0.5000 0.3937 ( 3148 PWs) bands (ev): -8.3655 -8.3655 -8.3649 -8.3649 1.1048 1.1048 1.1150 1.1150 3.0857 3.0857 3.1114 3.1114 3.6579 3.6579 3.6788 3.6788 5.5365 5.5365 5.5538 5.5538 5.7767 5.7767 5.8218 5.8218 5.9899 5.9899 5.9982 5.9982 6.7472 6.7472 6.7945 6.7945 7.2358 7.2358 7.2805 7.2805 10.6493 10.6493 10.7205 10.7205 13.4935 13.4935 13.5146 13.5146 k = 0.1375 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.3609 -8.3609 -8.3602 -8.3602 1.1242 1.1242 1.1356 1.1356 3.0491 3.0491 3.0768 3.0768 3.6459 3.6459 3.6681 3.6681 5.5272 5.5272 5.5454 5.5454 5.7707 5.7707 5.8203 5.8203 5.9972 5.9972 6.0069 6.0069 6.7077 6.7077 6.7561 6.7561 7.2246 7.2246 7.2722 7.2722 10.7359 10.7359 10.8119 10.8119 13.4436 13.4436 13.4687 13.4687 k = 0.1500 0.5000 0.3937 ( 3140 PWs) bands (ev): -8.3559 -8.3559 -8.3551 -8.3551 1.1453 1.1453 1.1580 1.1580 3.0102 3.0102 3.0399 3.0399 3.6328 3.6328 3.6563 3.6563 5.5179 5.5179 5.5369 5.5369 5.7640 5.7640 5.8183 5.8183 6.0043 6.0043 6.0157 6.0157 6.6695 6.6695 6.7189 6.7189 7.2106 7.2106 7.2613 7.2613 10.8269 10.8269 10.9075 10.9075 13.3969 13.3969 13.4258 13.4258 k = 0.1625 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3505 -8.3505 -8.3498 -8.3498 1.1681 1.1681 1.1821 1.1821 2.9694 2.9694 3.0011 3.0011 3.6185 3.6185 3.6431 3.6431 5.5087 5.5087 5.5286 5.5286 5.7566 5.7566 5.8157 5.8157 6.0111 6.0111 6.0244 6.0244 6.6329 6.6329 6.6830 6.6830 7.1943 7.1943 7.2479 7.2479 10.9216 10.9216 11.0065 11.0065 13.3534 13.3534 13.3862 13.3862 k = 0.1750 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3450 -8.3450 -8.3442 -8.3442 1.1925 1.1925 1.2079 1.2079 2.9270 2.9270 2.9606 2.9606 3.6031 3.6031 3.6287 3.6287 5.4997 5.4997 5.5204 5.5204 5.7484 5.7484 5.8125 5.8125 6.0174 6.0174 6.0330 6.0330 6.5979 6.5979 6.6486 6.6486 7.1760 7.1760 7.2324 7.2324 11.0192 11.0192 11.1082 11.1082 13.3132 13.3132 13.3499 13.3499 k = 0.1875 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3391 -8.3391 -8.3383 -8.3383 1.2185 1.2185 1.2352 1.2352 2.8832 2.8832 2.9188 2.9188 3.5864 3.5864 3.6129 3.6129 5.4910 5.4910 5.5126 5.5126 5.7395 5.7395 5.8086 5.8086 6.0233 6.0233 6.0413 6.0413 6.5644 6.5644 6.6155 6.6155 7.1563 7.1563 7.2153 7.2153 11.1190 11.1190 11.2118 11.2118 13.2766 13.2766 13.3170 13.3170 k = 0.2000 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.3331 -8.3331 -8.3322 -8.3322 1.2459 1.2459 1.2641 1.2641 2.8384 2.8384 2.8759 2.8759 3.5685 3.5685 3.5957 3.5957 5.4827 5.4827 5.5052 5.5052 5.7299 5.7299 5.8042 5.8042 6.0286 6.0286 6.0494 6.0494 6.5326 6.5326 6.5839 6.5839 7.1354 7.1354 7.1968 7.1968 11.2204 11.2204 11.3168 11.3168 13.2435 13.2435 13.2876 13.2876 k = 0.2125 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.3268 -8.3268 -8.3260 -8.3260 1.2746 1.2746 1.2945 1.2945 2.7929 2.7929 2.8325 2.8325 3.5493 3.5493 3.5772 3.5772 5.4748 5.4748 5.4982 5.4982 5.7197 5.7197 5.7990 5.7990 6.0334 6.0334 6.0572 6.0572 6.5023 6.5023 6.5537 6.5537 7.1139 7.1139 7.1772 7.1772 11.3227 11.3227 11.4225 11.4225 13.2138 13.2138 13.2617 13.2617 k = 0.2250 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3205 -8.3205 -8.3196 -8.3196 1.3046 1.3046 1.3262 1.3262 2.7471 2.7471 2.7887 2.7887 3.5288 3.5288 3.5573 3.5573 5.4673 5.4673 5.4919 5.4919 5.7089 5.7089 5.7933 5.7933 6.0376 6.0376 6.0646 6.0646 6.4735 6.4735 6.5248 6.5248 7.0922 7.0922 7.1570 7.1570 11.4254 11.4254 11.5284 11.5284 13.1877 13.1877 13.2392 13.2392 k = 0.2375 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.3140 -8.3140 -8.3131 -8.3131 1.3358 1.3358 1.3592 1.3592 2.7011 2.7011 2.7449 2.7449 3.5070 3.5070 3.5360 3.5360 5.4604 5.4604 5.4861 5.4861 5.6977 5.6977 5.7868 5.7868 6.0412 6.0412 6.0716 6.0716 6.4460 6.4460 6.4972 6.4972 7.0707 7.0707 7.1364 7.1364 11.5278 11.5278 11.6340 11.6340 13.1649 13.1649 13.2200 13.2200 k = 0.2500 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.3075 -8.3075 -8.3066 -8.3066 1.3680 1.3680 1.3934 1.3934 2.6554 2.6554 2.7015 2.7015 3.4839 3.4839 3.5133 3.5133 5.4540 5.4540 5.4809 5.4809 5.6861 5.6861 5.7798 5.7798 6.0441 6.0441 6.0781 6.0781 6.4196 6.4196 6.4705 6.4705 7.0497 7.0497 7.1158 7.1158 11.6295 11.6295 11.7387 11.7387 13.1453 13.1453 13.2041 13.2041 k = 0.2625 0.5000 0.3937 ( 3140 PWs) bands (ev): -8.3009 -8.3009 -8.3000 -8.3000 1.4010 1.4010 1.4286 1.4286 2.6103 2.6103 2.6588 2.6588 3.4595 3.4595 3.4892 3.4892 5.4482 5.4482 5.4764 5.4764 5.6743 5.6743 5.7722 5.7722 6.0464 6.0464 6.0841 6.0841 6.3943 6.3943 6.4449 6.4449 7.0294 7.0294 7.0954 7.0954 11.7300 11.7300 11.8421 11.8421 13.1288 13.1288 13.1913 13.1913 k = 0.2750 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.2944 -8.2944 -8.2935 -8.2935 1.4348 1.4348 1.4647 1.4647 2.5660 2.5660 2.6171 2.6171 3.4339 3.4339 3.4638 3.4638 5.4431 5.4431 5.4726 5.4726 5.6624 5.6624 5.7640 5.7640 6.0481 6.0481 6.0897 6.0897 6.3700 6.3700 6.4203 6.4203 7.0103 7.0103 7.0755 7.0755 11.8289 11.8289 11.9438 11.9438 13.1153 13.1153 13.1814 13.1814 k = 0.2875 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2879 -8.2879 -8.2870 -8.2870 1.4692 1.4692 1.5015 1.5015 2.5229 2.5229 2.5768 2.5768 3.4071 3.4071 3.4371 3.4371 5.4386 5.4386 5.4695 5.4695 5.6505 5.6505 5.7555 5.7555 6.0491 6.0491 6.0945 6.0945 6.3467 6.3467 6.3966 6.3966 6.9926 6.9926 7.0564 7.0564 11.9259 11.9259 12.0434 12.0434 13.1046 13.1046 13.1743 13.1743 k = 0.3000 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2815 -8.2815 -8.2806 -8.2806 1.5038 1.5038 1.5387 1.5387 2.4814 2.4814 2.5381 2.5381 3.3791 3.3791 3.4092 3.4092 5.4347 5.4347 5.4672 5.4672 5.6388 5.6388 5.7465 5.7465 6.0495 6.0495 6.0987 6.0987 6.3242 6.3242 6.3738 6.3738 6.9762 6.9762 7.0382 7.0382 12.0204 12.0204 12.1404 12.1404 13.0963 13.0963 13.1697 13.1697 k = 0.3125 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2752 -8.2752 -8.2744 -8.2744 1.5385 1.5385 1.5762 1.5762 2.4417 2.4417 2.5014 2.5014 3.3500 3.3500 3.3801 3.3801 5.4316 5.4316 5.4655 5.4655 5.6273 5.6273 5.7372 5.7372 6.0490 6.0490 6.1020 6.1020 6.3028 6.3028 6.3521 6.3521 6.9615 6.9615 7.0210 7.0210 12.1122 12.1122 12.2346 12.2346 13.0902 13.0902 13.1673 13.1673 k = 0.3250 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2692 -8.2692 -8.2683 -8.2683 1.5730 1.5730 1.6137 1.6137 2.4042 2.4042 2.4671 2.4671 3.3200 3.3200 3.3500 3.3500 5.4290 5.4290 5.4645 5.4645 5.6161 5.6161 5.7276 5.7276 6.0478 6.0478 6.1043 6.1043 6.2825 6.2825 6.3316 6.3316 6.9483 6.9483 7.0050 7.0050 12.2010 12.2010 12.3256 12.3256 13.0862 13.0862 13.1670 13.1670 k = 0.3375 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2633 -8.2633 -8.2625 -8.2625 1.6070 1.6070 1.6507 1.6507 2.3692 2.3692 2.4354 2.4354 3.2893 3.2893 3.3190 3.3190 5.4271 5.4271 5.4641 5.4641 5.6055 5.6055 5.7178 5.7178 6.0459 6.0459 6.1055 6.1055 6.2636 6.2636 6.3123 6.3123 6.9368 6.9368 6.9902 6.9902 12.2864 12.2864 12.4131 12.4131 13.0838 13.0838 13.1683 13.1683 k = 0.3500 0.5000 0.3937 ( 3124 PWs) bands (ev): -8.2577 -8.2577 -8.2570 -8.2570 1.6400 1.6400 1.6869 1.6869 2.3373 2.3373 2.4066 2.4066 3.2580 3.2580 3.2874 3.2874 5.4258 5.4258 5.4643 5.4643 5.5955 5.5955 5.7078 5.7078 6.0431 6.0431 6.1052 6.1052 6.2465 6.2465 6.2945 6.2945 6.9268 6.9268 6.9767 6.9767 12.3681 12.3681 12.4967 12.4967 13.0828 13.0828 13.1710 13.1710 k = 0.3625 0.5000 0.3937 ( 3120 PWs) bands (ev): -8.2524 -8.2524 -8.2517 -8.2517 1.6718 1.6718 1.7216 1.7216 2.3088 2.3088 2.3811 2.3811 3.2263 3.2263 3.2552 3.2552 5.4252 