Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:38 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: ./RbN3.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 51 27 8 1365 546 92 Max 52 28 10 1368 560 95 Sum 1861 1005 305 49219 19913 3337 bravais-lattice index = 14 lattice parameter (alat) = 8.4981 a.u. unit-cell volume = 505.9002 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.498098 celldm(2)= 1.000000 celldm(3)= 0.824327 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 0.824327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.213110 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 378 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0026455 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0026455 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0026455 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0026455 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0026455 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0026455 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026455 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0026455 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0026455 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0026455 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0026455 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0026455 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0026455 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026455 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0026455 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0026455 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0026455 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0026455 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0026455 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0026455 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026455 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0026455 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0026455 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0026455 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0026455 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0026455 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0026455 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026455 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0026455 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0026455 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0026455 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0026455 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0026455 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0026455 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0026455 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0026455 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0026455 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0026455 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0026455 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0026455 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0026455 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0026455 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0026455 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0026455 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0026455 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0026455 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0026455 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0026455 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0026455 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0026455 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0026455 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0026455 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0026455 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0026455 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0026455 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0026455 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0026455 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0026455 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0026455 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0026455 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0026455 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026455 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0026455 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0026455 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0026455 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0026455 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0026455 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0026455 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 74) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0026455 k( 75) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0026455 k( 76) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0026455 k( 77) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0026455 k( 78) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0026455 k( 79) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0026455 k( 80) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0026455 k( 81) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0026455 k( 82) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0026455 k( 83) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0026455 k( 84) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0026455 k( 85) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0026455 k( 86) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0026455 k( 87) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0026455 k( 88) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0026455 k( 89) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0026455 k( 90) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0026455 k( 91) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0026455 k( 92) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0026455 k( 93) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0026455 k( 94) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0026455 k( 95) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0026455 k( 96) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0026455 k( 97) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0026455 k( 98) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0026455 k( 99) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0026455 k( 100) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0026455 k( 101) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0026455 k( 102) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0026455 k( 103) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0026455 k( 104) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0026455 k( 105) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0026455 k( 106) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0026455 k( 107) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0026455 k( 108) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0026455 k( 109) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0026455 k( 110) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0026455 k( 111) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0026455 k( 112) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0026455 k( 113) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0026455 k( 114) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0026455 k( 115) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0026455 k( 116) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0026455 k( 117) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0026455 k( 118) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0026455 k( 119) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0026455 k( 120) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0026455 k( 121) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0026455 k( 122) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0026455 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 125) = ( 0.0000000 0.0000000 0.0141059), wk = 0.0026455 k( 126) = ( 0.0000000 0.0000000 0.0282119), wk = 0.0026455 k( 127) = ( 0.0000000 0.0000000 0.0423178), wk = 0.0026455 k( 128) = ( 0.0000000 0.0000000 0.0564237), wk = 0.0026455 k( 129) = ( 0.0000000 0.0000000 0.0705297), wk = 0.0026455 k( 130) = ( 0.0000000 0.0000000 0.0846356), wk = 0.0026455 k( 131) = ( 0.0000000 0.0000000 0.0987415), wk = 0.0026455 k( 132) = ( 0.0000000 0.0000000 0.1128475), wk = 0.0026455 k( 133) = ( 0.0000000 0.0000000 0.1269534), wk = 0.0026455 k( 134) = ( 0.0000000 0.0000000 0.1410593), wk = 0.0026455 k( 135) = ( 0.0000000 0.0000000 0.1551653), wk = 0.0026455 k( 136) = ( 0.0000000 0.0000000 0.1692712), wk = 0.0026455 k( 137) = ( 0.0000000 0.0000000 0.1833771), wk = 0.0026455 k( 138) = ( 0.0000000 0.0000000 0.1974831), wk = 0.0026455 k( 139) = ( 0.0000000 0.0000000 0.2115890), wk = 0.0026455 k( 140) = ( 0.0000000 0.0000000 0.2256949), wk = 0.0026455 k( 141) = ( 0.0000000 0.0000000 0.2398009), wk = 0.0026455 k( 142) = ( 0.0000000 0.0000000 0.2539068), wk = 0.0026455 k( 143) = ( 0.0000000 0.0000000 0.2680127), wk = 0.0026455 k( 144) = ( 0.0000000 0.0000000 0.2821187), wk = 0.0026455 k( 145) = ( 0.0000000 0.0000000 0.2962246), wk = 0.0026455 k( 146) = ( 0.0000000 0.0000000 0.3103305), wk = 0.0026455 k( 147) = ( 0.0000000 0.0000000 0.3244365), wk = 0.0026455 k( 148) = ( 0.0000000 0.0000000 0.3385424), wk = 0.0026455 k( 149) = ( 0.0000000 0.0000000 0.3526483), wk = 0.0026455 k( 150) = ( 0.0000000 0.0000000 0.3667543), wk = 0.0026455 k( 151) = ( 0.0000000 0.0000000 0.3808602), wk = 0.0026455 k( 152) = ( 0.0000000 0.0000000 0.3949662), wk = 0.0026455 k( 153) = ( 0.0000000 0.0000000 0.4090721), wk = 0.0026455 k( 154) = ( 0.0000000 0.0000000 0.4231780), wk = 0.0026455 k( 155) = ( 0.0000000 0.0000000 0.4372840), wk = 0.0026455 k( 156) = ( 0.0000000 0.0000000 0.4513899), wk = 0.0026455 k( 157) = ( 0.0000000 0.0000000 0.4654958), wk = 0.0026455 k( 158) = ( 0.0000000 0.0000000 0.4796018), wk = 0.0026455 k( 159) = ( 0.0000000 0.0000000 0.4937077), wk = 0.0026455 k( 160) = ( 0.0000000 0.0000000 0.5078136), wk = 0.0026455 k( 161) = ( 0.0000000 0.0000000 0.5219196), wk = 0.0026455 k( 162) = ( 0.0000000 0.0000000 0.5360255), wk = 0.0026455 k( 163) = ( 0.0000000 0.0000000 0.5501314), wk = 0.0026455 k( 164) = ( 0.0000000 0.0000000 0.5642374), wk = 0.0026455 k( 165) = ( 0.0000000 0.0000000 0.5783433), wk = 0.0026455 k( 166) = ( 0.0000000 0.0000000 0.5924492), wk = 0.0026455 k( 167) = ( 0.0000000 0.0000000 0.6065552), wk = 0.0026455 k( 168) = ( 0.0000000 0.0000000 0.6065552), wk = 0.0026455 k( 169) = ( 0.0000000 0.0142857 0.6065552), wk = 0.0026455 k( 170) = ( 0.0000000 0.0285714 0.6065552), wk = 0.0026455 k( 171) = ( 0.0000000 0.0428571 0.6065552), wk = 0.0026455 k( 172) = ( 0.0000000 0.0571429 0.6065552), wk = 0.0026455 k( 173) = ( 0.0000000 0.0714286 0.6065552), wk = 0.0026455 k( 174) = ( 0.0000000 0.0857143 0.6065552), wk = 0.0026455 k( 175) = ( 0.0000000 0.1000000 0.6065552), wk = 0.0026455 k( 176) = ( 0.0000000 0.1142857 0.6065552), wk = 0.0026455 k( 177) = ( 0.0000000 0.1285714 0.6065552), wk = 0.0026455 k( 178) = ( 0.0000000 0.1428571 0.6065552), wk = 0.0026455 k( 179) = ( 0.0000000 0.1571429 0.6065552), wk = 0.0026455 k( 180) = ( 0.0000000 0.1714286 0.6065552), wk = 0.0026455 k( 181) = ( 0.0000000 0.1857143 0.6065552), wk = 0.0026455 k( 182) = ( 0.0000000 0.2000000 0.6065552), wk = 0.0026455 k( 183) = ( 0.0000000 0.2142857 0.6065552), wk = 0.0026455 k( 184) = ( 0.0000000 0.2285714 0.6065552), wk = 0.0026455 k( 185) = ( 0.0000000 0.2428571 0.6065552), wk = 0.0026455 k( 186) = ( 0.0000000 0.2571429 0.6065552), wk = 0.0026455 k( 187) = ( 0.0000000 0.2714286 0.6065552), wk = 0.0026455 k( 188) = ( 0.0000000 0.2857143 0.6065552), wk = 0.0026455 k( 189) = ( 0.0000000 0.3000000 0.6065552), wk = 0.0026455 k( 190) = ( 0.0000000 0.3142857 0.6065552), wk = 0.0026455 k( 191) = ( 0.0000000 0.3285714 0.6065552), wk = 0.0026455 k( 192) = ( 0.0000000 0.3428571 0.6065552), wk = 0.0026455 k( 193) = ( 0.0000000 0.3571429 0.6065552), wk = 0.0026455 k( 194) = ( 0.0000000 0.3714286 0.6065552), wk = 0.0026455 k( 195) = ( 0.0000000 0.3857143 0.6065552), wk = 0.0026455 k( 196) = ( 0.0000000 0.4000000 0.6065552), wk = 0.0026455 k( 197) = ( 0.0000000 0.4142857 0.6065552), wk = 0.0026455 k( 198) = ( 0.0000000 0.4285714 0.6065552), wk = 0.0026455 k( 199) = ( 0.0000000 0.4428571 0.6065552), wk = 0.0026455 k( 200) = ( 0.0000000 0.4571429 0.6065552), wk = 0.0026455 k( 201) = ( 0.0000000 0.4714286 0.6065552), wk = 0.0026455 k( 202) = ( 0.0000000 0.4857143 0.6065552), wk = 0.0026455 k( 203) = ( 0.0000000 0.5000000 0.6065552), wk = 0.0026455 k( 204) = ( 0.0000000 0.5000000 0.6065552), wk = 0.0026455 k( 205) = ( 0.0142857 0.5000000 0.6065552), wk = 0.0026455 k( 206) = ( 0.0285714 0.5000000 0.6065552), wk = 0.0026455 k( 207) = ( 0.0428571 0.5000000 0.6065552), wk = 0.0026455 k( 208) = ( 0.0571429 0.5000000 0.6065552), wk = 0.0026455 k( 209) = ( 0.0714286 0.5000000 0.6065552), wk = 0.0026455 k( 210) = ( 0.0857143 0.5000000 0.6065552), wk = 0.0026455 k( 211) = ( 0.1000000 0.5000000 0.6065552), wk = 0.0026455 k( 212) = ( 0.1142857 0.5000000 0.6065552), wk = 0.0026455 k( 213) = ( 0.1285714 0.5000000 0.6065552), wk = 0.0026455 k( 214) = ( 0.1428571 0.5000000 0.6065552), wk = 0.0026455 k( 215) = ( 0.1571429 0.5000000 0.6065552), wk = 0.0026455 k( 216) = ( 0.1714286 0.5000000 0.6065552), wk = 0.0026455 k( 217) = ( 0.1857143 0.5000000 0.6065552), wk = 0.0026455 k( 218) = ( 0.2000000 0.5000000 0.6065552), wk = 0.0026455 k( 219) = ( 0.2142857 0.5000000 0.6065552), wk = 0.0026455 k( 220) = ( 0.2285714 0.5000000 0.6065552), wk = 0.0026455 k( 221) = ( 0.2428571 0.5000000 0.6065552), wk = 0.0026455 k( 222) = ( 0.2571429 0.5000000 0.6065552), wk = 0.0026455 k( 223) = ( 0.2714286 0.5000000 0.6065552), wk = 0.0026455 k( 224) = ( 0.2857143 0.5000000 0.6065552), wk = 0.0026455 k( 225) = ( 0.3000000 0.5000000 0.6065552), wk = 0.0026455 k( 226) = ( 0.3142857 0.5000000 0.6065552), wk = 0.0026455 k( 227) = ( 0.3285714 0.5000000 0.6065552), wk = 0.0026455 k( 228) = ( 0.3428571 0.5000000 0.6065552), wk = 0.0026455 k( 229) = ( 0.3571429 0.5000000 0.6065552), wk = 0.0026455 k( 230) = ( 0.3714286 0.5000000 0.6065552), wk = 0.0026455 k( 231) = ( 0.3857143 0.5000000 0.6065552), wk = 0.0026455 k( 232) = ( 0.4000000 0.5000000 0.6065552), wk = 0.0026455 k( 233) = ( 0.4142857 0.5000000 0.6065552), wk = 0.0026455 k( 234) = ( 0.4285714 0.5000000 0.6065552), wk = 0.0026455 k( 235) = ( 0.4428571 0.5000000 0.6065552), wk = 0.0026455 k( 236) = ( 0.4571429 0.5000000 0.6065552), wk = 0.0026455 k( 237) = ( 0.4714286 0.5000000 0.6065552), wk = 0.0026455 k( 238) = ( 0.4857143 0.5000000 0.6065552), wk = 0.0026455 k( 239) = ( 0.5000000 0.5000000 0.6065552), wk = 0.0026455 k( 240) = ( 0.5000000 0.5000000 0.6065552), wk = 0.0026455 k( 241) = ( 0.4900000 0.4900000 0.6065552), wk = 0.0026455 k( 242) = ( 0.4800000 0.4800000 0.6065552), wk = 0.0026455 k( 243) = ( 0.4700000 0.4700000 0.6065552), wk = 0.0026455 k( 244) = ( 0.4600000 0.4600000 0.6065552), wk = 0.0026455 k( 245) = ( 0.4500000 0.4500000 0.6065552), wk = 0.0026455 k( 246) = ( 0.4400000 0.4400000 0.6065552), wk = 0.0026455 k( 247) = ( 0.4300000 0.4300000 0.6065552), wk = 0.0026455 k( 248) = ( 0.4200000 0.4200000 0.6065552), wk = 0.0026455 k( 249) = ( 0.4100000 0.4100000 0.6065552), wk = 0.0026455 k( 250) = ( 0.4000000 0.4000000 0.6065552), wk = 0.0026455 k( 251) = ( 0.3900000 0.3900000 0.6065552), wk = 0.0026455 k( 252) = ( 0.3800000 0.3800000 0.6065552), wk = 0.0026455 k( 253) = ( 0.3700000 0.3700000 0.6065552), wk = 0.0026455 k( 254) = ( 0.3600000 0.3600000 0.6065552), wk = 0.0026455 k( 255) = ( 0.3500000 0.3500000 0.6065552), wk = 0.0026455 k( 256) = ( 0.3400000 0.3400000 0.6065552), wk = 0.0026455 k( 257) = ( 0.3300000 0.3300000 0.6065552), wk = 0.0026455 k( 258) = ( 0.3200000 0.3200000 0.6065552), wk = 0.0026455 k( 259) = ( 0.3100000 0.3100000 0.6065552), wk = 0.0026455 k( 260) = ( 0.3000000 0.3000000 0.6065552), wk = 0.0026455 k( 261) = ( 0.2900000 0.2900000 0.6065552), wk = 0.0026455 k( 262) = ( 0.2800000 0.2800000 0.6065552), wk = 0.0026455 k( 263) = ( 0.2700000 0.2700000 0.6065552), wk = 0.0026455 k( 264) = ( 0.2600000 0.2600000 0.6065552), wk = 0.0026455 k( 265) = ( 0.2500000 0.2500000 0.6065552), wk = 0.0026455 k( 266) = ( 0.2400000 0.2400000 0.6065552), wk = 0.0026455 k( 267) = ( 0.2300000 0.2300000 0.6065552), wk = 0.0026455 k( 268) = ( 0.2200000 0.2200000 0.6065552), wk = 0.0026455 k( 269) = ( 0.2100000 0.2100000 0.6065552), wk = 0.0026455 k( 270) = ( 0.2000000 0.2000000 0.6065552), wk = 0.0026455 k( 271) = ( 0.1900000 0.1900000 0.6065552), wk = 0.0026455 k( 272) = ( 0.1800000 0.1800000 0.6065552), wk = 0.0026455 k( 273) = ( 0.1700000 0.1700000 0.6065552), wk = 0.0026455 k( 274) = ( 0.1600000 0.1600000 0.6065552), wk = 0.0026455 k( 275) = ( 0.1500000 0.1500000 0.6065552), wk = 0.0026455 k( 276) = ( 0.1400000 0.1400000 0.6065552), wk = 0.0026455 k( 277) = ( 0.1300000 0.1300000 0.6065552), wk = 0.0026455 k( 278) = ( 0.1200000 0.1200000 0.6065552), wk = 0.0026455 k( 279) = ( 0.1100000 0.1100000 0.6065552), wk = 0.0026455 k( 280) = ( 0.1000000 0.1000000 0.6065552), wk = 0.0026455 k( 281) = ( 0.0900000 0.0900000 0.6065552), wk = 0.0026455 k( 282) = ( 0.0800000 0.0800000 0.6065552), wk = 0.0026455 k( 283) = ( 0.0700000 0.0700000 0.6065552), wk = 0.0026455 k( 284) = ( 0.0600000 0.0600000 0.6065552), wk = 0.0026455 k( 285) = ( 0.0500000 0.0500000 0.6065552), wk = 0.0026455 k( 286) = ( 0.0400000 0.0400000 0.6065552), wk = 0.0026455 k( 287) = ( 0.0300000 0.0300000 0.6065552), wk = 0.0026455 k( 288) = ( 0.0200000 0.0200000 0.6065552), wk = 0.0026455 k( 289) = ( 0.0100000 0.0100000 0.6065552), wk = 0.0026455 k( 290) = ( 0.0000000 0.0000000 0.6065552), wk = 0.0026455 k( 291) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 292) = ( 0.0000000 0.5000000 0.0141059), wk = 0.0026455 k( 293) = ( 0.0000000 0.5000000 0.0282119), wk = 0.0026455 k( 294) = ( 0.0000000 0.5000000 0.0423178), wk = 0.0026455 k( 295) = ( 0.0000000 0.5000000 0.0564237), wk = 0.0026455 k( 296) = ( 0.0000000 0.5000000 0.0705297), wk = 0.0026455 k( 297) = ( 0.0000000 0.5000000 0.0846356), wk = 0.0026455 k( 298) = ( 0.0000000 0.5000000 0.0987415), wk = 0.0026455 k( 299) = ( 0.0000000 0.5000000 0.1128475), wk = 0.0026455 k( 300) = ( 0.0000000 0.5000000 0.1269534), wk = 0.0026455 k( 301) = ( 0.0000000 0.5000000 0.1410593), wk = 0.0026455 k( 302) = ( 0.0000000 0.5000000 0.1551653), wk = 0.0026455 k( 303) = ( 0.0000000 0.5000000 0.1692712), wk = 0.0026455 k( 304) = ( 0.0000000 0.5000000 0.1833771), wk = 0.0026455 k( 305) = ( 0.0000000 0.5000000 0.1974831), wk = 0.0026455 k( 306) = ( 0.0000000 0.5000000 0.2115890), wk = 0.0026455 k( 307) = ( 0.0000000 0.5000000 0.2256949), wk = 0.0026455 k( 308) = ( 0.0000000 0.5000000 0.2398009), wk = 0.0026455 k( 309) = ( 0.0000000 0.5000000 0.2539068), wk = 0.0026455 k( 310) = ( 0.0000000 0.5000000 0.2680127), wk = 0.0026455 k( 311) = ( 0.0000000 0.5000000 0.2821187), wk = 0.0026455 k( 312) = ( 0.0000000 0.5000000 0.2962246), wk = 0.0026455 k( 313) = ( 0.0000000 0.5000000 0.3103305), wk = 0.0026455 k( 314) = ( 0.0000000 0.5000000 0.3244365), wk = 0.0026455 k( 315) = ( 0.0000000 0.5000000 0.3385424), wk = 0.0026455 k( 316) = ( 0.0000000 0.5000000 0.3526483), wk = 0.0026455 k( 317) = ( 0.0000000 0.5000000 0.3667543), wk = 0.0026455 k( 318) = ( 0.0000000 0.5000000 0.3808602), wk = 0.0026455 k( 319) = ( 0.0000000 0.5000000 0.3949662), wk = 0.0026455 k( 320) = ( 0.0000000 0.5000000 0.4090721), wk = 0.0026455 k( 321) = ( 0.0000000 0.5000000 0.4231780), wk = 0.0026455 k( 322) = ( 0.0000000 0.5000000 0.4372840), wk = 0.0026455 k( 323) = ( 0.0000000 0.5000000 0.4513899), wk = 0.0026455 k( 324) = ( 0.0000000 0.5000000 0.4654958), wk = 0.0026455 k( 325) = ( 0.0000000 0.5000000 0.4796018), wk = 0.0026455 k( 326) = ( 0.0000000 0.5000000 0.4937077), wk = 0.0026455 k( 327) = ( 0.0000000 0.5000000 0.5078136), wk = 0.0026455 k( 328) = ( 0.0000000 0.5000000 0.5219196), wk = 0.0026455 k( 329) = ( 0.0000000 0.5000000 0.5360255), wk = 0.0026455 k( 330) = ( 0.0000000 0.5000000 0.5501314), wk = 0.0026455 k( 331) = ( 0.0000000 0.5000000 0.5642374), wk = 0.0026455 k( 332) = ( 0.0000000 0.5000000 0.5783433), wk = 0.0026455 k( 333) = ( 0.0000000 0.5000000 0.5924492), wk = 0.0026455 k( 334) = ( 0.0000000 0.5000000 0.6065552), wk = 0.0026455 k( 335) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 336) = ( 0.5000000 0.5000000 0.0141059), wk = 0.0026455 k( 337) = ( 0.5000000 0.5000000 0.0282119), wk = 0.0026455 k( 338) = ( 0.5000000 0.5000000 0.0423178), wk = 0.0026455 k( 339) = ( 0.5000000 0.5000000 0.0564237), wk = 0.0026455 k( 340) = ( 0.5000000 0.5000000 0.0705297), wk = 0.0026455 k( 341) = ( 0.5000000 0.5000000 0.0846356), wk = 0.0026455 k( 342) = ( 0.5000000 0.5000000 0.0987415), wk = 0.0026455 k( 343) = ( 0.5000000 0.5000000 0.1128475), wk = 0.0026455 k( 344) = ( 0.5000000 0.5000000 0.1269534), wk = 0.0026455 k( 345) = ( 0.5000000 0.5000000 0.1410593), wk = 0.0026455 k( 346) = ( 0.5000000 0.5000000 0.1551653), wk = 0.0026455 k( 347) = ( 0.5000000 0.5000000 0.1692712), wk = 0.0026455 k( 348) = ( 0.5000000 0.5000000 0.1833771), wk = 0.0026455 k( 349) = ( 0.5000000 0.5000000 0.1974831), wk = 0.0026455 k( 350) = ( 0.5000000 0.5000000 0.2115890), wk = 0.0026455 k( 351) = ( 0.5000000 0.5000000 0.2256949), wk = 0.0026455 k( 352) = ( 0.5000000 0.5000000 0.2398009), wk = 0.0026455 k( 353) = ( 0.5000000 0.5000000 0.2539068), wk = 0.0026455 k( 354) = ( 0.5000000 0.5000000 0.2680127), wk = 0.0026455 k( 355) = ( 0.5000000 0.5000000 0.2821187), wk = 0.0026455 k( 356) = ( 0.5000000 0.5000000 0.2962246), wk = 0.0026455 k( 357) = ( 0.5000000 0.5000000 0.3103305), wk = 0.0026455 k( 358) = ( 0.5000000 0.5000000 0.3244365), wk = 0.0026455 k( 359) = ( 0.5000000 0.5000000 0.3385424), wk = 0.0026455 k( 360) = ( 0.5000000 0.5000000 0.3526483), wk = 0.0026455 k( 361) = ( 0.5000000 0.5000000 0.3667543), wk = 0.0026455 k( 362) = ( 0.5000000 0.5000000 0.3808602), wk = 0.0026455 k( 363) = ( 0.5000000 0.5000000 0.3949662), wk = 0.0026455 k( 364) = ( 0.5000000 0.5000000 0.4090721), wk = 0.0026455 k( 365) = ( 0.5000000 0.5000000 0.4231780), wk = 0.0026455 k( 366) = ( 0.5000000 0.5000000 0.4372840), wk = 0.0026455 k( 367) = ( 0.5000000 0.5000000 0.4513899), wk = 0.0026455 k( 368) = ( 0.5000000 0.5000000 0.4654958), wk = 0.0026455 k( 369) = ( 0.5000000 0.5000000 0.4796018), wk = 0.0026455 k( 370) = ( 0.5000000 0.5000000 0.4937077), wk = 0.0026455 k( 371) = ( 0.5000000 0.5000000 0.5078136), wk = 0.0026455 k( 372) = ( 0.5000000 0.5000000 0.5219196), wk = 0.0026455 k( 373) = ( 0.5000000 0.5000000 0.5360255), wk = 0.0026455 k( 374) = ( 0.5000000 0.5000000 0.5501314), wk = 0.0026455 k( 375) = ( 0.5000000 0.5000000 0.5642374), wk = 0.0026455 k( 376) = ( 0.5000000 0.5000000 