Program PWSCF v.5.1.1 starts on 8Oct2015 at 17: 3:54 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./AlBN2.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 8 2 463 178 30 Max 16 9 3 472 193 39 Sum 761 421 137 22469 8933 1675 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4372 a.u. unit-cell volume = 227.3158 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.437153 celldm(2)= 1.000000 celldm(3)= 1.414214 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707107 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) B 3.00 10.81100 B( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 502 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 2) = ( 0.0000000 0.0090909 -0.0000000), wk = 0.0019920 k( 3) = ( 0.0000000 0.0181818 -0.0000000), wk = 0.0019920 k( 4) = ( 0.0000000 0.0272727 -0.0000000), wk = 0.0019920 k( 5) = ( 0.0000000 0.0363636 -0.0000000), wk = 0.0019920 k( 6) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0019920 k( 7) = ( 0.0000000 0.0545455 -0.0000000), wk = 0.0019920 k( 8) = ( 0.0000000 0.0636364 -0.0000000), wk = 0.0019920 k( 9) = ( 0.0000000 0.0727273 -0.0000000), wk = 0.0019920 k( 10) = ( 0.0000000 0.0818182 -0.0000000), wk = 0.0019920 k( 11) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0019920 k( 12) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0019920 k( 13) = ( 0.0000000 0.1090909 -0.0000000), wk = 0.0019920 k( 14) = ( 0.0000000 0.1181818 -0.0000000), wk = 0.0019920 k( 15) = ( 0.0000000 0.1272727 -0.0000000), wk = 0.0019920 k( 16) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0019920 k( 17) = ( 0.0000000 0.1454545 -0.0000000), wk = 0.0019920 k( 18) = ( 0.0000000 0.1545455 -0.0000000), wk = 0.0019920 k( 19) = ( 0.0000000 0.1636364 -0.0000000), wk = 0.0019920 k( 20) = ( 0.0000000 0.1727273 -0.0000000), wk = 0.0019920 k( 21) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0019920 k( 22) = ( 0.0000000 0.1909091 -0.0000000), wk = 0.0019920 k( 23) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0019920 k( 24) = ( 0.0000000 0.2090909 -0.0000000), wk = 0.0019920 k( 25) = ( 0.0000000 0.2181818 -0.0000000), wk = 0.0019920 k( 26) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0019920 k( 27) = ( 0.0000000 0.2363636 -0.0000000), wk = 0.0019920 k( 28) = ( 0.0000000 0.2454545 -0.0000000), wk = 0.0019920 k( 29) = ( 0.0000000 0.2545455 -0.0000000), wk = 0.0019920 k( 30) = ( 0.0000000 0.2636364 -0.0000000), wk = 0.0019920 k( 31) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0019920 k( 32) = ( 0.0000000 0.2818182 -0.0000000), wk = 0.0019920 k( 33) = ( 0.0000000 0.2909091 -0.0000000), wk = 0.0019920 k( 34) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0019920 k( 35) = ( 0.0000000 0.3090909 -0.0000000), wk = 0.0019920 k( 36) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0019920 k( 37) = ( 0.0000000 0.3272727 -0.0000000), wk = 0.0019920 k( 38) = ( 0.0000000 0.3363636 -0.0000000), wk = 0.0019920 k( 39) = ( 0.0000000 0.3454546 -0.0000000), wk = 0.0019920 k( 40) = ( 0.0000000 0.3545454 -0.0000000), wk = 0.0019920 k( 41) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0019920 k( 42) = ( 0.0000000 0.3727273 -0.0000000), wk = 0.0019920 k( 43) = ( 0.0000000 0.3818182 -0.0000000), wk = 0.0019920 k( 44) = ( 0.0000000 0.3909091 -0.0000000), wk = 0.0019920 k( 45) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0019920 k( 46) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0019920 k( 47) = ( 0.0000000 0.4181818 -0.0000000), wk = 0.0019920 k( 48) = ( 0.0000000 0.4272727 -0.0000000), wk = 0.0019920 k( 49) = ( 0.0000000 0.4363636 -0.0000000), wk = 0.0019920 k( 50) = ( 0.0000000 0.4454546 -0.0000000), wk = 0.0019920 k( 51) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0019920 k( 52) = ( 0.0000000 0.4636364 -0.0000000), wk = 0.0019920 k( 53) = ( 0.0000000 0.4727273 -0.0000000), wk = 0.0019920 k( 54) = ( 0.0000000 0.4818182 -0.0000000), wk = 0.0019920 k( 55) = ( 0.0000000 0.4909091 -0.0000000), wk = 0.0019920 k( 56) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0019920 k( 57) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0019920 k( 58) = ( 0.0090909 0.5000000 -0.0000000), wk = 0.0019920 k( 59) = ( 0.0181818 0.5000000 -0.0000000), wk = 0.0019920 k( 60) = ( 0.0272727 0.5000000 -0.0000000), wk = 0.0019920 k( 61) = ( 0.0363636 0.5000000 -0.0000000), wk = 0.0019920 k( 62) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0019920 k( 63) = ( 0.0545455 0.5000000 -0.0000000), wk = 0.0019920 k( 64) = ( 0.0636364 0.5000000 -0.0000000), wk = 0.0019920 k( 65) = ( 0.0727273 0.5000000 -0.0000000), wk = 0.0019920 k( 66) = ( 0.0818182 0.5000000 -0.0000000), wk = 0.0019920 k( 67) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0019920 k( 68) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0019920 k( 69) = ( 0.1090909 0.5000000 -0.0000000), wk = 0.0019920 k( 70) = ( 0.1181818 0.5000000 -0.0000000), wk = 0.0019920 k( 71) = ( 0.1272727 0.5000000 -0.0000000), wk = 0.0019920 k( 72) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0019920 k( 73) = ( 0.1454545 0.5000000 -0.0000000), wk = 0.0019920 k( 74) = ( 0.1545455 0.5000000 -0.0000000), wk = 0.0019920 k( 75) = ( 0.1636364 0.5000000 -0.0000000), wk = 0.0019920 k( 76) = ( 0.1727273 0.5000000 -0.0000000), wk = 0.0019920 k( 77) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0019920 k( 78) = ( 0.1909091 0.5000000 -0.0000000), wk = 0.0019920 k( 79) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0019920 k( 80) = ( 0.2090909 0.5000000 -0.0000000), wk = 0.0019920 k( 81) = ( 0.2181818 0.5000000 -0.0000000), wk = 0.0019920 k( 82) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0019920 k( 83) = ( 0.2363636 0.5000000 -0.0000000), wk = 0.0019920 k( 84) = ( 0.2454545 0.5000000 -0.0000000), wk = 0.0019920 k( 85) = ( 0.2545455 0.5000000 -0.0000000), wk = 0.0019920 k( 86) = ( 0.2636364 0.5000000 -0.0000000), wk = 0.0019920 k( 87) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0019920 k( 88) = ( 0.2818182 0.5000000 -0.0000000), wk = 0.0019920 k( 89) = ( 0.2909091 0.5000000 -0.0000000), wk = 0.0019920 k( 90) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0019920 k( 91) = ( 0.3090909 0.5000000 -0.0000000), wk = 0.0019920 k( 92) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0019920 k( 93) = ( 0.3272727 0.5000000 -0.0000000), wk = 0.0019920 k( 94) = ( 0.3363636 0.5000000 -0.0000000), wk = 0.0019920 k( 95) = ( 0.3454546 0.5000000 -0.0000000), wk = 0.0019920 k( 96) = ( 0.3545454 0.5000000 -0.0000000), wk = 0.0019920 k( 97) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0019920 k( 98) = ( 0.3727273 0.5000000 -0.0000000), wk = 0.0019920 k( 99) = ( 0.3818182 0.5000000 -0.0000000), wk = 0.0019920 k( 100) = ( 0.3909091 0.5000000 -0.0000000), wk = 0.0019920 k( 101) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0019920 k( 102) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0019920 k( 103) = ( 0.4181818 0.5000000 -0.0000000), wk = 0.0019920 k( 104) = ( 0.4272727 0.5000000 -0.0000000), wk = 0.0019920 k( 105) = ( 0.4363636 0.5000000 -0.0000000), wk = 0.0019920 k( 106) = ( 0.4454546 0.5000000 -0.0000000), wk = 0.0019920 k( 107) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0019920 k( 108) = ( 0.4636364 0.5000000 -0.0000000), wk = 0.0019920 k( 109) = ( 0.4727273 0.5000000 -0.0000000), wk = 0.0019920 k( 110) = ( 0.4818182 0.5000000 -0.0000000), wk = 0.0019920 k( 111) = ( 0.4909091 0.5000000 -0.0000000), wk = 0.0019920 k( 112) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0019920 k( 113) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0019920 k( 114) = ( 0.4935897 0.4935897 -0.0000000), wk = 0.0019920 k( 115) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0019920 k( 116) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0019920 k( 117) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0019920 k( 118) = ( 0.4679487 0.4679487 -0.0000000), wk = 0.0019920 k( 119) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0019920 k( 120) = ( 0.4551282 0.4551282 -0.0000000), wk = 0.0019920 k( 121) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0019920 k( 122) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0019920 k( 123) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0019920 k( 124) = ( 0.4294872 0.4294872 -0.0000000), wk = 0.0019920 k( 125) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0019920 k( 126) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0019920 k( 127) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0019920 k( 128) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0019920 k( 129) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0019920 k( 130) = ( 0.3910256 0.3910256 -0.0000000), wk = 0.0019920 k( 131) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0019920 k( 132) = ( 0.3782051 0.3782051 -0.0000000), wk = 0.0019920 k( 133) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0019920 k( 134) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0019920 k( 135) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0019920 k( 136) = ( 0.3525641 0.3525641 -0.0000000), wk = 0.0019920 k( 137) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0019920 k( 138) = ( 0.3397436 0.3397436 -0.0000000), wk = 0.0019920 k( 139) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0019920 k( 140) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0019920 k( 141) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0019920 k( 142) = ( 0.3141026 0.3141026 -0.0000000), wk = 0.0019920 k( 143) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0019920 k( 144) = ( 0.3012821 0.3012820 -0.0000000), wk = 0.0019920 k( 145) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0019920 k( 146) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0019920 k( 147) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0019920 k( 148) = ( 0.2756410 0.2756410 -0.0000000), wk = 0.0019920 k( 149) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0019920 k( 150) = ( 0.2628205 0.2628205 -0.0000000), wk = 0.0019920 k( 151) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0019920 k( 152) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0019920 k( 153) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0019920 