5.4252 5.4649 5.4649 5.5863 5.5863 5.6976 5.6976 6.0397 6.0397 6.1031 6.1031 6.2315 6.2315 6.2784 6.2784 6.9183 6.9183 6.9644 6.9644 12.4458 12.4458 12.5759 12.5759 13.0830 13.0830 13.1747 13.1747 k = 0.3750 0.5000 0.3937 ( 3124 PWs) bands (ev): -8.2474 -8.2474 -8.2468 -8.2468 1.7019 1.7019 1.7543 1.7543 2.2843 2.2843 2.3591 2.3591 3.1946 3.1946 3.2229 3.2229 5.4252 5.4252 5.4658 5.4658 5.5781 5.5781 5.6873 5.6873 6.0356 6.0356 6.0989 6.0989 6.2190 6.2190 6.2639 6.2639 6.9112 6.9112 6.9533 6.9533 12.5193 12.5193 12.6505 12.6505 13.0839 13.0839 13.1791 13.1791 k = 0.3875 0.5000 0.3937 ( 3124 PWs) bands (ev): -8.2428 -8.2428 -8.2422 -8.2422 1.7300 1.7300 1.7842 1.7842 2.2644 2.2644 2.3407 2.3407 3.1633 3.1633 3.1907 3.1907 5.4258 5.4258 5.4669 5.4669 5.5710 5.5710 5.6768 5.6768 6.0311 6.0311 6.0926 6.0926 6.2093 6.2093 6.2512 6.2512 6.9054 6.9054 6.9434 6.9434 12.5882 12.5882 12.7200 12.7200 13.0854 13.0854 13.1836 13.1836 k = 0.4000 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2386 -8.2386 -8.2380 -8.2380 1.7555 1.7555 1.8105 1.8105 2.2495 2.2495 2.3260 2.3260 3.1327 3.1327 3.1591 3.1591 5.4269 5.4269 5.4678 5.4678 5.5653 5.5653 5.6663 5.6663 6.0264 6.0264 6.0845 6.0845 6.2022 6.2022 6.2402 6.2402 6.9007 6.9007 6.9345 6.9345 12.6523 12.6523 12.7839 12.7839 13.0873 13.0873 13.1880 13.1880 k = 0.4125 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.2348 -8.2348 -8.2343 -8.2343 1.7783 1.7783 1.8324 1.8324 2.2400 2.2400 2.3148 2.3148 3.1035 3.1035 3.1284 3.1284 5.4286 5.4286 5.4683 5.4683 5.5613 5.5613 5.6557 5.6557 6.0218 6.0218 6.0749 6.0749 6.1975 6.1975 6.2309 6.2309 6.8971 6.8971 6.9266 6.9266 12.7114 12.7114 12.8415 12.8415 13.0895 13.0895 13.1917 13.1917 k = 0.4250 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.2314 -8.2314 -8.2310 -8.2310 1.7982 1.7982 1.8493 1.8493 2.2362 2.2362 2.3068 2.3068 3.0762 3.0762 3.0992 3.0992 5.4308 5.4308 5.4682 5.4682 5.5592 5.5592 5.6451 5.6451 6.0177 6.0177 6.0646 6.0646 6.1946 6.1946 6.2230 6.2230 6.8944 6.8944 6.9197 6.9197 12.7653 12.7653 12.8919 12.8919 13.0922 13.0922 13.1942 13.1942 k = 0.4375 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.2285 -8.2285 -8.2282 -8.2282 1.8151 1.8151 1.8613 1.8613 2.2376 2.2376 2.3013 2.3013 3.0516 3.0516 3.0722 3.0722 5.4335 5.4335 5.4672 5.4672 5.5591 5.5591 5.6346 5.6346 6.0142 6.0142 6.0543 6.0543 6.1931 6.1931 6.2164 6.2164 6.8927 6.8927 6.9137 6.9137 12.8138 12.8138 12.9336 12.9336 13.0963 13.0963 13.1952 13.1952 k = 0.4500 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.2261 -8.2261 -8.2259 -8.2259 1.8293 1.8293 1.8685 1.8685 2.2431 2.2431 2.2974 2.2974 3.0304 3.0304 3.0480 3.0480 5.4365 5.4365 5.4653 5.4653 5.5612 5.5612 5.6241 5.6241 6.0118 6.0118 6.0444 6.0444 6.1927 6.1927 6.2110 6.2110 6.8917 6.8917 6.9085 6.9085 12.8568 12.8568 12.9648 12.9648 13.1031 13.1031 13.1940 13.1940 k = 0.4625 0.5000 0.3937 ( 3132 PWs) bands (ev): -8.2243 -8.2243 -8.2240 -8.2240 1.8411 1.8411 1.8716 1.8716 2.2515 2.2515 2.2942 2.2942 3.0134 3.0134 3.0274 3.0274 5.4399 5.4399 5.4625 5.4625 5.5651 5.5651 5.6138 5.6138 6.0106 6.0106 6.0354 6.0354 6.1930 6.1930 6.2065 6.2065 6.8915 6.8915 6.9041 6.9041 12.8942 12.8942 12.9833 12.9833 13.1142 13.1142 13.1903 13.1903 k = 0.4750 0.5000 0.3937 ( 3128 PWs) bands (ev): -8.2229 -8.2229 -8.2227 -8.2227 1.8507 1.8507 1.8716 1.8716 2.2612 2.2612 2.2906 2.2906 3.0015 3.0015 3.0112 3.0112 5.4437 5.4437 5.4592 5.4592 5.5707 5.5707 5.6039 5.6039 6.0109 6.0109 6.0275 6.0275 6.1939 6.1939 6.2028 6.2028 6.8920 6.8920 6.9004 6.9004 12.9259 12.9259 12.9892 12.9892 13.1291 13.1291 13.1836 13.1836 k = 0.4875 0.5000 0.3937 ( 3136 PWs) bands (ev): -8.2220 -8.2220 -8.2220 -8.2220 1.8585 1.8585 1.8691 1.8691 2.2707 2.2707 2.2857 2.2857 2.9951 2.9951 3.0001 3.0001 5.4475 5.4475 5.4555 5.4555 5.5776 5.5776 5.5944 5.5944 6.0126 6.0126 6.0210 6.0210 6.1953 6.1953 6.1997 6.1997 6.8930 6.8930 6.8972 6.8972 12.9518 12.9518 12.9845 12.9845 13.1455 13.1455 13.1738 13.1738 k = 0.5000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.2217 -8.2217 -8.2217 -8.2217 1.8646 1.8646 1.8646 1.8646 2.2791 2.2791 2.2791 2.2791 2.9946 2.9946 2.9946 2.9946 5.4515 5.4515 5.4515 5.4515 5.5855 5.5855 5.5855 5.5855 6.0160 6.0160 6.0160 6.0160 6.1973 6.1973 6.1973 6.1973 6.8948 6.8948 6.8948 6.8948 12.9715 12.9715 12.9715 12.9715 13.1609 13.1609 13.1609 13.1609 k = 0.5000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.2217 -8.2217 -8.2217 -8.2217 1.8646 1.8646 1.8646 1.8646 2.2791 2.2791 2.2791 2.2791 2.9946 2.9946 2.9946 2.9946 5.4515 5.4515 5.4515 5.4515 5.5855 5.5855 5.5855 5.5855 6.0160 6.0160 6.0160 6.0160 6.1973 6.1973 6.1973 6.1973 6.8948 6.8948 6.8948 6.8948 12.9715 12.9715 12.9715 12.9715 13.1609 13.1609 13.1609 13.1609 k = 0.4912 0.4912 0.3937 ( 3136 PWs) bands (ev): -8.2221 -8.2221 -8.2219 -8.2219 1.8583 1.8583 1.8693 1.8693 2.2707 2.2707 2.2857 2.2857 2.9950 2.9950 3.0001 3.0001 5.4475 5.4475 5.4555 5.4555 5.5776 5.5776 5.5944 5.5944 6.0126 6.0126 6.0211 6.0211 6.1953 6.1953 6.1997 6.1997 6.8930 6.8930 6.8972 6.8972 12.9517 12.9517 12.9847 12.9847 13.1452 13.1452 13.1741 13.1741 k = 0.4825 0.4825 0.3937 ( 3128 PWs) bands (ev): -8.2232 -8.2232 -8.2224 -8.2224 1.8489 1.8489 1.8739 1.8739 2.2605 2.2605 2.2909 2.2909 3.0012 3.0012 3.0111 3.0111 5.4433 5.4433 5.4597 5.4597 5.5706 5.5706 5.6039 5.6039 6.0104 6.0104 6.0281 6.0281 6.1938 6.1938 6.2028 6.2028 6.8918 6.8918 6.9004 6.9004 12.9246 12.9246 12.9920 12.9920 13.1255 13.1255 13.1864 13.1864 k = 0.4737 0.4737 0.3937 ( 3132 PWs) bands (ev): -8.2250 -8.2250 -8.2233 -8.2233 1.8357 1.8357 1.8793 1.8793 2.2485 2.2485 2.2951 2.2951 3.0129 3.0129 3.0275 3.0275 5.4386 5.4386 5.4642 5.4642 5.5646 5.5646 5.6139 5.6139 6.0089 6.0089 6.0373 6.0373 6.1925 6.1925 6.2066 6.2066 6.8910 6.8910 6.9044 6.9044 12.8899 12.8899 12.9938 12.9938 13.1014 13.1014 13.1990 13.1990 k = 0.4649 0.4649 0.3937 ( 3136 PWs) bands (ev): -8.2275 -8.2275 -8.2244 -8.2244 1.8185 1.8185 1.8860 1.8860 2.2349 2.2349 2.2987 2.2987 3.0294 3.0294 3.0484 3.0484 5.4335 5.4335 5.4693 5.4693 5.5596 5.5596 5.6245 5.6245 6.0080 6.0080 6.0489 6.0489 6.1915 6.1915 6.2113 6.2113 6.8906 6.8906 6.9093 6.9093 12.8477 12.8477 12.9893 12.9893 13.0742 13.0742 13.2127 13.2127 k = 0.4561 0.4561 0.3937 ( 3128 PWs) bands (ev): -8.2307 -8.2307 -8.2259 -8.2259 1.7978 1.7978 1.8941 1.8941 2.2202 2.2202 2.3023 2.3023 3.0502 3.0502 3.0733 3.0733 5.4279 5.4279 5.4750 5.4750 5.5558 5.5558 5.6354 5.6354 6.0075 6.0075 6.0631 6.0631 6.1907 6.1907 6.2168 6.2168 6.8906 6.8906 6.9153 6.9153 12.7982 12.7982 12.9750 12.9750 13.0480 13.0480 13.2280 13.2280 k = 0.4474 0.4474 0.3937 ( 3136 PWs) bands (ev): -8.2346 -8.2346 -8.2278 -8.2278 1.7739 1.7739 1.9034 1.9034 2.2048 2.2048 2.3061 2.3061 3.0743 3.0743 3.1015 3.1015 5.4217 5.4217 5.4815 5.4815 5.5531 5.5531 5.6464 5.6464 6.0072 6.0072 6.0797 6.0797 6.1900 6.1900 6.2233 6.2233 6.8907 6.8907 6.9224 6.9224 12.7420 12.7420 12.9466 12.9466 13.0282 13.0282 13.2453 13.2453 k = 0.4386 0.4386 0.3937 ( 3136 PWs) bands (ev): -8.2391 -8.2391 -8.2300 -8.2300 1.7475 1.7475 1.9138 1.9138 2.1895 2.1895 2.3106 2.3106 3.1012 3.1012 3.1322 3.1322 5.4151 5.4151 5.4889 5.4889 5.5516 5.5516 5.6577 5.6577 6.0073 6.0073 6.0985 6.0985 6.1897 6.1897 6.2308 6.2308 6.8911 6.8911 6.9307 6.9307 12.6798 12.6798 12.9055 12.9055 13.0145 13.0145 13.2649 13.2649 k = 0.4298 0.4298 0.3937 ( 3138 PWs) bands (ev): -8.2444 -8.2444 -8.2325 -8.2325 1.7192 1.7192 1.9248 1.9248 2.1750 2.1750 2.3158 2.3158 3.1302 3.1302 3.1647 3.1647 5.4081 5.4081 5.4971 5.4971 5.5512 5.5512 5.6689 5.6689 6.0076 6.0076 6.1188 6.1188 6.1903 6.1903 6.2394 6.2394 6.8917 6.8917 6.9404 6.9404 12.6123 12.6123 12.8566 12.8566 13.0029 13.0029 13.2871 13.2871 k = 0.4211 0.4211 0.3937 ( 3138 PWs) bands (ev): -8.2503 -8.2503 -8.2353 -8.2353 1.6895 1.6895 1.9359 1.9359 2.1622 2.1622 2.3220 2.3220 3.1605 3.1605 3.1984 3.1984 5.4007 5.4007 5.5061 5.5061 5.5518 5.5518 5.6800 5.6800 6.0081 6.0081 6.1396 6.1396 6.1926 6.1926 6.2490 6.2490 6.8924 6.8924 6.9517 6.9517 12.5402 12.5402 12.8031 12.8031 12.9914 12.9914 13.3119 13.3119 k = 0.4123 0.4123 0.3937 ( 3130 PWs) bands (ev): -8.2567 -8.2567 -8.2385 -8.2385 1.6589 1.6589 1.9461 1.9461 2.1523 2.1523 2.3291 2.3291 3.1918 3.1918 3.2327 3.2327 5.3931 5.3931 5.5161 5.5161 5.5537 5.5537 5.6911 5.6911 6.0089 6.0089 6.1572 6.1572 6.2002 6.2002 6.2599 6.2599 6.8933 6.8933 6.9643 6.9643 12.4645 12.4645 12.7470 12.7470 12.9790 12.9790 13.3395 13.3395 k = 0.4035 0.4035 0.3937 ( 3130 PWs) bands (ev): -8.2639 -8.2639 -8.2419 -8.2419 1.6280 1.6280 1.9544 1.9544 2.1468 2.1468 2.3372 2.3372 3.2235 3.2235 3.2670 3.2670 5.3853 5.3853 5.5270 5.5270 5.5565 5.5565 5.7019 5.7019 6.0100 6.0100 6.1670 6.1670 6.2170 6.2170 6.2723 6.2723 6.8943 6.8943 6.9785 6.9785 12.3858 12.3858 12.6895 12.6895 12.9654 12.9654 13.3701 13.3701 k = 0.3947 0.3947 0.3937 ( 3136 PWs) bands (ev): -8.2715 -8.2715 -8.2457 -8.2457 1.5972 1.5972 1.9596 1.9596 2.1469 2.1469 2.3462 2.3462 3.2553 3.2553 3.3009 3.3009 5.3773 5.3773 5.5385 5.5385 5.5605 5.5605 5.7124 5.7124 6.0112 6.0112 6.1704 6.1704 6.2409 6.2409 6.2868 6.2868 6.8954 6.8954 6.9943 6.9943 12.3050 12.3050 12.6315 12.6315 12.9505 12.9505 13.4037 13.4037 k = 0.3860 0.3860 0.3937 ( 3132 PWs) bands (ev): -8.2798 -8.2798 -8.2498 -8.2498 1.5669 1.5669 1.9609 1.9609 2.1536 2.1536 2.3560 2.3560 3.2868 3.2868 3.3340 3.3340 5.3693 5.3693 5.5509 5.5509 5.5656 5.5656 5.7226 5.7226 6.0129 6.0129 6.1712 6.1712 6.2667 6.2667 6.3048 6.3048 6.8966 6.8966 7.0117 7.0117 12.2228 12.2228 12.5739 12.5739 12.9344 12.9344 13.4404 13.4404 k = 0.3772 0.3772 0.3937 ( 3132 PWs) bands (ev): -8.2885 -8.2885 -8.2541 -8.2541 1.5374 1.5374 1.9586 1.9586 2.1668 2.1668 2.3668 2.3668 3.3176 3.3176 3.3659 3.3659 5.3611 5.3611 5.5637 5.5637 5.5722 5.5722 5.7325 5.7325 6.0148 6.0148 6.1710 6.1710 6.2902 6.2902 6.3285 6.3285 6.8979 6.8979 7.0307 7.0307 12.1399 12.1399 12.5174 12.5174 12.9169 12.9169 13.4802 13.4802 k = 0.3684 0.3684 0.3937 ( 3130 PWs) bands (ev): -8.2978 -8.2978 -8.2587 -8.2587 1.5089 1.5089 1.9534 1.9534 2.1858 2.1858 2.3783 2.3783 3.3475 3.3475 3.3963 3.3963 5.3528 5.3528 5.5751 5.5751 5.5819 5.5819 5.7422 5.7422 6.0170 6.0170 6.1704 6.1704 6.3102 6.3102 6.3583 6.3583 6.8993 6.8993 7.0511 7.0511 12.0569 12.0569 12.4628 12.4628 12.8983 12.8983 13.5232 13.5232 k = 0.3596 0.3596 0.3937 ( 3134 PWs) bands (ev): -8.3075 -8.3075 -8.2637 -8.2637 1.4817 1.4817 1.9466 1.9466 2.2096 2.2096 2.3906 2.3906 3.3762 3.3762 3.4252 3.4252 5.3444 5.3444 5.5839 5.5839 5.5957 5.5957 5.7517 5.7517 6.0195 6.0195 6.1695 6.1695 6.3284 6.3284 6.3921 6.3921 6.9007 6.9007 7.0729 7.0729 11.9744 11.9744 12.4106 12.4106 12.8784 12.8784 13.5694 13.5694 k = 0.3509 0.3509 0.3937 ( 3134 PWs) bands (ev): -8.3177 -8.3177 -8.2688 -8.2688 1.4560 1.4560 1.9390 1.9390 2.2371 2.2371 2.4036 2.4036 3.4034 3.4034 3.4522 3.4522 5.3359 5.3359 5.5927 5.5927 5.6113 5.6113 5.7610 5.7610 6.0225 6.0225 6.1686 6.1686 6.3461 6.3461 6.4280 6.4280 6.9023 6.9023 7.0958 7.0958 11.8931 11.8931 12.3613 12.3613 12.8576 12.8576 13.6189 13.6189 k = 0.3421 0.3421 0.3937 ( 3142 PWs) bands (ev): -8.3283 -8.3283 -8.2743 -8.2743 1.4320 1.4320 1.9314 1.9314 2.2678 2.2678 2.4172 2.4172 3.4289 3.4289 3.4774 3.4774 5.3272 5.3272 5.6018 5.6018 5.6277 5.6277 5.7704 5.7704 6.0258 6.0258 6.1678 6.1678 6.3640 6.3640 6.4650 6.4650 6.9039 6.9039 7.1198 7.1198 11.8133 11.8133 12.3156 12.3156 12.8357 12.8357 13.6716 13.6716 k = 0.3333 0.3333 0.3937 ( 3142 PWs) bands (ev): -8.3392 -8.3392 -8.2799 -8.2799 1.4099 1.4099 1.9241 1.9241 2.3012 2.3012 2.4314 2.4314 3.4524 3.4524 3.5008 3.5008 5.3184 5.3184 5.6114 5.6114 5.6450 5.6450 5.7799 5.7799 6.0295 6.0295 6.1671 6.1671 6.3824 6.3824 6.5026 6.5026 6.9056 6.9056 7.1446 7.1446 11.7355 11.7355 12.2739 12.2739 12.8129 12.8129 13.7277 13.7277 k = 0.3246 0.3246 0.3937 ( 3136 PWs) bands (ev): -8.3505 -8.3505 -8.2858 -8.2858 1.3897 1.3897 1.9177 1.9177 2.3367 2.3367 2.4461 2.4461 3.4735 3.4735 3.5225 3.5225 5.3095 5.3095 5.6214 5.6214 5.6631 5.6631 5.7898 5.7898 6.0337 6.0337 6.1666 6.1666 6.4014 6.4014 6.5401 6.5401 6.9075 6.9075 7.1698 7.1698 11.6603 11.6603 12.2367 12.2367 12.7892 12.7892 13.7872 13.7872 k = 0.3158 0.3158 0.3937 ( 3132 PWs) bands (ev): -8.3620 -8.3620 -8.2920 -8.2920 1.3716 1.3716 1.9123 1.9123 2.3742 2.3742 2.4613 2.4613 3.4919 3.4919 3.5427 3.5427 5.3003 5.3003 5.6315 5.6315 5.6819 5.6819 5.8001 5.8001 6.0382 6.0382 6.1664 6.1664 6.4210 6.4210 6.5772 6.5772 6.9096 6.9096 7.1951 7.1951 11.5881 11.5881 12.2045 12.2045 12.7648 12.7648 13.8500 13.8500 k = 0.3070 0.3070 0.3937 ( 3124 PWs) bands (ev): -8.3739 -8.3739 -8.2983 -8.2983 1.3557 1.3557 1.9081 1.9081 2.4134 2.4134 2.4769 2.4769 3.5073 3.5073 3.5617 3.5617 5.2909 5.2909 5.6416 5.6416 5.7014 5.7014 5.8112 5.8112 6.0431 6.0431 6.1665 6.1665 6.4412 6.4412 6.6135 6.6135 6.9120 6.9120 7.2202 7.2202 11.5192 11.5192 12.1776 12.1776 12.7398 12.7398 13.9163 13.9163 k = 0.2982 0.2982 0.3937 ( 3122 PWs) bands (ev): -8.3859 -8.3859 -8.3047 -8.3047 1.3420 1.3420 1.9051 1.9051 2.4539 2.4539 2.4930 2.4930 3.5194 3.5194 3.5795 3.5795 5.2813 5.2813 5.6516 5.6516 5.7214 5.7214 5.8232 5.8232 6.0483 6.0483 6.1670 6.1670 6.4619 6.4619 6.6483 6.6483 6.9146 6.9146 7.2447 7.2447 11.4539 11.4539 12.1563 12.1563 12.7141 12.7141 13.9859 13.9859 k = 0.2895 0.2895 0.3937 ( 3126 PWs) bands (ev): -8.3982 -8.3982 -8.3114 -8.3114 1.3305 1.3305 1.9034 1.9034 2.4946 2.4946 2.5106 2.5106 3.5284 3.5284 3.5962 3.5962 5.2713 5.2713 5.6611 5.6611 5.7420 5.7420 5.8363 5.8363 6.0538 6.0538 6.1682 6.1682 6.4833 6.4833 6.6813 6.6813 6.9177 6.9177 7.2682 7.2682 11.3927 11.3927 12.1411 12.1411 12.6880 12.6880 14.0590 14.0590 k = 0.2807 0.2807 0.3937 ( 3122 PWs) bands (ev): -8.4105 -8.4105 -8.3182 -8.3182 1.3214 1.3214 1.9031 1.9031 2.5225 2.5225 2.5424 2.5424 3.5340 3.5340 3.6119 3.6119 5.2611 5.2611 5.6703 5.6703 5.7631 5.7631 5.8506 5.8506 6.0596 6.0596 6.1700 6.1700 6.5052 6.5052 6.7119 6.7119 6.9213 6.9213 7.2904 7.2904 11.3358 11.3358 12.1322 12.1322 12.6614 12.6614 14.1353 14.1353 k = 0.2719 0.2719 0.3937 ( 3126 PWs) bands (ev): -8.4230 -8.4230 -8.3251 -8.3251 1.3147 1.3147 1.9042 1.9042 2.5399 2.5399 2.5858 2.5858 3.5365 3.5365 3.6264 3.6264 5.2505 5.2505 5.6788 5.6788 5.7846 5.7846 5.8662 5.8662 6.0657 6.0657 6.1727 6.1727 6.5276 6.5276 6.7398 6.7398 6.9256 6.9256 7.3110 7.3110 11.2834 11.2834 12.1297 12.1297 12.6345 12.6345 14.2147 14.2147 k = 0.2632 0.2632 0.3937 ( 3130 PWs) bands (ev): -8.4356 -8.4356 -8.3321 -8.3321 1.3103 1.3103 1.9066 1.9066 2.5566 2.5566 2.6309 2.6309 3.5360 3.5360 3.6397 3.6397 5.2397 5.2397 5.6868 5.6868 5.8063 5.8063 5.8832 5.8832 6.0719 6.0719 6.1764 6.1764 6.5506 6.5506 6.7643 6.7643 6.9308 6.9308 7.3295 7.3295 11.2358 11.2358 12.1340 12.1340 12.6074 12.6074 14.2959 14.2959 k = 0.2544 0.2544 0.3937 ( 3126 