0.5783433), wk = 0.0026455 k( 377) = ( 0.5000000 0.5000000 0.5924492), wk = 0.0026455 k( 378) = ( 0.5000000 0.5000000 0.6065552), wk = 0.0026455 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0026455 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0026455 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0026455 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0026455 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0026455 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0026455 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0026455 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0026455 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0026455 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0026455 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0026455 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0026455 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0026455 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0026455 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0026455 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0026455 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0026455 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0026455 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0026455 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0026455 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0026455 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0026455 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0026455 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0026455 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0026455 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0026455 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0026455 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0026455 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0026455 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0026455 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0026455 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0026455 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0026455 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0026455 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0026455 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0026455 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0026455 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0026455 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0026455 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0026455 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0026455 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0026455 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0026455 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0026455 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0026455 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0026455 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0026455 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0026455 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0026455 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0026455 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0026455 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0026455 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0026455 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0026455 k( 58) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0026455 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0026455 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0026455 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0026455 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0026455 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0026455 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0026455 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0026455 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0026455 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0026455 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0026455 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0026455 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0026455 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0026455 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 74) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0026455 k( 75) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0026455 k( 76) = ( 0.4700000 0.4700000 0.0000000), wk = 0.0026455 k( 77) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0026455 k( 78) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0026455 k( 79) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0026455 k( 80) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0026455 k( 81) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0026455 k( 82) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0026455 k( 83) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0026455 k( 84) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0026455 k( 85) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0026455 k( 86) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0026455 k( 87) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0026455 k( 88) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0026455 k( 89) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0026455 k( 90) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0026455 k( 91) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0026455 k( 92) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0026455 k( 93) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0026455 k( 94) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0026455 k( 95) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0026455 k( 96) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0026455 k( 97) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0026455 k( 98) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0026455 k( 99) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0026455 k( 100) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0026455 k( 101) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0026455 k( 102) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0026455 k( 103) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0026455 k( 104) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0026455 k( 105) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0026455 k( 106) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0026455 k( 107) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0026455 k( 108) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0026455 k( 109) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0026455 k( 110) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0026455 k( 111) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0026455 k( 112) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0026455 k( 113) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0026455 k( 114) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0026455 k( 115) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0026455 k( 116) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0026455 k( 117) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0026455 k( 118) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0026455 k( 119) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0026455 k( 120) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0026455 k( 121) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0026455 k( 122) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0026455 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 125) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0026455 k( 126) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0026455 k( 127) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0026455 k( 128) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0026455 k( 129) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0026455 k( 130) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0026455 k( 131) = ( 0.0000000 0.0000000 0.0813954), wk = 0.0026455 k( 132) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0026455 k( 133) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0026455 k( 134) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0026455 k( 135) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0026455 k( 136) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0026455 k( 137) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0026455 k( 138) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0026455 k( 139) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0026455 k( 140) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0026455 k( 141) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0026455 k( 142) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0026455 k( 143) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0026455 k( 144) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0026455 k( 145) = ( 0.0000000 0.0000000 0.2441860), wk = 0.0026455 k( 146) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0026455 k( 147) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0026455 k( 148) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0026455 k( 149) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0026455 k( 150) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0026455 k( 151) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0026455 k( 152) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0026455 k( 153) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0026455 k( 154) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0026455 k( 155) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0026455 k( 156) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0026455 k( 157) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0026455 k( 158) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0026455 k( 159) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0026455 k( 160) = ( 0.0000000 0.0000000 0.4186047), wk = 0.0026455 k( 161) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0026455 k( 162) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0026455 k( 163) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0026455 k( 164) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0026455 k( 165) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0026455 k( 166) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0026455 k( 167) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 169) = ( 0.0000000 0.0142857 0.5000000), wk = 0.0026455 k( 170) = ( 0.0000000 0.0285714 0.5000000), wk = 0.0026455 k( 171) = ( 0.0000000 0.0428571 0.5000000), wk = 0.0026455 k( 172) = ( 0.0000000 0.0571429 0.5000000), wk = 0.0026455 k( 173) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0026455 k( 174) = ( 0.0000000 0.0857143 0.5000000), wk = 0.0026455 k( 175) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0026455 k( 176) = ( 0.0000000 0.1142857 0.5000000), wk = 0.0026455 k( 177) = ( 0.0000000 0.1285714 0.5000000), wk = 0.0026455 k( 178) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0026455 k( 179) = ( 0.0000000 0.1571429 0.5000000), wk = 0.0026455 k( 180) = ( 0.0000000 0.1714286 0.5000000), wk = 0.0026455 k( 181) = ( 0.0000000 0.1857143 0.5000000), wk = 0.0026455 k( 182) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0026455 k( 183) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0026455 k( 184) = ( 0.0000000 0.2285714 0.5000000), wk = 0.0026455 k( 185) = ( 0.0000000 0.2428571 0.5000000), wk = 0.0026455 k( 186) = ( 0.0000000 0.2571429 0.5000000), wk = 0.0026455 k( 187) = ( 0.0000000 0.2714286 0.5000000), wk = 0.0026455 k( 188) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0026455 k( 189) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0026455 k( 190) = ( 0.0000000 0.3142857 0.5000000), wk = 0.0026455 k( 191) = ( 0.0000000 0.3285714 0.5000000), wk = 0.0026455 k( 192) = ( 0.0000000 0.3428571 0.5000000), wk = 0.0026455 k( 193) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0026455 k( 194) = ( 0.0000000 0.3714286 0.5000000), wk = 0.0026455 k( 195) = ( 0.0000000 0.3857143 0.5000000), wk = 0.0026455 k( 196) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0026455 k( 197) = ( 0.0000000 0.4142857 0.5000000), wk = 0.0026455 k( 198) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0026455 k( 199) = ( 0.0000000 0.4428571 0.5000000), wk = 0.0026455 k( 200) = ( 0.0000000 0.4571429 0.5000000), wk = 0.0026455 k( 201) = ( 0.0000000 0.4714286 0.5000000), wk = 0.0026455 k( 202) = ( 0.0000000 0.4857143 0.5000000), wk = 0.0026455 k( 203) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 204) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 205) = ( 0.0142857 0.5000000 0.5000000), wk = 0.0026455 k( 206) = ( 0.0285714 0.5000000 0.5000000), wk = 0.0026455 k( 207) = ( 0.0428571 0.5000000 0.5000000), wk = 0.0026455 k( 208) = ( 0.0571429 0.5000000 0.5000000), wk = 0.0026455 k( 209) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0026455 k( 210) = ( 0.0857143 0.5000000 0.5000000), wk = 0.0026455 k( 211) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0026455 k( 212) = ( 0.1142857 0.5000000 0.5000000), wk = 0.0026455 k( 213) = ( 0.1285714 0.5000000 0.5000000), wk = 0.0026455 k( 214) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0026455 k( 215) = ( 0.1571429 0.5000000 0.5000000), wk = 0.0026455 k( 216) = ( 0.1714286 0.5000000 0.5000000), wk = 0.0026455 k( 217) = ( 0.1857143 0.5000000 0.5000000), wk = 0.0026455 k( 218) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0026455 k( 219) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0026455 k( 220) = ( 0.2285714 0.5000000 0.5000000), wk = 0.0026455 k( 221) = ( 0.2428571 0.5000000 0.5000000), wk = 0.0026455 k( 222) = ( 0.2571429 0.5000000 0.5000000), wk = 0.0026455 k( 223) = ( 0.2714286 0.5000000 0.5000000), wk = 0.0026455 k( 224) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0026455 k( 225) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0026455 k( 226) = ( 0.3142857 0.5000000 0.5000000), wk = 0.0026455 k( 227) = ( 0.3285714 0.5000000 0.5000000), wk = 0.0026455 k( 228) = ( 0.3428571 0.5000000 0.5000000), wk = 0.0026455 k( 229) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0026455 k( 230) = ( 0.3714286 0.5000000 0.5000000), wk = 0.0026455 k( 231) = ( 0.3857143 0.5000000 0.5000000), wk = 0.0026455 k( 232) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0026455 k( 233) = ( 0.4142857 0.5000000 0.5000000), wk = 0.0026455 k( 234) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0026455 k( 235) = ( 0.4428571 0.5000000 0.5000000), wk = 0.0026455 k( 236) = ( 0.4571429 0.5000000 0.5000000), wk = 0.0026455 k( 237) = ( 0.4714286 0.5000000 0.5000000), wk = 0.0026455 k( 238) = ( 0.4857143 0.5000000 0.5000000), wk = 0.0026455 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 k( 241) = ( 0.4900000 0.4900000 0.5000000), wk = 0.0026455 k( 242) = ( 0.4800000 0.4800000 0.5000000), wk = 0.0026455 k( 243) = ( 0.4700000 0.4700000 0.5000000), wk = 0.0026455 k( 244) = ( 0.4600000 0.4600000 0.5000000), wk = 0.0026455 k( 245) = ( 0.4500000 0.4500000 0.5000000), wk = 0.0026455 k( 246) = ( 0.4400000 0.4400000 0.5000000), wk = 0.0026455 k( 247) = ( 0.4300000 0.4300000 0.5000000), wk = 0.0026455 k( 248) = ( 0.4200000 0.4200000 0.5000000), wk = 0.0026455 k( 249) = ( 0.4100000 0.4100000 0.5000000), wk = 0.0026455 k( 250) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0026455 k( 251) = ( 0.3900000 0.3900000 0.5000000), wk = 0.0026455 k( 252) = ( 0.3800000 0.3800000 0.5000000), wk = 0.0026455 k( 253) = ( 0.3700000 0.3700000 0.5000000), wk = 0.0026455 k( 254) = ( 0.3600000 0.3600000 0.5000000), wk = 0.0026455 k( 255) = ( 0.3500000 0.3500000 0.5000000), wk = 0.0026455 k( 256) = ( 0.3400000 0.3400000 0.5000000), wk = 0.0026455 k( 257) = ( 0.3300000 0.3300000 0.5000000), wk = 0.0026455 k( 258) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0026455 k( 259) = ( 0.3100000 0.3100000 0.5000000), wk = 0.0026455 k( 260) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0026455 k( 261) = ( 0.2900000 0.2900000 0.5000000), wk = 0.0026455 k( 262) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0026455 k( 263) = ( 0.2700000 0.2700000 0.5000000), wk = 0.0026455 k( 264) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0026455 k( 265) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026455 k( 266) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0026455 k( 267) = ( 0.2300000 0.2300000 0.5000000), wk = 0.0026455 k( 268) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0026455 k( 269) = ( 0.2100000 0.2100000 0.5000000), wk = 0.0026455 k( 270) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0026455 k( 271) = ( 0.1900000 0.1900000 0.5000000), wk = 0.0026455 k( 272) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0026455 k( 273) = ( 0.1700000 0.1700000 0.5000000), wk = 0.0026455 k( 274) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0026455 k( 275) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0026455 k( 276) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0026455 k( 277) = ( 0.1300000 0.1300000 0.5000000), wk = 0.0026455 k( 278) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0026455 k( 279) = ( 0.1100000 0.1100000 0.5000000), wk = 0.0026455 k( 280) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0026455 k( 281) = ( 0.0900000 0.0900000 0.5000000), wk = 0.0026455 k( 282) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0026455 k( 283) = ( 0.0700000 0.0700000 0.5000000), wk = 0.0026455 k( 284) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0026455 k( 285) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0026455 k( 286) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0026455 k( 287) = ( 0.0300000 0.0300000 0.5000000), wk = 0.0026455 k( 288) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0026455 k( 289) = ( 0.0100000 0.0100000 0.5000000), wk = 0.0026455 k( 290) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 291) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 292) = ( 0.0000000 0.5000000 0.0116279), wk = 0.0026455 k( 293) = ( 0.0000000 0.5000000 0.0232558), wk = 0.0026455 k( 294) = ( 0.0000000 0.5000000 0.0348837), wk = 0.0026455 k( 295) = ( 0.0000000 0.5000000 0.0465116), wk = 0.0026455 k( 296) = ( 0.0000000 0.5000000 0.0581395), wk = 0.0026455 k( 297) = ( 0.0000000 0.5000000 0.0697674), wk = 0.0026455 k( 298) = ( 0.0000000 0.5000000 0.0813954), wk = 0.0026455 k( 299) = ( 0.0000000 0.5000000 0.0930233), wk = 0.0026455 k( 300) = ( 0.0000000 0.5000000 0.1046512), wk = 0.0026455 k( 301) = ( 0.0000000 0.5000000 0.1162791), wk = 0.0026455 k( 302) = ( 0.0000000 0.5000000 0.1279070), wk = 0.0026455 k( 303) = ( 0.0000000 0.5000000 0.1395349), wk = 0.0026455 k( 304) = ( 0.0000000 0.5000000 0.1511628), wk = 0.0026455 k( 305) = ( 0.0000000 0.5000000 0.1627907), wk = 0.0026455 k( 306) = ( 0.0000000 0.5000000 0.1744186), wk = 0.0026455 k( 307) = ( 0.0000000 0.5000000 0.1860465), wk = 0.0026455 k( 308) = ( 0.0000000 0.5000000 0.1976744), wk = 0.0026455 k( 309) = ( 0.0000000 0.5000000 0.2093023), wk = 0.0026455 k( 310) = ( 0.0000000 0.5000000 0.2209302), wk = 0.0026455 k( 311) = ( 0.0000000 0.5000000 0.2325581), wk = 0.0026455 k( 312) = ( 0.0000000 0.5000000 0.2441860), wk = 0.0026455 k( 313) = ( 0.0000000 0.5000000 0.2558140), wk = 0.0026455 k( 314) = ( 0.0000000 0.5000000 0.2674419), wk = 0.0026455 k( 315) = ( 0.0000000 0.5000000 0.2790698), wk = 0.0026455 k( 316) = ( 0.0000000 0.5000000 0.2906977), wk = 0.0026455 k( 317) = ( 0.0000000 0.5000000 0.3023256), wk = 0.0026455 k( 318) = ( 0.0000000 0.5000000 0.3139535), wk = 0.0026455 k( 319) = ( 0.0000000 0.5000000 0.3255814), wk = 0.0026455 k( 320) = ( 0.0000000 0.5000000 0.3372093), wk = 0.0026455 k( 321) = ( 0.0000000 0.5000000 0.3488372), wk = 0.0026455 k( 322) = ( 0.0000000 0.5000000 0.3604651), wk = 0.0026455 k( 323) = ( 0.0000000 0.5000000 0.3720930), wk = 0.0026455 k( 324) = ( 0.0000000 0.5000000 0.3837209), wk = 0.0026455 k( 325) = ( 0.0000000 0.5000000 0.3953488), wk = 0.0026455 k( 326) = ( 0.0000000 0.5000000 0.4069767), wk = 0.0026455 k( 327) = ( 0.0000000 0.5000000 0.4186047), wk = 0.0026455 k( 328) = ( 0.0000000 0.5000000 0.4302326), wk = 0.0026455 k( 329) = ( 0.0000000 0.5000000 0.4418605), wk = 0.0026455 k( 330) = ( 0.0000000 0.5000000 0.4534884), wk = 0.0026455 k( 331) = ( 0.0000000 0.5000000 0.4651163), wk = 0.0026455 k( 332) = ( 0.0000000 0.5000000 0.4767442), wk = 0.0026455 k( 333) = ( 0.0000000 0.5000000 0.4883721), wk = 0.0026455 k( 334) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 335) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 336) = ( 0.5000000 0.5000000 0.0116279), wk = 0.0026455 k( 337) = ( 0.5000000 0.5000000 0.0232558), wk = 0.0026455 k( 338) = ( 0.5000000 0.5000000 0.0348837), wk = 0.0026455 k( 339) = ( 0.5000000 0.5000000 0.0465116), wk = 0.0026455 k( 340) = ( 0.5000000 0.5000000 0.0581395), wk = 0.0026455 k( 341) = ( 0.5000000 0.5000000 0.0697674), wk = 0.0026455 k( 342) = ( 0.5000000 0.5000000 0.0813954), wk = 0.0026455 k( 343) = ( 0.5000000 0.5000000 0.0930233), wk = 0.0026455 k( 344) = ( 0.5000000 0.5000000 0.1046512), wk = 0.0026455 k( 345) = ( 0.5000000 0.5000000 0.1162791), wk = 0.0026455 k( 346) = ( 0.5000000 0.5000000 0.1279070), wk = 0.0026455 k( 347) = ( 0.5000000 0.5000000 0.1395349), wk = 0.0026455 k( 348) = ( 0.5000000 0.5000000 0.1511628), wk = 0.0026455 k( 349) = ( 0.5000000 0.5000000 0.1627907), wk = 0.0026455 k( 350) = ( 0.5000000 0.5000000 0.1744186), wk = 0.0026455 k( 351) = ( 0.5000000 0.5000000 0.1860465), wk = 0.0026455 k( 352) = ( 0.5000000 0.5000000 0.1976744), wk = 0.0026455 k( 353) = ( 0.5000000 0.5000000 0.2093023), wk = 0.0026455 k( 354) = ( 0.5000000 0.5000000 0.2209302), wk = 0.0026455 k( 355) = ( 0.5000000 0.5000000 0.2325581), wk = 0.0026455 k( 356) = ( 0.5000000 0.5000000 0.2441860), wk = 0.0026455 k( 357) = ( 0.5000000 0.5000000 0.2558140), wk = 0.0026455 k( 358) = ( 0.5000000 0.5000000 0.2674419), wk = 0.0026455 k( 359) = ( 0.5000000 0.5000000 0.2790698), wk = 0.0026455 k( 360) = ( 0.5000000 0.5000000 0.2906977), wk = 0.0026455 k( 361) = ( 0.5000000 0.5000000 0.3023256), wk = 0.0026455 k( 362) = ( 0.5000000 0.5000000 0.3139535), wk = 0.0026455 k( 363) = ( 0.5000000 0.5000000 0.3255814), wk = 0.0026455 k( 364) = ( 0.5000000 0.5000000 0.3372093), wk = 0.0026455 k( 365) = ( 0.5000000 0.5000000 0.3488372), wk = 0.0026455 k( 366) = ( 0.5000000 0.5000000 0.3604651), wk = 0.0026455 k( 367) = ( 0.5000000 0.5000000 0.3720930), wk = 0.0026455 k( 368) = ( 0.5000000 0.5000000 0.3837209), wk = 0.0026455 k( 369) = ( 0.5000000 0.5000000 0.3953488), wk = 0.0026455 k( 370) = ( 0.5000000 0.5000000 0.4069767), wk = 0.0026455 k( 371) = ( 0.5000000 0.5000000 0.4186047), wk = 0.0026455 k( 372) = ( 0.5000000 0.5000000 0.4302326), wk = 0.0026455 k( 373) = ( 0.5000000 0.5000000 0.4418605), wk = 0.0026455 k( 374) = ( 0.5000000 0.5000000 0.4534884), wk = 0.0026455 k( 375) = ( 0.5000000 0.5000000 0.4651163), wk = 0.0026455 k( 376) = ( 0.5000000 0.5000000 0.4767442), wk = 0.0026455 k( 377) = ( 0.5000000 0.5000000 0.4883721), wk = 0.0026455 k( 378) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 Dense grid: 49219 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 19913 G-vectors FFT dimensions: ( 36, 36, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 154, 32) NL pseudopotentials 0.09 Mb ( 77, 76) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1367) G-vector shells 0.01 Mb ( 709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 154, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./RbN3.