k( 154) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0019920 k( 155) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0019920 k( 156) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0019920 k( 157) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0019920 k( 158) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0019920 k( 159) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0019920 k( 160) = ( 0.1987180 0.1987179 -0.0000000), wk = 0.0019920 k( 161) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0019920 k( 162) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0019920 k( 163) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0019920 k( 164) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0019920 k( 165) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0019920 k( 166) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0019920 k( 167) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0019920 k( 168) = ( 0.1474359 0.1474359 -0.0000000), wk = 0.0019920 k( 169) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0019920 k( 170) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0019920 k( 171) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0019920 k( 172) = ( 0.1217949 0.1217949 -0.0000000), wk = 0.0019920 k( 173) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0019920 k( 174) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0019920 k( 175) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0019920 k( 176) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0019920 k( 177) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0019920 k( 178) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0019920 k( 179) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0019920 k( 180) = ( 0.0705128 0.0705128 -0.0000000), wk = 0.0019920 k( 181) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0019920 k( 182) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0019920 k( 183) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0019920 k( 184) = ( 0.0448718 0.0448718 -0.0000000), wk = 0.0019920 k( 185) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0019920 k( 186) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0019920 k( 187) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0019920 k( 188) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0019920 k( 189) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0019920 k( 190) = ( 0.0064103 0.0064103 -0.0000000), wk = 0.0019920 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 193) = ( 0.0000000 0.0000000 0.0090655), wk = 0.0019920 k( 194) = ( 0.0000000 0.0000000 0.0181309), wk = 0.0019920 k( 195) = ( 0.0000000 0.0000000 0.0271964), wk = 0.0019920 k( 196) = ( 0.0000000 0.0000000 0.0362619), wk = 0.0019920 k( 197) = ( 0.0000000 0.0000000 0.0453274), wk = 0.0019920 k( 198) = ( 0.0000000 0.0000000 0.0543928), wk = 0.0019920 k( 199) = ( 0.0000000 0.0000000 0.0634583), wk = 0.0019920 k( 200) = ( 0.0000000 0.0000000 0.0725238), wk = 0.0019920 k( 201) = ( 0.0000000 0.0000000 0.0815892), wk = 0.0019920 k( 202) = ( 0.0000000 0.0000000 0.0906547), wk = 0.0019920 k( 203) = ( 0.0000000 0.0000000 0.0997202), wk = 0.0019920 k( 204) = ( 0.0000000 0.0000000 0.1087857), wk = 0.0019920 k( 205) = ( 0.0000000 0.0000000 0.1178511), wk = 0.0019920 k( 206) = ( 0.0000000 0.0000000 0.1269166), wk = 0.0019920 k( 207) = ( 0.0000000 0.0000000 0.1359821), wk = 0.0019920 k( 208) = ( 0.0000000 0.0000000 0.1450475), wk = 0.0019920 k( 209) = ( 0.0000000 0.0000000 0.1541130), wk = 0.0019920 k( 210) = ( 0.0000000 0.0000000 0.1631785), wk = 0.0019920 k( 211) = ( 0.0000000 0.0000000 0.1722440), wk = 0.0019920 k( 212) = ( 0.0000000 0.0000000 0.1813094), wk = 0.0019920 k( 213) = ( 0.0000000 0.0000000 0.1903749), wk = 0.0019920 k( 214) = ( 0.0000000 0.0000000 0.1994404), wk = 0.0019920 k( 215) = ( 0.0000000 0.0000000 0.2085058), wk = 0.0019920 k( 216) = ( 0.0000000 0.0000000 0.2175713), wk = 0.0019920 k( 217) = ( 0.0000000 0.0000000 0.2266368), wk = 0.0019920 k( 218) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0019920 k( 219) = ( 0.0000000 0.0000000 0.2447677), wk = 0.0019920 k( 220) = ( 0.0000000 0.0000000 0.2538332), wk = 0.0019920 k( 221) = ( 0.0000000 0.0000000 0.2628987), wk = 0.0019920 k( 222) = ( 0.0000000 0.0000000 0.2719641), wk = 0.0019920 k( 223) = ( 0.0000000 0.0000000 0.2810296), wk = 0.0019920 k( 224) = ( 0.0000000 0.0000000 0.2900951), wk = 0.0019920 k( 225) = ( 0.0000000 0.0000000 0.2991606), wk = 0.0019920 k( 226) = ( 0.0000000 0.0000000 0.3082260), wk = 0.0019920 k( 227) = ( 0.0000000 0.0000000 0.3172915), wk = 0.0019920 k( 228) = ( 0.0000000 0.0000000 0.3263570), wk = 0.0019920 k( 229) = ( 0.0000000 0.0000000 0.3354224), wk = 0.0019920 k( 230) = ( 0.0000000 0.0000000 0.3444879), wk = 0.0019920 k( 231) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0019920 k( 232) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0019920 k( 233) = ( 0.0000000 0.0090909 0.3535534), wk = 0.0019920 k( 234) = ( 0.0000000 0.0181818 0.3535534), wk = 0.0019920 k( 235) = ( 0.0000000 0.0272727 0.3535534), wk = 0.0019920 k( 236) = ( 0.0000000 0.0363636 0.3535534), wk = 0.0019920 k( 237) = ( 0.0000000 0.0454546 0.3535534), wk = 0.0019920 k( 238) = ( 0.0000000 0.0545455 0.3535534), wk = 0.0019920 k( 239) = ( 0.0000000 0.0636364 0.3535534), wk = 0.0019920 k( 240) = ( 0.0000000 0.0727273 0.3535534), wk = 0.0019920 k( 241) = ( 0.0000000 0.0818182 0.3535534), wk = 0.0019920 k( 242) = ( 0.0000000 0.0909091 0.3535534), wk = 0.0019920 k( 243) = ( 0.0000000 0.1000000 0.3535534), wk = 0.0019920 k( 244) = ( 0.0000000 0.1090909 0.3535534), wk = 0.0019920 k( 245) = ( 0.0000000 0.1181818 0.3535534), wk = 0.0019920 k( 246) = ( 0.0000000 0.1272727 0.3535534), wk = 0.0019920 k( 247) = ( 0.0000000 0.1363636 0.3535534), wk = 0.0019920 k( 248) = ( 0.0000000 0.1454545 0.3535534), wk = 0.0019920 k( 249) = ( 0.0000000 0.1545455 0.3535534), wk = 0.0019920 k( 250) = ( 0.0000000 0.1636364 0.3535534), wk = 0.0019920 k( 251) = ( 0.0000000 0.1727273 0.3535534), wk = 0.0019920 k( 252) = ( 0.0000000 0.1818182 0.3535534), wk = 0.0019920 k( 253) = ( 0.0000000 0.1909091 0.3535534), wk = 0.0019920 k( 254) = ( 0.0000000 0.2000000 0.3535534), wk = 0.0019920 k( 255) = ( 0.0000000 0.2090909 0.3535534), wk = 0.0019920 k( 256) = ( 0.0000000 0.2181818 0.3535534), wk = 0.0019920 k( 257) = ( 0.0000000 0.2272727 0.3535534), wk = 0.0019920 k( 258) = ( 0.0000000 0.2363636 0.3535534), wk = 0.0019920 k( 259) = ( 0.0000000 0.2454545 0.3535534), wk = 0.0019920 k( 260) = ( 0.0000000 0.2545455 0.3535534), wk = 0.0019920 k( 261) = ( 0.0000000 0.2636364 0.3535534), wk = 0.0019920 k( 262) = ( 0.0000000 0.2727273 0.3535534), wk = 0.0019920 k( 263) = ( 0.0000000 0.2818182 0.3535534), wk = 0.0019920 k( 264) = ( 0.0000000 0.2909091 0.3535534), wk = 0.0019920 k( 265) = ( 0.0000000 0.3000000 0.3535534), wk = 0.0019920 k( 266) = ( 0.0000000 0.3090909 0.3535534), wk = 0.0019920 k( 267) = ( 0.0000000 0.3181818 0.3535534), wk = 0.0019920 k( 268) = ( 0.0000000 0.3272727 0.3535534), wk = 0.0019920 k( 269) = ( 0.0000000 0.3363636 0.3535534), wk = 0.0019920 k( 270) = ( 0.0000000 0.3454546 0.3535534), wk = 0.0019920 k( 271) = ( 0.0000000 0.3545454 0.3535534), wk = 0.0019920 k( 272) = ( 0.0000000 0.3636364 0.3535534), wk = 0.0019920 k( 273) = ( 0.0000000 0.3727273 0.3535534), wk = 0.0019920 k( 274) = ( 0.0000000 0.3818182 0.3535534), wk = 0.0019920 k( 275) = ( 0.0000000 0.3909091 0.3535534), wk = 0.0019920 k( 276) = ( 0.0000000 0.4000000 0.3535534), wk = 0.0019920 k( 277) = ( 0.0000000 0.4090909 0.3535534), wk = 0.0019920 k( 278) = ( 0.0000000 0.4181818 0.3535534), wk = 0.0019920 k( 279) = ( 0.0000000 0.4272727 0.3535534), wk = 0.0019920 k( 280) = ( 0.0000000 0.4363636 0.3535534), wk = 0.0019920 k( 281) = ( 0.0000000 0.4454546 0.3535534), wk = 0.0019920 k( 282) = ( 0.0000000 0.4545455 0.3535534), wk = 0.0019920 k( 283) = ( 0.0000000 0.4636364 0.3535534), wk = 0.0019920 k( 284) = ( 0.0000000 0.4727273 0.3535534), wk = 0.0019920 k( 285) = ( 0.0000000 0.4818182 0.3535534), wk = 0.0019920 k( 286) = ( 0.0000000 0.4909091 0.3535534), wk = 0.0019920 k( 287) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0019920 k( 288) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0019920 k( 289) = ( 0.0090909 0.5000000 0.3535534), wk = 0.0019920 k( 290) = ( 0.0181818 0.5000000 0.3535534), wk = 0.0019920 k( 291) = ( 0.0272727 0.5000000 0.3535534), wk = 0.0019920 k( 292) = ( 0.0363636 0.5000000 0.3535534), wk = 0.0019920 k( 293) = ( 0.0454546 0.5000000 0.3535534), wk = 0.0019920 k( 294) = ( 0.0545455 0.5000000 0.3535534), wk = 0.0019920 k( 295) = ( 0.0636364 0.5000000 0.3535534), wk = 0.0019920 k( 296) = ( 0.0727273 0.5000000 0.3535534), wk = 0.0019920 k( 297) = ( 0.0818182 0.5000000 0.3535534), wk = 0.0019920 k( 298) = ( 0.0909091 0.5000000 0.3535534), wk = 0.0019920 k( 299) = ( 0.1000000 0.5000000 0.3535534), wk = 0.0019920 k( 300) = ( 0.1090909 0.5000000 0.3535534), wk = 0.0019920 k( 301) = ( 0.1181818 0.5000000 0.3535534), wk = 0.0019920 k( 302) = ( 0.1272727 0.5000000 0.3535534), wk = 0.0019920 k( 303) = ( 0.1363636 0.5000000 0.3535534), wk = 0.0019920 k( 304) = ( 0.1454545 0.5000000 0.3535534), wk = 0.0019920 k( 305) = ( 0.1545455 0.5000000 0.3535534), wk = 0.0019920 k( 306) = ( 0.1636364 0.5000000 0.3535534), wk = 0.0019920 k( 307) = ( 0.1727273 0.5000000 0.3535534), wk = 0.0019920 k( 308) = ( 0.1818182 0.5000000 0.3535534), wk = 0.0019920 k( 309) = ( 0.1909091 0.5000000 0.3535534), wk = 0.0019920 k( 310) = ( 0.2000000 0.5000000 0.3535534), wk = 0.0019920 k( 311) = ( 0.2090909 0.5000000 0.3535534), wk = 0.0019920 k( 312) = ( 0.2181818 0.5000000 0.3535534), wk = 0.0019920 k( 313) = ( 0.2272727 0.5000000 0.3535534), wk = 0.0019920 k( 314) = ( 0.2363636 0.5000000 0.3535534), wk = 0.0019920 k( 315) = ( 0.2454545 0.5000000 0.3535534), wk = 0.0019920 k( 316) = ( 0.2545455 0.5000000 0.3535534), wk = 0.0019920 k( 317) = ( 0.2636364 0.5000000 0.3535534), wk = 0.0019920 k( 318) = ( 0.2727273 0.5000000 0.3535534), wk = 0.0019920 k( 319) = ( 0.2818182 0.5000000 0.3535534), wk = 0.0019920 k( 320) = ( 0.2909091 0.5000000 0.3535534), wk = 0.0019920 k( 321) = ( 0.3000000 0.5000000 