PWs) bands (ev): -8.4482 -8.4482 -8.3393 -8.3393 1.3083 1.3083 1.9103 1.9103 2.5731 2.5731 2.6770 2.6770 3.5326 3.5326 3.6520 3.6520 5.2285 5.2285 5.6941 5.6941 5.8282 5.8282 5.9016 5.9016 6.0782 6.0782 6.1812 6.1812 6.5740 6.5740 6.7853 6.7853 6.9372 6.9372 7.3458 7.3458 11.1931 11.1931 12.1450 12.1450 12.5802 12.5802 14.3120 14.3120 k = 0.2456 0.2456 0.3937 ( 3134 PWs) bands (ev): -8.4608 -8.4608 -8.3464 -8.3464 1.3087 1.3087 1.9153 1.9153 2.5895 2.5895 2.7237 2.7237 3.5264 3.5264 3.6631 3.6631 5.2170 5.2170 5.7010 5.7010 5.8499 5.8499 5.9213 5.9213 6.0845 6.0845 6.1873 6.1873 6.5978 6.5978 6.8024 6.8024 6.9445 6.9445 7.3595 7.3595 11.1554 11.1554 12.1628 12.1628 12.5529 12.5529 14.1648 14.1648 k = 0.2368 0.2368 0.3937 ( 3136 PWs) bands (ev): -8.4733 -8.4733 -8.3536 -8.3536 1.3115 1.3115 1.9215 1.9215 2.6057 2.6057 2.7709 2.7709 3.5175 3.5175 3.6731 3.6731 5.2053 5.2053 5.7074 5.7074 5.8713 5.8713 5.9424 5.9424 6.0910 6.0910 6.1947 6.1947 6.6221 6.6221 6.8156 6.8156 6.9527 6.9527 7.3705 7.3705 11.1226 11.1226 12.1873 12.1873 12.5257 12.5257 14.0141 14.0141 k = 0.2281 0.2281 0.3937 ( 3136 PWs) bands (ev): -8.4858 -8.4858 -8.3609 -8.3609 1.3166 1.3166 1.9289 1.9289 2.6218 2.6218 2.8183 2.8183 3.5062 3.5062 3.6820 3.6820 5.1934 5.1934 5.7133 5.7133 5.8921 5.8921 5.9647 5.9647 6.0975 6.0975 6.2036 6.2036 6.6467 6.6467 6.8254 6.8254 6.9614 6.9614 7.3787 7.3787 11.0949 11.0949 12.2181 12.2181 12.4987 12.4987 13.8663 13.8663 k = 0.2193 0.2193 0.3937 ( 3140 PWs) bands (ev): -8.4981 -8.4981 -8.3681 -8.3681 1.3240 1.3240 1.9374 1.9374 2.6376 2.6376 2.8658 2.8658 3.4926 3.4926 3.6899 3.6899 5.1812 5.1812 5.7189 5.7189 5.9120 5.9120 5.9882 5.9882 6.1044 6.1044 6.2139 6.2139 6.6716 6.6716 6.8322 6.8322 6.9699 6.9699 7.3841 7.3841 11.0720 11.0720 12.2547 12.2547 12.4720 12.4720 13.7223 13.7223 k = 0.2105 0.2105 0.3937 ( 3140 PWs) bands (ev): -8.5103 -8.5103 -8.3753 -8.3753 1.3336 1.3336 1.9470 1.9470 2.6531 2.6531 2.9131 2.9131 3.4768 3.4768 3.6968 3.6968 5.1690 5.1690 5.7242 5.7242 5.9308 5.9308 6.0127 6.0127 6.1118 6.1118 6.2257 6.2257 6.6967 6.6967 6.8364 6.8364 6.9776 6.9776 7.3866 7.3866 11.0539 11.0539 12.2964 12.2964 12.4459 12.4459 13.5833 13.5833 k = 0.2018 0.2018 0.3937 ( 3146 PWs) bands (ev): -8.5223 -8.5223 -8.3824 -8.3824 1.3455 1.3455 1.9574 1.9574 2.6683 2.6683 2.9601 2.9601 3.4589 3.4589 3.7029 3.7029 5.1565 5.1565 5.7292 5.7292 5.9482 5.9482 6.0380 6.0380 6.1198 6.1198 6.2389 6.2389 6.7220 6.7220 6.8387 6.8387 6.9843 6.9843 7.3863 7.3863 11.0402 11.0402 12.3411 12.3411 12.4210 12.4210 13.4505 13.4505 k = 0.1930 0.1930 0.3937 ( 3146 PWs) bands (ev): -8.5341 -8.5341 -8.3895 -8.3895 1.3595 1.3595 1.9687 1.9687 2.6830 2.6830 3.0064 3.0064 3.4393 3.4393 3.7082 3.7082 5.1440 5.1440 5.7340 5.7340 5.9640 5.9640 6.0640 6.0640 6.1289 6.1289 6.2535 6.2535 6.7473 6.7473 6.8396 6.8396 6.9896 6.9896 7.3833 7.3833 11.0307 11.0307 12.3773 12.3773 12.4072 12.4072 13.3260 13.3260 k = 0.1842 0.1842 0.3937 ( 3146 PWs) bands (ev): -8.5456 -8.5456 -8.3965 -8.3965 1.3755 1.3755 1.9808 1.9808 2.6973 2.6973 3.0518 3.0518 3.4181 3.4181 3.7129 3.7129 5.1315 5.1315 5.7386 5.7386 5.9780 5.9780 6.0904 6.0904 6.1392 6.1392 6.2693 6.2693 6.7723 6.7723 6.8393 6.8393 6.9933 6.9933 7.3779 7.3779 11.0251 11.0251 12.3642 12.3642 12.4417 12.4417 13.2133 13.2133 k = 0.1754 0.1754 0.3937 ( 3146 PWs) bands (ev): -8.5568 -8.5568 -8.4033 -8.4033 1.3935 1.3935 1.9934 1.9934 2.7110 2.7110 3.0957 3.0957 3.3958 3.3958 3.7169 3.7169 5.1191 5.1191 5.7430 5.7430 5.9900 5.9900 6.1168 6.1168 6.1509 6.1509 6.2863 6.2863 6.7964 6.7964 6.8387 6.8387 6.9954 6.9954 7.3704 7.3704 11.0231 11.0231 12.3410 12.3410 12.4788 12.4788 13.1186 13.1186 k = 0.1667 0.1667 0.3937 ( 3154 PWs) bands (ev): -8.5676 -8.5676 -8.4100 -8.4100 1.4133 1.4133 2.0066 2.0066 2.7242 2.7242 3.1375 3.1375 3.3730 3.3730 3.7205 3.7205 5.1067 5.1067 5.7472 5.7472 6.0001 6.0001 6.1425 6.1425 6.1645 6.1645 6.3044 6.3044 6.8163 6.8163 6.8411 6.8411 6.9959 6.9959 7.3609 7.3609 11.0241 11.0241 12.3176 12.3176 12.4980 12.4980 13.0526 13.0526 k = 0.1579 0.1579 0.3937 ( 3146 PWs) bands (ev): -8.5781 -8.5781 -8.4165 -8.4165 1.4349 1.4349 2.0202 2.0202 2.7367 2.7367 3.1757 3.1757 3.3512 3.3512 3.7238 3.7238 5.0947 5.0947 5.7513 5.7513 6.0084 6.0084 6.1658 6.1658 6.1816 6.1816 6.3235 6.3235 6.8226 6.8226 6.8558 6.8558 6.9953 6.9953 7.3498 7.3498 11.0280 11.0280 12.2947 12.2947 12.4864 12.4864 13.0273 13.0273 k = 0.1491 0.1491 0.3937 ( 3138 PWs) bands (ev): -8.5882 -8.5882 -8.4228 -8.4228 1.4580 1.4580 2.0340 2.0340 2.7486 2.7486 3.2067 3.2067 3.3338 3.3338 3.7269 3.7269 5.0828 5.0828 5.7552 5.7552 6.0152 6.0152 6.1844 6.1844 6.2038 6.2038 6.3436 6.3436 6.8203 6.8203 6.8777 6.8777 6.9937 6.9937 7.3374 7.3374 11.0342 11.0342 12.2725 12.2725 12.4413 12.4413 13.0448 13.0448 k = 0.1404 0.1404 0.3937 ( 3142 PWs) bands (ev): -8.5979 -8.5979 -8.4289 -8.4289 1.4826 1.4826 2.0480 2.0480 2.7597 2.7597 3.2225 3.2225 3.3288 3.3288 3.7299 3.7299 5.0711 5.0711 5.7589 5.7589 6.0206 6.0206 6.2004 6.2004 6.2286 6.2286 6.3645 6.3645 6.8154 6.8154 6.8999 6.8999 6.9919 6.9919 7.3239 7.3239 11.0423 11.0423 12.2506 12.2506 12.3728 12.3728 13.0943 13.0943 k = 0.1316 0.1316 0.3937 ( 3124 PWs) bands (ev): -8.6072 -8.6072 -8.4347 -8.4347 1.5085 1.5085 2.0620 2.0620 2.7700 2.7700 3.2166 3.2166 3.3428 3.3428 3.7331 3.7331 5.0600 5.0600 5.7625 5.7625 6.0250 6.0250 6.2158 6.2158 6.2539 6.2539 6.3861 6.3861 6.8093 6.8093 6.9201 6.9201 6.9910 6.9910 7.3097 7.3097 11.0520 11.0520 12.2283 12.2283 12.2943 12.2943 13.1005 13.1005 k = 0.1228 0.1228 0.3937 ( 3128 PWs) bands (ev): -8.6160 -8.6160 -8.4403 -8.4403 1.5355 1.5355 2.0759 2.0759 2.7794 2.7794 3.1967 3.1967 3.3678 3.3678 3.7364 3.7364 5.0492 5.0492 5.7659 5.7659 6.0283 6.0283 6.2308 6.2308 6.2788 6.2788 6.4082 6.4082 6.8024 6.8024 6.9355 6.9355 6.9937 6.9937 7.2951 7.2951 11.0628 11.0628 12.1916 12.1916 12.2269 12.2269 13.0052 13.0052 k = 0.1140 0.1140 0.3937 ( 3128 PWs) bands (ev): -8.6243 -8.6243 -8.4456 -8.4456 1.5633 1.5633 2.0895 2.0895 2.7878 2.7878 3.1712 3.1712 3.3957 3.3957 3.7403 3.7403 5.0388 5.0388 5.7691 5.7691 6.0309 6.0309 6.2452 6.2452 6.3032 6.3032 6.4305 6.4305 6.7946 6.7946 6.9429 6.9429 7.0031 7.0031 7.2804 7.2804 11.0744 11.0744 12.1161 12.1161 12.1998 12.1998 12.9138 12.9138 k = 0.1053 0.1053 0.3937 ( 3124 PWs) bands (ev): -8.6320 -8.6320 -8.4505 -8.4505 1.5918 1.5918 2.1027 2.1027 2.7951 2.7951 3.1436 3.1436 3.4230 3.4230 3.7446 3.7446 5.0289 5.0289 5.7721 5.7721 6.0329 6.0329 6.2592 6.2592 6.3268 6.3268 6.4530 6.4530 6.7863 6.7863 6.9430 6.9430 7.0185 7.0185 7.2658 7.2658 11.0866 11.0866 12.0353 12.0353 12.1815 12.1815 12.8275 12.8275 k = 0.0965 0.0965 0.3937 ( 3132 PWs) bands (ev): -8.6393 -8.6393 -8.4552 -8.4552 1.6205 1.6205 2.1153 2.1153 2.8012 2.8012 3.1155 3.1155 3.4483 3.4483 3.7497 3.7497 5.0197 5.0197 5.7748 5.7748 6.0345 6.0345 6.2724 6.2724 6.3496 6.3496 6.4753 6.4753 6.7774 6.7774 6.9390 6.9390 7.0367 7.0367 7.2515 7.2515 11.0989 11.0989 11.9575 11.9575 12.1654 12.1654 12.7468 12.7468 k = 0.0877 0.0877 0.3937 ( 3136 PWs) bands (ev): -8.6459 -8.6459 -8.4595 -8.4595 1.6493 1.6493 2.1272 2.1272 2.8059 2.8059 3.0879 3.0879 3.4709 3.4709 3.7556 3.7556 5.0110 5.0110 5.7774 5.7774 6.0356 6.0356 6.2847 6.2847 6.3714 6.3714 6.4972 6.4972 6.7681 6.7681 6.9331 6.9331 7.0554 7.0554 7.2379 7.2379 11.1110 11.1110 11.8842 11.8842 12.1508 12.1508 12.6720 12.6720 k = 0.0789 