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 secs Computing kpt #: 16 total cpu time spent up to now is 3.7 secs Computing kpt #: 17 total cpu time spent up to now is 3.8 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.4 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.6 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.6 secs Computing kpt #: 31 total cpu time spent up to now is 5.7 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 5.9 secs Computing kpt #: 34 total cpu time spent up to now is 6.1 secs Computing kpt #: 35 total cpu time spent up to now is 6.2 secs Computing kpt #: 36 total cpu time spent up to now is 6.3 secs Computing kpt #: 37 total cpu time spent up to now is 6.4 secs Computing kpt #: 38 total cpu time spent up to now is 6.6 secs Computing kpt #: 39 total cpu time spent up to now is 6.7 secs Computing kpt #: 40 total cpu time spent up to now is 6.8 secs Computing kpt #: 41 total cpu time spent up to now is 6.9 secs Computing kpt #: 42 total cpu time spent up to now is 7.1 secs Computing kpt #: 43 total cpu time spent up to now is 7.2 secs Computing kpt #: 44 total cpu time spent up to now is 7.7 secs Computing kpt #: 45 total cpu time spent up to now is 7.8 secs Computing kpt #: 46 total cpu time spent up to now is 8.0 secs Computing kpt #: 47 total cpu time spent up to now is 8.1 secs Computing kpt #: 48 total cpu time spent up to now is 8.2 secs Computing kpt #: 49 total cpu time spent up to now is 8.3 secs Computing kpt #: 50 total cpu time spent up to now is 8.5 secs Computing kpt #: 51 total cpu time spent up to now is 8.6 secs Computing kpt #: 52 total cpu time spent up to now is 8.7 secs Computing kpt #: 53 total cpu time spent up to now is 8.9 secs Computing kpt #: 54 total cpu time spent up to now is 9.0 secs Computing kpt #: 55 total cpu time spent up to now is 9.1 secs Computing kpt #: 56 total cpu time spent up to now is 9.3 secs Computing kpt #: 57 total cpu time spent up to now is 9.4 secs Computing kpt #: 58 total cpu time spent up to now is 9.5 secs Computing kpt #: 59 total cpu time spent up to now is 9.7 secs Computing kpt #: 60 total cpu time spent up to now is 9.8 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.1 secs Computing kpt #: 63 total cpu time spent up to now is 10.3 secs Computing kpt #: 64 total cpu time spent up to now is 10.4 secs Computing kpt #: 65 total cpu time spent up to now is 10.6 secs Computing kpt #: 66 total cpu time spent up to now is 10.7 secs Computing kpt #: 67 total cpu time spent up to now is 10.9 secs Computing kpt #: 68 total cpu time spent up to now is 11.0 secs Computing kpt #: 69 total cpu time spent up to now is 11.2 secs Computing kpt #: 70 total cpu time spent up to now is 11.4 secs Computing kpt #: 71 total cpu time spent up to now is 11.6 secs Computing kpt #: 72 total cpu time spent up to now is 11.7 secs Computing kpt #: 73 total cpu time spent up to now is 11.9 secs Computing kpt #: 74 total cpu time spent up to now is 12.1 secs Computing kpt #: 75 total cpu time spent up to now is 12.3 secs Computing kpt #: 76 total cpu time spent up to now is 12.5 secs Computing kpt #: 77 total cpu time spent up to now is 12.7 secs Computing kpt #: 78 total cpu time spent up to now is 12.8 secs Computing kpt #: 79 total cpu time spent up to now is 13.0 secs Computing kpt #: 80 total cpu time spent up to now is 13.2 secs Computing kpt #: 81 total cpu time spent up to now is 13.3 secs Computing kpt #: 82 total cpu time spent up to now is 13.5 secs Computing kpt #: 83 total cpu time spent up to now is 13.7 secs Computing kpt #: 84 total cpu time spent up to now is 13.8 secs Computing kpt #: 85 total cpu time spent up to now is 14.0 secs Computing kpt #: 86 total cpu time spent up to now is 14.2 secs Computing kpt #: 87 total cpu time spent up to now is 14.3 secs Computing kpt #: 88 total cpu time spent up to now is 14.5 secs Computing kpt #: 89 total cpu time spent up to now is 14.7 secs Computing kpt #: 90 total cpu time spent up to now is 14.8 secs Computing kpt #: 91 total cpu time spent up to now is 15.0 secs Computing kpt #: 92 total cpu time spent up to now is 15.2 secs Computing kpt #: 93 total cpu time spent up to now is 15.3 secs Computing kpt #: 94 total cpu time spent up to now is 15.5 secs Computing kpt #: 95 total cpu time spent up to now is 15.6 secs Computing kpt #: 96 total cpu time spent up to now is 15.7 secs Computing kpt #: 97 total cpu time spent up to now is 15.9 secs Computing kpt #: 98 total cpu time spent up to now is 16.0 secs Computing kpt #: 99 total cpu time spent up to now is 16.1 secs Computing kpt #: 100 total cpu time spent up to now is 16.3 secs Computing kpt #: 101 total cpu time spent up to now is 16.4 secs Computing kpt #: 102 total cpu time spent up to now is 16.6 secs Computing kpt #: 103 total cpu time spent up to now is 16.7 secs Computing kpt #: 104 total cpu time spent up to now is 16.9 secs Computing kpt #: 105 total cpu time spent up to now is 17.0 secs Computing kpt #: 106 total cpu time spent up to now is 17.2 secs Computing kpt #: 107 total cpu time spent up to now is 17.3 secs Computing kpt #: 108 total cpu time spent up to now is 17.5 secs Computing kpt #: 109 total cpu time spent up to now is 17.6 secs Computing kpt #: 110 total cpu time spent up to now is 17.8 secs Computing kpt #: 111 total cpu time spent up to now is 17.9 secs Computing kpt #: 112 total cpu time spent up to now is 18.1 secs Computing kpt #: 113 total cpu time spent up to now is 18.2 secs Computing kpt #: 114 total cpu time spent up to now is 18.4 secs Computing kpt #: 115 total cpu time spent up to now is 18.5 secs Computing kpt #: 116 total cpu time spent up to now is 18.7 secs Computing kpt #: 117 total cpu time spent up to now is 18.8 secs Computing kpt #: 118 total cpu time spent up to now is 19.0 secs Computing kpt #: 119 total cpu time spent up to now is 19.1 secs Computing kpt #: 120 total cpu time spent up to now is 19.2 secs Computing kpt #: 121 total cpu time spent up to now is 19.4 secs Computing kpt #: 122 total cpu time spent up to now is 19.5 secs Computing kpt #: 123 total cpu time spent up to now is 19.7 secs Computing kpt #: 124 total cpu time spent up to now is 19.8 secs Computing kpt #: 125 total cpu time spent up to now is 20.0 secs Computing kpt #: 126 total cpu time spent up to now is 20.1 secs Computing kpt #: 127 total cpu time spent up to now is 20.2 secs Computing kpt #: 128 total cpu time spent up to now is 20.4 secs Computing kpt #: 129 total cpu time spent up to now is 20.5 secs Computing kpt #: 130 total cpu time spent up to now is 20.7 secs Computing kpt #: 131 total cpu time spent up to now is 20.8 secs Computing kpt #: 132 total cpu time spent up to now is 21.0 secs Computing kpt #: 133 total cpu time spent up to now is 21.1 secs Computing kpt #: 134 total cpu time spent up to now is 21.3 secs Computing kpt #: 135 total cpu time spent up to now is 21.4 secs Computing kpt #: 136 total cpu time spent up to now is 21.5 secs Computing kpt #: 137 total cpu time spent up to now is 21.7 secs Computing kpt #: 138 total cpu time spent up to now is 21.8 secs Computing kpt #: 139 total cpu time spent up to now is 22.0 secs Computing kpt #: 140 total cpu time spent up to now is 22.1 secs Computing kpt #: 141 total cpu time spent up to now is 22.3 secs Computing kpt #: 142 total cpu time spent up to now is 22.5 secs Computing kpt #: 143 total cpu time spent up to now is 22.6 secs Computing kpt #: 144 total cpu time spent up to now is 22.8 secs Computing kpt #: 145 total cpu time spent up to now is 23.0 secs Computing kpt #: 146 total cpu time spent up to now is 23.1 secs Computing kpt #: 147 total cpu time spent up to now is 23.3 secs Computing kpt #: 148 total cpu time spent up to now is 23.5 secs Computing kpt #: 149 total cpu time spent up to now is 23.7 secs Computing kpt #: 150 total cpu time spent up to now is 23.9 secs Computing kpt #: 151 total cpu time spent up to now is 24.1 secs Computing kpt #: 152 total cpu time spent up to now is 24.3 secs Computing kpt #: 153 total cpu time spent up to now is 24.5 secs Computing kpt #: 154 total cpu time spent up to now is 24.7 secs Computing kpt #: 155 total cpu time spent up to now is 24.9 secs Computing kpt #: 156 total cpu time spent up to now is 25.1 secs Computing kpt #: 157 total cpu time spent up to now is 25.4 secs Computing kpt #: 158 total cpu time spent up to now is 25.6 secs Computing kpt #: 159 total cpu time spent up to now is 25.8 secs Computing kpt #: 160 total cpu time spent up to now is 26.0 secs Computing kpt #: 161 total cpu time spent up to now is 26.3 secs Computing kpt #: 162 total cpu time spent up to now is 26.6 secs Computing kpt #: 163 total cpu time spent up to now is 26.9 secs Computing kpt #: 164 total cpu time spent up to now is 27.1 secs Computing kpt #: 165 total cpu time spent up to now is 27.3 secs Computing kpt #: 166 total cpu time spent up to now is 27.6 secs Computing kpt #: 167 total cpu time spent up to now is 27.8 secs Computing kpt #: 168 total cpu time spent up to now is 28.1 secs Computing kpt #: 169 total cpu time spent up to now is 28.4 secs Computing kpt #: 170 total cpu time spent up to now is 28.6 secs Computing kpt #: 171 total cpu time spent up to now is 28.7 secs Computing kpt #: 172 total cpu time spent up to now is 28.9 secs Computing kpt #: 173 total cpu time spent up to now is 29.1 secs Computing kpt #: 174 total cpu time spent up to now is 29.3 secs Computing kpt #: 175 total cpu time spent up to now is 29.5 secs Computing kpt #: 176 total cpu time spent up to now is 29.7 secs Computing kpt #: 177 total cpu time spent up to now is 29.8 secs Computing kpt #: 178 total cpu time spent up to now is 30.0 secs Computing kpt #: 179 total cpu time spent up to now is 30.2 secs Computing kpt #: 180 total cpu time spent up to now is 30.4 secs Computing kpt #: 181 total cpu time spent up to now is 30.6 secs Computing kpt #: 182 total cpu time spent up to now is 30.8 secs Computing kpt #: 183 total cpu time spent up to now is 30.9 secs Computing kpt #: 184 total cpu time spent up to now is 31.1 secs Computing kpt #: 185 total cpu time spent up to now is 31.3 secs Computing kpt #: 186 total cpu time spent up to now is 31.5 secs Computing kpt #: 187 total cpu time spent up to now is 31.6 secs Computing kpt #: 188 total cpu time spent up to now is 31.8 secs Computing kpt #: 189 total cpu time spent up to now is 32.0 secs Computing kpt #: 190 total cpu time spent up to now is 32.2 secs Computing kpt #: 191 total cpu time spent up to now is 32.3 secs Computing kpt #: 192 total cpu time spent up to now is 32.5 secs Computing kpt #: 193 total cpu time spent up to now is 32.7 secs Computing kpt #: 194 total cpu time spent up to now is 32.8 secs Computing kpt #: 195 total cpu time spent up to now is 33.0 secs Computing kpt #: 196 total cpu time spent up to now is 33.2 secs Computing kpt #: 197 total cpu time spent up to now is 33.3 secs Computing kpt #: 198 total cpu time spent up to now is 33.5 secs Computing kpt #: 199 total cpu time spent up to now is 33.7 secs Computing kpt #: 200 total cpu time spent up to now is 33.8 secs Computing kpt #: 201 total cpu time spent up to now is 34.0 secs Computing kpt #: 202 total cpu time spent up to now is 34.2 secs Computing kpt #: 203 total cpu time spent up to now is 34.4 secs Computing kpt #: 204 total cpu time spent up to now is 34.5 secs Computing kpt #: 205 total cpu time spent up to now is 34.7 secs Computing kpt #: 206 total cpu time spent up to now is 34.9 secs Computing kpt #: 207 total cpu time spent up to now is 35.1 secs Computing kpt #: 208 total cpu time spent up to now is 35.2 secs Computing kpt #: 209 total cpu time spent up to now is 35.4 secs Computing kpt #: 210 total cpu time spent up to now is 35.6 secs Computing kpt #: 211 total cpu time spent up to now is 35.8 secs Computing kpt #: 212 total cpu time spent up to now is 36.0 secs Computing kpt #: 213 total cpu time spent up to now is 36.1 secs Computing kpt #: 214 total cpu time spent up to now is 36.3 secs Computing kpt #: 215 total cpu time spent up to now is 36.5 secs Computing kpt #: 216 total cpu time spent up to now is 36.7 secs Computing kpt #: 217 total cpu time spent up to now is 36.9 secs Computing kpt #: 218 total cpu time spent up to now is 37.1 secs Computing kpt #: 219 total cpu time spent up to now is 37.3 secs Computing kpt #: 220 total cpu time spent up to now is 37.6 secs Computing kpt #: 221 total cpu time spent up to now is 37.8 secs Computing kpt #: 222 total cpu time spent up to now is 38.0 secs Computing kpt #: 223 total cpu time spent up to now is 38.2 secs Computing kpt #: 224 total cpu time spent up to now is 38.5 secs Computing kpt #: 225 total cpu time spent up to now is 38.7 secs Computing kpt #: 226 total cpu time spent up to now is 38.9 secs Computing kpt #: 227 total cpu time spent up to now is 39.1 secs Computing kpt #: 228 total cpu time spent up to now is 39.3 secs Computing kpt #: 229 total cpu time spent up to now is 39.5 secs Computing kpt #: 230 total cpu time spent up to now is 39.7 secs Computing kpt #: 231 total cpu time spent up to now is 39.9 secs Computing kpt #: 232 total cpu time spent up to now is 40.1 secs Computing kpt #: 233 total cpu time spent up to now is 40.3 secs Computing kpt #: 234 total cpu time spent up to now is 40.5 secs Computing kpt #: 235 total cpu time spent up to now is 40.7 secs Computing kpt #: 236 total cpu time spent up to now is 40.9 secs Computing kpt #: 237 total cpu time spent up to now is 41.2 secs Computing kpt #: 238 total cpu time spent up to now is 41.4 secs Computing kpt #: 239 total cpu time spent up to now is 41.6 secs Computing kpt #: 240 total cpu time spent up to now is 41.8 secs Computing kpt #: 241 total cpu time spent up to now is 42.0 secs Computing kpt #: 242 total cpu time spent up to now is 42.2 secs Computing kpt #: 243 total cpu time spent up to now is 42.8 secs Computing kpt #: 244 total cpu time spent up to now is 43.0 secs Computing kpt #: 245 total cpu time spent up to now is 43.2 secs Computing kpt #: 246 total cpu time spent up to now is 43.4 secs Computing kpt #: 247 total cpu time spent up to now is 43.6 secs Computing kpt #: 248 total cpu time spent up to now is 43.8 secs Computing kpt #: 249 total cpu time spent up to now is 44.0 secs Computing kpt #: 250 total cpu time spent up to now is 44.2 secs Computing kpt #: 251 total cpu time spent up to now is 44.4 secs Computing kpt #: 252 total cpu time spent up to now is 44.6 secs Computing kpt #: 253 total cpu time spent up to now is 44.8 secs Computing kpt #: 254 total cpu time spent up to now is 45.0 secs Computing kpt #: 255 total cpu time spent up to now is 45.2 secs Computing kpt #: 256 total cpu time spent up to now is 45.3 secs Computing kpt #: 257 total cpu time spent up to now is 45.5 secs Computing kpt #: 258 total cpu time spent up to now is 45.7 secs Computing kpt #: 259 total cpu time spent up to now is 45.9 secs Computing kpt #: 260 total cpu time spent up to now is 46.0 secs Computing kpt #: 261 total cpu time spent up to now is 46.2 secs Computing kpt #: 262 total cpu time spent up to now is 46.4 secs Computing kpt #: 263 total cpu time spent up to now is 46.6 secs Computing kpt #: 264 total cpu time spent up to now is 46.8 secs Computing kpt #: 265 total cpu time spent up to now is 47.0 secs Computing kpt #: 266 total cpu time spent up to now is 47.2 secs Computing kpt #: 267 total cpu time spent up to now is 47.4 secs Computing kpt #: 268 total cpu time spent up to now is 47.6 secs Computing kpt #: 269 total cpu time spent up to now is 47.8 secs Computing kpt #: 270 total cpu time spent up to now is 48.0 secs Computing kpt #: 271 total cpu time spent up to now is 48.1 secs Computing kpt #: 272 total cpu time spent up to now is 48.3 secs Computing kpt #: 273 total cpu time spent up to now is 48.5 secs Computing kpt #: 274 total cpu time spent up to now is 48.7 secs Computing kpt #: 275 total cpu time spent up to now is 48.8 secs Computing kpt #: 276 total cpu time spent up to now is 49.0 secs Computing kpt #: 277 total cpu time spent up to now is 49.2 secs Computing kpt #: 278 total cpu time spent up to now is 49.3 secs Computing kpt #: 279 total cpu time spent up to now is 49.5 secs Computing kpt #: 280 total cpu time spent up to now is 49.6 secs Computing kpt #: 281 total cpu time spent up to now is 49.8 secs Computing kpt #: 282 total cpu time spent up to now is 49.9 secs Computing kpt #: 283 total cpu time spent up to now is 50.1 secs Computing kpt #: 284 total cpu time spent up to now is 50.3 secs Computing kpt #: 285 total cpu time spent up to now is 50.4 secs Computing kpt #: 286 total cpu time spent up to now is 50.6 secs Computing kpt #: 287 total cpu time spent up to now is 50.8 secs Computing kpt #: 288 total cpu time spent up to now is 51.0 secs Computing kpt #: 289 total cpu time spent up to now is 51.2 secs Computing kpt #: 290 total cpu time spent up to now is 51.4 secs Computing kpt #: 291 total cpu time spent up to now is 51.5 secs Computing kpt #: 292 total cpu time spent up to now is 51.7 secs Computing kpt #: 293 total cpu time spent up to now is 51.8 secs Computing kpt #: 294 total cpu time spent up to now is 51.9 secs Computing kpt #: 295 total cpu time spent up to now is 52.0 secs Computing kpt #: 296 total cpu time spent up to now is 52.2 secs Computing kpt #: 297 total cpu time spent up to now is 52.3 secs Computing kpt #: 298 total cpu time spent up to now is 52.4 secs Computing kpt #: 299 total cpu time spent up to now is 52.6 secs Computing kpt #: 300 total cpu time spent up to now is 52.7 secs Computing kpt #: 301 total cpu time spent up to now is 52.8 secs Computing kpt #: 302 total cpu time spent up to now is 52.9 secs Computing kpt #: 303 total cpu time spent up to now is 53.1 secs Computing kpt #: 304 total cpu time spent up to now is 53.2 secs Computing kpt #: 305 total cpu time spent up to now is 53.3 secs Computing kpt #: 306 total cpu time spent up to now is 53.5 secs Computing kpt #: 307 total cpu time spent up to now is 53.6 secs Computing kpt #: 308 total cpu time spent up to now is 53.7 secs Computing kpt #: 309 total cpu time spent up to now is 53.9 secs Computing kpt #: 310 total cpu time spent up to now is 54.0 secs Computing kpt #: 311 total cpu time spent up to now is 54.2 secs Computing kpt #: 312 total cpu time spent up to now is 54.3 secs Computing kpt #: 313 total cpu time spent up to now is 54.4 secs Computing kpt #: 314 total cpu time spent up to now is 54.6 secs Computing kpt #: 315 total cpu time spent up to now is 54.7 secs Computing kpt #: 316 total cpu time spent up to now is 54.9 secs Computing kpt #: 317 total cpu time spent up to now is 55.1 secs Computing kpt #: 318 total cpu time spent up to now is 55.3 secs Computing kpt #: 319 total cpu time spent up to now is 55.5 secs Computing kpt #: 320 total cpu time spent up to now is 55.7 secs Computing kpt #: 321 total cpu time spent up to now is 55.9 secs Computing kpt #: 322 total cpu time spent up to now is 56.1 secs Computing kpt #: 323 total cpu time spent up to now is 56.2 secs Computing kpt #: 324 total cpu time spent up to now is 56.4 secs Computing kpt #: 325 total cpu time spent up to now is 56.6 secs Computing kpt #: 326 total cpu time spent up to now is 56.8 secs Computing kpt #: 327 total cpu time spent up to now is 57.0 secs Computing kpt #: 328 total cpu time spent up to now is 57.1 secs Computing kpt #: 329 total cpu time spent up to now is 57.3 secs Computing kpt #: 330 total cpu time spent up to now is 57.5 secs Computing kpt #: 331 total cpu time spent up to now is 57.7 secs Computing kpt #: 332 total cpu time spent up to now is 57.9 secs Computing kpt #: 333 total cpu time spent up to now is 58.0 secs Computing kpt #: 334 total cpu time spent up to now is 58.2 secs Computing kpt #: 335 total cpu time spent up to now is 58.4 secs Computing kpt #: 336 total cpu time spent up to now is 58.6 secs Computing kpt #: 337 total cpu time spent up to now is 58.8 secs Computing kpt #: 338 total cpu time spent up to now is 59.0 secs Computing kpt #: 339 total cpu time spent up to now is 59.2 secs Computing kpt #: 340 total cpu time spent up to now is 59.4 secs Computing kpt #: 341 total cpu time spent up to now is 59.6 secs Computing kpt #: 342 total cpu time spent up to now is 59.8 secs Computing kpt #: 343 total cpu time spent up to now is 60.1 secs Computing kpt #: 344 total cpu time spent up to now is 60.3 secs Computing kpt #: 345 total cpu time spent up to now is 60.5 secs Computing kpt #: 346 total cpu time spent up to now is 60.6 secs Computing kpt #: 347 total cpu time spent up to now is 60.8 secs Computing kpt #: 348 total cpu time spent up to now is 61.0 secs Computing kpt #: 349 total cpu time spent up to now is 61.1 secs Computing kpt #: 350 total cpu time spent up to now is 61.3 secs Computing kpt #: 351 total cpu time spent up to now is 61.4 secs Computing kpt #: 352 total cpu time spent up to now is 61.6 secs Computing kpt #: 353 total cpu time spent up to now is 61.8 secs Computing kpt #: 354 total cpu time spent up to now is 61.9 secs Computing kpt #: 355 total cpu time spent up to now is 62.1 secs Computing kpt #: 356 total cpu time spent up to now is 62.3 secs Computing kpt #: 357 total cpu time spent up to now is 62.5 secs Computing kpt #: 358 total cpu time spent up to now is 62.6 secs Computing kpt #: 359 total cpu time spent up to now is 62.8 secs Computing kpt #: 360 total cpu time spent up to now is 63.0 secs Computing kpt #: 361 total cpu time spent up to now is 63.2 secs Computing kpt #: 362 total cpu time spent up to now is 63.3 secs Computing kpt #: 363 total cpu time spent up to now is 63.5 secs Computing kpt #: 364 total cpu time spent up to now is 63.7 secs Computing kpt #: 365 total cpu time spent up to now is 63.9 secs Computing kpt #: 366 total cpu time spent up to now is 64.1 secs Computing kpt #: 367 total cpu time spent up to now is 64.2 secs Computing kpt #: 368 total cpu time spent up to now is 64.4 secs Computing kpt #: 369 total cpu time spent up to now is 64.6 secs Computing kpt #: 370 total cpu time spent up to now is 64.8 secs Computing kpt #: 371 total cpu time spent up to now is 65.0 secs Computing kpt #: 372 total cpu time spent up to now is 65.2 secs Computing kpt #: 373 total cpu time spent up to now is 65.4 secs Computing kpt #: 374 total cpu time spent up to now is 65.6 secs Computing kpt #: 375 total cpu time spent up to now is 65.8 secs Computing kpt #: 376 total cpu time spent up to now is 66.0 secs Computing kpt #: 377 total cpu time spent up to now is 66.2 secs Computing kpt #: 378 total cpu time spent up to now is 66.5 secs ethr = 4.17E-08, avg # of iterations = 19.3 total cpu time spent up to now is 66.