0.3535534), wk = 0.0019920 k( 322) = ( 0.3090909 0.5000000 0.3535534), wk = 0.0019920 k( 323) = ( 0.3181818 0.5000000 0.3535534), wk = 0.0019920 k( 324) = ( 0.3272727 0.5000000 0.3535534), wk = 0.0019920 k( 325) = ( 0.3363636 0.5000000 0.3535534), wk = 0.0019920 k( 326) = ( 0.3454546 0.5000000 0.3535534), wk = 0.0019920 k( 327) = ( 0.3545454 0.5000000 0.3535534), wk = 0.0019920 k( 328) = ( 0.3636364 0.5000000 0.3535534), wk = 0.0019920 k( 329) = ( 0.3727273 0.5000000 0.3535534), wk = 0.0019920 k( 330) = ( 0.3818182 0.5000000 0.3535534), wk = 0.0019920 k( 331) = ( 0.3909091 0.5000000 0.3535534), wk = 0.0019920 k( 332) = ( 0.4000000 0.5000000 0.3535534), wk = 0.0019920 k( 333) = ( 0.4090909 0.5000000 0.3535534), wk = 0.0019920 k( 334) = ( 0.4181818 0.5000000 0.3535534), wk = 0.0019920 k( 335) = ( 0.4272727 0.5000000 0.3535534), wk = 0.0019920 k( 336) = ( 0.4363636 0.5000000 0.3535534), wk = 0.0019920 k( 337) = ( 0.4454546 0.5000000 0.3535534), wk = 0.0019920 k( 338) = ( 0.4545455 0.5000000 0.3535534), wk = 0.0019920 k( 339) = ( 0.4636364 0.5000000 0.3535534), wk = 0.0019920 k( 340) = ( 0.4727273 0.5000000 0.3535534), wk = 0.0019920 k( 341) = ( 0.4818182 0.5000000 0.3535534), wk = 0.0019920 k( 342) = ( 0.4909091 0.5000000 0.3535534), wk = 0.0019920 k( 343) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0019920 k( 344) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0019920 k( 345) = ( 0.4935897 0.4935897 0.3535534), wk = 0.0019920 k( 346) = ( 0.4871795 0.4871795 0.3535534), wk = 0.0019920 k( 347) = ( 0.4807692 0.4807692 0.3535534), wk = 0.0019920 k( 348) = ( 0.4743590 0.4743590 0.3535534), wk = 0.0019920 k( 349) = ( 0.4679487 0.4679487 0.3535534), wk = 0.0019920 k( 350) = ( 0.4615385 0.4615385 0.3535534), wk = 0.0019920 k( 351) = ( 0.4551282 0.4551282 0.3535534), wk = 0.0019920 k( 352) = ( 0.4487179 0.4487179 0.3535534), wk = 0.0019920 k( 353) = ( 0.4423077 0.4423077 0.3535534), wk = 0.0019920 k( 354) = ( 0.4358974 0.4358974 0.3535534), wk = 0.0019920 k( 355) = ( 0.4294872 0.4294872 0.3535534), wk = 0.0019920 k( 356) = ( 0.4230769 0.4230769 0.3535534), wk = 0.0019920 k( 357) = ( 0.4166667 0.4166667 0.3535534), wk = 0.0019920 k( 358) = ( 0.4102564 0.4102564 0.3535534), wk = 0.0019920 k( 359) = ( 0.4038462 0.4038461 0.3535534), wk = 0.0019920 k( 360) = ( 0.3974359 0.3974359 0.3535534), wk = 0.0019920 k( 361) = ( 0.3910256 0.3910256 0.3535534), wk = 0.0019920 k( 362) = ( 0.3846154 0.3846154 0.3535534), wk = 0.0019920 k( 363) = ( 0.3782051 0.3782051 0.3535534), wk = 0.0019920 k( 364) = ( 0.3717949 0.3717949 0.3535534), wk = 0.0019920 k( 365) = ( 0.3653846 0.3653846 0.3535534), wk = 0.0019920 k( 366) = ( 0.3589744 0.3589744 0.3535534), wk = 0.0019920 k( 367) = ( 0.3525641 0.3525641 0.3535534), wk = 0.0019920 k( 368) = ( 0.3461538 0.3461538 0.3535534), wk = 0.0019920 k( 369) = ( 0.3397436 0.3397436 0.3535534), wk = 0.0019920 k( 370) = ( 0.3333333 0.3333333 0.3535534), wk = 0.0019920 k( 371) = ( 0.3269231 0.3269231 0.3535534), wk = 0.0019920 k( 372) = ( 0.3205128 0.3205128 0.3535534), wk = 0.0019920 k( 373) = ( 0.3141026 0.3141026 0.3535534), wk = 0.0019920 k( 374) = ( 0.3076923 0.3076923 0.3535534), wk = 0.0019920 k( 375) = ( 0.3012821 0.3012820 0.3535534), wk = 0.0019920 k( 376) = ( 0.2948718 0.2948718 0.3535534), wk = 0.0019920 k( 377) = ( 0.2884615 0.2884615 0.3535534), wk = 0.0019920 k( 378) = ( 0.2820513 0.2820513 0.3535534), wk = 0.0019920 k( 379) = ( 0.2756410 0.2756410 0.3535534), wk = 0.0019920 k( 380) = ( 0.2692308 0.2692308 0.3535534), wk = 0.0019920 k( 381) = ( 0.2628205 0.2628205 0.3535534), wk = 0.0019920 k( 382) = ( 0.2564103 0.2564103 0.3535534), wk = 0.0019920 k( 383) = ( 0.2500000 0.2500000 0.3535534), wk = 0.0019920 k( 384) = ( 0.2435897 0.2435897 0.3535534), wk = 0.0019920 k( 385) = ( 0.2371795 0.2371795 0.3535534), wk = 0.0019920 k( 386) = ( 0.2307692 0.2307692 0.3535534), wk = 0.0019920 k( 387) = ( 0.2243590 0.2243590 0.3535534), wk = 0.0019920 k( 388) = ( 0.2179487 0.2179487 0.3535534), wk = 0.0019920 k( 389) = ( 0.2115385 0.2115385 0.3535534), wk = 0.0019920 k( 390) = ( 0.2051282 0.2051282 0.3535534), wk = 0.0019920 k( 391) = ( 0.1987180 0.1987179 0.3535534), wk = 0.0019920 k( 392) = ( 0.1923077 0.1923077 0.3535534), wk = 0.0019920 k( 393) = ( 0.1858974 0.1858974 0.3535534), wk = 0.0019920 k( 394) = ( 0.1794872 0.1794872 0.3535534), wk = 0.0019920 k( 395) = ( 0.1730769 0.1730769 0.3535534), wk = 0.0019920 k( 396) = ( 0.1666667 0.1666667 0.3535534), wk = 0.0019920 k( 397) = ( 0.1602564 0.1602564 0.3535534), wk = 0.0019920 k( 398) = ( 0.1538461 0.1538461 0.3535534), wk = 0.0019920 k( 399) = ( 0.1474359 0.1474359 0.3535534), wk = 0.0019920 k( 400) = ( 0.1410256 0.1410256 0.3535534), wk = 0.0019920 k( 401) = ( 0.1346154 0.1346154 0.3535534), wk = 0.0019920 k( 402) = ( 0.1282051 0.1282051 0.3535534), wk = 0.0019920 k( 403) = ( 0.1217949 0.1217949 0.3535534), wk = 0.0019920 k( 404) = ( 0.1153846 0.1153846 0.3535534), wk = 0.0019920 k( 405) = ( 0.1089744 0.1089744 0.3535534), wk = 0.0019920 k( 406) = ( 0.1025641 0.1025641 0.3535534), wk = 0.0019920 k( 407) = ( 0.0961538 0.0961538 0.3535534), wk = 0.0019920 k( 408) = ( 0.0897436 0.0897436 0.3535534), wk = 0.0019920 k( 409) = ( 0.0833333 0.0833333 0.3535534), wk = 0.0019920 k( 410) = ( 0.0769231 0.0769231 0.3535534), wk = 0.0019920 k( 411) = ( 0.0705128 0.0705128 0.3535534), wk = 0.0019920 k( 412) = ( 0.0641026 0.0641026 0.3535534), wk = 0.0019920 k( 413) = ( 0.0576923 0.0576923 0.3535534), wk = 0.0019920 k( 414) = ( 0.0512821 0.0512820 0.3535534), wk = 0.0019920 k( 415) = ( 0.0448718 0.0448718 0.3535534), wk = 0.0019920 k( 416) = ( 0.0384615 0.0384615 0.3535534), wk = 0.0019920 k( 417) = ( 0.0320513 0.0320513 0.3535534), wk = 0.0019920 k( 418) = ( 0.0256410 0.0256410 0.3535534), wk = 0.0019920 k( 419) = ( 0.0192308 0.0192308 0.3535534), wk = 0.0019920 k( 420) = ( 0.0128205 0.0128205 0.3535534), wk = 0.0019920 k( 421) = ( 0.0064103 0.0064103 0.3535534), wk = 0.0019920 k( 422) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0019920 k( 423) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0019920 k( 424) = ( 0.0000000 0.5000000 0.0090655), wk = 0.0019920 k( 425) = ( 0.0000000 0.5000000 0.0181309), wk = 0.0019920 k( 426) = ( 0.0000000 0.5000000 0.0271964), wk = 0.0019920 k( 427) = ( 0.0000000 0.5000000 0.0362619), wk = 0.0019920 k( 428) = ( 0.0000000 0.5000000 0.0453274), wk = 0.0019920 k( 429) = ( 0.0000000 0.5000000 0.0543928), wk = 0.0019920 k( 430) = ( 0.0000000 0.5000000 0.0634583), wk = 0.0019920 k( 431) = ( 0.0000000 0.5000000 0.0725238), wk = 0.0019920 k( 432) = ( 0.0000000 0.5000000 0.0815892), wk = 0.0019920 k( 433) = ( 0.0000000 0.5000000 0.0906547), wk = 0.0019920 k( 434) = ( 0.0000000 0.5000000 0.0997202), wk = 0.0019920 k( 435) = ( 0.0000000 0.5000000 0.1087857), wk = 0.0019920 k( 436) = ( 0.0000000 0.5000000 0.1178511), wk = 0.0019920 k( 437) = ( 0.0000000 0.5000000 0.1269166), wk = 0.0019920 k( 438) = ( 0.0000000 0.5000000 0.1359821), wk = 0.0019920 k( 439) = ( 0.0000000 0.5000000 0.1450475), wk = 0.0019920 k( 440) = ( 0.0000000 0.5000000 0.1541130), wk = 0.0019920 k( 441) = ( 0.0000000 0.5000000 0.1631785), wk = 0.0019920 k( 442) = ( 0.0000000 0.5000000 0.1722440), wk = 0.0019920 k( 443) = ( 0.0000000 0.5000000 0.1813094), wk = 0.0019920 k( 444) = ( 0.0000000 0.5000000 0.1903749), wk = 0.0019920 k( 445) = ( 0.0000000 0.5000000 0.1994404), wk = 0.0019920 k( 446) = ( 0.0000000 0.5000000 0.2085058), wk = 0.0019920 k( 447) = ( 0.0000000 0.5000000 0.2175713), wk = 0.0019920 k( 448) = ( 0.0000000 0.5000000 0.2266368), wk = 0.0019920 k( 449) = ( 0.0000000 0.5000000 0.2357023), wk = 0.0019920 k( 450) = ( 0.0000000 0.5000000 0.2447677), wk = 0.0019920 k( 451) = ( 0.0000000 0.5000000 0.2538332), wk = 0.0019920 k( 452) = ( 0.0000000 0.5000000 0.2628987), wk = 0.0019920 k( 453) = ( 0.0000000 0.5000000 0.2719641), wk = 0.0019920 k( 454) = ( 0.0000000 0.5000000 0.2810296), wk = 0.0019920 k( 455) = ( 0.0000000 0.5000000 0.2900951), wk = 0.0019920 k( 456) = ( 0.0000000 0.5000000 0.2991606), wk = 0.0019920 k( 457) = ( 0.0000000 0.5000000 0.3082260), wk = 0.0019920 k( 458) = ( 0.0000000 0.5000000 0.3172915), wk = 0.0019920 k( 459) = ( 0.0000000 0.5000000 0.3263570), wk = 0.0019920 k( 460) = ( 0.0000000 0.5000000 0.3354224), wk = 0.0019920 k( 461) = ( 0.0000000 0.5000000 0.3444879), wk = 0.0019920 k( 462) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0019920 k( 463) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0019920 k( 464) = ( 0.5000000 0.5000000 0.0090655), wk = 0.0019920 k( 465) = ( 0.5000000 0.5000000 0.0181309), wk = 0.0019920 k( 466) = ( 0.5000000 0.5000000 0.0271964), wk = 0.0019920 k( 467) = ( 0.5000000 0.5000000 0.0362619), wk = 0.0019920 k( 468) = ( 0.5000000 0.5000000 0.0453274), wk = 0.0019920 k( 469) = ( 0.5000000 0.5000000 0.0543928), wk = 0.0019920 k( 470) = ( 0.5000000 0.5000000 0.0634583), wk = 0.0019920 k( 471) = ( 0.5000000 0.5000000 0.0725238), wk = 0.0019920 k( 472) = ( 0.5000000 0.5000000 0.0815892), wk = 0.0019920 k( 473) = ( 0.5000000 0.5000000 0.0906547), wk = 0.0019920 k( 474) = ( 0.5000000 0.5000000 0.0997202), wk = 0.0019920 k( 475) = ( 0.5000000 0.5000000 0.1087857), wk = 0.0019920 k( 476) = ( 0.5000000 0.5000000 0.1178511), wk = 0.0019920 k( 477) = ( 0.5000000 0.5000000 0.1269166), wk = 0.0019920 k( 478) = ( 0.5000000 0.5000000 0.1359821), wk = 0.0019920 k( 479) = ( 0.5000000 0.5000000 0.1450475), wk = 0.0019920 k( 480) = ( 0.5000000 0.5000000 0.1541130), wk = 0.0019920 k( 481) = ( 0.5000000 0.5000000 0.1631785), wk = 0.0019920 k( 482) = ( 0.5000000 0.5000000 0.1722440), wk = 0.0019920 k( 483) = ( 0.5000000 0.5000000 0.1813094), wk = 0.0019920 k( 484) = ( 0.5000000 0.5000000 0.1903749), wk = 0.0019920 k( 485) = ( 0.5000000 0.5000000 0.1994404), wk = 0.0019920 k( 486) = ( 0.5000000 0.5000000 0.2085058), wk = 0.0019920 k( 487) = ( 0.5000000 0.5000000 0.2175713), wk = 0.0019920 k( 488) = ( 0.5000000 0.5000000 0.2266368), wk = 0.0019920 k( 489) = ( 0.5000000 0.5000000 0.2357023), wk = 0.0019920 k( 490) = ( 0.5000000 0.5000000 0.2447677), wk = 0.0019920 k( 491) = ( 0.5000000 0.5000000 0.2538332), wk = 0.0019920 k( 492) = ( 0.5000000 0.5000000 0.2628987), wk = 0.0019920 k( 493) = ( 0.5000000 0.5000000 0.2719641), wk = 0.0019920 k( 494) = ( 0.5000000 0.5000000 0.2810296), wk = 0.0019920 k( 495) = ( 0.5000000 0.5000000 0.2900951), wk = 0.0019920 k( 496) = ( 0.5000000 0.5000000 0.2991606), wk = 0.0019920 k( 497) = ( 0.5000000 0.5000000 0.3082260), wk = 0.0019920 k( 498) = ( 0.5000000 0.5000000 0.3172915), wk = 0.0019920 k( 499) = ( 0.5000000 0.5000000 0.3263570), wk = 0.0019920 k( 500) = ( 0.5000000 0.5000000 0.3354224), wk = 0.0019920 k( 501) = ( 0.5000000 0.5000000 0.3444879), wk = 0.0019920 k( 502) = ( 0.5000000 0.5000000 0.3535534), wk = 0.0019920 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 2) = ( 0.0000000 0.0090909 0.0000000), wk = 0.0019920 k( 3) = ( 0.0000000 0.0181818 0.0000000), wk = 0.0019920 k( 4) = ( 0.0000000 0.0272727 0.0000000), wk = 0.0019920 k( 5) = ( 0.0000000 0.0363636 0.0000000), wk = 0.0019920 k( 6) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0019920 k( 7) = ( 0.0000000 0.0545455 0.0000000), wk = 0.0019920 k( 8) = ( 0.0000000 0.0636364 0.0000000), wk = 0.0019920 k( 9) = ( 0.0000000 0.0727273 0.0000000), wk = 0.0019920 k( 10) = ( 0.0000000 0.0818182 0.0000000), wk = 0.0019920 k( 11) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0019920 k( 12) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0019920 k( 13) = ( 0.0000000 0.1090909 0.0000000), wk = 0.0019920 k( 14) = ( 0.0000000 0.1181818 0.0000000), wk = 0.0019920 k( 15) = ( 0.0000000 0.1272727 0.0000000), wk = 0.0019920 k( 16) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0019920 k( 17) = ( 0.0000000 0.1454545 0.0000000), wk = 0.0019920 k( 18) = ( 0.0000000 0.1545455 0.0000000), wk = 0.0019920 k( 19) = ( 0.0000000 0.1636364 0.0000000), wk = 0.0019920 k( 20) = ( 0.0000000 0.1727273 0.0000000), wk = 0.0019920 k( 21) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0019920 k( 22) = ( 0.0000000 0.1909091 0.0000000), wk = 0.0019920 k( 23) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0019920 k( 24) = ( 0.0000000 0.2090909 0.0000000), wk = 0.0019920 k( 25) = ( 0.0000000 0.2181818 0.0000000), wk = 0.0019920 k( 26) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0019920 k( 27) = ( 0.0000000 0.2363636 0.0000000), wk = 0.0019920 k( 28) = ( 0.0000000 0.2454545 0.0000000), wk = 0.0019920 k( 29) = ( 0.0000000 0.2545455 0.0000000), wk = 0.0019920 k( 30) = ( 0.0000000 0.2636364 0.0000000), wk = 0.0019920 k( 31) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0019920 k( 32) = ( 0.0000000 0.2818182 0.0000000), wk = 0.0019920 k( 33) = ( 0.0000000 0.2909091 0.0000000), wk = 0.0019920 k( 34) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0019920 k( 35) = ( 0.0000000 0.3090909 0.0000000), wk = 0.0019920 k( 36) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0019920 k( 37) = ( 0.0000000 0.3272727 0.0000000), wk = 0.0019920 k( 38) = ( 0.0000000 0.3363636 0.0000000), wk = 0.0019920 k( 39) = ( 0.0000000 0.3454546 0.0000000), wk = 0.0019920 k( 40) = ( 0.0000000 0.3545454 0.0000000), wk = 0.0019920 k( 41) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0019920 k( 42) = ( 0.0000000 0.3727273 0.0000000), wk = 0.0019920 k( 43) = ( 0.0000000 0.3818182 0.0000000), wk = 0.0019920 k( 44) = ( 0.0000000 0.3909091 0.0000000), wk = 0.0019920 k( 45) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0019920 k( 46) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0019920 k( 47) = ( 0.0000000 0.4181818 0.0000000), wk = 0.0019920 k( 48) = ( 0.0000000 0.4272727 0.0000000), wk = 0.0019920 k( 49) = ( 0.0000000 0.4363636 0.0000000), wk = 0.0019920 k( 50) = ( 0.0000000 0.4454546 0.0000000), wk = 0.0019920 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0019920 k( 52) = ( 0.0000000 0.4636364 0.0000000), wk = 0.0019920 k( 53) = ( 0.0000000 0.4727273 0.0000000), wk = 0.0019920 k( 54) = ( 0.0000000 0.4818182 0.0000000), wk = 0.0019920 k( 55) = ( 0.0000000 0.4909091 0.0000000), wk = 0.0019920 k( 56) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0019920 k( 57) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0019920 k( 58) = ( 0.0090909 0.5000000 0.0000000), wk = 0.0019920 k( 59) = ( 0.0181818 0.5000000 0.0000000), wk = 0.0019920 k( 60) = ( 0.0272727 0.5000000 0.0000000), wk = 0.0019920 k( 61) = ( 0.0363636 0.5000000 0.0000000), wk = 0.0019920 k( 62) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0019920 k( 63) = ( 0.0545455 0.5000000 0.0000000), wk = 0.0019920 k( 64) = ( 0.0636364 0.5000000 0.0000000), wk = 0.0019920 k( 65) = ( 0.0727273 0.5000000 0.0000000), wk = 0.0019920 k( 66) = ( 0.0818182 0.5000000 0.0000000), wk = 0.0019920 k( 67) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0019920 k( 68) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0019920 k( 69) = ( 0.1090909 0.5000000 0.0000000), wk = 0.0019920 k( 70) = ( 0.1181818 0.5000000 0.0000000), wk = 0.0019920 k( 71) = ( 0.1272727 0.5000000 0.0000000), wk = 0.0019920 k( 72) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0019920 k( 73) = ( 0.1454545 0.5000000 0.0000000), wk = 0.0019920 k( 74) = ( 0.1545455 0.5000000 0.0000000), wk = 0.0019920 k( 75) = ( 0.1636364 0.5000000 0.0000000), wk = 0.0019920 k( 76) = ( 0.1727273 0.5000000 0.0000000), wk = 0.0019920 k( 77) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0019920 k( 78) = ( 0.1909091 0.5000000 0.0000000), wk = 0.0019920 k( 79) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0019920 k( 80) = ( 0.2090909 0.5000000 0.0000000), wk = 0.0019920 k( 81) = ( 0.2181818 0.5000000 0.0000000), wk = 0.0019920 k( 82) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0019920 k( 83) = ( 0.2363636 0.5000000 0.0000000), wk = 0.0019920 k( 84) = ( 0.2454545 0.5000000 0.0000000), wk = 0.0019920 k( 85) = ( 0.2545455 0.5000000 0.0000000), wk = 0.0019920 k( 86) = ( 0.2636364 0.5000000 0.0000000), wk = 0.0019920 k( 87) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0019920 k( 88) = ( 0.2818182 0.5000000 0.0000000), wk = 0.0019920 k( 89) = ( 0.2909091 0.5000000 0.0000000), wk = 0.0019920 k( 90) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0019920 k( 91) = ( 0.3090909 0.5000000 0.0000000), wk = 0.0019920 k( 92) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0019920 k( 93) = ( 0.3272727 0.5000000 0.0000000), wk = 0.0019920 k( 94) = ( 0.3363636 0.5000000 0.0000000), wk = 0.0019920 k( 95) = ( 0.3454546 0.5000000 0.0000000), wk = 0.0019920 k( 96) = ( 0.3545454 0.5000000 0.0000000), wk = 0.0019920 k( 97) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0019920 k( 98) = ( 0.3727273 0.5000000 0.0000000), wk = 0.0019920 k( 99) = ( 0.3818182 0.5000000 0.0000000), wk = 0.0019920 k( 100) = ( 0.3909091 0.5000000 0.0000000), wk = 0.0019920 k( 101) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0019920 k( 102) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0019920 k( 103) = ( 0.4181818 0.5000000 0.0000000), wk = 0.0019920 k( 104) = ( 0.4272727 0.5000000 0.0000000), wk = 0.0019920 k( 105) = ( 0.4363636 0.5000000 0.0000000), wk = 0.0019920 k( 106) = ( 0.4454546 0.5000000 0.0000000), wk = 0.0019920 k( 107) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0019920 k( 108) = ( 0.4636364 0.5000000 0.0000000), wk = 0.0019920 k( 109) = ( 0.4727273 0.5000000 0.0000000), wk = 0.0019920 k( 110) = ( 0.4818182 0.5000000 0.0000000), wk = 0.0019920 k( 111) = ( 0.4909091 0.5000000 0.0000000), wk = 0.0019920 k( 112) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0019920 k( 113) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0019920 k( 114) = ( 0.4935897 0.4935897 0.0000000), wk = 0.0019920 k( 115) = ( 0.4871795 0.4871795 0.0000000), wk = 0.0019920 k( 116) = ( 0.4807692 0.4807692 0.0000000), wk = 0.0019920 k( 117) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0019920 k( 118) = ( 0.4679487 0.4679487 0.0000000), wk = 0.0019920 k( 119) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0019920 k( 120) = ( 0.4551282 0.4551282 0.0000000), wk = 0.0019920 k( 121) = ( 0.4487179 0.4487179 0.0000000), wk = 0.0019920 k( 122) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0019920 k( 123) = ( 0.4358974 0.4358974 0.0000000), wk = 0.0019920 k( 124) = ( 0.4294872 0.4294872 0.0000000), wk = 0.0019920 k( 125) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0019920 k( 126) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0019920 k( 127) = ( 0.4102564 0.4102564 0.0000000), wk = 0.0019920 k( 128) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0019920 k( 129) = ( 0.3974359 0.3974359 0.0000000), wk = 0.0019920 k( 130) = ( 0.3910256 0.3910256 0.0000000), wk = 0.0019920 k( 131) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0019920 k( 132) = ( 0.3782051 0.3782051 0.0000000), wk = 0.0019920 k( 133) = ( 0.3717949 0.3717949 0.0000000), wk = 0.0019920 k( 134) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0019920 k( 135) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0019920 k( 136) = ( 0.3525641 0.3525641 0.0000000), wk = 0.0019920 k( 137) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0019920 k( 138) = ( 0.3397436 0.3397436 0.0000000), wk = 0.0019920 k( 139) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0019920 k( 140) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0019920 k( 141) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0019920 k( 142) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0019920 k( 143) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0019920 k( 144) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0019920 k( 145) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0019920 k( 146) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0019920 k( 147) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0019920 k( 148) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0019920 k( 149) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0019920 k( 150) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0019920 k( 151) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0019920 k( 152) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0019920 k( 153) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0019920 k( 154) = ( 0.2371795 0.2371795 0.0000000), wk = 0.0019920 k( 155) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0019920 k( 