0.0789 0.3937 ( 3126 PWs) bands (ev): -8.6520 -8.6520 -8.4635 -8.4635 1.6778 1.6778 2.1384 2.1384 2.8090 2.8090 3.0616 3.0616 3.4906 3.4906 3.7622 3.7622 5.0031 5.0031 5.7798 5.7798 6.0364 6.0364 6.2964 6.2964 6.3922 6.3922 6.5185 6.5185 6.7586 6.7586 6.9264 6.9264 7.0737 7.0737 7.2250 7.2250 11.1228 11.1228 11.8164 11.8164 12.1378 12.1378 12.6034 12.6034 k = 0.0702 0.0702 0.3937 ( 3140 PWs) bands (ev): -8.6575 -8.6575 -8.4670 -8.4670 1.7055 1.7055 2.1485 2.1485 2.8103 2.8103 3.0373 3.0373 3.5072 3.5072 3.7694 3.7694 4.9958 4.9958 5.7820 5.7820 6.0370 6.0370 6.3068 6.3068 6.4118 6.4118 6.5388 6.5388 6.7487 6.7487 6.9193 6.9193 7.0908 7.0908 7.2132 7.2132 11.1340 11.1340 11.7546 11.7546 12.1260 12.1260 12.5410 12.5410 k = 0.0614 0.0614 0.3937 ( 3140 PWs) bands (ev): -8.6624 -8.6624 -8.4702 -8.4702 1.7319 1.7319 2.1577 2.1577 2.8097 2.8097 3.0157 3.0157 3.5209 3.5209 3.7769 3.7769 4.9894 4.9894 5.7839 5.7839 6.0374 6.0374 6.3162 6.3162 6.4302 6.4302 6.5580 6.5580 6.7388 6.7388 6.9122 6.9122 7.1065 7.1065 7.2024 7.2024 11.1444 11.1444 11.6991 11.6991 12.1156 12.1156 12.4854 12.4854 k = 0.0526 0.0526 0.3937 ( 3136 PWs) bands (ev): -8.6666 -8.6666 -8.4730 -8.4730 1.7566 1.7566 2.1657 2.1657 2.8072 2.8072 2.9973 2.9973 3.5320 3.5320 3.7845 3.7845 4.9837 4.9837 5.7856 5.7856 6.0376 6.0376 6.3245 6.3245 6.4470 6.4470 6.5759 6.5759 6.7290 6.7290 6.9054 6.9054 7.1204 7.1204 7.1931 7.1931 11.1538 11.1538 11.6504 11.6504 12.1066 12.1066 12.4367 12.4367 k = 0.0439 0.0439 0.3937 ( 3132 PWs) bands (ev): -8.6703 -8.6703 -8.4754 -8.4754 1.7790 1.7790 2.1725 2.1725 2.8029 2.8029 2.9824 2.9824 3.5406 3.5406 3.7918 3.7918 4.9788 4.9788 5.7871 5.7871 6.0378 6.0378 6.3316 6.3316 6.4623 6.4623 6.5922 6.5922 6.7194 6.7194 6.8991 6.8991 7.1322 7.1322 7.1852 7.1852 11.1621 11.1621 11.6087 11.6087 12.0989 12.0989 12.3951 12.3951 k = 0.0351 0.0351 0.3937 ( 3132 PWs) bands (ev): -8.6732 -8.6732 -8.4774 -8.4774 1.7985 1.7985 2.1781 2.1781 2.7976 2.7976 2.9711 2.9711 3.5471 3.5471 3.7983 3.7983 4.9748 4.9748 5.7882 5.7882 6.0379 6.0379 6.3374 6.3374 6.4754 6.4754 6.6067 6.6067 6.7103 6.7103 6.8935 6.8935 7.1415 7.1415 7.1793 7.1793 11.1690 11.1690 11.5743 11.5743 12.0927 12.0927 12.3607 12.3607 k = 0.0263 0.0263 0.3937 ( 3136 PWs) bands (ev): -8.6756 -8.6756 -8.4789 -8.4789 1.8145 1.8145 2.1824 2.1824 2.7921 2.7921 2.9630 2.9630 3.5519 3.5519 3.8037 3.8037 4.9716 4.9716 5.7892 5.7892 6.0379 6.0379 6.3420 6.3420 6.4862 6.4862 6.6190 6.6190 6.7019 6.7019 6.8887 6.8887 7.1480 7.1480 7.1755 7.1755 11.1745 11.1745 11.5473 11.5473 12.0878 12.0878 12.3338 12.3338 k = 0.0175 0.0175 0.3937 ( 3130 PWs) bands (ev): -8.6772 -8.6772 -8.4800 -8.4800 1.8263 1.8263 2.1854 2.1854 2.7872 2.7872 2.9577 2.9577 3.5551 3.5551 3.8079 3.8079 4.9694 4.9694 5.7899 5.7899 6.0379 6.0379 6.3453 6.3453 6.4944 6.4944 6.6289 6.6289 6.6947 6.6947 6.8852 6.8852 7.1514 7.1514 7.1740 7.1740 11.1786 11.1786 11.5279 11.5279 12.0843 12.0843 12.3145 12.3145 k = 0.0088 0.0088 0.3937 ( 3126 PWs) bands (ev): -8.6782 -8.6782 -8.4807 -8.4807 1.8337 1.8337 2.1872 2.1872 2.7839 2.7839 2.9547 2.9547 3.5570 3.5570 3.8104 3.8104 4.9681 4.9681 5.7903 5.7903 6.0379 6.0379 6.3473 6.3473 6.4994 6.4994 6.6357 6.6357 6.6896 6.6896 6.8830 6.8830 7.1526 7.1526 7.1740 7.1740 11.1810 11.1810 11.5162 11.5162 12.0823 12.0823 12.3029 12.3029 k = 0.0000 0.0000 0.3937 ( 3126 PWs) bands (ev): -8.6785 -8.6785 -8.4809 -8.4809 1.8362 1.8362 2.1878 2.1878 2.7828 2.7828 2.9537 2.9537 3.5576 3.5576 3.8113 3.8113 4.9676 4.9676 5.7904 5.7904 6.0379 6.0379 6.3480 6.3480 6.5011 6.5011 6.6381 6.6381 6.6877 6.6877 6.8822 6.8822 7.1528 7.1528 7.1742 7.1742 11.1818 11.1818 11.5123 11.5123 12.0816 12.0816 12.2990 12.2990 k = 0.0000 0.5000-0.0000 ( 3128 PWs) bands (ev): -8.4152 -8.4152 -8.4152 -8.4152 1.8925 1.8925 1.8925 1.8925 2.7285 2.7285 2.7285 2.7285 3.3275 3.3275 3.3275 3.3275 5.5848 5.5848 5.5848 5.5848 5.8030 5.8030 5.8030 5.8030 5.9261 5.9261 5.9261 5.9261 6.8232 6.8232 6.8232 6.8232 7.0296 7.0296 7.0296 7.0296 11.7460 11.7460 11.7460 11.7460 12.6325 12.6325 12.6325 12.6325 k = 0.0000 0.5000 0.0123 ( 3128 PWs) bands (ev): -8.4152 -8.4152 -8.4152 -8.4152 1.8880 1.8880 1.8880 1.8880 2.7331 2.7331 2.7331 2.7331 3.3276 3.3276 3.3276 3.3276 5.5849 5.5849 5.5849 5.5849 5.8030 5.8030 5.8030 5.8030 5.9262 5.9262 5.9262 5.9262 6.8238 6.8238 6.8238 6.8238 7.0299 7.0299 7.0299 7.0299 11.7397 11.7397 11.7397 11.7397 12.6375 12.6375 12.6375 12.6375 k = 0.0000 0.5000 0.0246 ( 3126 PWs) bands (ev): -8.4150 -8.4150 -8.4150 -8.4150 1.8748 1.8748 1.8748 1.8748 2.7466 2.7466 2.7466 2.7466 3.3279 3.3279 3.3279 3.3279 5.5851 5.5851 5.5851 5.5851 5.8030 5.8030 5.8030 5.8030 5.9264 5.9264 5.9264 5.9264 6.8255 6.8255 6.8255 6.8255 7.0309 7.0309 7.0309 7.0309 11.7210 11.7210 11.7210 11.7210 12.6524 12.6524 12.6524 12.6524 k = 0.0000 0.5000 0.0369 ( 3128 PWs) bands (ev): -8.4147 -8.4147 -8.4147 -8.4147 1.8539 1.8539 1.8539 1.8539 2.7679 2.7679 2.7679 2.7679 3.3283 3.3283 3.3283 3.3283 5.5853 5.5853 5.5853 5.5853 5.8029 5.8029 5.8029 5.8029 5.9268 5.9268 5.9268 5.9268 6.8284 6.8284 6.8284 6.8284 7.0324 7.0324 7.0324 7.0324 11.6911 11.6911 11.6911 11.6911 12.6761 12.6761 12.6761 12.6761 k = 0.0000 0.5000 0.0492 ( 3128 PWs) bands (ev): -8.4142 -8.4142 -8.4142 -8.4142 1.8264 1.8264 1.8264 1.8264 2.7960 2.7960 2.7960 2.7960 3.3290 3.3290 3.3290 3.3290 5.5857 5.5857 5.5857 5.5857 5.8029 5.8029 5.8029 5.8029 5.9273 5.9273 5.9273 5.9273 6.8324 6.8324 6.8324 6.8324 7.0345 7.0345 7.0345 7.0345 11.6515 11.6515 11.6515 11.6515 12.7074 12.7074 12.7074 12.7074 k = 0.0000 0.5000 0.0615 ( 3132 PWs) bands (ev): -8.4137 -8.4137 -8.4137 -8.4137 1.7936 1.7936 1.7936 1.7936 2.8293 2.8293 2.8293 2.8293 3.3300 3.3300 3.3300 3.3300 5.5861 5.5861 5.5861 5.5861 5.8030 5.8030 5.8030 5.8030 5.9280 5.9280 5.9280 5.9280 6.8375 6.8375 6.8375 6.8375 7.0372 7.0372 7.0372 7.0372 11.6038 11.6038 11.6038 11.6038 12.7451 12.7451 12.7451 12.7451 k = 0.0000 0.5000 0.0738 ( 3140 PWs) bands (ev): -8.4130 -8.4130 -8.4130 -8.4130 1.7569 1.7569 1.7569 1.7569 2.8666 2.8666 2.8666 2.8666 3.3312 3.3312 3.3312 3.3312 5.5866 5.5866 5.5866 5.5866 5.8029 5.8029 5.8029 5.8029 5.9287 5.9287 5.9287 5.9287 6.8437 6.8437 6.8437 6.8437 7.0405 7.0405 7.0405 7.0405 11.5495 11.5495 11.5495 11.5495 12.7881 12.7881 12.7881 12.7881 k = 0.0000 0.5000 0.0861 ( 3140 PWs) bands (ev): -8.4123 -8.4123 -8.4123 -8.4123 1.7174 1.7174 1.7174 1.7174 2.9067 2.9067 2.9067 2.9067 3.3329 3.3329 3.3329 3.3329 5.5872 5.5872 5.5872 5.5872 5.8030 5.8030 5.8030 5.8030 5.9296 5.9296 5.9296 5.9296 6.8510 6.8510 6.8510 6.8510 7.0443 7.0443 7.0443 7.0443 11.4898 11.4898 11.4898 11.4898 12.8357 12.8357 12.8357 12.8357 k = 0.0000 0.5000 0.0984 ( 3144 PWs) bands (ev): -8.4114 -8.4114 -8.4114 -8.4114 1.6758 1.6758 1.6758 1.6758 2.9484 2.9484 2.9484 2.9484 3.3351 3.3351 3.3351 3.3351 5.5879 5.5879 5.5879 5.5879 5.8031 5.8031 5.8031 5.8031 5.9305 5.9305 5.9305 5.9305 6.8594 6.8594 6.8594 6.8594 7.0486 7.0486 7.0486 7.0486 11.4260 11.4260 11.4260 11.4260 12.8871 12.8871 12.8871 12.8871 k = 0.0000 0.5000 0.1107 ( 3140 PWs) bands (ev): -8.4104 -8.4104 -8.4104 -8.4104 1.6331 1.6331 1.6331 1.6331 2.9908 2.9908 2.9908 2.9908 3.3380 3.3380 3.3380 3.3380 5.5886 5.5886 5.5886 5.5886 5.8032 5.8032 5.8032 5.8032 5.9315 5.9315 5.9315 5.9315 6.8689 6.8689 6.8689 6.8689 7.0533 7.0533 7.0533 7.0533 11.3590 11.3590 11.3590 11.3590 12.9421 12.9421 12.9421 