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2495 PWs) bands (ev): -22.2871 -22.2871 -19.8098 -19.8098 -15.0374 -15.0374 -9.5796 -9.5796 -6.9105 -6.9105 -6.1530 -6.1530 -5.9026 -5.9026 -4.0536 -4.0536 -4.0050 -4.0050 4.6447 4.6447 4.6590 4.6590 5.6942 5.6942 7.4367 7.4367 7.4558 7.4558 8.0310 8.0310 8.1335 8.1335 k = 0.0000 0.0143-0.0000 ( 2495 PWs) bands (ev): -22.2871 -22.2871 -19.8098 -19.8098 -15.0374 -15.0374 -9.5796 -9.5796 -6.9105 -6.9105 -6.1529 -6.1529 -5.9025 -5.9025 -4.0541 -4.0541 -4.0055 -4.0055 4.6447 4.6447 4.6590 4.6590 5.6965 5.6965 7.4355 7.4355 7.4547 7.4547 8.0309 8.0309 8.1362 8.1362 k = 0.0000 0.0286-0.0000 ( 2496 PWs) bands (ev): -22.2870 -22.2870 -19.8098 -19.8098 -15.0373 -15.0373 -9.5799 -9.5799 -6.9102 -6.9102 -6.1524 -6.1524 -5.9024 -5.9024 -4.0554 -4.0554 -4.0070 -4.0070 4.6447 4.6447 4.6589 4.6589 5.7033 5.7033 7.4321 7.4321 7.4516 7.4516 8.0306 8.0306 8.1444 8.1444 k = 0.0000 0.0429-0.0000 ( 2494 PWs) bands (ev): -22.2869 -22.2869 -19.8099 -19.8099 -15.0373 -15.0373 -9.5802 -9.5802 -6.9098 -6.9098 -6.1516 -6.1516 -5.9022 -5.9022 -4.0576 -4.0576 -4.0095 -4.0095 4.6446 4.6446 4.6589 4.6589 5.7146 5.7146 7.4258 7.4258 7.4473 7.4473 8.0301 8.0301 8.1578 8.1578 k = 0.0000 0.0571-0.0000 ( 2494 PWs) bands (ev): -22.2867 -22.2867 -19.8100 -19.8100 -15.0373 -15.0373 -9.5807 -9.5807 -6.9092 -6.9092 -6.1504 -6.1504 -5.9018 -5.9018 -4.0607 -4.0607 -4.0129 -4.0129 4.6444 4.6444 4.6588 4.6588 5.7304 5.7304 7.4165 7.4165 7.4423 7.4423 8.0293 8.0293 8.1761 8.1761 k = 0.0000 0.0714-0.0000 ( 2492 PWs) bands (ev): -22.2865 -22.2865 -19.8101 -19.8101 -15.0372 -15.0372 -9.5814 -9.5814 -6.9084 -6.9084 -6.1490 -6.1490 -5.9014 -5.9014 -4.0647 -4.0647 -4.0171 -4.0171 4.6441 4.6441 4.6588 4.6588 5.7506 5.7506 7.4041 7.4041 7.4368 7.4368 8.0284 8.0284 8.1990 8.1990 k = 0.0000 0.0857-0.0000 ( 2498 PWs) bands (ev): -22.2862 -22.2862 -19.8103 -19.8103 -15.0372 -15.0372 -9.5821 -9.5821 -6.9075 -6.9075 -6.1473 -6.1473 -5.9009 -5.9009 -4.0697 -4.0697 -4.0222 -4.0222 4.6436 4.6436 4.6588 4.6588 5.7751 5.7751 7.3893 7.3893 7.4307 7.4307 8.0273 8.0273 8.2262 8.2262 k = 0.0000 0.1000-0.0000 ( 2490 PWs) bands (ev): -22.2859 -22.2859 -19.8105 -19.8105 -15.0371 -15.0371 -9.5830 -9.5830 -6.9065 -6.9065 -6.1453 -6.1453 -5.9003 -5.9003 -4.0756 -4.0756 -4.0280 -4.0280 4.6430 4.6430 4.6590 4.6590 5.8037 5.8037 7.3727 7.3727 7.4242 7.4242 8.0261 8.0261 8.2572 8.2572 k = 0.0000 0.1143-0.0000 ( 2498 PWs) bands (ev): -22.2855 -22.2855 -19.8107 -19.8107 -15.0371 -15.0371 -9.5840 -9.5840 -6.9053 -6.9053 -6.1430 -6.1430 -5.8996 -5.8996 -4.0824 -4.0824 -4.0343 -4.0343 4.6422 4.6422 4.6593 4.6593 5.8365 5.8365 7.3543 7.3543 7.4170 7.4170 8.0245 8.0245 8.2917 8.2917 k = 0.0000 0.1286-0.0000 ( 2502 PWs) bands (ev): -22.2851 -22.2851 -19.8109 -19.8109 -15.0371 -15.0371 -9.5852 -9.5852 -6.9040 -6.9040 -6.1404 -6.1404 -5.8988 -5.8988 -4.0902 -4.0902 -4.0411 -4.0411 4.6413 4.6413 4.6596 4.6596 5.8731 5.8731 7.3350 7.3350 7.4091 7.4091 8.0229 8.0229 8.3293 8.3293 k = 0.0000 0.1429-0.0000 ( 2498 PWs) bands (ev): -22.2846 -22.2846 -19.8111 -19.8111 -15.0370 -15.0370 -9.5864 -9.5864 -6.9025 -6.9025 -6.1376 -6.1376 -5.8980 -5.8980 -4.0988 -4.0988 -4.0483 -4.0483 4.6402 4.6402 4.6602 4.6602 5.9135 5.9135 7.3149 7.3149 7.4009 7.4009 8.0211 8.0211 8.3696 8.3696 k = 0.0000 0.1571-0.0000 ( 2498 PWs) bands (ev): -22.2841 -22.2841 -19.8114 -19.8114 -15.0369 -15.0369 -9.5877 -9.5877 -6.9010 -6.9010 -6.1345 -6.1345 -5.8970 -5.8970 -4.1084 -4.1084 -4.0558 -4.0558 4.6389 4.6389 4.6609 4.6609 5.9574 5.9574 7.2945 7.2945 7.3922 7.3922 8.0192 8.0192 8.4121 8.4121 k = 0.0000 0.1714-0.0000 ( 2498 PWs) bands (ev): -22.2836 -22.2836 -19.8117 -19.8117 -15.0368 -15.0368 -9.5891 -9.5891 -6.8993 -6.8993 -6.1312 -6.1312 -5.8960 -5.8960 -4.1188 -4.1188 -4.0635 -4.0635 4.6374 4.6374 4.6618 4.6618 6.0046 6.0046 7.2739 7.2739 7.3831 7.3831 8.0171 8.0171 8.4565 8.4565 k = 0.0000 0.1857-0.0000 ( 2502 PWs) bands (ev): -22.2831 -22.2831 -19.8120 -19.8120 -15.0368 -15.0368 -9.5906 -9.5906 -6.8976 -6.8976 -6.1278 -6.1278 -5.8949 -5.8949 -4.1299 -4.1299 -4.0714 -4.0714 4.6358 4.6358 4.6626 4.6626 6.0548 6.0548 7.2536 7.2536 7.3736 7.3736 8.0150 8.0150 8.5022 8.5022 k = 0.0000 0.2000-0.0000 ( 2506 PWs) bands (ev): -22.2825 -22.2825 -19.8123 -19.8123 -15.0367 -15.0367 -9.5921 -9.5921 -6.8957 -6.8957 -6.1242 -6.1242 -5.8938 -5.8938 -4.1417 -4.1417 -4.0795 -4.0795 4.6342 4.6342 4.6636 4.6636 6.1078 6.1078 7.2338 7.2338 7.3640 7.3640 8.0127 8.0127 8.5488 8.5488 k = 0.0000 0.2143-0.0000 ( 2500 PWs) bands (ev): -22.2819 -22.2819 -19.8126 -19.8126 -15.0366 -15.0366 -9.5936 -9.5936 -6.8939 -6.8939 -6.1204 -6.1204 -5.8926 -5.8926 -4.1540 -4.1540 -4.0876 -4.0876 4.6325 4.6325 4.6647 4.6647 6.1632 6.1632 7.2149 7.2149 7.3542 7.3542 8.0104 8.0104 8.5955 8.5955 k = 0.0000 0.2286-0.0000 ( 2504 PWs) bands (ev): -22.2813 -22.2813 -19.8129 -19.8129 -15.0365 -15.0365 -9.5952 -9.5952 -6.8919 -6.8919 -6.1165 -6.1165 -5.8913 -5.8913 -4.1667 -4.1667 -4.0958 -4.0958 4.6307 4.6307 4.6659 4.6659 6.2205 6.2205 7.1971 7.1971 7.3443 7.3443 8.0079 8.0079 8.6418 8.6418 k = 0.0000 0.2429-0.0000 ( 2504 PWs) bands (ev): -22.2807 -22.2807 -19.8133 -19.8133 -15.0364 -15.0364 -9.5969 -9.5969 -6.8900 -6.8900 -6.1125 -6.1125 -5.8900 -5.8900 -4.1796 -4.1796 -4.1039 -4.1039 4.6289 4.6289 4.6671 4.6671 6.2792 6.2792 7.1809 7.1809 7.3345 7.3345 8.0054 8.0054 8.6868 8.6868 k = 0.0000 0.2571-0.0000 ( 2500 PWs) bands (ev): -22.2801 -22.2801 -19.8136 -19.8136 -15.0363 -15.0363 -9.5985 -9.5985 -6.8880 -6.8880 -6.1085 -6.1085 -5.8887 -5.8887 -4.1928 -4.1928 -4.1120 -4.1120 4.6270 4.6270 4.6683 4.6683 6.3388 6.3388 7.1666 7.1666 7.3249 7.3249 8.0030 8.0030 8.7298 8.7298 k = 0.0000 0.2714-0.0000 ( 2492 PWs) bands (ev): -22.2795 -22.2795 -19.8139 -19.8139 -15.0362 -15.0362 -9.6001 -9.6001 -6.8860 -6.8860 -6.1044 -6.1044 -5.8874 -5.8874 -4.2060 -4.2060 -4.1200 -4.1200 4.6252 4.6252 4.6696 4.6696 6.3985 6.3985 7.1549 7.1549 7.3153 7.3153 8.0006 8.0006 8.7699 8.7699 k = 0.0000 0.2857-0.0000 ( 2492 PWs) bands (ev): -22.2789 -22.2789 -19.8143 -19.8143 -15.0361 -15.0361 -9.6017 -9.6017 -6.8841 -6.8841 -6.1003 -6.1003 -5.8860 -5.8860 -4.2190 -4.2190 -4.1279 -4.1279 4.6234 4.6234 4.6708 4.6708 6.4574 6.4574 7.1465 7.1465 7.3060 7.3060 7.9981 7.9981 8.8061 8.8061 k = 0.0000 0.3000-0.0000 ( 2492 PWs) bands (ev): -22.2783 -22.2783 -19.8146 -19.8146 -15.0360 -15.0360 -9.6033 -9.6033 -6.8822 -6.8822 -6.0963 -6.0963 -5.8847 -5.8847 -4.2318 -4.2318 -4.1356 -4.1356 4.6216 4.6216 4.6720 4.6720 6.5144 6.5144 7.1420 7.1420 7.2970 7.2970 7.9957 7.9957 8.8377 8.8377 k = 0.0000 0.3143-0.0000 ( 2484 PWs) bands (ev): -22.2778 -22.2778 -19.8149 -19.8149 -15.0358 -15.0358 -9.6048 -9.6048 -6.8803 -6.8803 -6.0924 -6.0924 -5.8833 -5.8833 -4.2443 -4.2443 -4.1430 -4.1430 4.6199 4.6199 4.6732 4.6732 6.5680 6.5680 7.1428 7.1428 7.2884 7.2884 7.9934 7.9934 8.8637 8.8637 k = 0.0000 0.3286-0.0000 ( 2480 PWs) bands (ev): -22.2772 -22.2772 -19.8152 -19.8152 -15.0357 -15.0357 -9.6063 -9.6063 -6.8785 -6.8785 -6.0885 -6.0885 -5.8820 -5.8820 -4.2564 -4.2564 -4.1502 -4.1502 4.6182 4.6182 4.6744 4.6744 6.6169 6.6169 7.1497 7.1497 7.2803 7.2803 7.9912 7.9912 8.8836 8.8836 k = 0.0000 0.3429-0.0000 ( 2486 PWs) bands (ev): -22.2767 -22.2767 -19.8155 -19.8155 -15.0356 -15.0356 -9.6077 -9.6077 -6.8768 -6.8768 -6.0849 -6.0849 -5.8807 -5.8807 -4.2680 -4.2680 -4.1571 -4.1571 4.6165 4.6165 4.6755 4.6755 6.6593 6.6593 7.1637 7.1637 7.2725 7.2725 7.9890 7.9890 8.8969 8.8969 k = 0.0000 0.3571-0.0000 ( 2490 PWs) bands (ev): -22.2762 -22.2762 -19.8157 -19.8157 -15.0356 -15.0356 -9.6090 -9.6090 -6.8752 -6.8752 -6.0814 -6.0814 -5.8795 -5.8795 -4.2789 -4.2789 -4.1635 -4.1635 4.6150 4.6150 4.6765 4.6765 6.6943 6.6943 7.1856 7.1856 7.2654 7.2654 7.9869 7.9869 8.9035 8.9035 k = 0.0000 0.3714-0.0000 ( 2492 PWs) bands (ev): -22.2758 -22.2758 -19.8160 -19.8160 -15.0355 -15.0355 -9.6102 -9.6102 -6.8736 -6.8736 -6.0781 -6.0781 -5.8783 -5.8783 -4.2891 -4.2891 -4.1696 -4.1696 4.6137 4.6137 4.6775 4.6775 6.7215 6.7215 7.2149 7.2149 7.2590 7.2590 7.9849 7.9849 8.9036 8.9036 k = 0.0000 0.3857-0.0000 ( 2492 PWs) bands (ev): -22.2754 -22.2754 -19.8162 -19.8162 -15.0354 -15.0354 -9.6114 -9.6114 -6.8722 -6.8722 -6.0751 -6.0751 -5.8772 -5.8772 -4.2984 -4.2984 -4.1751 -4.1751 4.6124 4.6124 4.6784 4.6784 6.7414 6.7414 7.2470 7.2470 7.2564 7.2564 7.9831 7.9831 8.8978 8.8978 k = 0.0000 0.4000-0.0000 ( 2488 PWs) bands (ev): -22.2750 -22.2750 -19.8164 -19.8164 -15.0354 -15.0354 -9.6124 -9.6124 -6.8710 -6.8710 -6.0723 -6.0723 -5.8762 -5.8762 -4.3069 -4.3069 -4.1801 -4.1801 4.6113 4.6113 4.6793 4.6793 6.7553 6.7553 7.2465 7.2465 7.2913 7.2913 7.9815 7.9815 8.8871 8.8871 k = 0.0000 0.4143-0.0000 ( 2488 PWs) bands (ev): -22.2746 -22.2746 -19.8166 -19.8166 -15.0353 -15.0353 -9.6133 -9.6133 -6.8698 -6.8698 -6.0699 -6.0699 -5.8753 -5.8753 -4.3144 -4.3144 -4.1845 -4.1845 4.6102 4.6102 4.6800 4.6800 6.7645 6.7645 7.2420 7.2420 7.3325 7.3325 7.9800 7.9800 8.8727 8.8727 k = 0.0000 0.4286-0.0000 ( 2500 PWs) bands (ev): -22.2744 -22.2744 -19.8168 -19.8168 -15.0353 -15.0353 -9.6141 -9.6141 -6.8689 -6.8689 -6.0677 -6.0677 -5.8745 -5.8745 -4.3208 -4.3208 -4.1884 -4.1884 4.6093 4.6093 4.6805 4.6805 6.7702 6.7702 7.2380 7.2380 7.3730 7.3730 7.9787 7.9787 8.8561 8.8561 k = 0.0000 0.4429-0.0000 ( 2504 PWs) bands (ev): -22.2741 -22.2741 -19.8169 -19.8169 -15.0353 -15.0353 -9.6147 -9.6147 -6.8681 -6.8681 -6.0660 -6.0660 -5.8739 -5.8739 -4.3261 -4.3261 -4.1915 -4.1915 4.6085 4.6085 4.6810 4.6810 6.7737 6.7737 7.2346 7.2346 7.4102 7.4102 7.9777 7.9777 8.8390 8.8390 k = 0.0000 0.4571-0.0000 ( 2502 PWs) bands (ev): -22.2739 -22.2739 -19.8170 -19.8170 -15.0352 -15.0352 -9.6152 -9.6152 -6.8674 -6.8674 -6.0646 -6.0646 -5.8733 -5.8733 -4.3302 -4.3302 -4.1940 -4.1940 4.6078 4.6078 4.6814 4.6814 6.7757 6.7757 7.2320 7.2320 7.4419 7.4419 7.9769 7.9769 8.8232 8.8232 k = 0.0000 0.4714-0.0000 ( 2506 PWs) bands (ev): -22.2738 -22.2738 -19.8171 -19.8171 -15.0352 -15.0352 -9.6156 -9.6156 -6.8670 -6.8670 -6.0636 -6.0636 -5.8730 -5.8730 -4.3332 -4.3332 -4.1958 -4.1958 4.6074 4.6074 4.6817 4.6817 6.7767 6.7767 7.2301 7.2301 7.4662 7.4662 7.9762 7.9762 8.8105 8.8105 k = 0.0000 0.4857-0.0000 ( 2498 PWs) bands (ev): -22.2737 -22.2737 -19.8171 -19.8171 -15.0352 -15.0352 -9.6158 -9.6158 -6.8667 -6.8667 -6.0630 -6.0630 -5.8727 -5.8727 -4.3350 -4.3350 -4.1968 -4.1968 4.6073 4.6073 4.6820 4.6820 6.7773 6.7773 7.2291 7.2291 7.4814 7.4814 7.9759 7.9759 8.8022 8.8022 k = 0.0000 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.2737 -22.2737 -19.8171 -19.8171 -15.0352 -15.0352 -9.6159 -9.6159 -6.8666 -6.8666 -6.0628 -6.0628 -5.8727 -5.8727 -4.3356 -4.3356 -4.1972 -4.1972 4.6073 4.6073 4.6820 4.6820 6.7775 6.7775 7.2287 7.2287 7.4866 7.4866 7.9757 7.9757 8.7993 8.7993 k = 0.0000 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.2737 -22.2737 -19.8171 -19.8171 -15.0352 -15.0352 -9.6159 -9.6159 -6.8666 -6.8666 -6.0628 -6.0628 -5.8727 -5.8727 -4.3356 -4.3356 -4.1972 -4.1972 4.6073 4.6073 4.6820 4.6820 6.7775 6.7775 7.2287 7.2287 7.4866 7.4866 7.9757 7.9757 8.7993 8.7993 k = 0.0143 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2737 -22.2737 -19.8171 -19.8171 -15.0352 -15.0352 -9.6158 -9.6158 -6.8670 -6.8670 -6.0636 -6.0636 -5.8729 -5.8729 -4.3348 -4.3348 -4.1968 -4.1968 4.6071 4.6071 4.6817 4.6817 6.7786 6.7786 7.2288 7.2288 7.4872 7.4872 7.9761 7.9761 8.8011 8.8011 k = 0.0286 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2736 -22.2736 -19.8171 -19.8171 -15.0352 -15.0352 -9.6155 -9.6155 -6.8682 -6.8682 -6.0659 -6.0659 -5.8735 -5.8735 -4.3325 -4.3325 -4.1955 -4.1955 4.6066 4.6066 4.6807 4.6807 6.7820 6.7820 7.2290 7.2290 7.4890 7.4890 7.9771 7.9771 8.8063 8.8063 k = 0.0429 0.5000-0.0000 ( 2500 PWs) bands (ev): -22.2736 -22.2736 -19.8170 -19.8170 -15.0352 -15.0352 -9.6151 -9.6151 -6.8703 -6.8703 -6.0699 -6.0699 -5.8746 -5.8746 -4.3285 -4.3285 -4.1934 -4.1934 4.6058 4.6058 4.6791 4.6791 6.7876 6.7876 7.2295 7.2295 7.4920 7.4920 7.9787 7.9787 8.8151 8.8151 k = 0.0571 0.5000-0.0000 ( 2500 PWs) bands (ev): -22.2735 -22.2735 -19.8169 -19.8169 -15.0352 -15.0352 -9.6145 -9.6145 -6.8731 -6.8731 -6.0753 -6.0753 -5.8760 -5.8760 -4.3231 -4.3231 -4.1905 -4.1905 4.6048 4.6048 4.6770 4.6770 6.7954 6.7954 7.2302 7.2302 7.4961 7.4961 7.9810 7.9810 8.8273 8.8273 k = 0.0714 0.5000-0.0000 ( 2488 PWs) bands (ev): -22.2733 -22.2733 -19.8168 -19.8168 -15.0351 -15.0351 -9.6138 -9.6138 -6.8766 -6.8766 -6.0822 -6.0822 -5.8778 -5.8778 -4.3162 -4.3162 -4.1867 -4.1867 4.6036 4.6036 4.6745 4.6745 6.8053 6.8053 7.2311 7.2311 7.5015 7.5015 7.9839 7.9839 8.8429 8.8429 k = 0.0857 0.5000-0.0000 ( 2486 PWs) bands (ev): -22.2732 -22.2732 -19.8167 -19.8167 -15.0351 -15.0351 -9.6129 -9.6129 -6.8809 -6.8809 -6.0904 -6.0904 -5.8799 -5.8799 -4.3081 -4.3081 -4.1822 -4.1822 4.6020 4.6020 4.6712 4.6712 6.8172 6.8172 7.2321 7.2321 7.5079 7.5079 7.9874 7.9874 8.8619 8.8619 k = 0.1000 0.5000-0.0000 ( 2488 PWs) bands (ev): -22.2730 -22.2730 -19.8165 -19.8165 -15.0350 -15.0350 -9.6118 -9.6118 -6.8859 -6.8859 -6.0999 -6.0999 -5.8823 -5.8823 -4.2987 -4.2987 -4.1770 -4.1770 4.6001 4.6001 4.6674 4.6674 6.8310 6.8310 7.2334 7.2334 7.5156 7.5156 7.9915 7.9915 8.8842 8.8842 k = 0.1143 0.5000-0.0000 ( 2492 PWs) bands (ev): -22.2728 -22.2728 -19.8163 -19.8163 -15.0350 -15.0350 -9.6107 -9.6107 -6.8916 -6.8916 -6.1106 -6.1106 -5.8849 -5.8849 -4.2883 -4.2883 -4.1712 -4.1712 4.5980 4.5980 4.6631 4.6631 6.8465 6.8465 7.2347 7.2347 7.5243 7.5243 7.9960 7.9960 8.9098 8.9098 k = 0.1286 0.5000-0.0000 ( 2488 PWs) bands (ev): -22.2725 -22.2725 -19.8161 -19.8161 -15.0349 -15.0349 -9.6093 -9.6093 -6.8978 -6.8978 -6.1224 -6.1224 -5.8877 -5.8877 -4.2769 -4.2769 -4.1647 -4.1647 4.5957 4.5957 4.6583 4.6583 6.8637 6.8637 7.2364 7.2364 7.5342 7.5342 8.0012 8.0012 8.9386 8.9386 k = 0.1429 0.5000-0.0000 ( 2490 PWs) bands (ev): -22.2723 -22.2723 -19.8159 -19.8159 -15.0349 -15.0349 -9.6079 -9.6079 -6.9047 -6.9047 -6.1350 -6.1350 -5.8907 -5.8907 -4.2647 -4.2647 -4.1577 -4.1577 4.5932 4.5932 4.6532 4.6532 6.8824 6.8824 7.2381 7.2381 7.5451 7.5451 8.0066 8.0066 8.9705 8.9705 k = 0.1571 0.5000-0.0000 ( 2500 PWs) bands (ev): -22.2720 -22.2720 -19.8157 -19.8157 -15.0348 -15.0348 -9.6064 -9.6064 -6.9121 -6.9121 -6.1485 -6.1485 -5.8937 -5.8937 -4.2518 -4.2518 -4.1504 -4.1504 4.5904 4.5904 4.6477 4.6477 6.9023 6.9023 7.2401 7.2401 7.5570 7.5570 8.0125 8.0125 9.0054 9.0054 k = 0.1714 0.5000-0.0000 ( 2504 PWs) bands (ev): -22.2717 -22.2717 -19.8155 -19.8155 -15.0348 -15.0348 -9.6047 -9.6047 -6.9199 -6.9199 -6.1626 -6.1626 -5.8968 -5.8968 -4.2384 -4.2384 -4.1425 -4.1425 4.5874 4.5874 4.6420 4.6420 6.9233 6.9233 7.2423 7.2423 7.5699 7.5699 8.0186 8.0186 9.0432 9.0432 k = 0.1857 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2714 -22.2714 -19.8152 -19.8152 -15.0347 -15.0347 -9.6030 -9.6030 -6.9281 -6.9281 -6.1772 -6.1772 -5.8999 -5.8999 -4.2246 -4.2246 -4.1342 -4.1342 4.5843 4.5843 4.6360 4.6360 6.9452 6.9452 7.2445 7.2445 7.5838 7.5838 8.0251 8.0251 9.0838 9.0838 k = 0.2000 0.5000-0.0000 ( 2502 PWs) bands (ev): -22.2711 -22.2711 -19.8150 -19.8150 -15.0346 -15.0346 -9.6012 -9.6012 -6.9366 -6.9366 -6.1922 -6.1922 -5.9030 -5.9030 -4.2105 -4.2105 -4.1257 -4.1257 4.5811 4.5811 4.6297 4.6297 6.9679 6.9679 7.2470 7.2470 7.5985 7.5985 8.0318 8.0318 9.1271 9.1271 k = 0.2143 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2708 -22.2708 -19.8147 -19.8147 -15.0345 -15.0345 -9.5993 -9.5993 -6.9454 -6.9454 -6.2075 -6.2075 -5.9061 -5.9061 -4.1964 -4.1964 -4.1169 -4.1169 4.5779 4.5779 4.6233 4.6233 6.9912 6.9912 7.2496 7.2496 7.6139 7.6139 8.0387 8.0387 9.1730 9.1730 k = 0.2286 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2705 -22.2705 -19.8144 -19.8144 -15.0344 -15.0344 -9.5974 -9.5974 -6.9543 -6.9543 -6.2229 -6.2229 -5.9091 -5.9091 -4.1823 -4.1823 -4.1079 -4.1079 4.5744 4.5744 4.6168 4.6168 7.0145 7.0145 7.2522 7.2522 7.6301 7.6301 8.0456 8.0456 9.2212 9.2212 k = 0.2429 0.5000-0.0000 ( 2504 PWs) bands (ev): -22.2702 -22.2702 -19.8141 -19.8141 -15.0344 -15.0344 -9.5955 -9.5955 -6.9634 -6.9634 -6.2382 -6.2382 -5.9121 -5.9121 -4.1685 -4.1685 -4.0989 -4.0989 4.5710 4.5710 4.6101 4.6101 7.0380 7.0380 7.2549 7.2549 7.6468 7.6468 8.0526 8.0526 9.2718 9.2718 k = 0.2571 0.5000-0.0000 ( 2504 PWs) bands (ev): -22.2698 -22.2698 -19.8138 -19.8138 -15.0343 -15.0343 -9.5935 -9.5935 -6.9725 -6.9725 -6.2535 -6.2535 -5.9149 -5.9149 -4.1549 -4.1549 -4.0897 -4.0897 4.5675 4.5675 4.6036 4.6036 7.0614 7.0614 7.2578 7.2578 7.6640 7.6640 8.0596 8.0596 9.3245 9.3245 k = 0.2714 0.5000-0.0000 ( 2498 PWs) bands (ev): -22.2695 -22.2695 -19.8136 -19.8136 -15.0342 -15.0342 -9.5916 -9.5916 -6.9816 -6.9816 -6.2685 -6.2685 -5.9176 -5.9176 -4.1418 -4.1418 -4.0803 -4.0803 4.5641 4.5641 4.5972 4.5972 7.0844 7.0844 7.2609 7.2609 7.6816 7.6816 8.0666 8.0666 9.3791 9.3791 k = 0.2857 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.2692 -22.2692 -19.8133 -19.8133 -15.0341 -15.0341 -9.5896 -9.5896 -6.9905 -6.9905 -6.2831 -6.2831 -5.9202 -5.9202 -4.1293 -4.1293 -4.0711 -4.0711 4.5607 4.5607 4.5909 4.5909 7.1070 7.1070 7.2639 7.2639 7.6993 7.6993 8.0734 8.0734 9.4356 9.4356 k = 0.3000 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.2688 -22.2688 -19.8130 -19.8130 -15.0341 -15.0341 -9.5877 -9.5877 -6.9993 -6.9993 -6.2972 -6.2972 -5.9226 -5.9226 -4.1174 -4.1174 -4.0619 -4.0619 4.5573 4.5573 4.5847 4.5847 7.1287 7.1287 7.2669 7.2669 7.7170 7.7170 8.0800 8.0800 9.4938 9.4938 k = 0.3143 0.5000-0.0000 ( 2502 PWs) bands (ev): -22.2685 -22.2685 -19.8128 -19.8128 -15.0340 -15.0340 -9.5859 -9.5859 -7.0078 -7.0078 -6.3108 -6.3108 -5.9249 -5.9249 -4.1062 -4.1062 -4.0528 -4.0528 4.5539 4.5539 4.5789 4.5789 7.1496 7.1496 7.2698 7.2698 7.7346 7.7346 8.0864 8.0864 9.5534 9.5534 k = 0.3286 0.5000-0.0000 ( 2502 PWs) bands (ev): -22.2682 -22.2682 -19.8125 -19.8125 -15.0339 -15.0339 -9.5841 -9.5841 -7.0159 -7.0159 -6.3238 -6.3238 -5.9270 -5.9270 -4.0958 -4.0958 -4.0439 -4.0439 4.5506 4.5506 4.5732 4.5732 7.1695 7.1695 7.2727 7.2727 7.7518 7.7518 8.0926 8.0926 9.6143 9.6143 k = 0.3429 0.5000-0.0000 ( 2514 PWs) bands (ev): -22.2680 -22.2680 -19.8123 -19.8123 -15.0339 -15.0339 -9.5823 -9.5823 -7.0237 -7.0237 -6.3360 -6.3360 -5.9289 -5.9289 -4.0863 -4.0863 -4.0353 -4.0353 4.5474 4.5474 4.5678 4.5678 7.1881 7.1881 7.2755 7.2755 7.7684 7.7684 8.0983 8.0983 9.6764 9.6764 k = 0.3571 0.5000-0.0000 ( 2514 PWs) bands (ev): -22.2677 -22.2677 -19.8120 -19.8120 -15.0339 -15.0339 -9.5807 -9.5807 -7.0311 -7.0311 -6.3474 -6.3474 -5.9307 -5.9307 -4.0777 -4.0777 -4.0270 -4.0270 4.5444 4.5444 4.5630 4.5630 7.2056 7.2056 7.2782 7.2782 7.7844 7.7844 8.1038 8.1038 9.7395 9.7395 k = 0.3714 0.5000-0.0000 ( 2514 PWs) bands (ev): -22.2674 -22.2674 -19.8118 -19.8118 -15.0338 -15.0338 -9.5792 -9.5792 -7.0379 -7.0379 -6.3579 -6.3579 -5.9323 -5.9323 -4.0699 -4.0699 -4.0192 -4.0192 4.5415 4.5415 4.5586 4.5586 7.2217 7.2217 7.2808 7.2808 7.7995 7.7995 8.1089 8.1089 9.8033 9.8033 k = 0.3857 0.5000-0.0000 ( 2516 PWs) bands (ev): -22.2672 -22.2672 -19.8116 -19.8116 -15.0338 -15.0338 -9.5778 -9.5778 -7.0442 -7.0442 -6.3675 -6.3675 -5.9338 -5.9338 -4.0630 -4.0630 -4.0120 -4.0120 4.5387 4.5387 4.5546 4.5546 7.2363 7.2363 7.2832 7.2832 7.8135 7.8135 8.1135 8.1135 9.8677 9.8677 k = 0.4000 0.5000-0.0000 ( 2524 PWs) bands (ev): -22.2670 -22.2670 -19.8115 -19.8115 -15.0338 -15.0338 -9.5765 -9.5765 -7.0498 -7.0498 -6.3761 -6.3761 -5.9351 -5.9351 -4.0570 -4.0570 -4.0054 -4.0054 4.5361 4.5361 4.5512 4.5512 7.2493 7.2493 7.2855 7.2855 7.8262 7.8262 8.1176 8.1176 9.9325 9.9325 k = 0.4143 0.5000-0.0000 ( 2528 PWs) bands (ev): -22.2668 -22.2668 -19.8113 -19.8113 -15.0338 -15.0338 -9.5754 -9.5754 -7.0548 -7.0548 -6.3836 -6.3836 -5.9362 -5.9362 -4.0517 -4.0517 -3.9994 -3.9994 4.5337 4.5337 4.5482 4.5482 7.2607 7.2607 7.2874 7.2874 7.8376 7.8376 8.1212 8.1212 9.9973 9.9973 k = 0.4286 0.5000-0.0000 ( 2524 PWs) bands (ev): -22.2667 -22.2667 -19.8112 -19.8112 -15.0337 -15.0337 -9.5745 -9.5745 -7.0591 -7.0591 -6.3901 -6.3901 -5.9371 -5.9371 -4.0473 -4.0473 -3.9943 -3.9943 4.5317 4.5317 4.5457 4.5457 7.2705 7.2705 7.2891 7.2891 7.8475 7.8475 8.1243 8.1243 10.0618 10.0618 k = 0.4429 0.5000-0.0000 ( 2520 PWs) bands (ev): -22.2665 -22.2665 -19.8111 -19.8111 -15.0337 -15.0337 -9.5737 -9.5737 -7.0626 -7.0626 -6.3954 -6.3954 -5.9378 -5.9378 -4.0437 -4.0437 -3.9900 -3.9900 4.5299 4.5299 4.5436 4.5436 7.2785 7.2785 7.2908 7.2908 7.8557 7.8557 8.1270 8.1270 10.1252 10.1252 k = 0.4571 0.5000-0.0000 ( 2520 PWs) bands (ev): -22.2664 -22.2664 -19.8110 -19.8110 -15.0336 -15.0336 -9.5730 -9.5730 -7.0654 -7.0654 -6.3996 -6.3996 -5.9384 -5.9384 -4.0409 -4.0409 -3.9866 -3.9866 4.5285 4.5285 4.5421 4.5421 7.2847 7.2847 7.2920 7.2920 7.8622 7.8622 8.1291 8.1291 10.1864 10.1864 k = 0.4714 0.5000-0.0000 ( 2528 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5726 -9.5726 -7.0674 -7.0674 -6.4026 -6.4026 -5.9389 -5.9389 -4.0389 -4.0389 -3.9842 -3.9842 4.5273 4.5273 4.5408 4.5408 7.2889 7.2889 7.2930 7.2930 7.8669 7.8669 8.1305 8.1305 10.2425 10.2425 k = 0.4857 0.5000-0.0000 ( 2524 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5723 -9.5723 -7.0686 -7.0686 -6.4044 -6.4044 -5.9391 -5.9391 -4.0377 -4.0377 -3.9828 -3.9828 4.5267 4.5267 4.5402 4.5402 7.2911 7.2911 7.2941 7.2941 7.8697 7.8697 8.1314 8.1314 10.2870 10.2870 k = 0.5000 0.5000-0.0000 ( 2528 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5722 -9.5722 -7.0690 -7.0690 -6.4050 -6.4050 -5.9392 -5.9392 -4.0373 -4.0373 -3.9823 -3.9823 4.5265 4.5265 4.5400 4.5400 7.2916 7.2916 7.2945 7.2945 7.8706 7.8706 8.1317 8.1317 10.3056 10.3056 k = 0.5000 0.5000-0.0000 ( 2528 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5722 -9.5722 -7.0690 -7.0690 -6.4050 -6.4050 -5.9392 -5.9392 -4.0373 -4.0373 -3.9823 -3.9823 4.5265 4.5265 4.5400 4.5400 7.2916 7.2916 7.2945 7.2945 7.8706 7.8706 8.1317 8.1317 10.3056 10.3056 k = 0.4900 0.4900-0.0000 ( 2520 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5723 -9.5723 -7.0686 -7.0686 -6.4044 -6.4044 -5.9391 -5.9391 -4.0377 -4.0377 -3.9827 -3.9827 4.5267 4.5267 4.5402 4.5402 7.2911 7.2911 7.2942 7.2942 7.8697 7.8697 8.1314 8.1314 10.2875 10.2875 k = 0.4800 0.4800-0.0000 ( 2524 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5726 -9.5726 -7.0674 -7.0674 -6.4027 -6.4027 -5.9389 -5.9389 -4.0389 -4.0389 -3.9841 -3.9841 4.5273 4.5273 4.5408 4.5408 7.2885 7.2885 7.2936 7.2936 7.8669 7.8669 8.1306 8.1306 10.2452 10.2452 k = 0.4700 0.4700-0.0000 ( 2516 PWs) bands (ev): -22.2664 -22.2664 -19.8110 -19.8110 -15.0336 -15.0336 -9.5730 -9.5730 -7.0655 -7.0655 -6.3997 -6.3997 -5.9384 -5.9384 -4.0410 -4.0410 -3.9863 -3.9863 4.5284 4.5284 4.5421 4.5421 7.2837 7.2837 7.2934 