156) = ( 0.2243590 0.2243590 0.0000000), wk = 0.0019920 k( 157) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0019920 k( 158) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0019920 k( 159) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0019920 k( 160) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0019920 k( 161) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0019920 k( 162) = ( 0.1858974 0.1858974 0.0000000), wk = 0.0019920 k( 163) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0019920 k( 164) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0019920 k( 165) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0019920 k( 166) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0019920 k( 167) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0019920 k( 168) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0019920 k( 169) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0019920 k( 170) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0019920 k( 171) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0019920 k( 172) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0019920 k( 173) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0019920 k( 174) = ( 0.1089744 0.1089744 0.0000000), wk = 0.0019920 k( 175) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0019920 k( 176) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0019920 k( 177) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0019920 k( 178) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0019920 k( 179) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0019920 k( 180) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0019920 k( 181) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0019920 k( 182) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0019920 k( 183) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0019920 k( 184) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0019920 k( 185) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0019920 k( 186) = ( 0.0320513 0.0320513 0.0000000), wk = 0.0019920 k( 187) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0019920 k( 188) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0019920 k( 189) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0019920 k( 190) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0019920 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019920 k( 193) = ( 0.0000000 0.0000000 0.0128205), wk = 0.0019920 k( 194) = ( 0.0000000 0.0000000 0.0256410), wk = 0.0019920 k( 195) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0019920 k( 196) = ( 0.0000000 0.0000000 0.0512820), wk = 0.0019920 k( 197) = ( 0.0000000 0.0000000 0.0641026), wk = 0.0019920 k( 198) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0019920 k( 199) = ( 0.0000000 0.0000000 0.0897436), wk = 0.0019920 k( 200) = ( 0.0000000 0.0000000 0.1025641), wk = 0.0019920 k( 201) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0019920 k( 202) = ( 0.0000000 0.0000000 0.1282051), wk = 0.0019920 k( 203) = ( 0.0000000 0.0000000 0.1410256), wk = 0.0019920 k( 204) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0019920 k( 205) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0019920 k( 206) = ( 0.0000000 0.0000000 0.1794872), wk = 0.0019920 k( 207) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0019920 k( 208) = ( 0.0000000 0.0000000 0.2051282), wk = 0.0019920 k( 209) = ( 0.0000000 0.0000000 0.2179487), wk = 0.0019920 k( 210) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0019920 k( 211) = ( 0.0000000 0.0000000 0.2435897), wk = 0.0019920 k( 212) = ( 0.0000000 0.0000000 0.2564103), wk = 0.0019920 k( 213) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0019920 k( 214) = ( 0.0000000 0.0000000 0.2820513), wk = 0.0019920 k( 215) = ( 0.0000000 0.0000000 0.2948718), wk = 0.0019920 k( 216) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0019920 k( 217) = ( 0.0000000 0.0000000 0.3205128), wk = 0.0019920 k( 218) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0019920 k( 219) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0019920 k( 220) = ( 0.0000000 0.0000000 0.3589744), wk = 0.0019920 k( 221) = ( 0.0000000 0.0000000 0.3717949), wk = 0.0019920 k( 222) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0019920 k( 223) = ( 0.0000000 0.0000000 0.3974359), wk = 0.0019920 k( 224) = ( 0.0000000 0.0000000 0.4102564), wk = 0.0019920 k( 225) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0019920 k( 226) = ( 0.0000000 0.0000000 0.4358974), wk = 0.0019920 k( 227) = ( 0.0000000 0.0000000 0.4487179), wk = 0.0019920 k( 228) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0019920 k( 229) = ( 0.0000000 0.0000000 0.4743590), wk = 0.0019920 k( 230) = ( 0.0000000 0.0000000 0.4871795), wk = 0.0019920 k( 231) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0019920 k( 232) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0019920 k( 233) = ( 0.0000000 0.0090909 0.5000000), wk = 0.0019920 k( 234) = ( 0.0000000 0.0181818 0.5000000), wk = 0.0019920 k( 235) = ( 0.0000000 0.0272727 0.5000000), wk = 0.0019920 k( 236) = ( 0.0000000 0.0363636 0.5000000), wk = 0.0019920 k( 237) = ( 0.0000000 0.0454546 0.5000000), wk = 0.0019920 k( 238) = ( 0.0000000 0.0545455 0.5000000), wk = 0.0019920 k( 239) = ( 0.0000000 0.0636364 0.5000000), wk = 0.0019920 k( 240) = ( 0.0000000 0.0727273 0.5000000), wk = 0.0019920 k( 241) = ( 0.0000000 0.0818182 0.5000000), wk = 0.0019920 k( 242) = ( 0.0000000 0.0909091 0.5000000), wk = 0.0019920 k( 243) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0019920 k( 244) = ( 0.0000000 0.1090909 0.5000000), wk = 0.0019920 k( 245) = ( 0.0000000 0.1181818 0.5000000), wk = 0.0019920 k( 246) = ( 0.0000000 0.1272727 0.5000000), wk = 0.0019920 k( 247) = ( 0.0000000 0.1363636 0.5000000), wk = 0.0019920 k( 248) = ( 0.0000000 0.1454545 0.5000000), wk = 0.0019920 k( 249) = ( 0.0000000 0.1545455 0.5000000), wk = 0.0019920 k( 250) = ( 0.0000000 0.1636364 0.5000000), wk = 0.0019920 k( 251) = ( 0.0000000 0.1727273 0.5000000), wk = 0.0019920 k( 252) = ( 0.0000000 0.1818182 0.5000000), wk = 0.0019920 k( 253) = ( 0.0000000 0.1909091 0.5000000), wk = 0.0019920 k( 254) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0019920 k( 255) = ( 0.0000000 0.2090909 0.5000000), wk = 0.0019920 k( 256) = ( 0.0000000 0.2181818 0.5000000), wk = 0.0019920 k( 257) = ( 0.0000000 0.2272727 0.5000000), wk = 0.0019920 k( 258) = ( 0.0000000 0.2363636 0.5000000), wk = 0.0019920 k( 259) = ( 0.0000000 0.2454545 0.5000000), wk = 0.0019920 k( 260) = ( 0.0000000 0.2545455 0.5000000), wk = 0.0019920 k( 261) = ( 0.0000000 0.2636364 0.5000000), wk = 0.0019920 k( 262) = ( 0.0000000 0.2727273 0.5000000), wk = 0.0019920 k( 263) = ( 0.0000000 0.2818182 0.5000000), wk = 0.0019920 k( 264) = ( 0.0000000 0.2909091 0.5000000), wk = 0.0019920 k( 265) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0019920 k( 266) = ( 0.0000000 0.3090909 0.5000000), wk = 0.0019920 k( 267) = ( 0.0000000 0.3181818 0.5000000), wk = 0.0019920 k( 268) = ( 0.0000000 0.3272727 0.5000000), wk = 0.0019920 k( 269) = ( 0.0000000 0.3363636 0.5000000), wk = 0.0019920 k( 270) = ( 0.0000000 0.3454546 0.5000000), wk = 0.0019920 k( 271) = ( 0.0000000 0.3545454 0.5000000), wk = 0.0019920 k( 272) = ( 0.0000000 0.3636364 0.5000000), wk = 0.0019920 k( 273) = ( 0.0000000 0.3727273 0.5000000), wk = 0.0019920 k( 274) = ( 0.0000000 0.3818182 0.5000000), wk = 0.0019920 k( 275) = ( 0.0000000 0.3909091 0.5000000), wk = 0.0019920 k( 276) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0019920 k( 277) = ( 0.0000000 0.4090909 0.5000000), wk = 0.0019920 k( 278) = ( 0.0000000 0.4181818 0.5000000), wk = 0.0019920 k( 279) = ( 0.0000000 0.4272727 0.5000000), wk = 0.0019920 k( 280) = ( 0.0000000 0.4363636 0.5000000), wk = 0.0019920 k( 281) = ( 0.0000000 0.4454546 0.5000000), wk = 0.0019920 k( 282) = ( 0.0000000 0.4545455 0.5000000), wk = 0.0019920 k( 283) = ( 0.0000000 0.4636364 0.5000000), wk = 0.0019920 k( 284) = ( 0.0000000 0.4727273 0.5000000), wk = 0.0019920 k( 285) = ( 0.0000000 0.4818182 0.5000000), wk = 0.0019920 k( 286) = ( 0.0000000 0.4909091 0.5000000), wk = 0.0019920 k( 287) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0019920 k( 288) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0019920 k( 289) = ( 0.0090909 0.5000000 0.5000000), wk = 0.0019920 k( 290) = ( 0.0181818 0.5000000 0.5000000), wk = 0.0019920 k( 291) = ( 0.0272727 0.5000000 0.5000000), wk = 0.0019920 k( 292) = ( 0.0363636 0.5000000 0.5000000), wk = 0.0019920 k( 293) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0019920 k( 294) = ( 0.0545455 0.5000000 0.5000000), wk = 0.0019920 k( 295) = ( 0.0636364 0.5000000 0.5000000), wk = 0.0019920 k( 296) = ( 0.0727273 0.5000000 0.5000000), wk = 0.0019920 k( 297) = ( 0.0818182 0.5000000 0.5000000), wk = 0.0019920 k( 298) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0019920 k( 299) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0019920 k( 300) = ( 0.1090909 0.5000000 0.5000000), wk = 0.0019920 k( 301) = ( 0.1181818 0.5000000 0.5000000), wk = 0.0019920 k( 302) = ( 0.1272727 0.5000000 0.5000000), wk = 0.0019920 k( 303) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0019920 k( 304) = ( 0.1454545 0.5000000 0.5000000), wk = 0.0019920 k( 305) = ( 0.1545455 0.5000000 0.5000000), wk = 0.0019920 k( 306) = ( 0.1636364 0.5000000 0.5000000), wk = 0.0019920 k( 307) = ( 0.1727273 0.5000000 0.5000000), wk = 0.0019920 k( 308) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0019920 k( 309) = ( 0.1909091 0.5000000 0.5000000), wk = 0.0019920 k( 310) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0019920 k( 311) = ( 0.2090909 0.5000000 0.5000000), wk = 0.0019920 k( 312) = ( 0.2181818 0.5000000 0.5000000), wk = 0.0019920 k( 313) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0019920 k( 314) = ( 0.2363636 0.5000000 0.5000000), wk = 0.0019920 k( 315) = ( 0.2454545 0.5000000 0.5000000), wk = 0.0019920 k( 316) = ( 0.2545455 0.5000000 0.5000000), wk = 0.0019920 k( 317) = ( 0.2636364 0.5000000 0.5000000), wk = 0.0019920 k( 318) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0019920 k( 319) = ( 0.2818182 0.5000000 0.5000000), wk = 0.0019920 