12.9421 k = 0.0000 0.5000 0.1230 ( 3140 PWs) bands (ev): -8.4094 -8.4094 -8.4094 -8.4094 1.5898 1.5898 1.5898 1.5898 3.0331 3.0331 3.0331 3.0331 3.3420 3.3420 3.3420 3.3420 5.5894 5.5894 5.5894 5.5894 5.8033 5.8033 5.8033 5.8033 5.9325 5.9325 5.9325 5.9325 6.8794 6.8794 6.8794 6.8794 7.0585 7.0585 7.0585 7.0585 11.2897 11.2897 11.2897 11.2897 13.0001 13.0001 13.0001 13.0001 k = 0.0000 0.5000 0.1353 ( 3138 PWs) bands (ev): -8.4083 -8.4083 -8.4083 -8.4083 1.5463 1.5463 1.5463 1.5463 3.0742 3.0742 3.0742 3.0742 3.3473 3.3473 3.3473 3.3473 5.5902 5.5902 5.5902 5.5902 5.8035 5.8035 5.8035 5.8035 5.9336 5.9336 5.9336 5.9336 6.8909 6.8909 6.8909 6.8909 7.0640 7.0640 7.0640 7.0640 11.2187 11.2187 11.2187 11.2187 13.0612 13.0612 13.0612 13.0612 k = 0.0000 0.5000 0.1476 ( 3138 PWs) bands (ev): -8.4071 -8.4071 -8.4071 -8.4071 1.5032 1.5032 1.5032 1.5032 3.1132 3.1132 3.1132 3.1132 3.3545 3.3545 3.3545 3.3545 5.5910 5.5910 5.5910 5.5910 5.8038 5.8038 5.8038 5.8038 5.9346 5.9346 5.9346 5.9346 6.9032 6.9032 6.9032 6.9032 7.0699 7.0699 7.0699 7.0699 11.1467 11.1467 11.1467 11.1467 13.1250 13.1250 13.1250 13.1250 k = 0.0000 0.5000 0.1599 ( 3142 PWs) bands (ev): -8.4059 -8.4059 -8.4059 -8.4059 1.4608 1.4608 1.4608 1.4608 3.1490 3.1490 3.1490 3.1490 3.3644 3.3644 3.3644 3.3644 5.5919 5.5919 5.5919 5.5919 5.8041 5.8041 5.8041 5.8041 5.9355 5.9355 5.9355 5.9355 6.9164 6.9164 6.9164 6.9164 7.0760 7.0760 7.0760 7.0760 11.0744 11.0744 11.0744 11.0744 13.1915 13.1915 13.1915 13.1915 k = 0.0000 0.5000 0.1722 ( 3142 PWs) bands (ev): -8.4047 -8.4047 -8.4047 -8.4047 1.4193 1.4193 1.4193 1.4193 3.1803 3.1803 3.1803 3.1803 3.3778 3.3778 3.3778 3.3778 5.5927 5.5927 5.5927 5.5927 5.8045 5.8045 5.8045 5.8045 5.9365 5.9365 5.9365 5.9365 6.9304 6.9304 6.9304 6.9304 7.0823 7.0823 7.0823 7.0823 11.0022 11.0022 11.0022 11.0022 13.2604 13.2604 13.2604 13.2604 k = 0.0000 0.5000 0.1845 ( 3130 PWs) bands (ev): -8.4034 -8.4034 -8.4034 -8.4034 1.3791 1.3791 1.3791 1.3791 3.2063 3.2063 3.2063 3.2063 3.3955 3.3955 3.3955 3.3955 5.5936 5.5936 5.5936 5.5936 5.8050 5.8050 5.8050 5.8050 5.9374 5.9374 5.9374 5.9374 6.9450 6.9450 6.9450 6.9450 7.0888 7.0888 7.0888 7.0888 10.9306 10.9306 10.9306 10.9306 13.3317 13.3317 13.3317 13.3317 k = 0.0000 0.5000 0.1968 ( 3140 PWs) bands (ev): -8.4021 -8.4021 -8.4021 -8.4021 1.3402 1.3402 1.3402 1.3402 3.2265 3.2265 3.2265 3.2265 3.4175 3.4175 3.4175 3.4175 5.5944 5.5944 5.5944 5.5944 5.8055 5.8055 5.8055 5.8055 5.9381 5.9381 5.9381 5.9381 6.9602 6.9602 6.9602 6.9602 7.0954 7.0954 7.0954 7.0954 10.8602 10.8602 10.8602 10.8602 13.4050 13.4050 13.4050 13.4051 k = 0.0000 0.5000 0.2091 ( 3140 PWs) bands (ev): -8.4008 -8.4008 -8.4008 -8.4008 1.3030 1.3030 1.3030 1.3030 3.2416 3.2416 3.2416 3.2416 3.4430 3.4430 3.4430 3.4430 5.5953 5.5953 5.5953 5.5953 5.8060 5.8060 5.8060 5.8060 5.9388 5.9388 5.9388 5.9388 6.9758 6.9758 6.9758 6.9758 7.1020 7.1020 7.1020 7.1020 10.7913 10.7913 10.7913 10.7913 13.4803 13.4803 13.4803 13.4803 k = 0.0000 0.5000 0.2214 ( 3142 PWs) bands (ev): -8.3995 -8.3995 -8.3995 -8.3995 1.2675 1.2675 1.2675 1.2675 3.2524 3.2524 3.2524 3.2524 3.4709 3.4709 3.4709 3.4709 5.5961 5.5961 5.5961 5.5961 5.8066 5.8066 5.8066 5.8066 5.9394 5.9394 5.9394 5.9394 6.9917 6.9917 6.9917 6.9917 7.1086 7.1086 7.1086 7.1086 10.7244 10.7244 10.7244 10.7244 13.5571 13.5571 13.5571 13.5571 k = 0.0000 0.5000 0.2338 ( 3138 PWs) bands (ev): -8.3983 -8.3983 -8.3983 -8.3983 1.2339 1.2339 1.2339 1.2339 3.2603 3.2603 3.2603 3.2603 3.4997 3.4997 3.4997 3.4997 5.5968 5.5968 5.5968 5.5968 5.8073 5.8073 5.8073 5.8073 5.9399 5.9399 5.9399 5.9399 7.0077 7.0077 7.0077 7.0077 7.1152 7.1152 7.1152 7.1152 10.6599 10.6599 10.6599 10.6599 13.6350 13.6350 13.6350 13.6350 k = 0.0000 0.5000 0.2461 ( 3138 PWs) bands (ev): -8.3970 -8.3970 -8.3970 -8.3970 1.2024 1.2024 1.2024 1.2024 3.2660 3.2660 3.2660 3.2660 3.5286 3.5286 3.5286 3.5286 5.5975 5.5975 5.5975 5.5975 5.8080 5.8080 5.8080 5.8080 5.9403 5.9403 5.9403 5.9403 7.0236 7.0236 7.0236 7.0236 7.1217 7.1217 7.1217 7.1217 10.5982 10.5982 10.5982 10.5982 13.7135 13.7135 13.7135 13.7135 k = 0.0000 0.5000 0.2584 ( 3136 PWs) bands (ev): -8.3959 -8.3959 -8.3959 -8.3959 1.1730 1.1730 1.1730 1.1730 3.2702 3.2702 3.2702 3.2702 3.5567 3.5567 3.5567 3.5567 5.5982 5.5982 5.5982 5.5982 5.8087 5.8087 5.8087 5.8087 5.9406 5.9406 5.9406 5.9406 7.0393 7.0393 7.0393 7.0393 7.1280 7.1280 7.1280 7.1280 10.5397 10.5397 10.5397 10.5397 13.7921 13.7921 13.7921 13.7921 k = 0.0000 0.5000 0.2707 ( 3124 PWs) bands (ev): -8.3947 -8.3947 -8.3947 -8.3947 1.1458 1.1458 1.1458 1.1458 3.2734 3.2734 3.2734 3.2734 3.5834 3.5834 3.5834 3.5834 5.5989 5.5989 5.5989 5.5989 5.8095 5.8095 5.8095 5.8095 5.9409 5.9409 5.9409 5.9409 7.0545 7.0545 7.0545 7.0545 7.1341 7.1341 7.1341 7.1341 10.4848 10.4848 10.4848 10.4848 13.8701 13.8701 13.8701 13.8701 k = 0.0000 0.5000 0.2830 ( 3120 PWs) bands (ev): -8.3937 -8.3937 -8.3937 -8.3937 1.1210 1.1210 1.1210 1.1210 3.2757 3.2757 3.2757 3.2757 3.6084 3.6084 3.6084 3.6084 5.5995 5.5995 5.5995 5.5995 5.8103 5.8103 5.8103 5.8103 5.9410 5.9410 5.9410 5.9410 7.0690 7.0690 7.0690 7.0690 7.1400 7.1400 7.1400 7.1400 10.4338 10.4338 10.4338 10.4338 13.9464 13.9464 13.9464 13.9464 k = 0.0000 0.5000 0.2953 ( 3122 PWs) bands (ev): -8.3927 -8.3927 -8.3927 -8.3927 1.0986 1.0986 1.0986 1.0986 3.2776 3.2776 3.2776 3.2776 3.6312 3.6312 3.6312 3.6312 5.6000 5.6000 5.6000 5.6000 5.8110 5.8110 5.8110 5.8110 5.9410 5.9410 5.9410 5.9410 7.0826 7.0826 7.0826 7.0826 7.1456 7.1456 7.1456 7.1456 10.3871 10.3871 10.3871 10.3871 14.0199 14.0199 14.0199 14.0199 k = 0.0000 0.5000 0.3076 ( 3130 PWs) bands (ev): -8.3918 -8.3918 -8.3918 -8.3918 1.0787 1.0787 1.0787 1.0787 3.2790 3.2790 3.2790 3.2790 3.6518 3.6518 3.6518 3.6518 5.6004 5.6004 5.6004 5.6004 5.8116 5.8116 5.8116 5.8116 5.9410 5.9410 5.9410 5.9410 7.0949 7.0949 7.0949 7.0949 7.1508 7.1508 7.1508 7.1508 10.3449 10.3449 10.3449 10.3449 14.0851 14.0851 14.0851 14.0851 k = 0.0000 0.5000 0.3199 ( 3118 PWs) bands (ev): -8.3911 -8.3911 -8.3911 -8.3911 1.0613 1.0613 1.0613 1.0613 3.2800 3.2800 3.2800 3.2800 3.6699 3.6699 3.6699 3.6699 5.6009 5.6009 5.6009 5.6009 5.8123 5.8123 5.8123 5.8123 5.9410 5.9410 5.9410 5.9410 7.1059 7.1059 7.1059 7.1059 7.1558 7.1558 7.1558 7.1558 10.3077 10.3077 10.3077 10.3077 14.0707 14.0707 14.0707 14.0707 k = 0.0000 0.5000 0.3322 ( 3122 PWs) bands (ev): -8.3904 -8.3904 -8.3904 -8.3904 1.0465 1.0465 1.0465 1.0465 3.2809 3.2809 3.2809 3.2809 3.6854 3.6854 3.6854 3.6854 5.6012 5.6012 5.6012 5.6012 5.8129 5.8129 5.8129 5.8129 5.9409 5.9409 5.9409 5.9409 7.1153 7.1153 7.1153 7.1153 7.1604 7.1604 7.1604 7.1604 10.2756 10.2756 10.2756 10.2756 14.0450 14.0450 14.0450 14.0450 k = 0.0000 0.5000 0.3445 ( 3122 PWs) bands (ev): -8.3898 -8.3898 -8.3898 -8.3898 1.0344 1.0344 1.0344 1.0344 3.2815 3.2815 3.2815 3.2815 3.6983 3.6983 3.6983 3.6983 5.6015 5.6015 5.6015 5.6015 5.8134 5.8134 5.8134 5.8134 5.9408 5.9408 5.9408 5.9408 7.1229 7.1229 7.1229 7.1229 7.1644 7.1644 7.1644 7.1644 10.2491 10.2491 10.2491 10.2491 14.0235 14.0235 14.0235 14.0235 k = 0.0000 0.5000 0.3568 ( 3126 PWs) bands (ev): -8.3894 -8.3894 -8.3894 -8.3894 1.0249 1.0249 1.0249 1.0249 3.2819 3.2819 3.2819 3.2819 3.7083 3.7083 3.7083 3.7083 5.6017 5.6017 5.6017 5.6017 5.8138 5.8138 5.8138 5.8138 5.9407 5.9407 5.9407 5.9407 7.1288 7.1288 7.1288 7.1288 7.1679 7.1679 7.1679 7.1679 10.2281 10.2281 10.2281 10.2281 