7.2934 7.8620 7.8620 8.1291 8.1291 10.1938 10.1938 k = 0.4600 0.4600-0.0000 ( 2512 PWs) bands (ev): -22.2665 -22.2665 -19.8110 -19.8110 -15.0336 -15.0336 -9.5736 -9.5736 -7.0628 -7.0628 -6.3956 -6.3956 -5.9379 -5.9379 -4.0441 -4.0441 -3.9891 -3.9891 4.5298 4.5298 4.5437 4.5437 7.2767 7.2767 7.2934 7.2934 7.8548 7.8548 8.1271 8.1271 10.1404 10.1404 k = 0.4500 0.4500-0.0000 ( 2508 PWs) bands (ev): -22.2667 -22.2667 -19.8111 -19.8111 -15.0337 -15.0337 -9.5744 -9.5744 -7.0594 -7.0594 -6.3904 -6.3904 -5.9371 -5.9371 -4.0485 -4.0485 -3.9923 -3.9923 4.5315 4.5315 4.5458 4.5458 7.2680 7.2680 7.2934 7.2934 7.8451 7.8451 8.1246 8.1246 10.0881 10.0881 k = 0.4400 0.4400-0.0000 ( 2516 PWs) bands (ev): -22.2668 -22.2668 -19.8113 -19.8113 -15.0337 -15.0337 -9.5753 -9.5753 -7.0553 -7.0553 -6.3841 -6.3841 -5.9362 -5.9362 -4.0543 -4.0543 -3.9956 -3.9956 4.5334 4.5334 4.5484 4.5484 7.2575 7.2575 7.2934 7.2934 7.8325 7.8325 8.1215 8.1215 10.0385 10.0385 k = 0.4300 0.4300-0.0000 ( 2516 PWs) bands (ev): -22.2670 -22.2670 -19.8114 -19.8114 -15.0337 -15.0337 -9.5763 -9.5763 -7.0506 -7.0506 -6.3768 -6.3768 -5.9351 -5.9351 -4.0615 -4.0615 -3.9988 -3.9988 4.5354 4.5354 4.5515 4.5515 7.2459 7.2459 7.2935 7.2935 7.8166 7.8166 8.1181 8.1181 9.9927 9.9927 k = 0.4200 0.4200-0.0000 ( 2516 PWs) bands (ev): -22.2672 -22.2672 -19.8116 -19.8116 -15.0338 -15.0338 -9.5775 -9.5775 -7.0454 -7.0454 -6.3685 -6.3685 -5.9338 -5.9338 -4.0703 -4.0703 -4.0017 -4.0017 4.5376 4.5376 4.5552 4.5552 7.2330 7.2330 7.2936 7.2936 7.7972 7.7972 8.1142 8.1142 9.9514 9.9514 k = 0.4100 0.4100-0.0000 ( 2514 PWs) bands (ev): -22.2675 -22.2675 -19.8117 -19.8117 -15.0339 -15.0339 -9.5787 -9.5787 -7.0396 -7.0396 -6.3593 -6.3593 -5.9323 -5.9323 -4.0804 -4.0804 -4.0043 -4.0043 4.5399 4.5399 4.5593 4.5593 7.2194 7.2194 7.2937 7.2937 7.7739 7.7739 8.1098 8.1098 9.9150 9.9150 k = 0.4000 0.4000-0.0000 ( 2510 PWs) bands (ev): -22.2678 -22.2678 -19.8119 -19.8119 -15.0339 -15.0339 -9.5800 -9.5800 -7.0335 -7.0335 -6.3492 -6.3492 -5.9306 -5.9306 -4.0919 -4.0919 -4.0066 -4.0066 4.5424 4.5424 4.5639 4.5639 7.2051 7.2051 7.2940 7.2940 7.7464 7.7464 8.1052 8.1052 9.8839 9.8839 k = 0.3900 0.3900-0.0000 ( 2506 PWs) bands (ev): -22.2681 -22.2681 -19.8121 -19.8121 -15.0339 -15.0339 -9.5814 -9.5814 -7.0270 -7.0270 -6.3384 -6.3384 -5.9288 -5.9288 -4.1044 -4.1044 -4.0086 -4.0086 4.5450 4.5450 4.5690 4.5690 7.1903 7.1903 7.2942 7.2942 7.7146 7.7146 8.1003 8.1003 9.8585 9.8585 k = 0.3800 0.3800-0.0000 ( 2502 PWs) bands (ev): -22.2684 -22.2684 -19.8123 -19.8123 -15.0340 -15.0340 -9.5828 -9.5828 -7.0202 -7.0202 -6.3269 -6.3269 -5.9267 -5.9267 -4.1178 -4.1178 -4.0104 -4.0104 4.5477 4.5477 4.5743 4.5743 7.1752 7.1752 7.2946 7.2946 7.6785 7.6785 8.0951 8.0951 9.8386 9.8386 k = 0.3700 0.3700-0.0000 ( 2494 PWs) bands (ev): -22.2688 -22.2688 -19.8125 -19.8125 -15.0341 -15.0341 -9.5843 -9.5843 -7.0132 -7.0132 -6.3149 -6.3149 -5.9245 -5.9245 -4.1317 -4.1317 -4.0121 -4.0121 4.5506 4.5506 4.5799 4.5799 7.1601 7.1601 7.2951 7.2951 7.6380 7.6380 8.0897 8.0897 9.8243 9.8243 k = 0.3600 0.3600-0.0000 ( 2498 PWs) bands (ev): -22.2692 -22.2692 -19.8127 -19.8127 -15.0342 -15.0342 -9.5857 -9.5857 -7.0060 -7.0060 -6.3025 -6.3025 -5.9221 -5.9221 -4.1460 -4.1460 -4.0136 -4.0136 4.5534 4.5534 4.5856 4.5856 7.1448 7.1448 7.2956 7.2956 7.5935 7.5935 8.0841 8.0841 9.8152 9.8152 k = 0.3500 0.3500-0.0000 ( 2498 PWs) bands (ev): -22.2696 -22.2696 -19.8129 -19.8129 -15.0343 -15.0343 -9.5871 -9.5871 -6.9988 -6.9988 -6.2898 -6.2898 -5.9195 -5.9195 -4.1603 -4.1603 -4.0149 -4.0149 4.5565 4.5565 4.5915 4.5915 7.1296 7.1296 7.2962 7.2962 7.5454 7.5454 8.0785 8.0785 9.8110 9.8110 k = 0.3400 0.3400-0.0000 ( 2499 PWs) bands (ev): -22.2701 -22.2701 -19.8130 -19.8130 -15.0344 -15.0344 -9.5884 -9.5884 -6.9916 -6.9916 -6.2769 -6.2769 -5.9167 -5.9167 -4.1745 -4.1745 -4.0162 -4.0162 4.5597 4.5597 4.5974 4.5974 7.1143 7.1143 7.2970 7.2970 7.4942 7.4942 8.0729 8.0729 9.8109 9.8109 k = 0.3300 0.3300-0.0000 ( 2503 PWs) bands (ev): -22.2705 -22.2705 -19.8132 -19.8132 -15.0345 -15.0345 -9.5897 -9.5897 -6.9844 -6.9844 -6.2641 -6.2641 -5.9138 -5.9138 -4.1883 -4.1883 -4.0174 -4.0174 4.5630 4.5630 4.6033 4.6033 7.0986 7.0986 7.2979 7.2979 7.4408 7.4408 8.0673 8.0673 9.8134 9.8134 k = 0.3200 0.3200-0.0000 ( 2501 PWs) bands (ev): -22.2710 -22.2710 -19.8133 -19.8133 -15.0345 -15.0345 -9.5909 -9.5909 -6.9773 -6.9773 -6.2514 -6.2514 -5.9109 -5.9109 -4.2014 -4.2014 -4.0185 -4.0185 4.5664 4.5664 4.6091 4.6091 7.0820 7.0820 7.2988 7.2988 7.3863 7.3863 8.0619 8.0619 9.8080 9.8080 k = 0.3100 0.3100-0.0000 ( 2505 PWs) bands (ev): -22.2716 -22.2716 -19.8134 -19.8134 -15.0346 -15.0346 -9.5920 -9.5920 -6.9703 -6.9703 -6.2389 -6.2389 -5.9078 -5.9078 -4.2136 -4.2136 -4.0196 -4.0196 4.5698 4.5698 4.6148 4.6148 7.0633 7.0633 7.2993 7.2993 7.3330 7.3330 8.0566 8.0566 9.7562 9.7562 k = 0.3000 0.3000-0.0000 ( 2505 PWs) bands (ev): -22.2721 -22.2721 -19.8136 -19.8136 -15.0348 -15.0348 -9.5930 -9.5930 -6.9636 -6.9636 -6.2269 -6.2269 -5.9048 -5.9048 -4.2247 -4.2247 -4.0206 -4.0206 4.5734 4.5734 4.6204 4.6204 7.0407 7.0407 7.2790 7.2790 7.3036 7.3036 8.0515 8.0515 9.6873 9.6873 k = 0.2900 0.2900-0.0000 ( 2503 PWs) bands (ev): -22.2727 -22.2727 -19.8136 -19.8136 -15.0349 -15.0349 -9.5938 -9.5938 -6.9571 -6.9571 -6.2154 -6.2154 -5.9018 -5.9018 -4.2345 -4.2345 -4.0215 -4.0215 4.5770 4.5770 4.6257 4.6257 7.0116 7.0116 7.2352 7.2352 7.3042 7.3042 8.0467 8.0467 9.6156 9.6156 k = 0.2800 0.2800-0.0000 ( 2501 PWs) bands (ev): -22.2733 -22.2733 -19.8137 -19.8137 -15.0350 -15.0350 -9.5945 -9.5945 -6.9509 -6.9509 -6.2045 -6.2045 -5.8989 -5.8989 -4.2427 -4.2427 -4.0224 -4.0224 4.5807 4.5807 4.6307 4.6307 6.9732 6.9732 7.1998 7.1998 7.3060 7.3060 8.0421 8.0421 9.5427 9.5427 k = 0.2700 0.2700-0.0000 ( 2497 PWs) bands (ev): -22.2739 -22.2739 -19.8137 -19.8137 -15.0351 -15.0351 -9.5951 -9.5951 -6.9450 -6.9450 -6.1943 -6.1943 -5.8962 -5.8962 -4.2494 -4.2494 -4.0232 -4.0232 4.5844 4.5844 4.6355 4.6355 6.9250 6.9250 7.1748 7.1748 7.3081 7.3081 8.0379 8.0379 9.4691 9.4691 k = 0.2600 0.2600-0.0000 ( 2499 PWs) bands (ev): -22.2746 -22.2746 -19.8137 -19.8137 -15.0352 -15.0352 -9.5955 -9.5955 -6.9394 -6.9394 -6.1849 -6.1849 -5.8938 -5.8938 -4.2542 -4.2542 -4.0239 -4.0239 4.5881 4.5881 4.6398 4.6398 6.8686 6.8686 7.1589 7.1589 7.3105 7.3105 8.0341 8.0341 9.3952 9.3952 k = 0.2500 0.2500-0.0000 ( 2499 PWs) bands (ev): -22.2752 -22.2752 -19.8137 -19.8137 -15.0353 -15.0353 -9.5958 -9.5958 -6.9343 -6.9343 -6.1763 -6.1763 -5.8916 -5.8916 -4.2571 -4.2571 -4.0246 -4.0246 4.5918 4.5918 4.6438 4.6438 6.8068 6.8068 7.1500 7.1500 7.3132 7.3132 8.0306 8.0306 9.3215 9.3215 k = 0.2400 0.2400-0.0000 ( 2503 PWs) bands (ev): -22.2759 -22.2759 -19.8137 -19.8137 -15.0355 -15.0355 -9.5959 -9.5959 -6.9295 -6.9295 -6.1686 -6.1686 -5.8899 -5.8899 -4.2580 -4.2580 -4.0252 -4.0252 4.5955 4.5955 4.6473 4.6473 6.7415 6.7415 7.1463 7.1463 7.3162 7.3162 8.0276 8.0276 9.2480 9.2480 k = 0.2300 0.2300-0.0000 ( 2499 PWs) bands (ev): -22.2765 -22.2765 -19.8136 -19.8136 -15.0355 -15.0355 -9.5959 -9.5959 -6.9251 -6.9251 -6.1617 -6.1617 -5.8885 -5.8885 -4.2569 -4.2569 -4.0257 -4.0257 4.5992 4.5992 4.6506 4.6506 6.6745 6.6745 7.1467 7.1467 7.3196 7.3196 8.0251 8.0251 9.1751 9.1751 k = 0.2200 0.2200-0.0000 ( 2499 PWs) bands (ev): -22.2772 -22.2772 -19.8135 -19.8135 -15.0357 -15.0357 -9.5957 -9.5957 -6.9212 -6.9212 -6.1558 -6.1558 -5.8875 -5.8875 -4.2538 -4.2538 -4.0262 -4.0262 4.6028 4.6028 4.6534 4.6534 6.6067 6.6067 7.1502 7.1502 7.3232 7.3232 8.0228 8.0228 9.1030 9.1030 k = 0.2100 0.2100-0.0000 ( 2499 PWs) bands (ev): -22.2779 -22.2779 -19.8134 -19.8134 -15.0358 -15.0358 -9.5954 -9.5954 -6.9177 -6.9177 -6.1507 -6.1507 -5.8870 -5.8870 -4.2487 -4.2487 -4.0266 -4.0266 4.6064 4.6064 4.6557 4.6557 6.5390 6.5390 7.1564 7.1564 7.3272 7.3272 8.0210 8.0210 9.0320 9.0320 k = 0.2000 0.2000-0.0000 ( 2499 PWs) bands (ev): -22.2786 -22.2786 -19.8132 -19.8132 -15.0359 -15.0359 -9.5949 -9.5949 -6.9146 -6.9146 -6.1465 -6.1465 -5.8869 -5.8869 -4.2418 -4.2418 -4.0269 -4.0269 4.6099 4.6099 4.6575 4.6575 6.4718 6.4718 7.1648 7.1648 7.3316 7.3316 8.0196 8.0196 8.9622 8.9622 k = 0.1900 0.1900-0.0000 ( 2499 PWs) bands (ev): -22.2793 -22.2793 -19.8130 -19.8130 -15.0361 -15.0361 -9.5944 -9.5944 -6.9120 -6.9120 -6.1431 -6.1431 -5.8872 -5.8872 -4.2332 -4.2332 -4.0272 -4.0272 4.6134 4.6134 4.6591 4.6591 6.4057 6.4057 7.1755 7.1755 7.3364 7.3364 8.0187 8.0187 8.8939 8.8939 k = 0.1800 0.1800-0.0000 ( 2499 PWs) bands (ev): -22.2799 -22.2799 -19.8129 -19.8129 -15.0362 -15.0362 -9.5937 -9.5937 -6.9098 -6.9098 -6.1405 -6.1405 -5.8878 -5.8878 -4.2231 -4.2231 -4.0273 -4.0273 4.6167 4.6167 4.6604 4.6604 6.3410 6.3410 7.1880 7.1880 7.3415 7.3415 8.0181 8.0181 8.8273 8.8273 k = 0.1700 0.1700-0.0000 ( 2501 PWs) bands (ev): -22.2806 -22.2806 -19.8127 -19.8127 -15.0363 -15.0363 -9.5929 -9.5929 -6.9080 -6.9080 -6.1387 -6.1387 -5.8887 -5.8887 -4.2116 -4.2116 -4.0274 -4.0274 4.6199 4.6199 4.6612 4.6612 6.2782 6.2782 7.2022 7.2022 7.3470 7.3470 8.0178 8.0178 8.7625 8.7625 k = 0.1600 0.1600-0.0000 ( 2501 PWs) bands (ev): -22.2812 -22.2812 -19.8124 -19.8124 -15.0364 -15.0364 -9.5920 -9.5920 -6.9067 -6.9067 -6.1375 -6.1375 -5.8898 -5.8898 -4.1991 -4.1991 -4.0274 -4.0274 4.6230 4.6230 4.6617 4.6617 6.2173 6.2173 7.2177 7.2177 7.3529 7.3529 8.0179 8.0179 8.6998 8.6998 k = 0.1500 0.1500-0.0000 ( 2505 PWs) bands (ev): -22.2819 -22.2819 -19.8122 -19.8122 -15.0365 -15.0365 -9.5910 -9.5910 -6.9057 -6.9057 -6.1370 -6.1370 -5.8910 -5.8910 -4.1858 -4.1858 -4.0273 -4.0273 4.6260 4.6260 4.6620 4.6620 6.1588 6.1588 7.2346 7.2346 7.3591 7.3591 8.0183 8.0183 8.6393 8.6393 k = 0.1400 0.1400-0.0000 ( 2513 PWs) bands (ev): -22.2825 -22.2825 -19.8120 -19.8120 -15.0366 -15.0366 -9.5900 -9.5900 -6.9050 -6.9050 -6.1370 -6.1370 -5.8923 -5.8923 -4.1718 -4.1718 -4.0270 -4.0270 4.6288 4.6288 4.6620 4.6620 6.1030 6.1030 7.2522 7.2522 7.3656 7.3656 8.0188 8.0188 8.5813 8.5813 k = 0.1300 0.1300-0.0000 ( 2509 PWs) bands (ev): -22.2831 -22.2831 -19.8117 -19.8117 -15.0367 -15.0367 -9.5889 -9.5889 -6.9047 -6.9047 -6.1376 -6.1376 -5.8936 -5.8936 -4.1576 -4.1576 -4.0266 -4.0266 4.6315 4.6315 4.6618 4.6618 6.0499 6.0499 7.2707 7.2707 7.3726 7.3726 8.0196 8.0196 8.5259 8.5259 k = 0.1200 0.1200-0.0000 ( 2513 PWs) bands (ev): -22.2836 -22.2836 -19.8115 -19.8115 -15.0368 -15.0368 -9.5879 -9.5879 -6.9047 -6.9047 -6.1385 -6.1385 -5.8949 -5.8949 -4.1433 -4.1433 -4.0261 -4.0261 4.6340 4.6340 4.6614 4.6614 5.9998 5.9998 7.2897 7.2897 7.3799 7.3799 8.0206 8.0206 8.4732 8.4732 k = 0.1100 0.1100-0.0000 ( 2509 PWs) bands (ev): -22.2841 -22.2841 -19.8113 -19.8113 -15.0369 -15.0369 -9.5868 -9.5868 -6.9049 -6.9049 -6.1397 -6.1397 -5.8962 -5.8962 -4.1293 -4.1293 -4.0254 -4.0254 4.6362 4.6362 4.6610 4.6610 5.9530 5.9530 7.3089 7.3089 7.3874 7.3874 8.0217 8.0217 8.4235 8.4235 k = 0.1000 0.1000-0.0000 ( 2507 PWs) bands (ev): -22.2846 -22.2846 -19.8110 -19.8110 -15.0370 -15.0370 -9.5857 -9.5857 -6.9053 -6.9053 -6.1412 -6.1412 -5.8974 -5.8974 -4.1159 -4.1159 -4.0244 -4.0244 4.6381 4.6381 4.6605 4.6605 5.9096 5.9096 7.3278 7.3278 7.3951 7.3951 8.0229 8.0229 8.3769 8.3769 k = 0.0900 0.0900-0.0000 ( 2505 PWs) bands (ev): -22.2851 -22.2851 -19.8108 -19.8108 -15.0371 -15.0371 -9.5847 -9.5847 -6.9059 -6.9059 -6.1428 -6.1428 -5.8984 -5.8984 -4.1033 -4.1033 -4.0232 -4.0232 4.6398 4.6398 4.6600 4.6600 5.8698 5.8698 7.3464 7.3464 7.4030 7.4030 8.0241 8.0241 8.3337 8.3337 k = 0.0800 0.0800-0.0000 ( 2505 PWs) bands (ev): -22.2855 -22.2855 -19.8106 -19.8106 -15.0371 -15.0371 -9.5837 -9.5837 -6.9065 -6.9065 -6.1445 -6.1445 -5.8993 -5.8993 -4.0919 -4.0919 -4.0216 -4.0216 4.6412 4.6412 4.6595 4.6595 5.8338 5.8338 7.3641 7.3641 7.4108 7.4108 8.0253 8.0253 8.2940 8.2940 k = 0.0700 0.0700-0.0000 ( 2503 PWs) bands (ev): -22.2859 -22.2859 -19.8104 -19.8104 -15.0372 -15.0372 -9.5828 -9.5828 -6.9072 -6.9072 -6.1462 -6.1462 -5.9001 -5.9001 -4.0818 -4.0818 -4.0196 -4.0196 4.6423 4.6423 4.6592 4.6592 5.8016 5.8016 7.3805 7.3805 7.4186 7.4186 8.0265 8.0265 8.2581 8.2581 k = 0.0600 0.0600-0.0000 ( 2501 PWs) bands (ev): -22.2862 -22.2862 -19.8103 -19.8103 -15.0372 -15.0372 -9.5820 -9.5820 -6.9080 -6.9080 -6.1478 -6.1478 -5.9008 -5.9008 -4.0733 -4.0733 -4.0173 -4.0173 4.6432 4.6432 4.6589 4.6589 5.7735 5.7735 7.3954 7.3954 7.4263 7.4263 8.0276 8.0276 8.2262 8.2262 k = 0.0500 0.0500-0.0000 ( 2497 PWs) bands (ev): -22.2865 -22.2865 -19.8101 -19.8101 -15.0373 -15.0373 -9.5813 -9.5813 -6.9087 -6.9087 -6.1493 -6.1493 -5.9014 -5.9014 -4.0666 -4.0666 -4.0146 -4.0146 4.6439 4.6439 4.6589 4.6589 5.7495 5.7495 7.4083 7.4083 7.4337 7.4337 8.0286 8.0286 8.1987 8.1987 k = 0.0400 0.0400-0.0000 ( 2495 PWs) bands (ev): -22.2867 -22.2867 -19.8100 -19.8100 -15.0373 -15.0373 -9.5807 -9.5807 -6.9093 -6.9093 -6.1506 -6.1506 -5.9018 -5.9018 -4.0615 -4.0615 -4.0118 -4.0118 4.6443 4.6443 4.6589 4.6589 5.7297 5.7297 7.4188 7.4188 7.4406 7.4406 8.0294 8.0294 8.1756 8.1756 k = 0.0300 0.0300-0.0000 ( 2491 PWs) bands (ev): -22.2869 -22.2869 -19.8099 -19.8099 -15.0373 -15.0373 -9.5802 -9.5802 -6.9098 -6.9098 -6.1516 -6.1516 -5.9022 -5.9022 -4.0578 -4.0578 -4.0091 -4.0091 4.6446 4.6446 4.6589 4.6589 5.7142 5.7142 7.4268 7.4268 7.4467 7.4467 8.0301 8.0301 8.1574 8.1574 k = 0.0200 0.0200-0.0000 ( 2495 PWs) bands (ev): -22.2870 -22.2870 -19.8098 -19.8098 -15.0373 -15.0373 -9.5799 -9.5799 -6.9102 -6.9102 -6.1524 -6.1524 -5.9024 -5.9024 -4.0554 -4.0554 -4.0069 -4.0069 4.6447 4.6447 4.6589 4.6589 5.7031 5.7031 7.4323 7.4323 7.4516 7.4516 8.0306 8.0306 8.1442 8.1442 k = 0.0100 0.0100-0.0000 ( 2495 PWs) bands (ev): -22.2871 -22.2871 -19.8098 -19.8098 -15.0374 -15.0374 -9.5796 -9.5796 -6.9105 -6.9105 -6.1529 -6.1529 -5.9026 -5.9026 -4.0541 -4.0541 -4.0055 -4.0055 4.6447 4.6447 4.6590 4.6590 5.6965 5.6965 7.4356 7.4356 7.4547 7.4547 8.0309 8.0309 8.1362 8.1362 k = 0.0000 0.0000 0.0000 ( 2495 PWs) bands (ev): -22.2871 -22.2871 -19.8098 -19.8098 -15.0374 -15.0374 -9.5796 -9.5796 -6.9105 -6.9105 -6.1530 -6.1530 -5.9026 -5.9026 -4.0536 -4.0536 -4.0050 -4.0050 4.6447 4.6447 4.6590 4.6590 5.6942 5.6942 7.4367 7.4367 7.4558 7.4558 8.0310 8.0310 8.1335 8.1335 k = 0.0000 0.0000 0.0000 ( 2495 PWs) bands (ev): -22.2871 -22.2871 -19.8098 -19.8098 -15.0374 -15.0374 -9.5796 -9.5796 -6.9105 -6.9105 -6.1530 -6.1530 -5.9026 -5.9026 -4.0536 -4.0536 -4.0050 -4.0050 4.6447 4.6447 4.6590 4.6590 5.6942 5.6942 7.4367 7.4367 7.4558 7.4558 8.0310 8.0310 8.1335 8.1335 k = 0.0000 0.0000 0.0141 ( 2495 PWs) bands (ev): -22.2870 -22.2870 -19.8093 -19.8093 -15.0391 -15.0391 -9.5775 -9.5775 -6.9106 -6.9106 -6.1528 -6.1528 -5.9035 -5.9035 -4.0527 -4.0527 -4.0041 -4.0041 4.6326 4.6326 4.6468 4.6468 5.6968 5.6968 7.4500 7.4500 7.4691 7.4691 8.0275 8.0275 8.1348 8.1348 k = 0.0000 0.0000 0.0282 ( 2491 PWs) bands (ev): -22.2868 -22.2868 -19.8079 -19.8079 -15.0443 -15.0443 -9.5713 -9.5713 -6.9108 -6.9108 -6.1520 -6.1520 -5.9060 -5.9060 -4.0500 -4.0500 -4.0016 -4.0016 4.5967 4.5967 4.6111 4.6111 5.7043 5.7043 7.4892 7.4892 7.5083 7.5083 8.0172 8.0172 8.1386 8.1386 k = 0.0000 0.0000 0.0423 ( 2495 PWs) bands (ev): -22.2863 -22.2863 -19.8057 -19.8057 -15.0530 -15.0530 -9.5611 -9.5611 -6.9112 -6.9112 -6.1508 -6.1508 -5.9102 -5.9102 -4.0455 -4.0455 -3.9973 -3.9973 4.5392 4.5392 4.5536 4.5536 5.7168 5.7168 7.5524 7.5524 7.5715 7.5715 8.0000 8.0000 8.1450 8.1450 k = 0.0000 0.0000 0.0564 ( 2495 PWs) bands (ev): -22.2857 -22.2857 -19.8025 -19.8025 -15.0651 -15.0651 -9.5468 -9.5468 -6.9117 -6.9117 -6.1490 -6.1490 -5.9161 -5.9161 -4.0393 -4.0393 -3.9912 -3.9912 4.4626 4.4626 4.4772 4.4772 5.7343 5.7343 7.6368 7.6368 7.6559 7.6559 7.9763 7.9763 8.1539 8.1539 k = 0.0000 0.0000 0.0705 ( 2495 PWs) bands (ev): -22.2849 -22.2849 -19.7985 -19.7985 -15.0804 -15.0804 -9.5287 -9.5287 -6.9123 -6.9123 -6.1468 -6.1468 -5.9235 -5.9235 -4.0312 -4.0312 -3.9835 -3.9835 4.3702 4.3702 4.3849 4.3849 5.7566 5.7566 7.7392 7.7392 7.7585 7.7585 7.9462 7.9462 8.1654 8.1654 k = 0.0000 0.0000 0.0846 ( 2495 PWs) bands (ev): -22.2839 -22.2839 -19.7935 -19.7935 -15.0989 -15.0989 -9.5068 -9.5068 -6.9132 -6.9132 -6.1441 -6.1441 -5.9324 -5.9324 -4.0213 -4.0213 -3.9741 -3.9741 4.2648 4.2648 4.2796 4.2796 5.7837 5.7837 7.8552 7.8552 7.8762 7.8762 7.9115 7.9115 8.1794 8.1794 k = 0.0000 0.0000 0.0987 ( 2503 PWs) bands (ev): -22.2828 -22.2828 -19.7877 -19.7877 -15.1204 -15.1204 -9.4813 -9.4813 -6.9143 -6.9143 -6.1410 -6.1410 -5.9426 -5.9426 -4.0097 -4.0097 -3.9630 -3.9630 4.1491 4.1491 4.1641 4.1641 5.8153 5.8153 7.8660 7.8660 7.9885 7.9885 8.0062 8.0062 8.1959 8.1959 k = 0.0000 0.0000 0.1128 ( 2527 PWs) bands (ev): -22.2815 -22.2815 -19.7811 -19.7811 -15.1449 -15.1449 -9.4524 -9.4524 -6.9156 -6.9156 -6.1374 -6.1374 -5.9542 -5.9542 -3.9964 -3.9964 -3.9503 -3.9503 4.0253 4.0253 4.0405 4.0405 5.8515 5.8515 7.8187 7.8187 8.1279 8.1279 8.1461 8.1461 8.2150 8.2150 k = 0.0000 0.0000 0.1270 ( 2519 PWs) bands (ev): -22.2800 -22.2800 -19.7737 -19.7737 -15.1719 -15.1719 -9.4203 -9.4203 -6.9173 -6.9173 -6.1334 -6.1334 -5.9669 -5.9669 -3.9813 -3.9813 -3.9358 -3.9358 3.8957 3.8957 3.9111 3.9111 5.8920 5.8920 7.7661 7.7661 8.2365 8.2365 8.2758 8.2758 8.2942 8.2942 k = 0.0000 0.0000 0.1411 ( 2519 PWs) bands (ev): -22.2784 -22.2784 -19.7654 -19.7654 -15.2015 -15.2015 -9.3852 -9.3852 -6.9192 -6.9192 -6.1290 -6.1290 -5.9806 -5.9806 -3.9645 -3.9645 -3.9197 -3.9197 3.7616 3.7616 3.7771 3.7771 5.9366 5.9366 7.7088 7.7088 8.2605 8.2605 8.4300 8.4300 8.4486 8.4486 k = 0.0000 0.0000 0.1552 ( 2519 PWs) bands (ev): -22.2767 -22.2767 -19.7564 -19.7564 -15.2333 -15.2333 -9.3473 -9.3473 -6.9215 -6.9215 -6.1243 -6.1243 -5.9952 -5.9952 -3.9460 -3.9460 -3.9020 -3.9020 3.6244 3.6244 3.6400 3.6400 5.9852 5.9852 7.6474 7.6474 8.2869 8.2869 8.5893 8.5893 8.6079 8.6079 k = 0.0000 0.0000 0.1693 ( 2519 PWs) bands (ev): -22.2748 -22.2748 -19.7466 -19.7466 -15.2673 -15.2673 -9.3069 -9.3069 -6.9242 -6.9242 -6.1192 -6.1192 -6.0104 -6.0104 -3.9258 -3.9258 -3.8826 -3.8826 3.4850 3.4850 3.5008 3.5008 6.0375 6.0375 7.5823 7.5823 8.3158 8.3158 8.7523 8.7523 8.7711 8.7711 k = 0.0000 0.0000 0.1834 ( 2507 PWs) bands (ev): -22.2728 -22.2728 -19.7361 -19.7361 -15.3031 -15.3031 -9.2642 -9.2642 -6.9274 -6.9274 -6.1138 -6.1138 -6.0263 -6.0263 -3.9040 -3.9040 -3.8617 -3.8617 3.3443 3.3443 3.3603 3.3603 6.0933 6.0933 7.5141 7.5141 8.3471 8.3471 8.9182 8.9182 8.9370 8.9370 k = 0.0000 0.0000 0.1975 ( 2499 PWs) bands (ev): -22.2707 -22.2707 -19.7249 -19.7249 -15.3406 -15.3406 -9.2196 -9.2196 -6.9311 -6.9311 -6.1081 -6.1081 -6.0425 -6.0425 -3.8806 -3.8806 -3.8393 -3.8393 3.2030 3.2030 3.2192 3.2192 6.1523 6.1523 7.4433 7.4433 8.3807 8.3807 9.0859 9.0859 9.1049 9.1049 k = 0.0000 0.0000 0.2116 ( 2499 PWs) bands (ev): -22.2685 -22.2685 -19.7131 -19.7131 -15.3795 -15.3795 -9.1731 -9.1731 -6.9353 -6.9353 -6.1022 -6.1022 -6.0590 -6.0590 -3.8557 -3.8557 -3.8153 -3.8153 3.0617 3.0617 3.0781 3.0781 6.2142 6.2142 7.3706 7.3706 8.4167 8.4167 9.2548 9.2548 9.2740 9.2740 k = 0.0000 0.0000 0.2257 ( 2491 PWs) bands (ev): -22.2662 -22.2662 -19.7007 -19.7007 -15.4196 -15.4196 -9.1252 -9.1252 -6.9400 -6.9400 -6.0960 -6.0960 -6.0755 -6.0755 -3.8292 -3.8292 -3.7900 -3.7900 2.9210 2.9210 2.9376 2.9376 6.2784 6.2784 7.2968 7.2968 8.4549 8.4549 9.4243 9.4243 9.4435 9.4435 k = 0.0000 0.0000 0.2398 ( 2491 PWs) bands (ev): -22.2639 -22.2639 -19.6878 -19.6878 -15.4607 -15.4607 -9.0761 -9.0761 -6.9454 -6.9454 -6.0919 -6.0919 -6.0897 -6.0897 -3.8013 -3.8013 -3.7632 -3.7632 2.7812 2.7812 2.7981 2.7981 6.3445 6.3445 7.2225 7.2225 8.4954 8.4954 9.5933 9.5933 9.6128 9.6128 k = 0.0000 0.0000 0.2539 ( 2491 PWs) bands (ev): -22.2615 -22.2615 -19.6743 -19.6743 -15.5026 -15.5026 -9.0261 -9.0261 -6.9513 -6.9513 -6.1080 -6.1080 -6.0832 -6.0832 -3.7721 -3.7721 -3.7351 -3.7351 2.6427 2.6427 2.6599 2.6599 6.4115 6.4115 7.1490 7.1490 8.5380 8.5380 9.7614 9.7614 9.7811 9.7811 k = 0.0000 0.0000 0.2680 ( 2487 PWs) bands (ev): -22.2590 -22.2590 -19.6605 -19.6605 -15.5451 -15.5451 -8.9754 -8.9754 -6.9579 -6.9579 -6.1238 -6.1238 -6.0766 -6.0766 -3.7415 -3.7415 -3.7057 -3.7057 2.5060 2.5060 2.5234 2.5234 6.4779 6.4779 7.0783 7.0783 8.5827 8.5827 9.9278 9.9278 9.9477 9.9477 k = 0.0000 0.0000 0.2821 ( 2495 PWs) bands (ev): -22.2565 -22.2565 -19.6462 -19.6462 -15.5879 -15.5879 -8.9243 -8.9243 -6.9651 -6.9651 -6.1391 -6.1391 -6.0699 -6.0699 -3.7097 -3.7097 -3.6752 -3.6752 2.3712 2.3712 2.3889 2.3889 6.5402 6.5402 7.0138 7.0138 8.6295 8.6295 10.0917 10.0917 10.1119 10.1119 k = 0.0000 0.0000 0.2962 ( 2495 PWs) bands (ev): -22.2540 -22.2540 -19.6316 -19.6316 -15.6308 -15.6308 -8.8730 -8.8730 -6.9730 -6.9730 -6.1538 -6.1538 -6.0631 -6.0631 -3.6768 -3.6768 -3.6435 -3.6435 2.2388 2.2388 2.2568 2.2568 6.5914 6.5914 6.9629 6.9629 8.6782 8.6782 10.2476 10.2476 10.2562 10.2562 k = 0.0000 0.0000 0.3103 ( 2471 PWs) bands (ev): -22.2515 -22.2515 -19.6168 -19.6168 -15.6736 -15.6736 -8.8218 -8.8218 -6.9814 -6.9814 -6.1677 -6.1677 -6.0564 -6.0564 -3.6427 -3.6427 -3.6107 -3.6107 2.1090 2.1090 2.1272 2.1272 6.6177 6.6177 6.9398 6.9398 8.7288 8.7288 10.2610 10.2610 10.4082 10.4082 k = 0.0000 0.0000 0.3244 ( 2467 PWs) bands (ev): -22.2490 -22.2490 -19.6017 -19.6017 -15.7161 -15.7161 -8.7710 -8.7710 -6.9903 -6.9903 -6.1809 -6.1809 -6.0497 -6.0497 -3.6079 -3.6079 -3.5772 -3.5772 1.9820 1.9820 2.0006 2.0006 6.6064 6.6064 6.9572 6.9572 8.7811 8.7811 10.2626 10.2626 10.5569 10.5569 k = 0.0000 0.0000 0.3385 ( 2467 PWs) bands (ev): -22.2465 -22.2465 -19.5866 -19.5866 -15.7581 -15.7581 -8.7209 -8.7209 -6.9998 -6.9998 -6.1932 -6.1932 -6.0430 -6.0430 -3.5724 -3.5724 -3.5430 -3.5430 1.8582 1.8582 1.8771 1.8771 6.5647 6.5647 7.0083 7.0083 8.8351 8.8351 10.2555 10.2555 10.6954 10.6954 k = 0.0000 0.0000 0.3526 ( 2467 PWs) bands (ev): -22.2440 -22.2440 -19.5715 -19.5715 -15.7995 -15.7995 -8.6716 -8.6716 -7.0097 -7.0097 -6.2047 -6.2047 -6.0365 -6.0365 -3.5363 -3.5363 -3.5082 -3.5082 1.7377 1.7377 1.7570 1.7570 6.5079 6.5079 7.0779 7.0779 8.8904 8.8904 10.2393 10.2393 10.8175 10.8175 k = 0.0000 0.0000 0.3668 ( 2467 PWs) bands (ev): -22.2416 -22.2416 -19.5564 -19.5564 -15.8400 -15.8400 -8.6234 -8.6234 -7.0199 -7.0199 -6.2152 -6.2152 -6.0301 -6.0301 -3.4997 -3.4997 -3.4729 -3.4729 1.6209 1.6209 1.6406 1.6406 6.4451 6.4451 7.1571 7.1571 8.9471 8.9471 10.2138 10.2138 10.9125 10.9125 k = 0.0000 0.0000 0.3809 ( 2463 PWs) bands (ev): -22.2392 -22.2392 -19.5414 -19.5414 -15.8794 -15.8794 -8.5765 -8.5765 -7.0303 -7.0303 -6.2249 -6.2249 -6.0239 -6.0239 -3.4629 -3.4629 -3.4374 -3.4374 1.5080 1.5080 1.5282 1.5282 6.3807 6.3807 7.2420 7.2420 9.0048 9.0048 10.1791 10.1791 10.9670 10.9670 k = 0.0000 0.0000 0.3950 ( 2455 PWs) bands (ev): -22.2369 -22.2369 -19.5267 -19.5267 -15.9175 -15.9175 -8.5312 -8.5312 -7.0409 -7.0409 -6.2336 -6.2336 -6.0178 -6.0178 -3.4260 -3.4260 -3.4018 -3.4018 1.3995 1.3995 1.4200 1.4200 6.3166 6.3166 7.3306 7.3306 9.0634 9.0634 10.1354 10.1354 10.9789 10.9789 k = 0.0000 0.0000 0.4091 ( 2455 PWs) bands (ev): -22.2347 -22.2347 -19.5123 -19.5123 -15.9542 -15.9542 -8.4877 -8.4877 -7.0515 -7.0515 -6.2415 -6.2415 -6.0120 -6.0120 -3.3894 -3.3894 -3.3664 -3.3664 1.2954 1.2954 1.3164 1.3164 6.2541 6.2541 7.4219 7.4219 9.1225 9.1225 10.0834 10.0834 10.9615 10.9615 k = 0.0000 0.0000 0.4232 ( 2451 PWs) bands (ev): -22.2326 -22.2326 -19.4983 -19.4983 -15.9892 -15.9892 -8.4461 -8.4461 -7.0620 -7.0620 -6.2486 -6.2486 -6.0065 -6.0065 -3.3531 -3.3531 -3.3314 -3.3314 1.1962 1.1962 1.2176 1.2176 6.1940 6.1940 7.5153 7.5153 9.1819 9.1819 10.0235 10.0235 10.9297 10.9297 k = 0.0000 0.0000 0.4373 ( 2447 PWs) bands (ev): -22.2306 -22.2306 -19.4849 -19.4849 -16.0225 -16.0225 -8.4068 -8.4068 -7.0723 -7.0723 -6.2549 -6.2549 -6.0012 -6.0012 -3.3177 -3.3177 -3.2971 -3.2971 1.1022 1.1022 1.1240 1.1240 6.1369 6.1369 7.6105 7.6105 9.2411 9.2411 9.9565 9.9565 10.8921 10.8921 k = 0.0000 0.0000 0.4514 ( 2455 PWs) bands (ev): -22.2287 -22.2287 -19.4721 -19.4721 -16.0538 -16.0538 -8.3699 -8.3699 -7.0823 -7.0823 -6.2605 -6.2605 -5.9963 -5.9963 -3.2833 -3.2833 -3.2639 -3.2639 1.0136 1.0136 1.0359 1.0359 6.0830 6.0830 7.7071 7.7071 9.2997 9.2997 9.8832 9.8832 10.8532 10.8532 k = 0.0000 0.0000 0.4655 ( 2471 PWs) bands (ev): -22.2269 -22.2269 -19.4600 -19.4600 -16.0830 -16.0830 -8.3356 -8.3356 -7.0918 -7.0918 -6.2653 -6.2653 -5.9917 -5.9917 -3.2502 -3.2502 -3.2319 -3.2319 0.9310 0.9310 0.9537 0.9537 6.0328 6.0328 7.8050 7.8050 9.3572 9.3572 9.8044 9.8044 10.8151 10.8151 k = 0.0000 0.0000 0.4796 ( 2471 PWs) bands (ev): -22.2253 -22.2253 -19.4487 -19.4487 -16.1099 -16.1099 -8.3039 -8.3039 -7.1008 -7.1008 -6.2695 -6.2695 -5.9874 -5.9874 -3.2187 -3.2187 -3.2015 -3.2015 0.8547 0.8547 0.8779 0.8779 5.9866 5.9866 7.9040 7.9040 9.4131 9.4131 9.7208 9.7208 10.7793 10.7793 k = 0.0000 0.0000 0.4937 ( 2458 PWs) bands (ev): -22.2238 -22.2238 -19.4383 -19.4383 -16.1344 -16.1344 -8.2751 -8.2751 -7.1091 -7.1091 -6.2731 -6.2731 -5.9836 -5.9836 -3.1893 -3.1893 -3.1731 -3.1731 0.7851 0.7851 0.8087 0.8087 5.9447 5.9447 8.0039 8.0039 9.4665 9.4665 9.6332 9.6332 10.7462 10.7462 k = 0.0000 0.0000 0.5078 ( 2450 PWs) bands (ev): -22.2224 -22.2224 -19.4288 -19.4288 -16.1564 -16.1564 -8.2494 -8.2494 -7.1167 -7.1167 -6.2762 -6.2762 -5.9802 -5.9802 -3.1622 -3.1622 -3.1469 -3.1469 0.7224 0.7224 0.7465 0.7465 5.9072 5.9072 8.1046 8.1046 9.5168 9.5168 9.5422 9.5422 10.7165 10.7165 k = 0.0000 0.0000 0.5219 ( 2458 PWs) bands (ev): -22.2213 -22.2213 -19.4205 -19.4205 -16.1757 -16.1757 -8.2268 -8.2268 -7.1235 -7.1235 -6.2788 -6.2788 -5.9771 -5.9771 -3.1380 -3.1380 -3.1235 -3.1235 0.6671 0.6671 0.6915 0.6915 5.8743 5.8743 8.2057 8.2057 9.4484 9.4484 9.5632 9.5632 10.6904 10.6904 k = 0.0000 0.0000 0.5360 ( 2458 PWs) bands (ev): -22.2203 -22.2203 -19.4133 -19.4133 -16.1922 -16.1922 -8.2075 -8.2075 -7.1293 -7.1293 -6.2809 -6.2809 -5.9746 -5.9746 -3.1167 -3.1167 -3.1029 -3.1029 0.6197 0.6197 0.6444 0.6444 5.8462 5.8462 8.3070 8.3070 9.3527 9.3527 9.6047 9.6047 10.6680 10.6680 k = 0.0000 0.0000 0.5501 ( 2470 PWs) bands (ev): -22.2195 -22.2195 -19.4073 -19.4073 -16.2059 -16.2059 -8.1917 -8.1917 -7.1342 -7.1342 -6.2826 -6.2826 -5.9724 -5.9724 -3.0988 -3.0988 -3.0856 -3.0856 0.5802 0.5802 0.6053 0.6053 5.8230 5.8230 8.4082 8.4082 9.2557 9.2557 9.6403 9.6403 10.6496 10.6496 k = 0.0000 0.0000 0.5642 ( 2470 PWs) bands (ev): -22.2188 -22.2188 -19.4026 -19.4026 -16.2166 -16.2166 -8.1792 -8.1792 -7.1380 -7.1380 -6.2838 -6.2838 -5.9708 -5.9708 -3.0846 -3.0846 -3.0718 -3.0718 0.5493 0.5493 0.5746 0.5746 5.8048 5.8048 8.5083 8.5083 9.1585 9.1585 9.6692 9.6692 10.6352 10.6352 k = 0.0000 0.0000 0.5783 ( 2470 PWs) bands (ev): -22.2183 -22.2183 -19.3992 -19.3992 -16.2243 -16.2243 -8.1703 -8.1703 -7.1408 -7.1408 -6.2847 -6.2847 -5.9696 -5.9696 -3.0742 -3.0742 -3.0618 -3.0618 0.5270 0.5270 0.5525 0.5525 5.7918 5.7918 8.6054 8.6054 9.0634 9.0634 9.6905 9.6905 10.6248 10.6248 k = 0.0000 0.0000 0.5924 ( 2474 PWs) bands (ev): -22.2181 -22.2181 -19.3972 -19.3972 -16.2289 -16.2289 -8.1649 -8.1649 -7.1425 -7.1425 -6.2852 -6.2852 -5.9689 -5.9689 -3.0680 -3.0680 -3.0557 -3.0557 0.5136 0.5136 0.5391 0.5391 5.7840 5.7840 8.6925 8.6925 8.9774 8.9774 9.7036 9.7036 10.6186 10.6186 k = 0.0000 0.0000 0.6066 ( 2470 PWs) bands (ev): -22.2180 -22.2180 -19.3965 -19.3965 -16.2304 -16.2304 -8.1631 -8.1631 -7.1430 -7.1430 -6.2854 -6.2854 -5.9686 -5.9686 -3.0659 -3.0659 -3.0537 -3.0537 0.5091 0.5091 0.5347 0.5347 5.7814 5.7814 8.7374 8.7374 8.9329 8.9329 9.7080 9.7080 10.6165 10.6165 k = 0.0000 0.0000 0.6066 ( 2470 PWs) bands (ev): -22.2180 -22.2180 -19.3965 -19.3965 -16.2304 -16.2304 -8.1631 -8.1631 -7.1430 -7.1430 -6.2854 -6.2854 -5.9686 -5.9686 -3.0659 -3.0659 -3.0537 -3.0537 0.5091 0.5091 0.5347 0.5347 5.7814 5.7814 8.7374 8.7374 8.9329 8.9329 9.7080 9.7080 10.6165 10.6165 k = 0.0000 0.0143 0.6066 ( 2468 PWs) bands (ev): -22.2180 -22.2180 -19.3964 -19.3964 -16.2304 -16.2304 -8.1632 -8.1632 -7.1430 -7.1430 -6.2854 -6.2854 -5.9686 -5.9686 -3.0658 -3.0658 -3.0537 -3.0537 0.5086 0.5086 0.5341 0.5341 5.7813 5.7813 8.7361 8.7361 8.9361 8.9361 9.7104 9.7104 10.6147 10.6147 k = 0.0000 0.0286 0.6066 ( 2464 PWs) bands (ev): -22.2179 -22.2179 -19.3964 -19.3964 -16.2305 -16.2305 -8.1635 -8.1635 -7.1430 -7.1430 -6.2854 -6.2854 -5.9685 -5.9685 -3.0658 -3.0658 -3.0536 -3.0536 0.5069 0.5069 0.5324 0.5324 5.7810 5.7810 8.7322 8.7322 8.9459 8.9459 9.7177 9.7177 10.6088 10.6088 k = 0.0000 0.0429 0.6066 ( 2464 PWs) bands (ev): -22.2178 -22.2178 -19.3964 -19.3964 -16.2306 -16.2306 -8.1640 -8.1640 -7.1430 -7.1430 -6.2853 -6.2853 -5.9683 -5.9683 -3.0659 -3.0659 -3.0537 -3.0537 0.5041 0.5041 0.5296 0.5296 5.7806 5.7806 8.7256 8.7256 8.9622 8.9622 9.7297 9.7297 10.5981 10.5981 k = 0.0000 0.0571 0.6066 ( 2458 PWs) bands (ev): -22.2177 -22.2177 -19.3963 -19.3963 -16.2307 -16.2307 -8.1647 -8.1647 -7.1429 -7.1429 -6.2852 -6.2852 -5.9680 -5.9680 -3.0660 -3.0660 -3.0538 -3.0538 0.5000 0.5000 0.5259 0.5259 5.7800 5.7800 8.7163 8.7163 8.9849 8.9849 9.7464 9.7464 10.5835 10.5835 k = 0.0000 0.0714 0.6066 ( 2458 PWs) bands (ev): -22.2175 -22.2175 -19.3962 -19.3962 -16.2308 -16.2308 -8.1657 -8.1657 -7.1428 -7.1428 -6.2851 -6.2851 -5.9676 -5.9676 -3.0662 -3.0662 -3.0538 -3.0538 0.4946 0.4946 0.5213 0.5213 5.7792 5.7792 8.7044 8.7044 9.0138 9.0138 9.7679 9.7679 10.5666 10.5666 k = 0.0000 0.0857 0.6066 ( 2458 PWs) bands (ev): -22.2174 -22.2174 -19.3961 -19.3961 -16.2309 -16.2309 -8.1668 -8.1668 -7.1428 -7.1428 -6.2849 -6.2849 -5.9672 -5.9672 -3.0665 -3.0665 -3.0538 -3.0538 0.4878 0.4878 0.5161 0.5161 5.7782 5.7782 8.6898 8.6898 9.0489 9.0489 9.7942 9.7942 10.5488 10.5488 k = 0.0000 0.1000 0.6066 ( 2464 PWs) bands (ev): -22.2171 -22.2171 -19.3960 -19.3960 -16.2311 -16.2311 -8.1682 -8.1682 -7.1427 -7.1427 -6.2848 -6.2848 -5.9667 -5.9667 -3.0669 -3.0669 -3.0538 -3.0538 0.4796 0.4796 0.5104 0.5104 5.7771 5.7771 8.6726 8.6726 9.0900 9.0900 9.8251 9.8251 10.5316 10.5316 k = 0.0000 0.1143 0.6066 ( 2476 PWs) bands (ev): -22.2169 -22.2169 -19.3959 -19.3959 -16.2314 -16.2314 -8.1697 -8.1697 -7.1426 -7.1426 -6.2846 -6.2846 -5.9662 -5.9662 -3.0675 -3.0675 -3.0538 -3.0538 0.4699 0.4699 0.5042 0.5042 5.7758 5.7758 8.6527 8.6527 9.1368 9.1368 9.8606 9.8606 10.5160 10.5160 k = 0.0000 0.1286 0.6066 ( 2470 PWs) bands (ev): -22.2166 -22.2166 -19.3958 -19.3958 -16.2316 -16.2316 -8.1713 -8.1713 -7.1424 -7.1424 -6.2843 -6.2843 -5.9655 -5.9655 -3.0680 -3.0680 -3.0535 -3.0535 0.4591 0.4591 0.4977 0.4977 5.7744 5.7744 8.6304 8.6304 9.1892 9.1892 9.9008 9.9008 10.5030 10.5030 k = 0.0000 0.1429 0.6066 ( 2470 PWs) bands (ev): -22.2163 -22.2163 -19.3957 -19.3957 -16.2319 -16.2319 -8.1731 -8.1731 -7.1423 -7.1423 -6.2841 -6.2841 -5.9648 -5.9648 -3.0687 -3.0687 -3.0533 -3.0533 0.4472 0.4472 0.4909 0.4909 5.7728 5.7728 8.6057 8.6057 9.2468 9.2468 9.9456 9.9456 10.4931 10.4931 k = 0.0000 0.1571 0.6066 ( 2466 PWs) bands (ev): -22.2160 -22.2160 -19.3955 -19.3955 -16.2321 -16.2321 -8.1751 -8.1751 -7.1422 -7.1422 -6.2839 -6.2839 -5.9641 -5.9641 -3.0695 -3.0695 -3.0529 -3.0529 0.4342 0.4342 0.4838 0.4838 5.7710 5.7710 8.5789 8.5789 9.3093 9.3093 9.9949 9.9949 10.4867 10.4867 k = 0.0000 0.1714 0.6066 ( 2474 PWs) bands (ev): -22.2157 -22.2157 -19.3953 -19.3953 -16.2325 -16.2325 -8.1772 -8.1772 -7.1420 -7.1420 -6.2836 -6.2836 -5.9633 -5.9633 -3.0705 -3.0705 -3.0525 -3.0525 0.4203 0.4203 0.4764 0.4764 5.7691 5.7691 8.5502 8.5502 9.3763 9.3763 10.0488 10.0488 10.4841 10.4841 k = 0.0000 0.1857 0.6066 ( 2482 PWs) bands (ev): -22.2153 -22.2153 -19.3952 -19.3952 -16.2328 -16.2328 -8.1794 -8.1794 -7.1419 -7.1419 -6.2833 -6.2833 -5.9624 -5.9624 -3.0716 -3.0716 -3.0520 -3.0520 0.4057 0.4057 0.4687 0.4687 5.7671 5.7671 8.5199 8.5199 9.4474 9.4474 10.1073 10.1073 10.4849 10.4849 k = 0.0000 0.2000 0.6066 ( 2482 PWs) bands (ev): -22.2150 -22.2150 -19.3950 -19.3950 -16.2331 -16.2331 -8.1816 -8.1816 -7.1418 -7.1418 -6.2830 -6.2830 -5.9616 -5.9616 -3.0727 -3.0727 -3.0514 -3.0514 0.3906 0.3906 0.4608 0.4608 5.7649 5.7649 8.4883 8.4883 9.5220 9.5220 10.1703 10.1703 10.4832 10.4832 k = 0.0000 0.2143 0.6066 ( 2478 PWs) bands (ev): -22.2146 -22.2146 -19.3948 -19.3948 -16.2334 -16.2334 -8.1839 -8.1839 -7.1416 -7.1416 -6.2827 -6.2827 -5.9606 -5.9606 -3.0739 -3.0739 -3.0508 -3.0508 0.3751 0.3751 0.4528 0.4528 5.7626 5.7626 8.4558 8.4558 9.5996 9.5996 10.2381 10.2381 10.4686 10.4686 k = 0.0000 0.2286 0.6066 ( 2480 PWs) bands (ev): -22.2142 -22.2142 -19.3946 -19.3946 -16.2338 -16.2338 -8.1863 -8.1863 -7.1415 -7.1415 -6.2824 -6.2824 -5.9597 -5.9597 -3.0751 -3.0751 -3.0502 -3.0502 0.3594 0.3594 0.4447 0.4447 5.7602 5.7602 8.4228 8.4228 9.6794 9.6794 10.3104 10.3104 10.4520 10.4520 k = 0.0000 0.2429 0.6066 ( 2480 PWs) bands (ev): -22.2138 -22.2138 -19.3944 -19.3944 -16.2341 -16.2341 -8.1886 -8.1886 -7.1413 -7.1413 -6.2821 -6.2821 -5.9587 -5.9587 -3.0763 -3.0763 -3.0495 -3.0495 0.3435 0.3435 0.4365 0.4365 5.7578 5.7578 8.3895 8.3895 9.7607 9.7607 10.3868 10.3868 10.4352 10.4352 k = 0.0000 0.2571 0.6066 ( 2476 PWs) bands (ev): -22.2134 -22.2134 -19.3942 -19.3942 -16.2345 -16.2345 -8.1910 -8.1910 -7.1412 -7.1412 -6.2818 -6.2818 -5.9577 -5.9577 -3.0775 -3.0775 -3.0488 -3.0488 0.3276 0.3276 0.4284 0.4284 5.7553 5.7553 8.3564 8.3564 9.8428 9.8428 10.4177 10.4177 10.4662 10.4662 k = 0.0000 0.2714 0.6066 ( 2476 PWs) bands (ev): -22.2130 -22.2130 -19.3940 -19.3940 -16.2348 -16.2348 -8.1934 -8.1934 -7.1410 -7.1410 -6.2814 -6.2814 -5.9567 -5.9567 -3.0788 -3.0788 -3.0480 -3.0480 0.3119 0.3119 0.4203 0.4203 5.7527 5.7527 8.3236 8.3236 9.9247 9.9247 10.4011 10.4011 10.5354 10.5354 k = 0.0000 0.2857 0.6066 ( 2486 PWs) bands (ev): -22.2126 -22.2126 -19.3938 -19.3938 -16.2352 -16.2352 -8.1958 -8.1958 -7.1409 -7.1409 -6.2811 -6.2811 -5.9557 -5.9557 -3.0801 -3.0801 -3.0473 -3.0473 0.2963 0.2963 0.4123 0.4123 5.7501 5.7501 8.2917 8.2917 10.0056 10.0056 10.3846 10.3846 10.5744 10.5744 k = 0.0000 0.3000 0.6066 ( 2486 PWs) bands (ev): -22.2123 -22.2123 -19.3937 -19.3937 -16.2355 -16.2355 -8.1981 -8.1981 -7.1408 -7.1408 -6.2808 -6.2808 -5.9547 -5.9547 -3.0813 -3.0813 -3.0466 -3.0466 0.2812 0.2812 0.4045 0.4045 5.7475 5.7475 8.2607 8.2607 10.0848 10.0848 10.3686 10.3686 10.6018 10.6018 k = 0.0000 0.3143 0.6066 ( 2474 PWs) bands (ev): -22.2119 -22.2119 -19.3935 -19.3935 -16.2358 -16.2358 -8.2002 -8.2002 -7.1407 -7.1407 -6.2805 -6.2805 -5.9538 -5.9538 -3.0824 -3.0824 -3.0459 -3.0459 0.2667 0.2667 0.3970 0.3970 5.7449 5.7449 8.2309 8.2309 10.1615 10.1615 10.3532 10.3532 10.6275 10.6275 k = 0.0000 0.3286 0.6066 ( 2474 PWs) bands (ev): -22.2115 -22.2115 -19.3933 -19.3933 -16.2361 -16.2361 -8.2024 -8.2024 -7.1406 -7.1406 -6.2802 -6.2802 -5.9528 -5.9528 -3.0836 -3.0836 -3.0452 -3.0452 0.2527 0.2527 0.3897 0.3897 5.7424 5.7424 8.2026 8.2026 10.2348 10.2348 10.3386 10.3386 10.6528 10.6528 k = 0.0000 0.3429 0.6066 ( 2478 PWs) bands (ev): -22.2112 -22.2112 -19.3931 -19.3931 -16.2364 -16.2364 -8.2045 -8.2045 -7.1404 -7.1404 -6.2799 -6.2799 -5.9519 -5.9519 -3.0847 -3.0847 -3.0446 -3.0446 0.2395 0.2395 0.3828 0.3828 5.7399 5.7399 8.1760 8.1760 10.3024 10.3024 10.3268 10.3268 10.6777 10.6777 k = 0.0000 0.3571 0.6066 ( 2486 PWs) bands (ev): -22.2109 -22.2109 -19.3930 -19.3930 -16.2367 -16.2367 -8.2064 -8.2064 -7.1404 -7.1404 -6.2797 -6.2797 -5.9511 -5.9511 -3.0858 -3.0858 -3.0440 -3.0440 0.2271 0.2271 0.3763 0.3763 5.7376 5.7376 8.1512 8.1512 10.3097 10.3097 10.3720 10.3720 10.7021 10.7021 k = 0.0000 0.3714 0.6066 ( 2494 PWs) bands (ev): -22.2106 -22.2106 -19.3928 -19.3928 -16.2370 -16.2370 -8.2083 -8.2083 -7.1403 -7.1403 -6.2794 -6.2794 -5.9503 -5.9503 -3.0868 -3.0868 -3.0434 -3.0434 0.2156 0.2156 0.3703 0.3703 5.7354 5.7354 8.1284 8.1284 10.2980 10.2980 10.4325 10.4325 10.7255 10.7255 k = 0.0000 0.3857 0.6066 ( 2490 PWs) bands (ev): -22.2103 -22.2103 -19.3927 -19.3927 -16.2372 -16.2372 -8.2099 -8.2099 -7.1402 -7.1402 -6.2792 -6.2792 -5.9495 -5.9495 -3.0876 -3.0876 -3.0429 -3.0429 0.2051 0.2051 0.3648 0.3648 5.7333 5.7333 8.1077 8.1077 10.2870 10.2870 10.4883 10.4883 10.7477 10.7477 k = 0.0000 0.4000 0.6066 ( 2490 PWs) bands (ev): -22.2101 -22.2101 -19.3926 -19.3926 -16.2375 -16.2375 -8.2114 -8.2114 -7.1401 -7.1401 -6.2790 -6.2790 -5.9488 -5.9488 -3.0884 -3.0884 -3.0424 -3.0424 0.1957 0.1957 0.3598 0.3598 5.7314 5.7314 8.0892 8.0892 10.2770 10.2770 10.5388 10.5388 10.7682 10.7682 k = 0.0000 0.4143 0.6066 ( 2490 PWs) bands (ev): -22.2099 -22.2099 -19.3925 -19.3925 -16.2376 -16.2376 -8.2127 -8.2127 -7.1401 -7.1401 -6.2788 -6.2788 -5.9482 -5.9482 -3.0891 -3.0891 -3.0419 -3.0419 0.1874 0.1874 0.3554 0.3554 5.7297 5.7297 8.0730 8.0730 10.2682 10.2682 10.5835 10.5835 10.7867 10.7867 k = 0.0000 0.4286 0.6066 ( 2486 PWs) bands (ev): -22.2097 -22.2097 -19.3924 -19.3924 -16.2378 -16.2378 -8.2138 -8.2138 -7.1400 -7.1400 -6.2787 -6.2787 -5.9477 -5.9477 -3.0896 -3.0896 -3.0416 -3.0416 0.1803 0.1803 0.3516 0.3516 5.7282 5.7282 8.0591 8.0591 10.2606 10.2606 10.6220 10.6220 10.8029 10.8029 k = 0.0000 0.4429 0.6066 ( 2478 PWs) bands (ev): -22.2095 -22.2095 -19.3923 -19.3923 -16.2379 -16.2379 -8.2148 -8.2148 -7.1400 -7.1400 -6.2785 -6.2785 -5.9473 -5.9473 -3.0900 -3.0900 -3.0413 -3.0413 0.1745 0.1745 0.3485 0.3485 5.7270 5.7270 8.0477 8.0477 10.2544 10.2544 10.6541 10.6541 10.8165 10.8165 k = 0.0000 0.4571 0.6066 ( 2476 PWs) bands (ev): -22.2094 -22.2094 -19.3922 -19.3922 -16.2380 -16.2380 -8.2155 -8.2155 -7.1399 -7.1399 -6.2784 -6.2784 -5.9470 -5.9470 -3.0904 -3.0904 -3.0410 -3.0410 0.1699 0.1699 0.3461 0.3461 5.7260 5.7260 8.0388 8.0388 10.2495 10.2495 10.6793 10.6793 10.8274 10.8274 k = 0.0000 0.4714 0.6066 ( 2472 PWs) bands (ev): -22.2093 -22.2093 -19.3922 -19.3922 -16.2381 -16.2381 -8.2160 -8.2160 -7.1399 -7.1399 -6.2784 -6.2784 -5.9467 -5.9467 -3.0907 -3.0907 -3.0409 -3.0409 0.1666 0.1666 0.3443 0.3443 5.7253 5.7253 8.0325 8.0325 10.2459 10.2459 10.6976 10.6976 10.8352 10.8352 k = 0.0000 0.4857 0.6066 ( 2476 PWs) bands (ev): -22.2093 -22.2093 -19.3922 -19.3922 -16.2381 -16.2381 -8.2163 -8.2163 -7.1399 -7.1399 -6.2783 -6.2783 -5.9466 -5.9466 -3.0909 -3.0909 -3.0408 -3.0408 0.1645 0.1645 0.3432 0.3432 5.7249 5.7249 8.0286 8.0286 10.2438 10.2438 10.7086 10.7086 10.8400 10.8400 k = 0.0000 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2092 -22.2092 -19.3922 -19.3922 -16.2382 -16.2382 -8.2164 -8.2164 -7.1399 -7.1399 -6.2783 -6.2783 -5.9465 -5.9465 -3.0909 -3.0909 -3.0407 -3.0407 0.1639 0.1639 0.3429 0.3429 5.7247 5.7247 8.0273 8.0273 10.2431 10.2431 10.7123 10.7123 10.8416 10.8416 k = 0.0000 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2092 -22.2092 -19.3922 -19.3922 -16.2382 -16.2382 -8.2164 -8.2164 -7.1399 -7.1399 -6.2783 -6.2783 -5.9465 -5.9465 -3.0909 -3.0909 -3.0407 -3.0407 0.1639 0.1639 0.3429 0.3429 5.7247 5.7247 8.0273 8.0273 10.2431 10.2431 10.7123 10.7123 10.8416 10.8416 k = 0.0143 0.5000 0.6066 ( 2472 PWs) bands (ev): -22.2092 -22.2092 -19.3922 -19.3922 -16.2381 -16.2381 -8.2163 -8.2163 -7.1399 -7.1399 -6.2785 -6.2785 -5.9469 -5.9469 -3.0911 -3.0911 -3.0410 -3.0410 0.1645 0.1645 0.3431 0.3431 5.7250 5.7250 8.0289 8.0289 10.2349 10.2349 10.7149 10.7149 10.8496 10.8496 k = 0.0286 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2092 -22.2092 -19.3921 -19.3921 -16.2381 -16.2381 -8.2160 -8.2160 -7.1400 -7.1400 -6.2791 -6.2791 -5.9481 -5.9481 -3.0916 -3.0916 -3.0418 -3.0418 0.1664 0.1664 0.3439 0.3439 5.7259 5.7259 8.0334 8.0334 10.2117 10.2117 10.7227 10.7227 10.8725 10.8725 k = 0.0429 0.5000 0.6066 ( 2484 PWs) bands (ev): -22.2091 -22.2091 -19.3921 -19.3921 -16.2381 -16.2381 -8.2155 -8.2155 -7.1402 -7.1402 -6.2802 -6.2802 -5.9500 -5.9500 -3.0924 -3.0924 -3.0431 -3.0431 0.1695 0.1695 0.3451 0.3451 5.7274 5.7274 8.0410 8.0410 10.1765 10.1765 10.7359 10.7359 10.9071 10.9071 k = 0.0571 0.5000 0.6066 ( 2484 PWs) bands (ev): -22.2090 -22.2090 -19.3921 -19.3921 -16.2379 -16.2379 -8.2147 -8.2147 -7.1404 -7.1404 -6.2816 -6.2816 -5.9527 -5.9527 -3.0935 -3.0935 -3.0450 -3.0450 0.1739 0.1739 0.3468 0.3468 5.7294 5.7294 8.0516 8.0516 10.1327 10.1327 10.7543 10.7543 10.9500 10.9500 k = 0.0714 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2089 -22.2089 -19.3920 -19.3920 -16.2378 -16.2378 -8.2137 -8.2137 -7.1407 -7.1407 -6.2834 -6.2834 -5.9560 -5.9560 -3.0949 -3.0949 -3.0474 -3.0474 0.1795 0.1795 0.3490 0.3490 5.7320 5.7320 8.0651 8.0651 10.0830 10.0830 10.7780 10.7780 10.9984 10.9984 k = 0.0857 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2088 -22.2088 -19.3919 -19.3919 -16.2376 -16.2376 -8.2125 -8.2125 -7.1410 -7.1410 -6.2856 -6.2856 -5.9601 -5.9601 -3.0967 -3.0967 -3.0502 -3.0502 0.1861 0.1861 0.3517 0.3517 5.7350 5.7350 8.0816 8.0816 10.0297 10.0297 10.8070 10.8070 11.0501 11.0501 k = 0.1000 0.5000 0.6066 ( 2480 PWs) bands (ev): -22.2086 -22.2086 -19.3918 -19.3918 -16.2374 -16.2374 -8.2112 -8.2112 -7.1414 -7.1414 -6.2881 -6.2881 -5.9648 -5.9648 -3.0987 -3.0987 -3.0535 -3.0535 0.1938 0.1938 0.3548 0.3548 5.7385 5.7385 8.1010 8.1010 9.9741 9.9741 10.8412 10.8412 11.1035 11.1035 k = 0.1143 0.5000 0.6066 ( 2484 PWs) bands (ev): -22.2084 -22.2084 -19.3917 -19.3917 -16.2372 -16.2372 -8.2096 -8.2096 -7.1419 -7.1419 -6.2909 -6.2909 -5.9702 -5.9702 -3.1011 -3.1011 -3.0573 -3.0573 0.2025 0.2025 0.3582 0.3582 5.7425 5.7425 8.1231 8.1231 9.9174 9.9174 10.8807 10.8807 11.1577 11.1577 k = 0.1286 0.5000 0.6066 ( 2488 PWs) bands (ev): -22.2082 -22.2082 -19.3916 -19.3916 -16.2369 -16.2369 -8.2079 -8.2079 -7.1425 -7.1425 -6.2940 -6.2940 -5.9761 -5.9761 -3.1037 -3.1037 -3.0614 -3.0614 0.2121 0.2121 0.3621 0.3621 5.7468 5.7468 8.1480 8.1480 9.8603 9.8603 10.9254 10.9254 11.2117 11.2117 k = 0.1429 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2080 -22.2080 -19.3915 -19.3915 -16.2366 -16.2366 -8.2060 -8.2060 -7.1431 -7.1431 -6.2973 -6.2973 -5.9825 -5.9825 -3.1065 -3.1065 -3.0659 -3.0659 0.2226 0.2226 0.3663 0.3663 5.7515 5.7515 8.1755 8.1755 9.8033 9.8033 10.9753 10.9753 11.2651 11.2651 k = 0.1571 0.5000 0.6066 ( 2488 PWs) bands (ev): -22.2077 -22.2077 -19.3913 -19.3913 -16.2363 -16.2363 -8.2039 -8.2039 -7.1438 -7.1438 -6.3009 -6.3009 -5.9894 -5.9894 -3.1094 -3.1094 -3.0706 -3.0706 0.2339 0.2339 0.3709 0.3709 5.7564 5.7564 8.2055 8.2055 9.7470 9.7470 11.0304 11.0304 11.3174 11.3174 k = 0.1714 0.5000 0.6066 ( 2488 PWs) bands (ev): -22.2075 -22.2075 -19.3912 -19.3912 -16.2360 -16.2360 -8.2017 -8.2017 -7.1446 -7.1446 -6.3046 -6.3046 -5.9967 -5.9967 -3.1127 -3.1127 -3.0757 -3.0757 0.2458 0.2458 0.3757 0.3757 5.7616 5.7616 8.2379 8.2379 9.6917 9.6917 11.0905 11.0905 11.3682 11.3682 k = 0.1857 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2072 -22.2072 -19.3910 -19.3910 -16.2357 -16.2357 -8.1994 -8.1994 -7.1455 -7.1455 -6.3085 -6.3085 -6.0043 -6.0043 -3.1160 -3.1160 -3.0812 -3.0812 0.2582 0.2582 0.3807 0.3807 5.7669 5.7669 8.2725 8.2725 9.6376 9.6376 11.1557 11.1557 11.4172 11.4172 k = 0.2000 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2069 -22.2069 -19.3909 -19.3909 -16.2353 -16.2353 -8.1969 -8.1969 -7.1465 -7.1465 -6.3125 -6.3125 -6.0122 -6.0122 -3.1197 -3.1197 -3.0867 -3.0867 0.2711 0.2711 0.3859 0.3859 5.7724 5.7724 8.3092 8.3092 9.5849 9.5849 11.2258 11.2258 11.4644 11.4644 k = 0.2143 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2067 -22.2067 -19.3907 -19.3907 -16.2350 -16.2350 -8.1944 -8.1944 -7.1475 -7.1475 -6.3165 -6.3165 -6.0203 -6.0203 -3.1233 -3.1233 -3.0923 -3.0923 0.2843 0.2843 0.3913 0.3913 5.7779 5.7779 8.3477 8.3477 9.5339 9.5339 11.3007 11.3007 11.5095 11.5095 k = 0.2286 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2064 -22.2064 -19.3906 -19.3906 -16.2346 -16.2346 -8.1918 -8.1918 -7.1486 -7.1486 -6.3206 -6.3206 -6.0285 -6.0285 -3.1270 -3.1270 -3.0980 -3.0980 0.2978 0.2978 0.3968 0.3968 5.7834 5.7834 8.3879 8.3879 9.4847 9.4847 11.3802 11.3802 11.5526 11.5526 k = 0.2429 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2061 -22.2061 -19.3904 -19.3904 -16.2342 -16.2342 -8.1891 -8.1891 -7.1498 -7.1498 -6.3247 -6.3247 -6.0369 -6.0369 -3.1308 -3.1308 -3.1038 -3.1038 0.3113 0.3113 0.4024 0.4024 5.7890 5.7890 8.4295 8.4295 9.4375 9.4375 11.4636 11.4636 11.5940 11.5940 k = 0.2571 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2058 -22.2058 -19.3902 -19.3902 -16.2338 -16.2338 -8.1864 -8.1864 -7.1510 -7.1510 -6.3287 -6.3287 -6.0452 -6.0452 -3.1347 -3.1347 -3.1096 -3.1096 0.3249 0.3249 0.4081 0.4081 5.7944 5.7944 8.4722 8.4722 9.3923 9.3923 11.5489 11.5489 11.6353 11.6353 k = 0.2714 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2055 -22.2055 -19.3900 -19.3900 -16.2334 -16.2334 -8.1837 -8.1837 -7.1523 -7.1523 -6.3327 -6.3327 -6.0535 -6.0535 -3.1385 -3.1385 -3.1154 -3.1154 0.3383 0.3383 0.4136 0.4136 5.7997 5.7997 8.5158 8.5158 9.3493 9.3493 11.6262 11.6262 11.6854 11.6854 k = 0.2857 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2052 -22.2052 -19.3899 -19.3899 -16.2331 -16.2331 -8.1810 -8.1810 -7.1536 -7.1536 -6.3365 -6.3365 -6.0616 -6.0616 -3.1424 -3.1424 -3.1210 -3.1210 0.3515 0.3515 0.4192 0.4192 5.8049 5.8049 8.5598 8.5598 9.3086 9.3086 11.6725 11.6725 11.7559 11.7559 k = 0.3000 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2049 -22.2049 -19.3897 -19.3897 -16.2327 -16.2327 -8.1784 -8.1784 -7.1550 -7.1550 -6.3402 -6.3402 -6.0696 -6.0696 -3.1461 -3.1461 -3.1264 -3.1264 0.3644 0.3644 0.4247 0.4247 5.8099 5.8099 8.6041 8.6041 9.2702 9.2702 11.6895 11.6895 11.7558 11.7558 k = 0.3143 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2046 -22.2046 -19.3895 -19.3895 -16.2324 -16.2324 -8.1758 -8.1758 -7.1564 -7.1564 -6.3437 -6.3437 -6.0773 -6.0773 -3.1498 -3.1498 -3.1317 -3.1317 0.3768 0.3768 0.4301 0.4301 5.8146 5.8146 8.6481 8.6481 9.2342 9.2342 11.6788 11.6788 11.7683 11.7683 k = 0.3286 0.5000 0.6066 ( 2500 PWs) bands (ev): -22.2043 -22.2043 -19.3894 -19.3894 -16.2320 -16.2320 -8.1733 -8.1733 -7.1577 -7.1577 -6.3471 -6.3471 -6.0847 -6.0847 -3.1535 -3.1535 -3.1367 -3.1367 0.3886 0.3886 0.4353 0.4353 5.8191 5.8191 8.6915 8.6915 9.2006 9.2006 11.6566 11.6566 11.7898 11.7898 k = 0.3429 0.5000 0.6066 ( 2504 PWs) bands (ev): -22.2041 -22.2041 -19.3893 -19.3893 -16.2317 -16.2317 -8.1709 -8.1709 -7.1591 -7.1591 -6.3503 -6.3503 -6.0918 -6.0918 -3.1570 -3.1570 -3.1414 -3.1414 0.3998 0.3998 0.4403 0.4403 5.8234 5.8234 8.7339 8.7339 9.1696 9.1696 11.6323 11.6323 11.8119 11.8119 k = 0.3571 0.5000 0.6066 ( 2508 PWs) bands (ev): -22.2038 -22.2038 -19.3891 -19.3891 -16.2314 -16.2314 -8.1686 -8.1686 -7.1604 -7.1604 -6.3532 -6.3532 -6.0984 -6.0984 -3.1603 -3.1603 -3.1458 -3.1458 0.4102 0.4102 0.4452 0.4452 5.8273 5.8273 8.7748 8.7748 9.1412 9.1412 11.6085 11.6085 11.8327 11.8327 k = 0.3714 0.5000 0.6066 ( 2508 PWs) bands (ev): -22.2036 -22.2036 -19.3890 -19.3890 -16.2311 -16.2311 -8.1665 -8.1665 -7.1616 -7.1616 -6.3559 -6.3559 -6.1046 -6.1046 -3.1635 -3.1635 -3.1498 -3.1498 0.4197 0.4197 0.4499 0.4499 5.8309 5.8309 8.8137 8.8137 9.1153 9.1153 11.5860 11.5860 11.8517 11.8517 k = 0.3857 0.5000 0.6066 ( 2508 PWs) bands (ev): -22.2034 -22.2034 -19.3889 -19.3889 -16.2308 -16.2308 -8.1645 -8.1645 -7.1628 -7.1628 -6.3583 -6.3583 -6.1102 -6.1102 -3.1665 -3.1665 -3.1534 -3.1534 0.4282 0.4282 0.4544 0.4544 5.8342 5.8342 8.8502 8.8502 9.0921 9.0921 11.5652 11.5652 11.8688 11.8688 k = 0.4000 0.5000 0.6066 ( 2500 PWs) bands (ev): -22.2032 -22.2032 -19.3888 -19.3888 -16.2306 -16.2306 -8.1627 -8.1627 -7.1639 -7.1639 -6.3605 -6.3605 -6.1153 -6.1153 -3.1692 -3.1692 -3.1566 -3.1566 0.4357 0.4357 0.4587 0.4587 5.8371 5.8371 8.8838 8.8838 9.0716 9.0716 11.5464 11.5464 11.8838 11.8838 k = 0.4143 0.5000 0.6066 ( 2500 PWs) bands (ev): -22.2031 -22.2031 -19.3887 -19.3887 -16.2304 -16.2304 -8.1611 -8.1611 -7.1649 -7.1649 -6.3624 -6.3624 -6.1198 -6.1198 -3.1717 -3.1717 -3.1595 -3.1595 0.4419 0.4419 0.4627 0.4627 5.8397 5.8397 8.9141 8.9141 9.0537 9.0537 11.5298 11.5298 11.8969 11.8969 k = 0.4286 0.5000 0.6066 ( 2500 PWs) bands (ev): -22.2029 -22.2029 -19.3886 -19.3886 -16.2302 -16.2302 -8.1597 -8.1597 -7.1658 -7.1658 -6.3640 -6.3640 -6.1236 -6.1236 -3.1738 -3.1738 -3.1618 -3.1618 0.4470 0.4470 0.4665 0.4665 5.8418 5.8418 8.9405 8.9405 9.0386 9.0386 11.5155 11.5155 11.9078 11.9078 k = 0.4429 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2028 -22.2028 -19.3885 -19.3885 -16.2301 -16.2301 -8.1586 -8.1586 -7.1665 -7.1665 -6.3653 -6.3653 -6.1268 -6.1268 -3.1756 -3.1756 -3.1638 -3.1638 0.4510 0.4510 0.4699 0.4699 5.8436 5.8436 8.9628 8.9628 9.0262 9.0262 11.5037 11.5037 11.9168 11.9168 k = 0.4571 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2027 -22.2027 -19.3885 -19.3885 -16.2299 -16.2299 -8.1576 -8.1576 -7.1671 -7.1671 -6.3664 -6.3664 -6.1293 -6.1293 -3.1770 -3.1770 -3.1653 -3.1653 0.4540 0.4540 0.4727 0.4727 5.8451 5.8451 8.9804 8.9804 9.0167 9.0167 11.4944 11.4944 11.9238 11.9238 k = 0.4714 0.5000 0.6066 ( 2492 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1570 -8.1570 -7.1675 -7.1675 -6.3671 -6.3671 -6.1311 -6.1311 -3.1781 -3.1781 -3.1663 -3.1663 0.4561 0.4561 0.4748 0.4748 5.8461 5.8461 8.9930 8.9930 9.0101 9.0101 11.4878 11.4878 11.9288 11.9288 k = 0.4857 0.5000 0.6066 ( 2496 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1566 -8.1566 -7.1677 -7.1677 -6.3676 -6.3676 -6.1322 -6.1322 -3.1787 -3.1787 -3.1669 -3.1669 0.4572 0.4572 0.4761 0.4761 5.8467 5.8467 8.9997 8.9997 9.0070 9.0070 11.4837 11.4837 11.9318 11.9318 k = 0.5000 0.5000 0.6066 ( 2480 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1565 -8.1565 -7.1678 -7.1678 -6.3677 -6.3677 -6.1326 -6.1326 -3.1787 -3.1787 -3.1670 -3.1670 0.4576 0.4576 0.4766 0.4766 5.8469 5.8469 9.0010 9.0010 9.0070 9.0070 11.4824 11.4824 11.9328 11.9328 k = 0.5000 0.5000 0.6066 ( 2480 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1565 -8.1565 -7.1678 -7.1678 -6.3677 -6.3677 -6.1326 -6.1326 -3.1787 -3.1787 -3.1670 -3.1670 0.4576 0.4576 0.4766 0.4766 5.8469 5.8469 9.0010 9.0010 9.0070 9.0070 11.4824 11.4824 11.9328 11.9328 k = 0.4900 0.4900 0.6066 ( 2492 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1566 -8.1566 -7.1677 -7.1677 -6.3676 -6.3676 -6.1322 -6.1322 -3.1787 -3.1787 -3.1669 -3.1669 0.4572 0.4572 0.4761 0.4761 5.8467 5.8467 9.0001 9.0001 9.0067 9.0067 11.4837 11.4837 11.9318 11.9318 k = 0.4800 0.4800 0.6066 ( 2496 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2299 -16.2299 -8.1570 -8.1570 -7.1675 -7.1675 -6.3671 -6.3671 -6.1311 -6.1311 -3.1781 -3.1781 -3.1663 -3.1663 0.4559 0.4559 0.4750 0.4750 5.8461 5.8461 8.9956 8.9956 9.0076 9.0076 11.4875 11.4875 11.9288 11.9288 k = 0.4700 0.4700 0.6066 ( 2492 PWs) bands (ev): -22.2027 -22.2027 -19.3885 -19.3885 -16.2299 -16.2299 -8.1576 -8.1576 -7.1671 -7.1671 -6.3664 -6.3664 -6.1294 -6.1294 -3.1771 -3.1771 -3.1652 -3.1652 0.4535 0.4535 0.4734 0.4734 5.8451 5.8451 8.9867 8.9867 9.0106 9.0106 11.4935 11.4935 11.9239 11.9239 k = 0.4600 0.4600 0.6066 ( 2496 PWs) bands (ev): -22.2028 -22.2028 -19.3885 -19.3885 -16.2301 -16.2301 -8.1585 -8.1585 -7.1665 -7.1665 -6.3654 -6.3654 -6.1269 -6.1269 -3.1758 -3.1758 -3.1637 -3.1637 0.4495 0.4495 0.4719 0.4719 5.8437 5.8437 8.9741 8.9741 9.0153 9.0153 11.5009 11.5009 11.9171 11.9171 k = 0.4500 0.4500 0.6066 ( 2496 PWs) bands (ev): -22.2029 -22.2029 -19.3886 -19.3886 -16.2302 -16.2302 -8.1596 -8.1596 -7.1658 -7.1658 -6.3641 -6.3641 -6.1238 -6.1238 -3.1743 -3.1743 -3.1616 -3.1616 0.4437 0.4437 0.4707 0.4707 5.8420 5.8420 8.9582 8.9582 9.0215 9.0215 11.5090 11.5090 11.9082 11.9082 k = 0.4400 0.4400 0.6066 ( 2500 PWs) bands (ev): -22.2031 -22.2031 -19.3887 -19.3887 -16.2304 -16.2304 -8.1609 -8.1609 -7.1650 -7.1650 -6.3626 -6.3626 -6.1200 -6.1200 -3.1725 -3.1725 -3.1590 -3.1590 0.4362 0.4362 0.4699 0.4699 5.8399 5.8399 8.9395 8.9395 9.0291 9.0291 11.5165 11.5165 11.8973 11.8973 k = 0.4300 0.4300 0.6066 ( 2508 PWs) bands (ev): -22.2032 -22.2032 -19.3888 -19.3888 -16.2306 -16.2306 -8.1624 -8.1624 -7.1641 -7.1641 -6.3609 -6.3609 -6.1156 -6.1156 -3.1706 -3.1706 -3.1558 -3.1558 0.4272 0.4272 0.4694 0.4694 5.8375 5.8375 8.9183 8.9183 9.0382 9.0382 11.5220 11.5220 11.8844 11.8844 k = 0.4200 0.4200 0.6066 ( 2508 PWs) bands (ev): -22.2034 -22.2034 -19.3889 -19.3889 -16.2308 -16.2308 -8.1640 -8.1640 -7.1630 -7.1630 -6.3589 -6.3589 -6.1106 -6.1106 -3.1685 -3.1685 -3.1521 -3.1521 0.4170 0.4170 0.4692 0.4692 5.8348 5.8348 8.8949 8.8949 9.0487 9.0487 11.5236 11.5236 11.8695 11.8695 k = 0.4100 0.4100 0.6066 ( 2502 PWs) bands (ev): -22.2036 -22.2036 -19.3890 -19.3890 -16.2310 -16.2310 -8.1657 -8.1657 -7.1620 -7.1620 -6.3567 -6.3567 -6.1051 -6.1051 -3.1664 -3.1664 -3.1479 -3.1479 0.4058 0.4058 0.4692 0.4692 5.8318 5.8318 8.8700 8.8700 9.0607 9.0607 11.5194 11.5194 11.8527 11.8527 k = 0.4000 0.4000 0.6066 ( 2506 PWs) bands (ev): -22.2039 -22.2039 -19.3891 -19.3891 -16.2313 -16.2313 -8.1676 -8.1676 -7.1608 -7.1608 -6.3544 -6.3544 -6.0990 -6.0990 -3.1641 -3.1641 -3.1433 -3.1433 0.3938 0.3938 0.4693 0.4693 5.8286 5.8286 8.8437 8.8437 9.0742 9.0742 11.5075 11.5075 11.8340 11.8340 k = 0.3900 0.3900 0.6066 ( 2506 PWs) bands (ev): -22.2041 -22.2041 -19.3893 -19.3893 -16.2315 -16.2315 -8.1695 -8.1695 -7.1596 -7.1596 -6.3519 -6.3519 -6.0925 -6.0925 -3.1617 -3.1617 -3.1383 -3.1383 0.3813 0.3813 0.4695 0.4695 5.8251 5.8251 8.8167 8.8167 9.0892 9.0892 11.4863 11.4864 11.8134 11.8134 k = 0.3800 0.3800 0.6066 ( 2506 PWs) bands (ev): -22.2044 -22.2044 -19.3894 -19.3894 -16.2318 -16.2318 -8.1715 -8.1715 -7.1584 -7.1584 -6.3492 -6.3492 -6.0857 -6.0857 -3.1592 -3.1592 -3.1331 -3.1331 0.3685 0.3685 0.4698 0.4698 5.8215 5.8215 8.7892 8.7892 9.1057 9.1057 11.4549 11.4549 11.7909 11.7909 k = 0.3700 0.3700 0.6066 ( 2502 PWs) bands (ev): -22.2047 -22.2047 -19.3896 -19.3896 -16.2321 -16.2321 -8.1734 -8.1734 -7.1572 -7.1572 -6.3465 -6.3465 -6.0785 -6.0785 -3.1565 -3.1565 -3.1276 -3.1276 0.3556 0.3556 0.4703 0.4703 5.8177 5.8177 8.7616 8.7616 9.1237 9.1237 11.4129 11.4129 11.7665 11.7665 k = 0.3600 0.3600 0.6066 ( 2494 PWs) bands (ev): -22.2051 -22.2051 -19.3898 -19.3898 -16.2323 -16.2323 -8.1753 -8.1753 -7.1561 -7.1561 -6.3436 -6.3436 -6.0711 -6.0711 -3.1537 -3.1537 -3.1219 -3.1219 0.3429 0.3429 0.4709 0.4709 5.8138 5.8138 8.7344 8.7344 9.1433 9.1433 11.3609 11.3609 11.7402 11.7402 k = 0.3500 0.3500 0.6066 ( 2490 PWs) bands (ev): -22.2054 -22.2054 -19.3900 -19.3900 -16.2326 -16.2326 -8.1772 -8.1772 -7.1549 -7.1549 -6.3406 -6.3406 -6.0635 -6.0635 -3.1507 -3.1507 -3.1161 -3.1161 0.3305 0.3305 0.4715 0.4715 5.8099 5.8099 8.7078 8.7078 9.1645 9.1645 11.3001 11.3001 11.7122 11.7122 k = 0.3400 0.3400 0.6066 ( 2490 PWs) bands (ev): -22.2058 -22.2058 -19.3902 -19.3902 -16.2328 -16.2328 -8.1790 -8.1790 -7.1538 -7.1538 -6.3376 -6.3376 -6.0558 -6.0558 -3.1477 -3.1477 -3.1103 -3.1103 0.3186 0.3186 0.4722 0.4722 5.8059 5.8059 8.6821 8.6821 9.1873 9.1873 11.2316 11.2316 11.6825 11.6825 k = 0.3300 0.3300 0.6066 ( 2494 PWs) bands (ev): -22.2062 -22.2062 -19.3904 -19.3904 -16.2331 -16.2331 -8.1807 -8.1807 -7.1527 -7.1527 -6.3345 -6.3345 -6.0481 -6.0481 -3.1446 -3.1446 -3.1046 -3.1046 0.3074 0.3074 0.4730 0.4730 5.8020 5.8020 8.6576 8.6576 9.2118 9.2118 11.1568 11.1568 11.6510 11.6510 k = 0.3200 0.3200 0.6066 ( 2496 PWs) bands (ev): -22.2066 -22.2066 -19.3906 -19.3906 -16.2333 -16.2333 -8.1823 -8.1823 -7.1517 -7.1517 -6.3314 -6.3314 -6.0404 -6.0404 -3.1414 -3.1414 -3.0990 -3.0990 0.2972 0.2972 0.4740 0.4740 5.7981 5.7981 8.6346 8.6346 9.2379 9.2379 11.0770 11.0770 11.6175 11.6175 k = 0.3100 0.3100 0.6066 ( 2496 PWs) bands (ev): -22.2070 -22.2070 -19.3908 -19.3908 -16.2335 -16.2335 -8.1837 -8.1837 -7.1507 -7.1507 -6.3283 -6.3283 -6.0329 -6.0329 -3.1381 -3.1381 -3.0936 -3.0936 0.2881 0.2881 0.4750 0.4750 5.7943 5.7943 8.6132 8.6132 9.2657 9.2657 10.9933 10.9933 11.5809 11.5809 k = 0.3000 0.3000 0.6066 ( 2496 PWs) bands (ev): -22.2074 -22.2074 -19.3911 -19.3911 -16.2337 -16.2337 -8.1849 -8.1849 -7.1498 -7.1498 -6.3251 -6.3251 -6.0256 -6.0256 -3.1348 -3.1348 -3.0884 -3.0884 0.2802 0.2802 0.4761 0.4761 5.7907 5.7907 8.5937 8.5937 9.2952 9.2952 10.9066 10.9066 11.5353 11.5353 k = 0.2900 0.2900 0.6066 ( 2496 PWs) bands (ev): -22.2079 -22.2079 -19.3913 -19.3913 -16.2338 -16.2338 -8.1860 -8.1860 -7.1490 -7.1490 -6.3220 -6.3220 -6.0185 -6.0185 -3.1313 -3.1313 -3.0833 -3.0833 0.2738 0.2738 0.4774 0.4774 5.7873 5.7873 8.5761 8.5761 9.3264 9.3264 10.8176 10.8176 11.4614 11.4614 k = 0.2800 0.2800 0.6066 ( 2488 PWs) bands (ev): -22.2083 -22.2083 -19.3916 -19.3916 -16.2340 -16.2340 -8.1868 -8.1868 -7.1482 -7.1482 -6.3189 -6.3189 -6.0118 -6.0118 -3.1278 -3.1278 -3.0785 -3.0785 0.2690 0.2690 0.4787 0.4787 5.7841 5.7841 8.5607 8.5607 9.3594 9.3594 10.7269 10.7269 11.3636 11.3636 k = 0.2700 0.2700 0.6066 ( 2496 PWs) bands (ev): -22.2088 -22.2088 -19.3918 -19.3918 -16.2341 -16.2341 -8.1875 -8.1875 -7.1474 -7.1474 -6.3159 -6.3159 -6.0055 -6.0055 -3.1243 -3.1243 -3.0740 -3.0740 0.2657 0.2657 0.4802 0.4802 5.7812 5.7812 8.5474 8.5474 9.3941 9.3941 10.6352 10.6352 11.2613 11.2613 k = 0.2600 0.2600 0.6066 ( 2496 PWs) bands (ev): -22.2093 -22.2093 -19.3921 -19.3921 -16.2341 -16.2341 -8.1879 -8.1879 -7.1468 -7.1468 -6.3129 -6.3129 -5.9996 -5.9996 -3.1208 -3.1208 -3.0699 -3.0699 0.2642 0.2642 0.4817 0.4817 5.7785 5.7785 8.5364 8.5364 9.4307 9.4307 10.5428 10.5428 11.1596 11.1596 k = 0.2500 0.2500 0.6066 ( 2496 PWs) bands (ev): -22.2098 -22.2098 -19.3923 -19.3923 -16.2341 -16.2341 -8.1882 -8.1882 -7.1462 -7.1462 -6.3101 -6.3101 -5.9942 -5.9942 -3.1172 -3.1172 -3.0661 -3.0661 0.2644 0.2644 0.4833 0.4833 5.7762 5.7762 8.5278 8.5278 9.4690 9.4690 10.4501 10.4501 11.0597 11.0597 k = 0.2400 0.2400 0.6066 ( 2494 PWs) bands (ev): -22.2102 -22.2102 -19.3926 -19.3926 -16.2341 -16.2341 -8.1882 -8.1882 -7.1456 -7.1456 -6.3073 -6.3073 -5.9892 -5.9892 -3.1137 -3.1137 -3.0629 -3.0629 0.2664 0.2664 0.4851 0.4851 5.7742 5.7742 8.5214 8.5214 9.5091 9.5091 10.3575 10.3575 10.9621 10.9621 k = 0.2300 0.2300 0.6066 ( 2494 PWs) bands (ev): -22.2107 -22.2107 -19.3928 -19.3928 -16.2341 -16.2341 -8.1880 -8.1880 -7.1451 -7.1451 -6.3046 -6.3046 -5.9848 -5.9848 -3.1102 -3.1102 -3.0599 -3.0599 0.2702 0.2702 0.4869 0.4869 5.7724 5.7724 8.5174 8.5174 9.5509 9.5509 10.2653 10.2653 10.8672 10.8672 k = 0.2200 0.2200 0.6066 ( 2490 PWs) bands (ev): -22.2112 -22.2112 -19.3931 -19.3931 -16.2341 -16.2341 -8.1876 -8.1876 -7.1447 -7.1447 -6.3021 -6.3021 -5.9809 -5.9809 -3.1066 -3.1066 -3.0573 -3.0573 0.2757 0.2757 0.4889 0.4889 5.7711 5.7711 8.5157 8.5157 9.5946 9.5946 10.1738 10.1738 10.7751 10.7751 k = 0.2100 0.2100 0.6066 ( 2492 PWs) bands (ev): -22.2117 -22.2117 -19.3933 -19.3933 -16.2340 -16.2340 -8.1870 -8.1870 -7.1443 -7.1443 -6.2997 -6.2997 -5.9775 -5.9775 -3.1032 -3.1032 -3.0552 -3.0552 0.2829 0.2829 0.4908 0.4908 5.7700 5.7700 8.5162 8.5162 9.6400 9.6400 10.0833 10.0833 10.6860 10.6860 k = 0.2000 0.2000 0.6066 ( 2496 PWs) bands (ev): -22.2122 -22.2122 -19.3936 -19.3936 -16.2338 -16.2338 -8.1862 -8.1862 -7.1439 -7.1439 -6.2975 -6.2975 -5.9746 -5.9746 -3.0998 -3.0998 -3.0534 -3.0534 0.2917 0.2917 0.4929 0.4929 5.7692 5.7692 8.5190 8.5190 9.6871 9.6871 9.9940 9.9940 10.6000 10.6000 k = 0.1900 0.1900 0.6066 ( 2492 PWs) bands (ev): -22.2127 -22.2127 -19.3938 -19.3938 -16.2337 -16.2337 -8.1853 -8.1853 -7.1436 -7.1436 -6.2955 -6.2955 -5.9722 -5.9722 -3.0965 -3.0965 -3.0519 -3.0519 0.3020 0.3020 0.4950 0.4950 5.7688 5.7688 8.5238 8.5238 9.7359 9.7359 9.9064 9.9064 10.5173 10.5173 k = 0.1800 0.1800 0.6066 ( 2492 PWs) bands (ev): -22.2131 -22.2131 -19.3941 -19.3941 -16.2335 -16.2335 -8.1842 -8.1842 -7.1433 -7.1433 -6.2937 -6.2937 -5.9702 -5.9702 -3.0933 -3.0933 -3.0509 -3.0509 0.3136 0.3136 0.4971 0.4971 5.7687 5.7687 8.5307 8.5307 9.7859 9.7859 9.8211 9.8211 10.4380 10.4380 k = 0.1700 0.1700 0.6066 ( 2488 PWs) bands (ev): -22.2136 -22.2136 -19.3943 -19.3943 -16.2334 -16.2334 -8.1830 -8.1830 -7.1431 -7.1431 -6.2920 -6.2920 -5.9686 -5.9686 -3.0901 -3.0901 -3.0502 -3.0502 0.3264 0.3264 0.4993 0.4993 5.7688 5.7688 8.5394 8.5394 9.7365 9.7365 9.8388 9.8388 10.3623 10.3623 k = 0.1600 0.1600 0.6066 ( 2492 PWs) bands (ev): -22.2140 -22.2140 -19.3945 -19.3945 -16.2332 -16.2332 -8.1816 -8.1816 -7.1429 -7.1429 -6.2906 -6.2906 -5.9675 -5.9675 -3.0872 -3.0872 -3.0498 -3.0498 0.3401 0.3401 0.5014 0.5014 5.7691 5.7691 8.5498 8.5498 9.6553 9.6553 9.8922 9.8922 10.2902 10.2902 k = 0.1500 0.1500 0.6066 ( 2492 PWs) bands (ev): -22.2145 -22.2145 -19.3947 -19.3947 -16.2329 -16.2329 -8.1801 -8.1801 -7.1428 -7.1428 -6.2893 -6.2893 -5.9666 -5.9666 -3.0843 -3.0843 -3.0497 -3.0497 0.3547 0.3547 0.5036 0.5036 5.7697 5.7697 8.5617 8.5617 9.5769 9.5769 9.9469 9.9469 10.2220 10.2220 k = 0.1400 0.1400 0.6066 ( 2484 PWs) bands (ev): -22.2149 -22.2149 -19.3949 -19.3949 -16.2327 -16.2327 -8.1786 -8.1786 -7.1427 -7.1427 -6.2882 -6.2882 -5.9661 -5.9661 -3.0816 -3.0816 -3.0497 -3.0497 0.3699 0.3699 0.5058 0.5058 5.7704 5.7704 8.5749 8.5749 9.5015 9.5015 10.0029 10.0029 10.1576 10.1576 k = 0.1300 0.1300 0.6066 ( 2484 PWs) bands (ev): -22.2153 -22.2153 -19.3951 -19.3951 -16.2325 -16.2325 -8.1770 -8.1770 -7.1426 -7.1426 -6.2873 -6.2873 -5.9658 -5.9658 -3.0790 -3.0790 -3.0500 -3.0500 0.3855 0.3855 0.5079 0.5079 5.7713 5.7713 8.5891 8.5891 9.4294 9.4294 10.0593 10.0593 10.0977 10.0977 k = 0.1200 0.1200 0.6066 ( 2492 PWs) bands (ev): -22.2156 -22.2156 -19.3953 -19.3953 -16.2322 -16.2322 -8.1754 -8.1754 -7.1426 -7.1426 -6.2866 -6.2866 -5.9657 -5.9657 -3.0767 -3.0767 -3.0505 -3.0505 0.4011 0.4011 0.5100 0.5100 5.7722 5.7722 8.6042 8.6042 9.3611 9.3611 10.0403 10.0403 10.1180 10.1180 k = 0.1100 0.1100 0.6066 ( 2480 PWs) bands (ev): -22.2160 -22.2160 -19.3955 -19.3955 -16.2320 -16.2320 -8.1738 -8.1738 -7.1426 -7.1426 -6.2861 -6.2861 -5.9658 -5.9658 -3.0745 -3.0745 -3.0509 -3.0509 0.4167 0.4167 0.5121 0.5121 5.7733 5.7733 8.6198 8.6198 9.2967 9.2968 9.9882 9.9882 10.1758 10.1758 k = 0.1000 0.1000 0.6066 ( 2476 PWs) bands (ev): -22.2163 -22.2163 -19.3957 -19.3957 -16.2318 -16.2318 -8.1722 -8.1722 -7.1426 -7.1426 -6.2857 -6.2857 -5.9660 -5.9660 -3.0725 -3.0725 -3.0515 -3.0515 0.4319 0.4319 0.5142 0.5142 5.7744 5.7744 8.6357 8.6357 9.2368 9.2368 9.9403 9.9403 10.2338 10.2338 k = 0.0900 0.0900 0.6066 ( 2468 PWs) bands (ev): -22.2166 -22.2166 -19.3958 -19.3958 -16.2315 -16.2315 -8.1707 -8.1707 -7.1426 -7.1426 -6.2854 -6.2854 -5.9663 -5.9663 -3.0707 -3.0707 -3.0520 -3.0520 0.4463 0.4463 0.5163 0.5163 5.7755 5.7755 8.6515 8.6515 9.1814 9.1814 9.8967 9.8967 10.2912 10.2912 k = 0.0800 0.0800 0.6066 ( 2468 PWs) bands (ev): -22.2169 -22.2169 -19.3959 -19.3959 -16.2313 -16.2313 -8.1692 -8.1692 -7.1427 -7.1427 -6.2852 -6.2852 -5.9666 -5.9666 -3.0693 -3.0693 -3.0525 -3.0525 0.4598 0.4598 0.5183 0.5183 5.7765 5.7765 8.6669 8.6669 9.1310 9.1310 9.8575 9.8575 10.3474 10.3474 k = 0.0700 0.0700 0.6066 ( 2460 PWs) bands (ev): -22.2171 -22.2171 -19.3960 -19.3960 -16.2311 -16.2311 -8.1679 -8.1679 -7.1427 -7.1427 -6.2852 -6.2852 -5.9670 -5.9670 -3.0681 -3.0681 -3.0530 -3.0530 0.4721 0.4721 0.5204 0.5204 5.7776 5.7776 8.6815 8.6815 9.0857 9.0857 9.8227 9.8227 10.4016 10.4016 k = 0.0600 0.0600 0.6066 ( 2460 PWs) bands (ev): -22.2174 -22.2174 -19.3961 -19.3961 -16.2309 -16.2309 -8.1666 -8.1666 -7.1428 -7.1428 -6.2852 -6.2852 -5.9674 -5.9674 -3.0673 -3.0673 -3.0534 -3.0534 0.4829 0.4829 0.5226 0.5226 5.7785 5.7785 8.6951 8.6951 9.0460 9.0460 9.7924 9.7924 10.4528 10.4528 k = 0.0500 0.0500 0.6066 ( 2464 PWs) bands (ev): -22.2175 -22.2175 -19.3962 -19.3962 -16.2308 -16.2308 -8.1656 -8.1656 -7.1429 -7.1429 -6.2852 -6.2852 -5.9677 -5.9677 -3.0666 -3.0666 -3.0536 -3.0536 0.4918 0.4918 0.5250 0.5250 5.7793 5.7793 8.7072 8.7072 9.0119 9.0119 9.7667 9.7667 10.4997 10.4997 k = 0.0400 0.0400 0.6066 ( 2464 PWs) bands (ev): -22.2177 -22.2177 -19.3963 -19.3963 -16.2307 -16.2307 -8.1647 -8.1647 -7.1429 -7.1429 -6.2852 -6.2852 -5.9680 -5.9680 -3.0662 -3.0662 -3.0536 -3.0536 0.4987 0.4987 0.5276 0.5276 5.7800 5.7800 8.7177 8.7177 8.9837 8.9837 9.7457 9.7457 10.5411 10.5411 k = 0.0300 0.0300 0.6066 ( 2466 PWs) bands (ev): -22.2178 -22.2178 -19.3964 -19.3964 -16.2306 -16.2306 -8.1640 -8.1640 -7.1430 -7.1430 -6.2853 -6.2853 -5.9683 -5.9683 -3.0659 -3.0659 -3.0537 -3.0537 0.5037 0.5037 0.5303 0.5303 5.7806 5.7806 8.7261 8.7261 8.9616 8.9616 9.7292 9.7292 10.5753 10.5753 k = 0.0200 0.0200 0.6066 ( 2466 PWs) bands (ev): -22.2179 -22.2179 -19.3964 -19.3964 -16.2305 -16.2305 -8.1635 -8.1635 -7.1430 -7.1430 -6.2854 -6.2854 -5.9685 -5.9685 -3.0658 -3.0658 -3.0536 -3.0536 0.5069 0.5069 0.5326 0.5326 5.7810 5.7810 8.7323 8.7323 8.9457 8.9457 9.7175 9.7175 10.6004 10.6004 k = 0.0100 0.0100 0.6066 ( 2470 PWs) bands (ev): -22.2180 -22.2180 -19.3965 -19.3965 -16.2304 -16.2304 -8.1632 -8.1632 -7.1430 -7.1430 -6.2854 -6.2854 -5.9686 -5.9686 -3.0658 -3.0658 -3.0537 -3.0537 0.5086 0.5086 0.5341 0.5341 5.7813 5.7813 8.7361 8.7361 8.9361 8.9361 9.7104 9.7104 10.6139 10.6139 k = 0.0000 0.0000 0.6066 ( 2470 PWs) bands (ev): -22.2180 -22.2180 -19.3965 -19.3965 -16.2304 -16.2304 -8.1631 -8.1631 -7.1430 -7.1430 -6.2854 -6.2854 -5.9686 -5.9686 -3.0659 -3.0659 -3.0537 -3.0537 0.5091 0.5091 0.5347 0.5347 5.7814 5.7814 8.7374 8.7374 8.9329 8.9329 9.7080 9.7080 10.6165 10.6166 k = 0.0000 0.5000-0.0000 ( 2494 PWs) bands (ev): -22.2737 -22.2737 -19.8171 -19.8171 -15.0352 -15.0352 -9.6159 -9.6159 -6.8666 -6.8666 -6.0628 -6.0628 -5.8727 -5.8727 -4.3356 -4.3356 -4.1972 -4.1972 4.6073 4.6073 4.6820 4.6820 6.7775 6.7775 7.2287 7.2287 7.4866 7.4866 7.9757 7.9757 8.7993 8.7993 k = 0.0000 0.5000 0.0141 ( 2498 PWs) bands (ev): -22.2736 -22.2736 -19.8167 -19.8167 -15.0370 -15.0370 -9.6138 -9.6138 -6.8668 -6.8668 -6.0626 -6.0626 -5.8736 -5.8736 -4.3344 -4.3344 -4.1961 -4.1961 4.5924 4.5924 4.6685 4.6685 6.7918 6.7918 7.2432 7.2432 7.4912 7.4912 7.9717 7.9717 8.7992 8.7992 k = 0.0000 0.5000 0.0282 ( 2494 PWs) bands (ev): -22.2733 -22.2733 -19.8153 -19.8153 -15.0422 -15.0422 -9.6076 -9.6076 -6.8672 -6.8672 -6.0623 -6.0623 -5.8763 -5.8763 -4.3308 -4.3308 -4.1930 -4.1930 4.5490 4.5490 4.6289 4.6289 6.8332 6.8332 7.2860 7.2860 7.5053 7.5053 7.9598 7.9598 8.7987 8.7987 k = 0.0000 0.5000 0.0423 ( 2494 PWs) bands (ev): -22.2729 -22.2729 -19.8129 -19.8129 -15.0510 -15.0510 -9.5974 -9.5974 -6.8679 -6.8679 -6.0616 -6.0616 -5.8808 -5.8808 -4.3248 -4.3248 -4.1877 -4.1877 4.4803 4.4803 4.5657 4.5657 6.8980 6.8980 7.3543 7.3543 7.5293 7.5293 7.9401 7.9401 8.7978 8.7978 k = 0.0000 0.5000 0.0564 ( 2502 PWs) bands (ev): -22.2723 -22.2723 -19.8097 -19.8097 -15.0631 -15.0631 -9.5832 -9.5832 -6.8689 -6.8689 -6.0608 -6.0608 -5.8871 -5.8871 -4.3164 -4.3164 -4.1803 -4.1803 4.3907 4.3907 4.4824 4.4824 6.9810 6.9810 7.4449 7.4449 7.5641 7.5641 7.9130 7.9130 8.7962 8.7962 k = 0.0000 0.5000 0.0705 ( 2498 PWs) bands (ev): -22.2716 -22.2716 -19.8055 -19.8055 -15.0786 -15.0786 -9.5652 -9.5652 -6.8702 -6.8702 -6.0597 -6.0597 -5.8950 -5.8950 -4.3057 -4.3057 -4.1708 -4.1708 4.2845 4.2845 4.3825 4.3825 7.0762 7.0762 7.5540 7.5540 7.6110 7.6110 7.8789 7.8789 8.7937 8.7937 k = 0.0000 0.5000 0.0846 ( 2492 PWs) bands (ev): -22.2707 -22.2707 -19.8005 -19.8005 -15.0972 -15.0972 -9.5433 -9.5433 -6.8718 -6.8718 -6.0584 -6.0584 -5.9044 -5.9044 -4.2926 -4.2926 -4.1592 -4.1592 4.1656 4.1656 4.2697 4.2697 7.1780 7.1780 7.6699 7.6699 7.6801 7.6801 7.8384 7.8384 8.7900 8.7900 k = 0.0000 0.5000 0.0987 ( 2492 PWs) bands (ev): -22.2696 -22.2696 -19.7945 -19.7945 -15.1189 -15.1189 -9.5179 -9.5179 -6.8738 -6.8738 -6.0569 -6.0569 -5.9152 -5.9152 -4.2773 -4.2773 -4.1456 -4.1456 4.0371 4.0371 4.1467 4.1467 7.2805 7.2805 7.7480 7.7480 7.7907 7.7907 7.8163 7.8163 8.7848 8.7848 k = 0.0000 0.5000 0.1128 ( 2500 PWs) bands (ev): -22.2684 -22.2684 -19.7877 -19.7877 -15.1434 -15.1434 -9.4892 -9.4892 -6.8761 -6.8761 -6.0552 -6.0552 -5.9272 -5.9272 -4.2597 -4.2597 -4.1299 -4.1299 3.9015 3.9015 4.0159 4.0159 7.3796 7.3796 7.7392 7.7392 7.8431 7.8431 7.9611 7.9611 8.7779 8.7779 k = 0.0000 0.5000 0.1270 ( 2492 PWs) bands (ev): -22.2670 -22.2670 -19.7800 -19.7800 -15.1706 -15.1706 -9.4572 -9.4572 -6.8788 -6.8788 -6.0535 -6.0535 -5.9402 -5.9402 -4.2400 -4.2400 -4.1122 -4.1122 3.7609 3.7609 3.8796 3.8796 7.4732 7.4732 7.6825 7.6825 7.9550 7.9550 8.1144 8.1144 8.7692 8.7692 k = 0.0000 0.5000 0.1411 ( 2492 PWs) bands (ev): -22.2656 -22.2656 -19.7716 -19.7716 -15.2005 -15.2005 -9.4223 -9.4223 -6.8820 -6.8820 -6.0518 -6.0518 -5.9540 -5.9540 -4.2181 -4.2181 -4.0925 -4.0925 3.6167 3.6167 3.7392 3.7392 7.5617 7.5617 7.6212 7.6212 8.0823 8.0823 8.2736 8.2736 8.7584 8.7584 k = 0.0000 0.5000 0.1552 ( 2488 PWs) bands (ev): -22.2639 -22.2639 -19.7623 -19.7623 -15.2326 -15.2326 -9.3846 -9.3846 -6.8857 -6.8857 -6.0503 -6.0503 -5.9683 -5.9683 -4.1941 -4.1941 -4.0708 -4.0708 3.4702 3.4702 3.5960 3.5960 7.5555 7.5555 7.6472 7.6472 8.2216 8.2216 8.4374 8.4374 8.7455 8.7455 k = 0.0000 0.5000 0.1693 ( 2488 PWs) bands (ev): -22.2622 -22.2622 -19.7522 -19.7522 -15.2668 -15.2668 -9.3444 -9.3444 -6.8898 -6.8898 -6.0494 -6.0494 -5.9825 -5.9825 -4.1681 -4.1681 -4.0473 -4.0473 3.3222 3.3222 3.4510 3.4510 7.4869 7.4869 7.7309 7.7309 8.3698 8.3698 8.6046 8.6046 8.7305 8.7305 k = 0.0000 0.5000 0.1834 ( 2484 PWs) bands (ev): -22.2603 -22.2603 -19.7414 -19.7414 -15.3029 -15.3029 -9.3020 -9.3020 -6.8945 -6.8945 -6.0497 -6.0497 -5.9958 -5.9958 -4.1401 -4.1401 -4.0218 -4.0218 3.1736 3.1736 3.3050 3.3050 7.4151 7.4151 7.8147 7.8147 8.5243 8.5243 8.7135 8.7135 8.7746 8.7746 k = 0.0000 0.5000 0.1975 ( 2486 PWs) bands (ev): -22.2584 -22.2584 -19.7300 -19.7300 -15.3406 -15.3406 -9.2576 -9.2576 -6.8997 -6.8997 -6.0526 -6.0526 -6.0066 -6.0066 -4.1103 -4.1103 -3.9945 -3.9945 3.0249 3.0249 3.1585 3.1585 7.3409 7.3409 7.8996 7.8996 8.6782 8.6782 8.6991 8.6991 8.9462 8.9462 k = 0.0000 0.5000 0.2116 ( 2486 PWs) bands (ev): -22.2564 -22.2564 -19.7178 -19.7178 -15.3799 -15.3799 -9.2115 -9.2115 -6.9055 -6.9055 -6.0597 -6.0597 -6.0132 -6.0132 -4.0787 -4.0787 -3.9655 -3.9655 2.8765 2.8765 3.0123 3.0123 7.2646 7.2646 7.9861 7.9861 8.6718 8.6718 8.8457 8.8457 9.1189 9.1189 k = 0.0000 0.5000 0.2257 ( 2490 PWs) bands (ev): -22.2542 -22.2542 -19.7051 -19.7051 -15.4204 -15.4204 -9.1640 -9.1640 -6.9119 -6.9119 -6.0711 -6.0711 -6.0156 -6.0156 -4.0452 -4.0452 -3.9347 -3.9347 2.7290 2.7290 2.8667 2.8667 7.1866 7.1866 8.0746 8.0746 8.6488 8.6488 9.0087 9.0087 9.2921 9.2921 k = 0.0000 0.5000 0.2398 ( 2488 PWs) bands (ev): -22.2521 -22.2521 -19.6918 -19.6918 -15.4618 -15.4618 -9.1153 -9.1153 -6.9190 -6.9190 -6.0849 -6.0849 -6.0151 -6.0151 -4.0101 -4.0101 -3.9023 -3.9023 2.5826 2.5826 2.7221 2.7221 7.1075 7.1075 8.1652 8.1652 8.6238 8.6238 9.1726 9.1726 9.4653 9.4653 k = 0.0000 0.5000 0.2539 ( 2488 PWs) bands (ev): -22.2498 -22.2498 -19.6780 -19.6780 -15.5040 -15.5040 -9.0657 -9.0657 -6.9267 -6.9267 -6.0997 -6.0997 -6.0132 -6.0132 -3.9735 -3.9735 -3.8683 -3.8683 2.4378 2.4378 2.5790 2.5790 7.0276 7.0276 8.2578 8.2578 8.5973 8.5973 9.3366 9.3366 9.6381 9.6381 k = 0.0000 0.5000 0.2680 ( 2488 PWs) bands (ev): -22.2475 -22.2475 -19.6637 -19.6637 -15.5468 -15.5468 -9.0155 -9.0155 -6.9350 -6.9350 -6.1149 -6.1149 -6.0104 -6.0104 -3.9352 -3.9352 -3.8328 -3.8328 2.2948 2.2948 2.4376 2.4376 6.9472 6.9472 8.3520 8.3520 8.5697 8.5697 9.5000 9.5000 9.8099 9.8099 k = 0.0000 0.5000 0.2821 ( 2488 PWs) bands (ev): -22.2452 -22.2452 -19.6491 -19.6491 -15.5899 -15.5899 -8.9649 -8.9649 -6.9439 -6.9439 -6.1298 -6.1298 -6.0072 -6.0072 -3.8956 -3.8956 -3.7959 -3.7959 2.1538 2.1538 2.2982 2.2982 6.8669 6.8669 8.4461 8.4461 8.5428 8.5428 9.6620 9.6620 9.9805 9.9805 k = 0.0000 0.5000 0.2962 ( 2492 PWs) bands (ev): -22.2428 -22.2428 -19.6341 -19.6341 -15.6332 -15.6332 -8.9141 -8.9141 -6.9534 -6.9534 -6.1444 -6.1444 -6.0038 -6.0038 -3.8548 -3.8548 -3.7577 -3.7577 2.0152 2.0152 2.1612 2.1612 6.7869 6.7869 8.4991 8.4991 8.5576 8.5576 9.8222 9.8222 10.1494 10.1494 k = 0.0000 0.5000 0.3103 ( 2488 PWs) bands (ev): -22.2405 -22.2405 -19.6188 -19.6188 -15.6763 -15.6763 -8.8635 -8.8635 -6.9634 -6.9634 -6.1583 -6.1583 -6.0001 -6.0001 -3.8127 -3.8127 -3.7184 -3.7184 1.8791 1.8791 2.0266 2.0266 6.7076 6.7076 8.4739 8.4739 8.6514 8.6514 9.9798 9.9798 10.3160 10.3160 k = 0.0000 0.5000 0.3244 ( 2488 PWs) bands (ev): -22.2381 -22.2381 -19.6034 -19.6034 -15.7192 -15.7192 -8.8133 -8.8133 -6.9740 -6.9740 -6.1715 -6.1715 -5.9964 -5.9964 -3.7697 -3.7697 -3.6780 -3.6780 1.7459 1.7459 1.8950 1.8950 6.6294 6.6294 8.4431 8.4431 8.7515 8.7515 10.1342 10.1342 10.4801 10.4801 k = 0.0000 0.5000 0.3385 ( 2488 PWs) bands (ev): -22.2358 -22.2358 -19.5878 -19.5878 -15.7616 -15.7616 -8.7638 -8.7638 -6.9849 -6.9849 -6.1839 -6.1839 -5.9926 -5.9926 -3.7257 -3.7257 -3.6367 -3.6367 1.6157 1.6157 1.7663 1.7663 6.5527 6.5527 8.4114 8.4114 8.8534 8.8534 10.2844 10.2844 10.6412 10.6412 k = 0.0000 0.5000 0.3526 ( 2488 PWs) bands (ev): -22.2335 -22.2335 -19.5723 -19.5723 -15.8033 -15.8033 -8.7152 -8.7152 -6.9962 -6.9962 -6.1955 -6.1955 -5.9888 -5.9888 -3.6811 -3.6811 -3.5947 -3.5947 1.4888 1.4888 1.6411 1.6411 6.4776 6.4776 8.3795 8.3795 8.9563 8.9563 10.4296 10.4296 10.7990 10.7990 k = 0.0000 0.5000 0.3668 ( 2482 PWs) bands (ev): -22.2312 -22.2312 -19.5567 -19.5567 -15.8441 -15.8441 -8.6676 -8.6676 -7.0077 -7.0077 -6.2062 -6.2062 -5.9850 -5.9850 -3.6359 -3.6359 -3.5522 -3.5522 1.3654 1.3654 1.5194 1.5194 6.4047 6.4047 8.3477 8.3477 9.0600 9.0600 10.5686 10.5686 10.8627 10.8627 k = 0.0000 0.5000 0.3809 ( 2490 PWs) bands (ev): -22.2290 -22.2290 -19.5414 -19.5414 -15.8838 -15.8838 -8.6215 -8.6215 -7.0194 -7.0194 -6.2160 -6.2160 -5.9812 -5.9812 -3.5904 -3.5904 -3.5094 -3.5094 1.2459 1.2459 1.4017 1.4017 6.3342 6.3342 8.3164 8.3164 9.1643 9.1643 10.6997 10.6997 10.7933 10.7933 k = 0.0000 0.5000 0.3950 ( 2490 PWs) bands (ev): -22.2269 -22.2269 -19.5262 -19.5262 -15.9223 -15.9223 -8.5769 -8.5769 -7.0311 -7.0311 -6.2249 -6.2249 -5.9776 -5.9776 -3.5448 -3.5448 -3.4664 -3.4664 1.1306 1.1306 1.2881 1.2881 6.2662 6.2662 8.2857 8.2857 9.2690 9.2690 10.7278 10.7278 10.8213 10.8213 k = 0.0000 0.5000 0.4091 ( 2490 PWs) bands (ev): -22.2248 -22.2248 -19.5114 -19.5114 -15.9593 -15.9593 -8.5341 -8.5341 -7.0427 -7.0427 -6.2329 -6.2329 -5.9740 -5.9740 -3.4994 -3.4994 -3.4236 -3.4236 1.0198 1.0198 1.1790 1.1790 6.2013 6.2013 8.2559 8.2559 9.3740 9.3740 10.6662 10.6662 10.9312 10.9312 k = 0.0000 0.5000 0.4232 ( 2482 PWs) bands (ev): -22.2228 -22.2228 -19.4971 -19.4971 -15.9947 -15.9947 -8.4933 -8.4933 -7.0542 -7.0542 -6.2402 -6.2402 -5.9706 -5.9706 -3.4544 -3.4544 -3.3813 -3.3813 0.9137 0.9137 1.0747 1.0747 6.1396 6.1396 8.2272 8.2272 9.4790 9.4790 10.6086 10.6086 11.0269 11.0269 k = 0.0000 0.5000 0.4373 ( 2478 PWs) bands (ev): -22.2210 -22.2210 -19.4832 -19.4832 -16.0282 -16.0282 -8.4547 -8.4547 -7.0653 -7.0653 -6.2466 -6.2466 -5.9673 -5.9673 -3.4103 -3.4103 -3.3397 -3.3397 0.8128 0.8128 0.9757 0.9757 6.0813 6.0813 8.1999 8.1999 9.5840 9.5840 10.5552 10.5552 11.1059 11.1059 k = 0.0000 0.5000 0.4514 ( 2476 PWs) bands (ev): -22.2192 -22.2192 -19.4700 -19.4700 -16.0598 -16.0598 -8.4185 -8.4185 -7.0760 -7.0760 -6.2523 -6.2523 -5.9642 -5.9642 -3.3673 -3.3673 -3.2993 -3.2993 0.7175 0.7175 0.8822 0.8822 6.0268 6.0268 8.1740 8.1740 9.6887 9.6887 10.5058 10.5058 11.1661 11.1661 k = 0.0000 0.5000 0.4655 ( 2476 PWs) bands (ev): -22.2176 -22.2176 -19.4576 -19.4576 -16.0893 -16.0893 -8.3848 -8.3848 -7.0862 -7.0862 -6.2573 -6.2573 -5.9613 -5.9613 -3.3258 -3.3258 -3.2603 -3.2603 0.6282 0.6282 0.7948 0.7948 5.9762 5.9762 8.1499 8.1499 9.7931 9.7931 10.4606 10.4606 11.2061 11.2061 k = 0.0000 0.5000 0.4796 ( 2494 PWs) bands (ev): -22.2160 -22.2160 -19.4459 -19.4459 -16.1165 -16.1165 -8.3539 -8.3539 -7.0957 -7.0957 -6.2617 -6.2617 -5.9586 -5.9586 -3.2862 -3.2862 -3.2233 -3.2233 0.5452 0.5452 0.7136 0.7136 5.9298 5.9298 8.1275 8.1275 9.8969 9.8969 10.4196 10.4196 11.2259 11.2259 k = 0.0000 0.5000 0.4937 ( 2492 PWs) bands (ev): -22.2146 -22.2146 -19.4352 -19.4352 -16.1413 -16.1413 -8.3258 -8.3258 -7.1045 -7.1045 -6.2655 -6.2655 -5.9562 -5.9562 -3.2491 -3.2491 -3.1884 -3.1884 0.4691 0.4691 0.6393 0.6393 5.8877 5.8877 8.1072 8.1072 10.0000 10.0000 10.3828 10.3828 11.2268 11.2268 k = 0.0000 0.5000 0.5078 ( 2492 PWs) bands (ev): -22.2134 -22.2134 -19.4255 -19.4255 -16.1634 -16.1634 -8.3007 -8.3007 -7.1125 -7.1125 -6.2687 -6.2687 -5.9540 -5.9540 -3.2147 -3.2147 -3.1563 -3.1563 0.4004 0.4004 0.5724 0.5724 5.8502 5.8502 8.0889 8.0889 10.1022 10.1022 10.3504 10.3504 11.2105 11.2105 k = 0.0000 0.5000 0.5219 ( 2488 PWs) bands (ev): -22.2123 -22.2123 -19.4169 -19.4169 -16.1829 -16.1829 -8.2787 -8.2787 -7.1195 -7.1195 -6.2713 -6.2713 -5.9520 -5.9520 -3.1837 -3.1837 -3.1273 -3.1273 0.3395 0.3395 0.5132 0.5132 5.8173 5.8173 8.0729 8.0729 10.2029 10.2029 10.3225 10.3225 11.1793 11.1793 k = 0.0000 0.5000 0.5360 ( 2488 PWs) bands (ev): -22.2114 -22.2114 -19.4095 -19.4095 -16.1996 -16.1996 -8.2599 -8.2599 -7.1256 -7.1256 -6.2735 -6.2735 -5.9504 -5.9504 -3.1565 -3.1565 -3.1019 -3.1019 0.2870 0.2870 0.4622 0.4622 5.7893 5.7893 8.0591 8.0591 10.2913 10.2913 10.3096 10.3096 11.1355 11.1355 k = 0.0000 0.5000 0.5501 ( 2488 PWs) bands (ev): -22.2106 -22.2106 -19.4034 -19.4034 -16.2134 -16.2134 -8.2444 -8.2444 -7.1307 -7.1307 -6.2753 -6.2753 -5.9490 -5.9490 -3.1335 -3.1335 -3.0804 -3.0804 0.2433 0.2433 0.4198 0.4198 5.7662 5.7662 8.0478 8.0478 10.2776 10.2776 10.4011 10.4011 11.0813 11.0813 k = 0.0000 0.5000 0.5642 ( 2480 PWs) bands (ev): -22.2100 -22.2100 -19.3985 -19.3985 -16.2242 -16.2242 -8.2322 -8.2322 -7.1347 -7.1347 -6.2766 -6.2766 -5.9479 -5.9479 -3.1152 -3.1152 -3.0633 -3.0633 0.2089 0.2089 0.3864 0.3864 5.7481 5.7481 8.0389 8.0389 10.2626 10.2626 10.4956 10.4956 11.0188 11.0188 k = 0.0000 0.5000 0.5783 ( 2480 PWs) bands (ev): -22.2096 -22.2096 -19.3950 -19.3950 -16.2319 -16.2319 -8.2235 -8.2235 -7.1376 -7.1376 -6.2776 -6.2776 -5.9471 -5.9471 -3.1018 -3.1018 -3.0508 -3.0508 0.1840 0.1840 0.3623 0.3623 5.7351 5.7351 8.0325 8.0325 10.2518 10.2518 10.5860 10.5860 10.9505 10.9505 k = 0.0000 0.5000 0.5924 ( 2472 PWs) bands (ev): -22.2093 -22.2093 -19.3929 -19.3929 -16.2366 -16.2366 -8.2182 -8.2182 -7.1393 -7.1393 -6.2781 -6.2781 -5.9467 -5.9467 -3.0936 -3.0936 -3.0433 -3.0433 0.1689 0.1689 0.3477 0.3477 5.7273 5.7273 8.0286 8.0286 10.2453 10.2453 10.6675 10.6675 10.8821 10.8821 k = 0.0000 0.5000 0.6066 ( 2476 PWs) bands (ev): -22.2092 -22.2092 -19.3922 -19.3922 -16.2382 -16.2382 -8.2164 -8.2164 -7.1399 -7.1399 -6.2783 -6.2783 -5.9465 -5.9465 -3.0909 -3.0909 -3.0407 -3.0407 0.1639 0.1639 0.3429 0.3429 5.7247 5.7247 8.0273 8.0273 10.2431 10.2431 10.7123 10.7123 10.8416 10.8416 k = 0.5000 0.5000-0.0000 ( 2528 PWs) bands (ev): -22.2663 -22.2663 -19.8109 -19.8109 -15.0336 -15.0336 -9.5722 -9.5722 -7.0690 -7.0690 -6.4050 -6.4050 -5.9392 -5.9392 -4.0373 -4.0373 -3.9823 -3.9823 4.5265 4.5265 4.5400 4.5400 7.2916 7.2916 7.2945 7.2945 7.8706 7.8706 8.1317 8.1317 10.3056 10.3056 k = 0.5000 0.5000 0.0141 ( 2536 PWs) bands (ev): -22.2662 -22.2662 -19.8104 -19.8104 -15.0354 -15.0354 -9.5701 -9.5701 -7.0689 -7.0689 -6.4047 -6.4047 -5.9401 -5.9401 -4.0366 -4.0366 -3.9815 -3.9815 4.5143 4.5143 4.5277 4.5277 7.3048 7.3048 7.3077 7.3077 7.8745 7.8745 8.1280 8.1280 10.3066 10.3066 k = 0.5000 0.5000 0.0282 ( 2528 PWs) bands (ev): -22.2660 -22.2660 -19.8090 -19.8090 -15.0406 -15.0406 -9.5640 -9.5640 -7.0687 -7.0687 -6.4036 -6.4036 -5.9427 -5.9427 -4.0342 -4.0342 -3.9794 -3.9794 4.4787 4.4787 4.4918 4.4918 7.3439 7.3439 7.3466 7.3466 7.8863 7.8863 8.1172 8.1172 10.3097 10.3097 k = 0.5000 0.5000 0.0423 ( 2528 PWs) bands (ev): -22.2655 -22.2655 -19.8067 -19.8067 -15.0493 -15.0493 -9.5537 -9.5537 -7.0683 -7.0683 -6.4018 -6.4018 -5.9471 -5.9471 -4.0303 -4.0303 -3.9758 -3.9758 4.4214 4.4214 4.4341 4.4341 7.4066 7.4066 7.4090 7.4090 7.9058 7.9058 8.0991 8.0991 10.3148 10.3148 k = 0.5000 0.5000 0.0564 ( 2520 PWs) bands (ev): -22.2650 -22.2650 -19.8034 -19.8034 -15.0613 -15.0613 -9.5394 -9.5394 -7.0677 -7.0677 -6.3993 -6.3993 -5.9531 -5.9531 -4.0248 -4.0248 -3.9707 -3.9707 4.3454 4.3454 4.3575 4.3575 7.4903 7.4903 7.4924 7.4924 7.9330 7.9330 8.0741 8.0741 10.3220 10.3220 k = 0.5000 0.5000 0.0705 ( 2520 PWs) bands (ev): -22.2642 -22.2642 -19.7993 -19.7993 -15.0768 -15.0768 -9.5213 -9.5213 -7.0670 -7.0670 -6.3962 -6.3962 -5.9608 -5.9608 -4.0177 -4.0177 -3.9642 -3.9642 4.2534 4.2534 4.2649 4.2649 7.5915 7.5915 7.5933 7.5933 7.9679 7.9679 8.0422 8.0422 10.3312 10.3312 k = 0.5000 0.5000 0.0846 ( 2520 PWs) bands (ev): -22.2633 -22.2633 -19.7943 -19.7943 -15.0953 -15.0953 -9.4994 -9.4994 -7.0662 -7.0662 -6.3923 -6.3923 -5.9700 -5.9700 -4.0091 -4.0091 -3.9562 -3.9562 4.1487 4.1487 4.1594 4.1594 7.7073 7.7073 7.7089 7.7089 8.0040 8.0040 8.0104 8.0104 10.3425 10.3425 k = 0.5000 0.5000 0.0987 ( 2504 PWs) bands (ev): -22.2623 -22.2623 -19.7883 -19.7883 -15.1167 -15.1167 -9.4739 -9.4739 -7.0654 -7.0654 -6.3878 -6.3878 -5.9807 -5.9807 -3.9989 -3.9989 -3.9469 -3.9469 4.0338 4.0338 4.0438 4.0438 7.8349 7.8349 7.8362 7.8362 7.9602 7.9602 8.0604 8.0604 10.3558 10.3558 k = 0.5000 0.5000 0.1128 ( 2496 PWs) bands (ev): -22.2611 -22.2611 -19.7815 -19.7815 -15.1411 -15.1411 -9.4450 -9.4450 -7.0644 -7.0644 -6.3827 -6.3827 -5.9928 -5.9928 -3.9872 -3.9872 -3.9361 -3.9361 3.9111 3.9111 3.9204 3.9204 7.9087 7.9087 7.9714 7.9714 7.9743 7.9743 8.1177 8.1177 10.3711 10.3711 k = 0.5000 0.5000 0.1270 ( 2496 PWs) bands (ev): -22.2597 -22.2597 -19.7739 -19.7739 -15.1682 -15.1682 -9.4129 -9.4129 -7.0635 -7.0635 -6.3770 -6.3770 -6.0061 -6.0061 -3.9740 -3.9740 -3.9239 -3.9239 3.7824 3.7824 3.7911 3.7911 7.8540 7.8540 8.1141 8.1141 8.1174 8.1174 8.1829 8.1829 10.3680 10.3680 k = 0.5000 0.5000 0.1411 ( 2496 PWs) bands (ev): -22.2582 -22.2582 -19.7655 -19.7655 -15.1978 -15.1978 -9.3778 -9.3778 -7.0626 -7.0626 -6.3707 -6.3707 -6.0205 -6.0205 -3.9593 -3.9593 -3.9103 -3.9103 3.6494 3.6494 3.6574 3.6574 7.7938 7.7938 8.2461 8.2461 8.2663 8.2663 8.2707 8.2707 10.3379 10.3379 k = 0.5000 0.5000 0.1552 ( 2496 PWs) bands (ev): -22.2566 -22.2566 -19.7562 -19.7562 -15.2297 -15.2297 -9.3399 -9.3399 -7.0618 -7.0618 -6.3638 -6.3638 -6.0359 -6.0359 -3.9431 -3.9431 -3.8954 -3.8954 3.5134 3.5134 3.5206 3.5206 7.7291 7.7291 8.3289 8.3289 8.4176 8.4176 8.4186 8.4186 10.3069 10.3069 k = 0.5000 0.5000 0.1693 ( 2504 PWs) bands (ev): -22.2549 -22.2549 -19.7463 -19.7463 -15.2637 -15.2637 -9.2996 -9.2996 -7.0611 -7.0611 -6.3565 -6.3565 -6.0521 -6.0521 -3.9254 -3.9254 -3.8791 -3.8791 3.3752 3.3752 3.3817 3.3817 7.6605 7.6605 8.4139 8.4139 8.5702 8.5702 8.5727 8.5727 10.2759 10.2759 k = 0.5000 0.5000 0.1834 ( 2512 PWs) bands (ev): -22.2531 -22.2531 -19.7355 -19.7355 -15.2996 -15.2996 -9.2569 -9.2569 -7.0605 -7.0605 -6.3487 -6.3487 -6.0691 -6.0691 -3.9063 -3.9063 -3.8615 -3.8615 3.2359 3.2359 3.2417 3.2417 7.5885 7.5885 8.5048 8.5048 8.7227 8.7227 8.7268 8.7268 10.2463 10.2463 k = 0.5000 0.5000 0.1975 ( 2504 PWs) bands (ev): -22.2512 -22.2512 -19.7241 -19.7241 -15.3371 -15.3371 -9.2123 -9.2123 -7.0602 -7.0602 -6.3404 -6.3404 -6.0865 -6.0865 -3.8858 -3.8858 -3.8426 -3.8426 3.0962 3.0962 3.1013 3.1013 7.5135 7.5135 8.6016 8.6016 8.8726 8.8726 8.8788 8.8788 10.2199 10.2199 k = 0.5000 0.5000 0.2116 ( 2508 PWs) bands (ev): -22.2492 -22.2492 -19.7121 -19.7121 -15.3761 -15.3761 -9.1659 -9.1659 -7.0602 -7.0602 -6.3318 -6.3318 -6.1044 -6.1044 -3.8638 -3.8638 -3.8224 -3.8224 2.9566 2.9566 2.9610 2.9610 7.4361 7.4361 8.7041 8.7041 9.0165 9.0165 9.0255 9.0255 10.1992 10.1992 k = 0.5000 0.5000 0.2257 ( 2504 PWs) bands (ev): -22.2471 -22.2471 -19.6994 -19.6994 -15.4163 -15.4163 -9.1180 -9.1180 -7.0604 -7.0604 -6.3229 -6.3229 -6.1224 -6.1224 -3.8406 -3.8406 -3.8009 -3.8009 2.8177 2.8177 2.8213 2.8213 7.3566 7.3566 8.8120 8.8120 9.1504 9.1504 9.1634 9.1634 10.1881 10.1881 k = 0.5000 0.5000 0.2398 ( 2504 PWs) bands (ev): -22.2449 -22.2449 -19.6862 -19.6862 -15.4575 -15.4575 -9.0690 -9.0690 -7.0611 -7.0611 -6.3136 -6.3136 -6.1405 -6.1405 -3.8160 -3.8160 -3.7783 -3.7783 2.6799 2.6799 2.6828 2.6828 7.2757 7.2757 8.9250 8.9250 9.2688 9.2688 9.2869 9.2869 10.1920 10.1920 k = 0.5000 0.5000 0.2539 ( 2508 PWs) bands (ev): -22.2427 -22.2427 -19.6724 -19.6724 -15.4995 -15.4995 -9.0189 -9.0189 -7.0622 -7.0622 -6.3041 -6.3041 -6.1584 -6.1584 -3.7902 -3.7902 -3.7546 -3.7546 2.5436 2.5436 2.5456 2.5456 7.1936 7.1936 9.0426 9.0426 9.3648 9.3648 9.3888 9.3888 10.2177 10.2177 k = 0.5000 0.5000 0.2680 ( 2504 PWs) bands (ev): -22.2404 -22.2404 -19.6582 -19.6582 -15.5420 -15.5420 -8.9682 -8.9682 -7.0637 -7.0637 -6.2944 -6.2944 -6.1761 -6.1761 -3.7633 -3.7633 -3.7297 -3.7297 2.4090 2.4090 2.4103 2.4103 7.1110 7.1110 9.1644 9.1644 9.4329 9.4329 9.4620 9.4620 10.2704 10.2704 k = 0.5000 0.5000 0.2821 ( 2504 PWs) bands (ev): -22.2381 -22.2381 -19.6436 -19.6436 -15.5849 -15.5849 -8.9171 -8.9171 -7.0657 -7.0657 -6.2846 -6.2846 -6.1934 -6.1934 -3.7352 -3.7352 -3.7039 -3.7039 2.2767 2.2767 2.2771 2.2771 7.0282 7.0282 9.2891 9.2891 9.4726 9.4726 9.5037 9.5037 10.3451 10.3451 k = 0.5000 0.5000 0.2962 ( 2504 PWs) bands (ev): -22.2358 -22.2358 -19.6287 -19.6287 -15.6279 -15.6279 -8.8659 -8.8659 -7.0683 -7.0683 -6.2746 -6.2746 -6.2102 -6.2102 -3.7062 -3.7062 -3.6771 -3.6771 2.1463 2.1463 2.1467 2.1467 6.9457 6.9457 9.4103 9.4103 9.4945 9.4945 9.5178 9.5178 10.4445 10.4445 k = 0.5000 0.5000 0.3103 ( 2504 PWs) bands (ev): -22.2335 -22.2335 -19.6136 -19.6136 -15.6708 -15.6708 -8.8147 -8.8147 -7.0714 -7.0714 -6.2647 -6.2647 -6.2263 -6.2263 -3.6762 -3.6762 -3.6495 -3.6495 2.0182 2.0182 2.0195 2.0195 6.8638 6.8638 9.4630 9.4630 9.5115 9.5115 9.5701 9.5701 10.5627 10.5627 k = 0.5000 0.5000 0.3244 ( 2504 PWs) bands (ev): -22.2312 -22.2312 -19.5982 -19.5982 -15.7135 -15.7135 -8.7640 -8.7640 -7.0750 -7.0750 -6.2547 -6.2547 -6.2416 -6.2416 -3.6455 -3.6455 -3.6211 -3.6211 1.8931 1.8931 1.8952 1.8952 6.7829 6.7829 9.4518 9.4518 9.4919 9.4919 9.7004 9.7004 10.6924 10.6924 k = 0.5000 0.5000 0.3385 ( 2496 PWs) bands (ev): -22.2288 -22.2288 -19.5828 -19.5828 -15.7557 -15.7557 -8.7138 -8.7138 -7.0792 -7.0792 -6.2561 -6.2561 -6.2449 -6.2449 -3.6141 -3.6141 -3.5921 -3.5921 1.7711 1.7711 1.7743 1.7743 6.7035 6.7035 9.4280 9.4280 9.4640 9.4640 9.8380 9.8380 10.8282 10.8282 k = 0.5000 0.5000 0.3526 ( 2504 PWs) bands (ev): -22.2266 -22.2266 -19.5673 -19.5673 -15.7972 -15.7972 -8.6646 -8.6646 -7.0838 -7.0838 -6.2696 -6.2696 -6.2351 -6.2351 -3.5821 -3.5821 -3.5626 -3.5626 1.6527 1.6527 1.6568 1.6568 6.6258 6.6258 9.3986 9.3986 9.4313 9.4313 9.9786 9.9786 10.9006 10.9006 k = 0.5000 0.5000 0.3668 ( 2504 PWs) bands (ev): -22.2243 -22.2243 -19.5519 -19.5519 -15.8377 -15.8377 -8.6164 -8.6164 -7.0890 -7.0890 -6.2822 -6.2822 -6.2255 -6.2255 -3.5498 -3.5498 -3.5327 -3.5327 1.5380 1.5380 1.5431 1.5431 6.5503 6.5503 9.3662 9.3662 9.3959 9.3959 10.1210 10.1210 10.9435 10.9435 k = 0.5000 0.5000 0.3809 ( 2512 PWs) bands (ev): -22.2222 -22.2222 -19.5366 -19.5366 -15.8773 -15.8773 -8.5696 -8.5696 -7.0945 -7.0945 -6.2938 -6.2938 -6.2162 -6.2162 -3.5172 -3.5172 -3.5027 -3.5027 1.4274 1.4274 1.4335 1.4335 6.4772 6.4772 9.3325 9.3325 9.3594 9.3594 10.2646 10.2646 10.9870 10.9870 k = 0.5000 0.5000 0.3950 ( 2516 PWs) bands (ev): -22.2200 -22.2200 -19.5216 -19.5216 -15.9155 -15.9155 -8.5244 -8.5244 -7.1004 -7.1004 -6.3044 -6.3044 -6.2071 -6.2071 -3.4847 -3.4847 -3.4726 -3.4726 1.3210 1.3210 1.3282 1.3282 6.4069 6.4069 9.2983 9.2983 9.3226 9.3226 10.4085 10.4085 11.0308 11.0308 k = 0.5000 0.5000 0.4091 ( 2500 PWs) bands (ev): -22.2180 -22.2180 -19.5069 -19.5069 -15.9523 -15.9523 -8.4809 -8.4809 -7.1066 -7.1066 -6.3140 -6.3140 -6.1984 -6.1984 -3.4523 -3.4523 -3.4426 -3.4426 1.2195 1.2195 1.2277 1.2277 6.3397 6.3397 9.2646 9.2646 9.2864 9.2864 10.5522 10.5522 11.0746 11.0746 k = 0.5000 0.5000 0.4232 ( 2508 PWs) bands (ev): -22.2160 -22.2160 -19.4926 -19.4926 -15.9876 -15.9876 -8.4394 -8.4394 -7.1129 -7.1129 -6.3227 -6.3227 -6.1900 -6.1900 -3.4203 -3.4203 -3.4130 -3.4130 1.1226 1.1226 1.1319 1.1319 6.2758 6.2758 9.2317 9.2317 9.2513 9.2513 10.6949 10.6949 11.1182 11.1182 k = 0.5000 0.5000 0.4373 ( 2516 PWs) bands (ev): -22.2142 -22.2142 -19.4789 -19.4789 -16.0210 -16.0210 -8.4001 -8.4001 -7.1193 -7.1193 -6.3304 -6.3304 -6.1821 -6.1821 -3.3890 -3.3890 -3.3841 -3.3841 1.0310 1.0310 1.0413 1.0413 6.2155 6.2155 9.2001 9.2001 9.2177 9.2177 10.8359 10.8359 11.1613 11.1613 k = 0.5000 0.5000 0.4514 ( 2516 PWs) bands (ev): -22.2124 -22.2124 -19.4657 -19.4657 -16.0524 -16.0524 -8.3632 -8.3632 -7.1257 -7.1257 -6.3372 -6.3372 -6.1746 -6.1746 -3.3586 -3.3586 -3.3559 -3.3559 0.9449 0.9449 0.9564 0.9564 6.1591 6.1591 9.1702 9.1702 9.1859 9.1859 10.9742 10.9742 11.2036 11.2036 k = 0.5000 0.5000 0.4655 ( 2512 PWs) bands (ev): -22.2108 -22.2108 -19.4534 -19.4534 -16.0817 -16.0817 -8.3289 -8.3289 -7.1319 -7.1319 -6.3431 -6.3431 -6.1677 -6.1677 -3.3294 -3.3294 -3.3289 -3.3289 0.8647 0.8647 0.8772 0.8772 6.1068 6.1068 9.1422 9.1422 9.1563 9.1563 11.1089 11.1089 11.2446 11.2446 k = 0.5000 0.5000 0.4796 ( 2504 PWs) bands (ev): -22.2093 -22.2093 -19.4418 -19.4418 -16.1088 -16.1088 -8.2972 -8.2972 -7.1380 -7.1380 -6.3483 -6.3483 -6.1612 -6.1612 -3.3033 -3.3033 -3.3016 -3.3016 0.7907 0.7907 0.8043 0.8043 6.0588 6.0588 9.1164 9.1164 9.1289 9.1289 11.2390 11.2390 11.2839 11.2839 k = 0.5000 0.5000 0.4937 ( 2504 PWs) bands (ev): -22.2079 -22.2079 -19.4312 -19.4312 -16.1334 -16.1334 -8.2685 -8.2685 -7.1437 -7.1437 -6.3528 -6.3528 -6.1554 -6.1554 -3.2793 -3.2793 -3.2757 -3.2757 0.7233 0.7233 0.7379 0.7379 6.0153 6.0153 9.0928 9.0928 9.1040 9.1040 11.3211 11.3211 11.3631 11.3631 k = 0.5000 0.5000 0.5078 ( 2504 PWs) bands (ev): -22.2067 -22.2067 -19.4215 -19.4215 -16.1554 -16.1554 -8.2428 -8.2428 -7.1489 -7.1489 -6.3565 -6.3565 -6.1502 -6.1502 -3.2573 -3.2573 -3.2519 -3.2519 0.6628 0.6628 0.6783 0.6783 5.9765 5.9765 9.0717 9.0717 9.0817 9.0817 11.3556 11.3556 11.4800 11.4800 k = 0.5000 0.5000 0.5219 ( 2504 PWs) bands (ev): -22.2056 -22.2056 -19.4130 -19.4130 -16.1748 -16.1748 -8.2203 -8.2203 -7.1537 -7.1537 -6.3597 -6.3597 -6.1456 -6.1456 -3.2375 -3.2375 -3.2305 -3.2305 0.6096 0.6096 0.6259 0.6259 5.9425 5.9425 9.0532 9.0532 9.0621 9.0621 11.3870 11.3870 11.5879 11.5879 k = 0.5000 0.5000 0.5360 ( 2504 PWs) bands (ev): -22.2047 -22.2047 -19.4056 -19.4056 -16.1914 -16.1914 -8.2010 -8.2010 -7.1579 -7.1579 -6.3622 -6.3622 -6.1416 -6.1416 -3.2202 -3.2202 -3.2118 -3.2118 0.5638 0.5638 0.5809 0.5809 5.9136 5.9136 9.0374 9.0374 9.0455 9.0455 11.4148 11.4148 11.6851 11.6851 k = 0.5000 0.5000 0.5501 ( 2504 PWs) bands (ev): -22.2040 -22.2040 -19.3995 -19.3995 -16.2051 -16.2051 -8.1851 -8.1851 -7.1614 -7.1614 -6.3642 -6.3642 -6.1384 -6.1384 -3.2057 -3.2057 -3.1961 -3.1961 0.5260 0.5260 0.5437 0.5437 5.8897 5.8897 9.0244 9.0244 9.0317 9.0317 11.4384 11.4384 11.7693 11.7693 k = 0.5000 0.5000 0.5642 ( 2504 PWs) bands (ev): -22.2034 -22.2034 -19.3947 -19.3947 -16.2159 -16.2159 -8.1726 -8.1726 -7.1642 -7.1642 -6.3658 -6.3658 -6.1359 -6.1359 -3.1941 -3.1941 -3.1836 -3.1836 0.4963 0.4963 0.5145 0.5145 5.8710 5.8710 9.0141 9.0141 9.0209 9.0209 11.4573 11.4573 11.8384 11.8384 k = 0.5000 0.5000 0.5783 ( 2496 PWs) bands (ev): -22.2029 -22.2029 -19.3912 -19.3912 -16.2236 -16.2236 -8.1636 -8.1636 -7.1662 -7.1662 -6.3669 -6.3669 -6.1340 -6.1340 -3.1857 -3.1857 -3.1745 -3.1745 0.4749 0.4749 0.4935 0.4935 5.8576 5.8576 9.0068 9.0068 9.0132 9.0132 11.4711 11.4711 11.8900 11.8900 k = 0.5000 0.5000 0.5924 ( 2504 PWs) bands (ev): -22.2027 -22.2027 -19.3891 -19.3891 -16.2283 -16.2283 -8.1583 -8.1583 -7.1674 -7.1674 -6.3675 -6.3675 -6.1329 -6.1329 -3.1806 -3.1806 -3.1690 -3.1690 0.4619 0.4619 0.4808 0.4808 5.8495 5.8495 9.0024 9.0024 9.0086 9.0086 11.4795 11.4795 11.9219 11.9219 k = 0.5000 0.5000 0.6066 ( 2480 PWs) bands (ev): -22.2026 -22.2026 -19.3884 -19.3884 -16.2298 -16.2298 -8.1565 -8.1565 -7.1678 -7.1678 -6.3677 -6.3677 -6.1326 -6.1326 -3.1787 -3.1787 -3.1670 -3.1670 0.4576 0.4576 0.4766 0.4766 5.8469 5.8469 9.0010 9.0010 9.0070 9.0070 11.4824 11.4824 11.9328 11.9328 Writing output data file RbN3.save init_run : 0.16s CPU 0.26s WALL ( 1 calls) electrons : 62.92s CPU 65.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 62.92s CPU 65.02s 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 : 0.04s CPU 0.03s WALL ( 378 calls) cegterg : 57.95s CPU 58.89s WALL ( 507 calls) Called by sum_band: Called by *egterg: h_psi : 27.82s CPU 28.97s WALL ( 8191 calls) s_psi : 1.13s CPU 1.20s WALL ( 8191 calls) g_psi : 0.09s CPU 0.10s WALL ( 7306 calls) cdiaghg : 28.12s CPU 27.55s WALL ( 7684 calls) cegterg:over : 1.80s CPU 1.96s WALL ( 7306 calls) cegterg:upda : 1.23s CPU 1.36s WALL ( 7306 calls) cegterg:last : 0.72s CPU 0.82s WALL ( 1263 calls) cdiaghg:chol : 1.22s CPU 1.39s WALL ( 7684 calls) cdiaghg:inve : 0.56s CPU 0.63s WALL ( 7684 calls) cdiaghg:para : 1.60s CPU 1.62s WALL ( 15368 calls) Called by h_psi: h_psi:vloc : 24.67s CPU 25.81s WALL ( 8191 calls) h_psi:vnl : 3.09s CPU 3.11s WALL ( 8191 calls) add_vuspsi : 1.55s CPU 1.50s WALL ( 8191 calls) General routines calbec : 1.52s CPU 1.58s WALL ( 8191 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.72s CPU 23.83s WALL ( 519164 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.86s WALL ( 756 calls) Parallel routines fft_scatter : 11.73s CPU 12.30s WALL ( 519187 calls) PWSCF : 1m12.51s CPU 1m25.55s WALL This run was terminated on: 20:56: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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