k( 320) = ( 0.2909091 0.5000000 0.5000000), wk = 0.0019920 k( 321) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0019920 k( 322) = ( 0.3090909 0.5000000 0.5000000), wk = 0.0019920 k( 323) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0019920 k( 324) = ( 0.3272727 0.5000000 0.5000000), wk = 0.0019920 k( 325) = ( 0.3363636 0.5000000 0.5000000), wk = 0.0019920 k( 326) = ( 0.3454546 0.5000000 0.5000000), wk = 0.0019920 k( 327) = ( 0.3545454 0.5000000 0.5000000), wk = 0.0019920 k( 328) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0019920 k( 329) = ( 0.3727273 0.5000000 0.5000000), wk = 0.0019920 k( 330) = ( 0.3818182 0.5000000 0.5000000), wk = 0.0019920 k( 331) = ( 0.3909091 0.5000000 0.5000000), wk = 0.0019920 k( 332) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0019920 k( 333) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0019920 k( 334) = ( 0.4181818 0.5000000 0.5000000), wk = 0.0019920 k( 335) = ( 0.4272727 0.5000000 0.5000000), wk = 0.0019920 k( 336) = ( 0.4363636 0.5000000 0.5000000), wk = 0.0019920 k( 337) = ( 0.4454546 0.5000000 0.5000000), wk = 0.0019920 k( 338) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0019920 k( 339) = ( 0.4636364 0.5000000 0.5000000), wk = 0.0019920 k( 340) = ( 0.4727273 0.5000000 0.5000000), wk = 0.0019920 k( 341) = ( 0.4818182 0.5000000 0.5000000), wk = 0.0019920 k( 342) = ( 0.4909091 0.5000000 0.5000000), wk = 0.0019920 k( 343) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0019920 k( 344) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0019920 k( 345) = ( 0.4935897 0.4935897 0.5000000), wk = 0.0019920 k( 346) = ( 0.4871795 0.4871795 0.5000000), wk = 0.0019920 k( 347) = ( 0.4807692 0.4807692 0.5000000), wk = 0.0019920 k( 348) = ( 0.4743590 0.4743590 0.5000000), wk = 0.0019920 k( 349) = ( 0.4679487 0.4679487 0.5000000), wk = 0.0019920 k( 350) = ( 0.4615385 0.4615385 0.5000000), wk = 0.0019920 k( 351) = ( 0.4551282 0.4551282 0.5000000), wk = 0.0019920 k( 352) = ( 0.4487179 0.4487179 0.5000000), wk = 0.0019920 k( 353) = ( 0.4423077 0.4423077 0.5000000), wk = 0.0019920 k( 354) = ( 0.4358974 0.4358974 0.5000000), wk = 0.0019920 k( 355) = ( 0.4294872 0.4294872 0.5000000), wk = 0.0019920 k( 356) = ( 0.4230769 0.4230769 0.5000000), wk = 0.0019920 k( 357) = ( 0.4166667 0.4166667 0.5000000), wk = 0.0019920 k( 358) = ( 0.4102564 0.4102564 0.5000000), wk = 0.0019920 k( 359) = ( 0.4038462 0.4038462 0.5000000), wk = 0.0019920 k( 360) = ( 0.3974359 0.3974359 0.5000000), wk = 0.0019920 k( 361) = ( 0.3910256 0.3910256 0.5000000), wk = 0.0019920 k( 362) = ( 0.3846154 0.3846154 0.5000000), wk = 0.0019920 k( 363) = ( 0.3782051 0.3782051 0.5000000), wk = 0.0019920 k( 364) = ( 0.3717949 0.3717949 0.5000000), wk = 0.0019920 k( 365) = ( 0.3653846 0.3653846 0.5000000), wk = 0.0019920 k( 366) = ( 0.3589744 0.3589744 0.5000000), wk = 0.0019920 k( 367) = ( 0.3525641 0.3525641 0.5000000), wk = 0.0019920 k( 368) = ( 0.3461538 0.3461538 0.5000000), wk = 0.0019920 k( 369) = ( 0.3397436 0.3397436 0.5000000), wk = 0.0019920 k( 370) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0019920 k( 371) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0019920 k( 372) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0019920 k( 373) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0019920 k( 374) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0019920 k( 375) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0019920 k( 376) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0019920 k( 377) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0019920 k( 378) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0019920 k( 379) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0019920 k( 380) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0019920 k( 381) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0019920 k( 382) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0019920 k( 383) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0019920 k( 384) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0019920 k( 385) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0019920 k( 386) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0019920 k( 387) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0019920 k( 388) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0019920 k( 389) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0019920 k( 390) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0019920 k( 391) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0019920 k( 392) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0019920 k( 393) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0019920 k( 394) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0019920 k( 395) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0019920 k( 396) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0019920 k( 397) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0019920 k( 398) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0019920 k( 399) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0019920 k( 400) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0019920 k( 401) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0019920 k( 402) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0019920 k( 403) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0019920 k( 404) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0019920 k( 405) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0019920 k( 406) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0019920 k( 407) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0019920 k( 408) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0019920 k( 409) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0019920 k( 410) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0019920 k( 411) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0019920 k( 412) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0019920 k( 413) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0019920 k( 414) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0019920 k( 415) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0019920 k( 416) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0019920 k( 417) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0019920 k( 418) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0019920 k( 419) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0019920 k( 420) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0019920 k( 421) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0019920 k( 422) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0019920 k( 423) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0019920 k( 424) = ( 0.0000000 0.5000000 0.0128205), wk = 0.0019920 k( 425) = ( 0.0000000 0.5000000 0.0256410), wk = 0.0019920 k( 426) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0019920 k( 427) = ( 0.0000000 0.5000000 0.0512820), wk = 0.0019920 k( 428) = ( 0.0000000 0.5000000 0.0641026), wk = 0.0019920 k( 429) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0019920 k( 430) = ( 0.0000000 0.5000000 0.0897436), wk = 0.0019920 k( 431) = ( 0.0000000 0.5000000 0.1025641), wk = 0.0019920 k( 432) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0019920 k( 433) = ( 0.0000000 0.5000000 0.1282051), wk = 0.0019920 k( 434) = ( 0.0000000 0.5000000 0.1410256), wk = 0.0019920 k( 435) = ( 0.0000000 0.5000000 0.1538461), wk = 0.0019920 k( 436) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0019920 k( 437) = ( 0.0000000 0.5000000 0.1794872), wk = 0.0019920 k( 438) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0019920 k( 439) = ( 0.0000000 0.5000000 0.2051282), wk = 0.0019920 k( 440) = ( 0.0000000 0.5000000 0.2179487), wk = 0.0019920 k( 441) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0019920 k( 442) = ( 0.0000000 0.5000000 0.2435897), wk = 0.0019920 k( 443) = ( 0.0000000 0.5000000 0.2564103), wk = 0.0019920 k( 444) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0019920 k( 445) = ( 0.0000000 0.5000000 0.2820513), wk = 0.0019920 k( 446) = ( 0.0000000 0.5000000 0.2948718), wk = 0.0019920 k( 447) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0019920 k( 448) = ( 0.0000000 0.5000000 0.3205128), wk = 0.0019920 k( 449) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0019920 k( 450) = ( 0.0000000 0.5000000 0.3461538), wk = 0.0019920 k( 451) = ( 0.0000000 0.5000000 0.3589744), wk = 0.0019920 k( 452) = ( 0.0000000 0.5000000 0.3717949), wk = 0.0019920 k( 453) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0019920 k( 454) = ( 0.0000000 0.5000000 0.3974359), wk = 0.0019920 k( 455) = ( 0.0000000 0.5000000 0.4102564), wk = 0.0019920 k( 456) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0019920 k( 457) = ( 0.0000000 0.5000000 0.4358974), wk = 0.0019920 k( 458) = ( 0.0000000 0.5000000 0.4487179), wk = 0.0019920 k( 459) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0019920 k( 460) = ( 0.0000000 0.5000000 0.4743590), wk = 0.0019920 k( 461) = ( 0.0000000 0.5000000 0.4871795), wk = 0.0019920 k( 462) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0019920 k( 463) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0019920 k( 464) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0019920 k( 465) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0019920 k( 466) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0019920 k( 467) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0019920 k( 468) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0019920 k( 469) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0019920 k( 470) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0019920 k( 471) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0019920 k( 472) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0019920 k( 473) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0019920 k( 474) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0019920 k( 475) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0019920 k( 476) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0019920 k( 477) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0019920 k( 478) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0019920 k( 479) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0019920 k( 480) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0019920 k( 481) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0019920 k( 482) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0019920 k( 483) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0019920 k( 484) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0019920 k( 485) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0019920 k( 486) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0019920 k( 487) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0019920 k( 488) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0019920 k( 489) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0019920 k( 490) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0019920 k( 491) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0019920 k( 492) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0019920 k( 493) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0019920 k( 494) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0019920 k( 495) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0019920 k( 496) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0019920 k( 497) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0019920 k( 498) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0019920 k( 499) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0019920 k( 500) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0019920 k( 501) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0019920 k( 502) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0019920 Dense grid: 22469 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 8933 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.03 Mb ( 26, 76) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 466) G-vector shells 0.00 Mb ( 186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.06 Mb ( 76, 2, 24) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./AlBN2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.6 secs Computing kpt #: 2 total cpu time spent up to now is 44.9 secs Computing kpt #: 3 total cpu time spent up to now is 45.3 secs Computing kpt #: 4 total cpu time spent up to now is 45.6 secs Computing kpt #: 5 total cpu time spent up to now is 46.0 secs Computing kpt #: 6 total cpu time spent up to now is 46.3 secs Computing kpt #: 7 total cpu time spent up to now is 46.7 secs Computing kpt #: 8 total cpu time spent up to now is 47.0 secs Computing kpt #: 9 total cpu time spent up to now is 47.3 secs Computing kpt #: 10 total cpu time spent up to now is 47.6 secs Computing kpt #: 11 total cpu time spent up to now is 47.9 secs Computing kpt #: 12 total cpu time spent up to now is 48.2 secs Computing kpt #: 13 total cpu time spent up to now is 48.5 secs Computing kpt #: 14 total cpu time spent up to now is 48.8 secs Computing kpt #: 15 total cpu time spent up to now is 49.1 secs Computing kpt #: 16 total cpu time spent up to now is 49.4 secs Computing kpt #: 17 total cpu time spent up to now is 49.6 secs Computing kpt #: 18 total cpu time spent up to now is 49.9 secs Computing kpt #: 19 total cpu time spent up to now is 50.1 secs Computing kpt #: 20 total cpu time spent up to now is 50.3 secs Computing kpt #: 21 total cpu time spent up to now is 50.5 secs Computing kpt #: 22 total cpu time spent up to now is 50.7 secs Computing kpt #: 23 total cpu time spent up to now is 51.0 secs Computing kpt #: 24 total cpu time spent up to now is 51.2 secs Computing kpt #: 25 total cpu time spent up to now is 51.4 secs Computing kpt #: 26 total cpu time spent up to now is 51.6 secs Computing kpt #: 27 total cpu time spent up to now is 51.8 secs Computing kpt #: 28 total cpu time spent up to now is 52.0 secs Computing kpt #: 29 total cpu time spent up to now is 52.2 secs Computing kpt #: 30 total cpu time spent up to now is 52.5 secs Computing kpt #: 31 total cpu time spent up to now is 52.7 secs Computing kpt #: 32 total cpu time spent up to now is 52.9 secs Computing kpt #: 33 total cpu time spent up to now is 53.2 secs Computing kpt #: 34 total cpu time spent up to now is 53.4 secs Computing kpt #: 35 total cpu time spent up to now is 53.6 secs Computing kpt #: 36 total cpu time spent up to now is 53.9 secs Computing kpt #: 37 total cpu time spent up to now is 54.3 secs Computing kpt #: 38 total cpu time spent up to now is 54.6 secs Computing kpt #: 39 total cpu time spent up to now is 54.9 secs Computing kpt #: 40 total cpu time spent up to now is 55.3 secs Computing kpt #: 41 total cpu time spent up to now is 55.6 secs Computing kpt #: 42 total cpu time spent up to now is 55.9 secs Computing kpt #: 43 total cpu time spent up to now is 56.3 secs Computing kpt #: 44 total cpu time spent up to now is 56.6 secs Computing kpt #: 45 total cpu time spent up to now is 57.0 secs Computing kpt #: 46 total cpu time spent up to now is 57.3 secs Computing kpt #: 47 total cpu time spent up to now is 57.6 secs Computing kpt #: 48 total cpu time spent up to now is 57.9 secs Computing kpt #: 49 total cpu time spent up to now is 58.2 secs Computing kpt #: 50 total cpu time spent up to now is 58.5 secs Computing kpt #: 51 total cpu time spent up to now is 58.8 secs Computing kpt #: 52 total cpu time spent up to now is 59.1 secs Computing kpt #: 53 total cpu time spent up to now is 59.4 secs Computing kpt #: 54 total cpu time spent up to now is 59.7 secs Computing kpt #: 55 total cpu time spent up to now is 60.0 secs Computing kpt #: 56 total cpu time spent up to now is 60.3 secs Computing kpt #: 57 total cpu time spent up to now is 60.7 secs Computing kpt #: 58 total cpu time spent up to now is 61.0 secs Computing kpt #: 59 total cpu time spent up to now is 61.4 secs Computing kpt #: 60 total cpu time spent up to now is 61.7 secs Computing kpt #: 61 total cpu time spent up to now is 62.0 secs Computing kpt #: 62 total cpu time spent up to now is 62.3 secs Computing kpt #: 63 total cpu time spent up to now is 62.5 secs Computing kpt #: 64 total cpu time spent up to now is 62.7 secs Computing kpt #: 65 total cpu time spent up to now is 62.9 secs Computing kpt #: 66 total cpu time spent up to now is 63.1 secs Computing kpt #: 67 total cpu time spent up to now is 63.4 secs Computing kpt #: 68 total cpu time spent up to now is 63.6 secs Computing kpt #: 69 total cpu time spent up to now is 63.8 secs Computing kpt #: 70 total cpu time spent up to now is 64.0 secs Computing kpt #: 71 total cpu time spent up to now is 64.2 secs Computing kpt #: 72 total cpu time spent up to now is 64.4 secs Computing kpt #: 73 total cpu time spent up to now is 64.6 secs Computing kpt #: 74 total cpu time spent up to now is 64.8 secs Computing kpt #: 75 total cpu time spent up to now is 64.9 secs Computing kpt #: 76 total cpu time spent up to now is 65.1 secs Computing kpt #: 77 total cpu time spent up to now is 65.3 secs Computing kpt #: 78 total cpu time spent up to now is 65.5 secs Computing kpt #: 79 total cpu time spent up to now is 65.7 secs Computing kpt #: 80 total cpu time spent up to now is 66.0 secs Computing kpt #: 81 total cpu time spent up to now is 66.3 secs Computing kpt #: 82 total cpu time spent up to now is 66.5 secs Computing kpt #: 83 total cpu time spent up to now is 66.8 secs Computing kpt #: 84 total cpu time spent up to now is 67.0 secs Computing kpt #: 85 total cpu time spent up to now is 67.6 secs Computing kpt #: 86 total cpu time spent up to now is 67.8 secs Computing kpt #: 87 total cpu time spent up to now is 68.1 secs Computing kpt #: 88 total cpu time spent up to now is 68.3 secs Computing kpt #: 89 total cpu time spent up to now is 68.5 secs Computing kpt #: 90 total cpu time spent up to now is 68.9 secs Computing kpt #: 91 total cpu time spent up to now is 69.1 secs Computing kpt #: 92 total cpu time spent up to now is 69.3 secs Computing kpt #: 93 total cpu time spent up to now is 69.6 secs Computing kpt #: 94 total cpu time spent up to now is 69.8 secs Computing kpt #: 95 total cpu time spent up to now is 70.1 secs Computing kpt #: 96 total cpu time spent up to now is 70.4 secs Computing kpt #: 97 total cpu time spent up to now is 70.7 secs Computing kpt #: 98 total cpu time spent up to now is 70.9 secs Computing kpt #: 99 total cpu time spent up to now is 71.1 secs Computing kpt #: 100 total cpu time spent up to now is 71.3 secs Computing kpt #: 101 total cpu time spent up to now is 71.5 secs Computing kpt #: 102 total cpu time spent up to now is 72.0 secs Computing kpt #: 103 total cpu time spent up to now is 72.3 secs Computing kpt #: 104 total cpu time spent up to now is 72.5 secs Computing kpt #: 105 total cpu time spent up to now is 72.8 secs Computing kpt #: 106 total cpu time spent up to now is 73.0 secs Computing kpt #: 107 total cpu time spent up to now is 73.3 secs Computing kpt #: 108 total cpu time spent up to now is 73.5 secs Computing kpt #: 109 total cpu time spent up to now is 73.8 secs Computing kpt #: 110 total cpu time spent up to now is 74.1 secs Computing kpt #: 111 total cpu time spent up to now is 74.3 secs Computing kpt #: 112 total cpu time spent up to now is 74.6 secs Computing kpt #: 113 total cpu time spent up to now is 74.8 secs Computing kpt #: 114 total cpu time spent up to now is 75.1 secs Computing kpt #: 115 total cpu time spent up to now is 75.3 secs Computing kpt #: 116 total cpu time spent up to now is 75.5 secs Computing kpt #: 117 total cpu time spent up to now is 75.7 secs Computing kpt #: 118 total cpu time spent up to now is 76.0 secs Computing kpt #: 119 total cpu time spent up to now is 76.2 secs Computing kpt #: 120 total cpu time spent up to now is 76.5 secs Computing kpt #: 121 total cpu time spent up to now is 76.7 secs Computing kpt #: 122 total cpu time spent up to now is 76.9 secs Computing kpt #: 123 total cpu time spent up to now is 77.1 secs Computing kpt #: 124 total cpu time spent up to now is 77.4 secs Computing kpt #: 125 total cpu time spent up to now is 77.6 secs Computing kpt #: 126 total cpu time spent up to now is 77.9 secs Computing kpt #: 127 total cpu