14.0067 14.0067 14.0067 14.0067 k = 0.0000 0.5000 0.3691 ( 3142 PWs) bands (ev): -8.3891 -8.3891 -8.3891 -8.3891 1.0181 1.0181 1.0181 1.0181 3.2822 3.2822 3.2822 3.2822 3.7155 3.7155 3.7155 3.7155 5.6018 5.6018 5.6018 5.6018 5.8140 5.8140 5.8140 5.8140 5.9406 5.9406 5.9406 5.9406 7.1329 7.1329 7.1329 7.1329 7.1705 7.1705 7.1705 7.1705 10.2131 10.2131 10.2131 10.2131 13.9946 13.9946 13.9946 13.9946 k = 0.0000 0.5000 0.3814 ( 3144 PWs) bands (ev): -8.3889 -8.3889 -8.3889 -8.3889 1.0140 1.0140 1.0140 1.0140 3.2824 3.2824 3.2824 3.2824 3.7198 3.7198 3.7198 3.7198 5.6019 5.6019 5.6019 5.6019 5.8142 5.8142 5.8142 5.8142 5.9406 5.9406 5.9406 5.9406 7.1354 7.1354 7.1354 7.1354 7.1722 7.1722 7.1722 7.1722 10.2040 10.2040 10.2040 10.2040 13.9873 13.9873 13.9873 13.9873 k = 0.0000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.3888 -8.3888 -8.3888 -8.3888 1.0127 1.0127 1.0127 1.0127 3.2825 3.2825 3.2825 3.2825 3.7213 3.7213 3.7213 3.7213 5.6019 5.6019 5.6019 5.6019 5.8142 5.8142 5.8142 5.8142 5.9406 5.9406 5.9406 5.9406 7.1362 7.1362 7.1362 7.1362 7.1727 7.1727 7.1727 7.1727 10.2009 10.2009 10.2009 10.2009 13.9849 13.9849 13.9849 13.9849 k = 0.5000 0.5000-0.0000 ( 3096 PWs) bands (ev): -8.2340 -8.2340 -8.2340 -8.2340 1.0233 1.0233 1.0233 1.0233 3.2089 3.2089 3.2089 3.2089 3.6575 3.6575 3.6575 3.6575 5.2774 5.2774 5.2774 5.2774 5.6774 5.6774 5.6774 5.6774 6.1650 6.1650 6.1650 6.1650 6.3186 6.3186 6.3186 6.3186 6.7795 6.7795 6.7795 6.7795 10.6974 10.6974 10.6974 10.6974 11.4942 11.4942 11.4942 11.4942 k = 0.5000 0.5000 0.0123 ( 3088 PWs) bands (ev): -8.2340 -8.2340 -8.2340 -8.2340 1.0244 1.0244 1.0244 1.0244 3.2081 3.2081 3.2081 3.2081 3.6552 3.6552 3.6552 3.6552 5.2779 5.2779 5.2779 5.2779 5.6771 5.6771 5.6771 5.6771 6.1649 6.1649 6.1649 6.1649 6.3178 6.3178 6.3178 6.3178 6.7800 6.7800 6.7800 6.7800 10.7014 10.7014 10.7014 10.7014 11.4975 11.4975 11.4975 11.4975 k = 0.5000 0.5000 0.0246 ( 3096 PWs) bands (ev): -8.2339 -8.2339 -8.2339 -8.2339 1.0276 1.0276 1.0276 1.0276 3.2056 3.2056 3.2056 3.2056 3.6483 3.6483 3.6483 3.6483 5.2796 5.2796 5.2796 5.2796 5.6761 5.6761 5.6761 5.6761 6.1645 6.1645 6.1645 6.1645 6.3153 6.3153 6.3153 6.3153 6.7816 6.7816 6.7816 6.7816 10.7133 10.7133 10.7133 10.7133 11.5073 11.5073 11.5073 11.5073 k = 0.5000 0.5000 0.0369 ( 3100 PWs) bands (ev): -8.2338 -8.2338 -8.2338 -8.2338 1.0329 1.0329 1.0329 1.0329 3.2014 3.2014 3.2014 3.2014 3.6369 3.6369 3.6369 3.6369 5.2824 5.2824 5.2824 5.2824 5.6745 5.6745 5.6745 5.6745 6.1639 6.1639 6.1639 6.1639 6.3112 6.3112 6.3112 6.3112 6.7842 6.7842 6.7842 6.7842 10.7332 10.7332 10.7332 10.7332 11.5236 11.5236 11.5236 11.5236 k = 0.5000 0.5000 0.0492 ( 3100 PWs) bands (ev): -8.2336 -8.2336 -8.2336 -8.2336 1.0404 1.0404 1.0404 1.0404 3.1957 3.1957 3.1957 3.1957 3.6212 3.6212 3.6212 3.6212 5.2862 5.2862 5.2862 5.2862 5.6724 5.6724 5.6724 5.6724 6.1630 6.1630 6.1630 6.1630 6.3057 6.3057 6.3057 6.3057 6.7878 6.7878 6.7878 6.7878 10.7609 10.7609 10.7609 10.7609 11.5461 11.5461 11.5461 11.5461 k = 0.5000 0.5000 0.0615 ( 3112 PWs) bands (ev): -8.2333 -8.2333 -8.2333 -8.2333 1.0500 1.0500 1.0500 1.0500 3.1883 3.1883 3.1883 3.1883 3.6013 3.6013 3.6013 3.6013 5.2909 5.2909 5.2909 5.2909 5.6696 5.6696 5.6696 5.6696 6.1617 6.1617 6.1617 6.1617 6.2989 6.2989 6.2989 6.2989 6.7922 6.7922 6.7922 6.7922 10.7962 10.7962 10.7962 10.7962 11.5748 11.5748 11.5748 11.5748 k = 0.5000 0.5000 0.0738 ( 3112 PWs) bands (ev): -8.2330 -8.2330 -8.2330 -8.2330 1.0618 1.0618 1.0618 1.0618 3.1793 3.1793 3.1793 3.1793 3.5775 3.5775 3.5775 3.5775 5.2965 5.2965 5.2965 5.2965 5.6664 5.6664 5.6664 5.6664 6.1601 6.1601 6.1601 6.1601 6.2913 6.2913 6.2913 6.2913 6.7972 6.7972 6.7972 6.7972 10.8391 10.8391 10.8391 10.8391 11.6095 11.6095 11.6095 11.6095 k = 0.5000 0.5000 0.0861 ( 3112 PWs) bands (ev): -8.2326 -8.2326 -8.2326 -8.2326 1.0756 1.0756 1.0756 1.0756 3.1687 3.1687 3.1687 3.1687 3.5500 3.5500 3.5500 3.5500 5.3029 5.3029 5.3029 5.3029 5.6628 5.6628 5.6628 5.6628 6.1581 6.1581 6.1581 6.1581 6.2829 6.2829 6.2829 6.2829 6.8027 6.8027 6.8027 6.8027 10.8893 10.8893 10.8893 10.8893 11.6499 11.6499 11.6499 11.6499 k = 0.5000 0.5000 0.0984 ( 3112 PWs) bands (ev): -8.2322 -8.2322 -8.2322 -8.2322 1.0915 1.0915 1.0915 1.0915 3.1566 3.1566 3.1566 3.1566 3.5192 3.5192 3.5192 3.5192 5.3099 5.3099 5.3099 5.3099 5.6588 5.6588 5.6588 5.6588 6.1556 6.1556 6.1556 6.1556 6.2741 6.2741 6.2741 6.2741 6.8085 6.8085 6.8085 6.8085 10.9467 10.9467 10.9467 10.9467 11.6957 11.6957 11.6957 11.6957 k = 0.5000 0.5000 0.1107 ( 3096 PWs) bands (ev): -8.2318 -8.2318 -8.2318 -8.2318 1.1095 1.1095 1.1095 1.1095 3.1427 3.1427 3.1427 3.1427 3.4855 3.4855 3.4855 3.4855 5.3176 5.3176 5.3176 5.3176 5.6545 5.6545 5.6545 5.6545 6.1525 6.1525 6.1525 6.1525 6.2652 6.2652 6.2652 6.2652 6.8147 6.8147 6.8147 6.8147 11.0108 11.0108 11.0108 11.0108 11.7467 11.7467 11.7467 11.7467 k = 0.5000 0.5000 0.1230 ( 3096 PWs) bands (ev): -8.2313 -8.2313 -8.2313 -8.2313 1.1296 1.1296 1.1296 1.1296 3.1272 3.1272 3.1272 3.1272 3.4494 3.4494 3.4494 3.4494 5.3256 5.3256 5.3256 5.3256 5.6500 5.6500 5.6500 5.6500 6.1487 6.1487 6.1487 6.1487 6.2564 6.2564 6.2564 6.2564 6.8208 6.8208 6.8208 6.8208 11.0816 11.0816 11.0816 11.0816 11.8023 11.8023 11.8023 11.8023 k = 0.5000 0.5000 0.1353 ( 3096 PWs) bands (ev): -8.2308 -8.2308 -8.2308 -8.2308 1.1516 1.1516 1.1516 1.1516 3.1097 3.1097 3.1097 3.1097 3.4114 3.4114 3.4114 3.4114 5.3339 5.3339 5.3339 5.3339 5.6453 5.6453 5.6453 5.6453 6.1441 6.1441 6.1441 6.1441 6.2480 6.2480 6.2480 6.2480 6.8270 6.8270 6.8270 6.8270 11.1585 11.1585 11.1585 11.1585 11.8622 11.8622 11.8622 11.8622 k = 0.5000 0.5000 0.1476 ( 3096 PWs) bands (ev): -8.2302 -8.2302 -8.2302 -8.2302 1.1757 1.1757 1.1757 1.1757 3.0901 3.0901 3.0901 3.0901 3.3722 3.3722 3.3722 3.3722 5.3425 5.3425 5.3425 5.3425 5.6404 5.6404 5.6404 5.6404 6.1387 6.1387 6.1387 6.1387 6.2403 6.2403 6.2403 6.2403 6.8331 6.8331 6.8331 6.8331 11.2414 11.2414 11.2414 11.2414 11.9261 11.9261 11.9261 11.9261 k = 0.5000 0.5000 0.1599 ( 3112 PWs) bands (ev): -8.2297 -8.2297 -8.2297 -8.2297 1.2017 1.2017 1.2017 1.2017 3.0679 3.0679 3.0679 3.0679 3.3324 3.3324 3.3324 3.3324 5.3511 5.3511 5.3511 5.3511 5.6355 5.6355 5.6355 5.6355 6.1323 6.1323 6.1323 6.1323 6.2333 6.2333 6.2333 6.2333 6.8390 6.8390 6.8390 6.8390 11.3299 11.3299 11.3299 11.3299 11.9933 11.9933 11.9933 11.9933 k = 0.5000 0.5000 0.1722 ( 3112 PWs) bands (ev): -8.2291 -8.2291 -8.2291 -8.2291 1.2296 1.2296 1.2296 1.2296 3.0428 3.0428 3.0428 3.0428 3.2931 3.2931 3.2931 3.2931 5.3597 5.3597 5.3597 5.3597 5.6307 5.6307 5.6307 5.6307 6.1252 6.1252 6.1252 6.1252 6.2272 6.2272 6.2272 6.2272 6.8447 6.8447 6.8447 6.8447 11.4234 11.4234 11.4234 11.4234 12.0636 12.0636 12.0636 12.0636 k = 0.5000 0.5000 0.1845 ( 3120 PWs) bands (ev): -8.2285 -8.2285 -8.2285 -8.2285 1.2594 1.2594 1.2594 1.2594 3.0141 3.0141 3.0141 3.0141 3.2552 3.2552 3.2552 3.2552 5.3683 5.3683 5.3683 5.3683 5.6259 5.6259 5.6259 5.6259 6.1175 6.1175 6.1175 6.1175 6.2220 6.2220 6.2220 6.2220 6.8501 6.8501 6.8501 6.8501 11.5216 11.5216 11.5216 11.5216 12.1363 12.1363 12.1363 12.1363 k = 0.5000 0.5000 0.1968 ( 3120 PWs) bands (ev): -8.2279 -8.2279 -8.2279 -8.2279 1.2910 1.2910 1.2910 1.2910 2.9813 2.9813 2.9813 2.9813 3.2197 3.2197 3.2197 3.2197 5.3768 5.3768 5.3768 5.3768 5.6213 5.6213 5.6213 5.6213 6.1092 6.1092 6.1092 6.1092 6.2176 6.2176 6.2176 6.2176 6.8553 6.8553 6.8553 6.8553 11.6241 11.6241 11.6241 11.6241 12.2110 12.2110 12.2110 12.2110 k = 0.5000 0.5000 0.2091 ( 3120 PWs) bands (ev): -8.2273 -8.2273 -8.2273 -8.2273 1.3244 1.3244 1.3244 1.3244 2.9441 2.9441 2.9441 2.9441 3.1872 3.1872 3.1872 3.1872 5.3851 5.3851 5.3851 5.3851 5.6168 5.6168 5.6168 5.6168 6.1006 6.1006 6.1006 6.1006 6.2139 6.2139 6.2139 6.2139 6.8602 6.8602 6.8602 6.8602 11.7302 11.7302 11.7302 11.7302 12.2871 12.2871 12.2871 12.2871 k = 0.5000 0.5000 0.2214 ( 3120 PWs) bands (ev): -8.2267 -8.2267 -8.2267 -8.2267 1.3595 1.3595 1.3595 1.3595 2.9024 2.9024 2.9024 2.9024 3.1582 3.1582 3.1582 3.1582 5.3930 5.3930 5.3930 5.3930 5.6126 5.6126 5.6126 5.6126 6.0918 6.0918 6.0918 6.0918 6.2108 6.2108 6.2108 6.2108 6.8648 6.8648 6.8648 6.8648 11.8393 11.8393 11.8393 11.8393 12.3640 12.3640 12.3640 12.3640 k = 0.5000 0.5000 0.2338 ( 3128 PWs) bands (ev): -8.2261 -8.2261 -8.2261 -8.2261 1.3962 1.3962 1.3962 1.3962 2.8568 2.8568 2.8568 2.8568 3.1326 3.1326 3.1326 3.1326 5.4006 5.4006 5.4006 5.4006 5.6087 5.6087 5.6087 5.6087 6.0829 6.0829 6.0829 6.0829 6.2083 6.2083 6.2083 6.2083 6.8690 6.8690 6.8690 6.8690 11.9507 11.9507 11.9507 11.9507 12.4411 12.4411 12.4411 12.4411 k = 0.5000 0.5000 0.2461 ( 3140 PWs) bands (ev): -8.2255 -8.2255 -8.2255 -8.2255 1.4345 1.4345 1.4345 1.4345 2.8079 2.8079 2.8079 2.8079 3.1101 3.1101 3.1101 3.1101 5.4079 5.4079 5.4079 5.4079 5.6049 5.6049 5.6049 5.6049 6.0742 6.0742 6.0742 6.0742 6.2061 6.2061 6.2061 6.2061 6.8730 6.8730 6.8730 6.8730 12.0636 12.0636 12.0636 12.0636 12.5177 12.5177 12.5177 12.5177 k = 0.5000 0.5000 0.2584 ( 3148 PWs) bands (ev): -8.2250 -8.2250 -8.2250 -8.2250 1.4741 1.4741 1.4741 1.4741 2.7564 2.7564 2.7564 2.7564 3.0903 3.0903 3.0903 3.0903 5.4147 5.4147 5.4147 5.4147 5.6015 5.6015 5.6015 5.6015 6.0659 6.0659 6.0659 6.0659 6.2043 6.2043 6.2043 6.2043 6.8765 6.8765 6.8765 6.8765 12.1771 12.1771 12.1771 12.1771 12.5933 12.5933 12.5933 12.5933 k = 0.5000 0.5000 0.2707 ( 3148 PWs) bands (ev): -8.2245 -8.2245 -8.2245 -8.2245 1.5150 1.5150 1.5150 1.5150 2.7033 2.7033 2.7033 2.7033 3.0729 3.0729 3.0729 3.0729 5.4209 5.4209 5.4209 5.4209 5.5985 5.5985 5.5985 5.5985 6.0579 6.0579 6.0579 6.0579 6.2029 6.2029 6.2029 6.2029 6.8797 6.8797 6.8797 6.8797 12.2899 12.2899 12.2899 12.2899 12.6673 12.6673 12.6673 12.6673 k = 0.5000 0.5000 0.2830 ( 3160 PWs) bands (ev): -8.2240 -8.2240 -8.2240 -8.2240 1.5569 1.5569 1.5569 1.5569 2.6491 2.6491 2.6491 2.6491 3.0575 3.0575 3.0575 3.0575 5.4266 5.4266 5.4266 5.4266 5.5958 5.5958 5.5958 5.5958 6.0505 6.0505 6.0505 6.0505 6.2015 6.2015 6.2015 6.2015 6.8826 6.8826 6.8826 6.8826 12.4007 12.4007 12.4007 12.4007 12.7390 12.7390 12.7390 12.7390 k = 0.5000 0.5000 0.2953 ( 3160 PWs) bands (ev): -8.2236 -8.2236 -8.2236 -8.2236 1.5996 1.5996 1.5996 1.5996 2.5946 2.5946 2.5946 2.5946 3.0441 3.0441 3.0441 3.0441 5.4318 5.4318 5.4318 5.4318 5.5934 5.5934 5.5934 5.5934 6.0436 6.0436 6.0436 6.0436 6.2005 6.2005 6.2005 6.2005 6.8852 6.8852 6.8852 6.8852 12.5077 12.5077 12.5077 12.5077 12.8079 12.8079 12.8079 12.8079 k = 0.5000 0.5000 0.3076 ( 3152 PWs) bands (ev): -8.2231 -8.2231 -8.2231 -8.2231 1.6428 1.6428 1.6428 1.6428 2.5404 2.5404 2.5404 2.5404 3.0323 3.0323 3.0323 3.0323 5.4364 5.4364 5.4364 5.4364 5.5914 5.5914 5.5914 5.5914 6.0374 6.0374 6.0374 6.0374 6.1997 6.1997 6.1997 6.1997 6.8875 6.8875 6.8875 6.8875 12.6089 12.6089 12.6089 12.6089 12.8736 12.8736 12.8736 12.8736 k = 0.5000 0.5000 0.3199 ( 3148 PWs) bands (ev): -8.2228 -8.2228 -8.2228 -8.2228 1.6859 1.6859 1.6859 1.6859 2.4873 2.4873 2.4873 2.4873 3.0223 3.0223 3.0223 3.0223 5.4404 5.4404 5.4404 5.4404 5.5898 5.5898 5.5898 5.5898 6.0319 6.0319 6.0319 6.0319 6.1990 6.1990 6.1990 6.1990 6.8894 6.8894 6.8894 6.8894 12.7017 12.7017 12.7017 12.7017 12.9357 12.9357 12.9357 12.9357 k = 0.5000 0.5000 0.3322 ( 3152 PWs) bands (ev): -8.2225 -8.2225 -8.2225 -8.2225 1.7283 1.7283 1.7283 1.7283 2.4362 2.4362 2.4362 2.4362 3.0138 3.0138 3.0138 3.0138 5.4437 5.4437 5.4437 5.4437 5.5884 5.5884 5.5884 5.5884 6.0271 6.0271 6.0271 6.0271 6.1985 6.1985 6.1985 6.1985 6.8911 6.8911 6.8911 6.8911 12.7835 12.7835 12.7835 12.7835 12.9936 12.9936 12.9936 12.9936 k = 0.5000 0.5000 0.3445 ( 3152 PWs) bands (ev): -8.2222 -8.2222 -8.2222 -8.2222 1.7687 1.7687 1.7687 1.7687 2.3884 2.3884 2.3884 2.3884 3.0069 3.0069 3.0069 3.0069 5.4465 5.4465 5.4465 5.4465 5.5873 5.5873 5.5873 5.5873 6.0232 6.0232 6.0232 6.0232 6.1980 6.1980 6.1980 6.1980 6.8924 6.8924 6.8924 6.8924 12.8517 12.8517 12.8517 12.8517 13.0467 13.0467 13.0467 13.0467 k = 0.5000 0.5000 0.3568 ( 3144 PWs) bands (ev): -8.2220 -8.2220 -8.2220 -8.2220 1.8056 1.8056 1.8056 1.8056 2.3457 2.3457 2.3457 2.3457 3.0015 3.0015 3.0015 3.0015 5.4487 5.4487 5.4487 5.4487 5.5865 5.5865 5.5865 5.5865 6.0201 6.0201 6.0201 6.0201 6.1977 6.1977 6.1977 6.1977 6.8935 6.8935 6.8935 6.8935 12.9047 12.9047 12.9047 12.9047 13.0929 13.0929 13.0929 13.0929 k = 0.5000 0.5000 0.3691 ( 3152 PWs) bands (ev): -8.2219 -8.2219 -8.2219 -8.2219 1.8362 1.8362 1.8362 1.8362 2.3109 2.3109 2.3109 2.3109 2.9977 2.9977 2.9977 2.9977 5.4502 5.4502 5.4502 5.4502 5.5859 5.5859 5.5859 5.5859 6.0178 6.0178 6.0178 6.0178 6.1974 6.1974 6.1974 6.1974 6.8942 6.8942 6.8942 6.8942 12.9421 12.9421 12.9421 12.9421 13.1292 13.1292 13.1292 13.1292 k = 0.5000 0.5000 0.3814 ( 3144 PWs) bands (ev): -8.2218 -8.2218 -8.2218 -8.2218 1.8571 1.8571 1.8571 1.8571 2.2874 2.2874 2.2874 2.2874 2.9954 2.9954 2.9954 2.9954 5.4512 5.4512 5.4512 5.4512 5.5857 5.5857 5.5857 5.5857 6.0165 6.0165 6.0165 6.0165 6.1973 6.1973 6.1973 6.1973 6.8946 6.8946 6.8946 6.8946 12.9642 12.9642 12.9642 12.9642 13.1527 13.1527 13.1527 13.1527 k = 0.5000 0.5000 0.3937 ( 3144 PWs) bands (ev): -8.2217 -8.2217 -8.2217 -8.2217 1.8646 1.8646 1.8646 1.8646 2.2791 2.2791 2.2791 2.2791 2.9946 2.9946 2.9946 2.9946 5.4515 5.4515 5.4515 5.4515 5.5855 5.5855 5.5855 5.5855 6.0160 6.0160 6.0160 6.0160 6.1973 6.1973 6.1973 6.1973 6.8948 6.8948 6.8948 6.8948 12.9715 12.9715 12.9715 12.9715 13.1609 13.1609 13.1609 13.1609 Writing output data file CuBr.save init_run : 0.21s CPU 0.52s WALL ( 1 calls) electrons : 89.87s CPU 93.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 89.86s CPU 93.42s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 379 calls) cegterg : 80.62s CPU 81.96s WALL ( 422 calls) Called by sum_band: Called by *egterg: h_psi : 47.49s CPU 48.81s WALL ( 6543 calls) s_psi : 3.40s CPU 3.42s WALL ( 6543 calls) g_psi : 0.10s CPU 0.13s WALL ( 5742 calls) cdiaghg : 28.24s CPU 28.46s WALL ( 6121 calls) cegterg:over : 2.99s CPU 3.13s WALL ( 5742 calls) cegterg:upda : 2.26s CPU 2.21s WALL ( 5742 calls) cegterg:last : 1.60s CPU 1.67s WALL ( 1180 calls) cdiaghg:chol : 1.72s CPU 1.54s WALL ( 6121 calls) cdiaghg:inve : 0.73s CPU 0.72s WALL ( 6121 calls) cdiaghg:para : 1.85s CPU 1.76s WALL ( 12242 calls) Called by h_psi: h_psi:vloc : 42.35s CPU 43.50s WALL ( 6543 calls) h_psi:vnl : 5.03s CPU 5.19s WALL ( 6543 calls) add_vuspsi : 2.55s CPU 2.62s WALL ( 6543 calls) General routines calbec : 2.46s CPU 2.55s WALL ( 6543 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.03s CPU 41.10s WALL ( 616360 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.17s CPU 0.18s WALL ( 758 calls) Parallel routines fft_scatter : 15.72s CPU 16.11s WALL ( 616383 calls) PWSCF : 1m43.68s CPU 2m17.13s WALL This run was terminated on: 16: 5:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=