time spent up to now is 78.2 secs Computing kpt #: 128 total cpu time spent up to now is 78.5 secs Computing kpt #: 129 total cpu time spent up to now is 78.8 secs Computing kpt #: 130 total cpu time spent up to now is 79.1 secs Computing kpt #: 131 total cpu time spent up to now is 79.5 secs Computing kpt #: 132 total cpu time spent up to now is 79.8 secs Computing kpt #: 133 total cpu time spent up to now is 80.2 secs Computing kpt #: 134 total cpu time spent up to now is 80.4 secs Computing kpt #: 135 total cpu time spent up to now is 80.7 secs Computing kpt #: 136 total cpu time spent up to now is 80.9 secs Computing kpt #: 137 total cpu time spent up to now is 81.1 secs Computing kpt #: 138 total cpu time spent up to now is 81.3 secs Computing kpt #: 139 total cpu time spent up to now is 81.5 secs Computing kpt #: 140 total cpu time spent up to now is 81.7 secs Computing kpt #: 141 total cpu time spent up to now is 81.9 secs Computing kpt #: 142 total cpu time spent up to now is 82.1 secs Computing kpt #: 143 total cpu time spent up to now is 82.3 secs Computing kpt #: 144 total cpu time spent up to now is 82.5 secs Computing kpt #: 145 total cpu time spent up to now is 82.7 secs Computing kpt #: 146 total cpu time spent up to now is 82.9 secs Computing kpt #: 147 total cpu time spent up to now is 83.1 secs Computing kpt #: 148 total cpu time spent up to now is 83.3 secs Computing kpt #: 149 total cpu time spent up to now is 83.5 secs Computing kpt #: 150 total cpu time spent up to now is 83.7 secs Computing kpt #: 151 total cpu time spent up to now is 83.9 secs Computing kpt #: 152 total cpu time spent up to now is 84.2 secs Computing kpt #: 153 total cpu time spent up to now is 84.4 secs Computing kpt #: 154 total cpu time spent up to now is 84.7 secs Computing kpt #: 155 total cpu time spent up to now is 84.9 secs Computing kpt #: 156 total cpu time spent up to now is 85.2 secs Computing kpt #: 157 total cpu time spent up to now is 85.4 secs Computing kpt #: 158 total cpu time spent up to now is 85.6 secs Computing kpt #: 159 total cpu time spent up to now is 85.8 secs Computing kpt #: 160 total cpu time spent up to now is 86.1 secs Computing kpt #: 161 total cpu time spent up to now is 86.4 secs Computing kpt #: 162 total cpu time spent up to now is 86.6 secs Computing kpt #: 163 total cpu time spent up to now is 86.9 secs Computing kpt #: 164 total cpu time spent up to now is 87.1 secs Computing kpt #: 165 total cpu time spent up to now is 87.3 secs Computing kpt #: 166 total cpu time spent up to now is 87.5 secs Computing kpt #: 167 total cpu time spent up to now is 87.8 secs Computing kpt #: 168 total cpu time spent up to now is 88.0 secs Computing kpt #: 169 total cpu time spent up to now is 88.2 secs Computing kpt #: 170 total cpu time spent up to now is 88.5 secs Computing kpt #: 171 total cpu time spent up to now is 88.7 secs Computing kpt #: 172 total cpu time spent up to now is 88.9 secs Computing kpt #: 173 total cpu time spent up to now is 89.2 secs Computing kpt #: 174 total cpu time spent up to now is 89.4 secs Computing kpt #: 175 total cpu time spent up to now is 89.7 secs Computing kpt #: 176 total cpu time spent up to now is 90.1 secs Computing kpt #: 177 total cpu time spent up to now is 90.4 secs Computing kpt #: 178 total cpu time spent up to now is 90.8 secs Computing kpt #: 179 total cpu time spent up to now is 91.1 secs Computing kpt #: 180 total cpu time spent up to now is 91.6 secs Computing kpt #: 181 total cpu time spent up to now is 91.9 secs Computing kpt #: 182 total cpu time spent up to now is 92.2 secs Computing kpt #: 183 total cpu time spent up to now is 92.7 secs Computing kpt #: 184 total cpu time spent up to now is 93.0 secs Computing kpt #: 185 total cpu time spent up to now is 93.4 secs Computing kpt #: 186 total cpu time spent up to now is 93.7 secs Computing kpt #: 187 total cpu time spent up to now is 94.0 secs Computing kpt #: 188 total cpu time spent up to now is 94.4 secs Computing kpt #: 189 total cpu time spent up to now is 94.7 secs Computing kpt #: 190 total cpu time spent up to now is 95.1 secs Computing kpt #: 191 total cpu time spent up to now is 95.4 secs Computing kpt #: 192 total cpu time spent up to now is 95.6 secs Computing kpt #: 193 total cpu time spent up to now is 96.0 secs Computing kpt #: 194 total cpu time spent up to now is 96.3 secs Computing kpt #: 195 total cpu time spent up to now is 96.6 secs Computing kpt #: 196 total cpu time spent up to now is 97.1 secs Computing kpt #: 197 total cpu time spent up to now is 97.6 secs Computing kpt #: 198 total cpu time spent up to now is 97.9 secs Computing kpt #: 199 total cpu time spent up to now is 98.2 secs Computing kpt #: 200 total cpu time spent up to now is 98.5 secs Computing kpt #: 201 total cpu time spent up to now is 98.8 secs Computing kpt #: 202 total cpu time spent up to now is 99.1 secs Computing kpt #: 203 total cpu time spent up to now is 99.6 secs Computing kpt #: 204 total cpu time spent up to now is 99.8 secs Computing kpt #: 205 total cpu time spent up to now is 100.2 secs Computing kpt #: 206 total cpu time spent up to now is 100.5 secs Computing kpt #: 207 total cpu time spent up to now is 100.9 secs Computing kpt #: 208 total cpu time spent up to now is 101.2 secs Computing kpt #: 209 total cpu time spent up to now is 101.6 secs Computing kpt #: 210 total cpu time spent up to now is 102.0 secs Computing kpt #: 211 total cpu time spent up to now is 102.5 secs Computing kpt #: 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cpu time spent up to now is 108.7 secs Computing kpt #: 228 total cpu time spent up to now is 109.3 secs Computing kpt #: 229 total cpu time spent up to now is 109.7 secs Computing kpt #: 230 total cpu time spent up to now is 110.1 secs Computing kpt #: 231 total cpu time spent up to now is 110.5 secs Computing kpt #: 232 total cpu time spent up to now is 110.9 secs Computing kpt #: 233 total cpu time spent up to now is 111.3 secs Computing kpt #: 234 total cpu time spent up to now is 111.7 secs Computing kpt #: 235 total cpu time spent up to now is 112.1 secs Computing kpt #: 236 total cpu time spent up to now is 112.4 secs Computing kpt #: 237 total cpu time spent up to now is 112.8 secs Computing kpt #: 238 total cpu time spent up to now is 113.2 secs Computing kpt #: 239 total cpu time spent up to now is 113.6 secs Computing kpt #: 240 total cpu time spent up to now is 114.0 secs Computing kpt #: 241 total cpu time spent up to now is 114.4 secs Computing kpt #: 242 total cpu time spent up to now is 114.7 secs Computing kpt #: 243 total cpu time spent up to now is 115.1 secs Computing kpt #: 244 total cpu time spent up to now is 115.5 secs Computing kpt #: 245 total cpu time spent up to now is 115.8 secs Computing kpt #: 246 total cpu time spent up to now is 116.2 secs Computing kpt #: 247 total cpu time spent up to now is 116.5 secs Computing kpt #: 248 total cpu time spent up to now is 116.9 secs Computing kpt #: 249 total cpu time spent up to now is 117.5 secs Computing kpt #: 250 total cpu time spent up to now is 117.9 secs Computing kpt #: 251 total cpu time spent up to now is 118.1 secs Computing kpt #: 252 total cpu time spent up to now is 118.4 secs Computing kpt #: 253 total cpu time spent up to now is 118.6 secs Computing kpt #: 254 total cpu time spent up to now is 118.9 secs Computing kpt #: 255 total cpu time spent up to now is 119.1 secs Computing kpt #: 256 total cpu time spent up to now is 119.4 secs Computing kpt #: 257 total cpu time spent up to now is 119.6 secs Computing kpt #: 258 total cpu time spent up to now is 119.9 secs Computing kpt #: 259 total cpu time spent up to now is 120.2 secs Computing kpt #: 260 total cpu time spent up to now is 120.5 secs Computing kpt #: 261 total cpu time spent up to now is 120.8 secs Computing kpt #: 262 total cpu time spent up to now is 121.1 secs Computing kpt #: 263 total cpu time spent up to now is 121.4 secs Computing kpt #: 264 total cpu time spent up to now is 121.6 secs Computing kpt #: 265 total cpu time spent up to now is 121.9 secs Computing kpt #: 266 total cpu time spent up to now is 122.2 secs Computing kpt #: 267 total cpu time spent up to now is 122.4 secs Computing kpt #: 268 total cpu time spent up to now is 122.7 secs Computing kpt #: 269 total cpu time spent up to now is 122.9 secs Computing kpt #: 270 total cpu time spent up to now is 123.2 secs Computing kpt #: 271 total cpu time spent up to now is 123.4 secs Computing kpt #: 272 total cpu time spent up to now is 123.7 secs Computing kpt #: 273 total cpu time spent up to now is 123.9 secs Computing kpt #: 274 total cpu time spent up to now is 124.2 secs Computing kpt #: 275 total cpu time spent up to now is 124.4 secs Computing kpt #: 276 total cpu time spent up to now is 124.7 secs Computing kpt #: 277 total cpu time spent up to now is 124.9 secs Computing kpt #: 278 total cpu time spent up to now is 125.1 secs Computing kpt #: 279 total cpu time spent up to now is 125.3 secs Computing kpt #: 280 total cpu time spent up to now is 125.5 secs Computing kpt #: 281 total cpu time spent up to now is 125.7 secs Computing kpt #: 282 total cpu time spent up to now is 125.9 secs Computing kpt #: 283 total cpu time spent up to now is 126.1 secs Computing kpt #: 284 total cpu time spent up to now is 126.4 secs Computing kpt #: 285 total cpu time spent up to now is 126.6 secs Computing kpt #: 286 total cpu time spent up to now is 126.8 secs Computing kpt #: 287 total cpu time spent up to now is 127.1 secs Computing kpt #: 288 total cpu time spent up to now is 127.3 secs Computing kpt #: 289 total cpu time spent up to now is 127.6 secs Computing kpt #: 290 total cpu time spent up to now is 127.8 secs Computing kpt #: 291 total cpu time spent up to now is 128.0 secs Computing kpt #: 292 total cpu time spent up to now is 128.3 secs Computing kpt #: 293 total cpu time spent up to now is 128.5 secs Computing kpt #: 294 total cpu time spent up to now is 128.7 secs Computing kpt #: 295 total cpu time spent up to now is 129.0 secs Computing kpt #: 296 total cpu time spent up to now is 129.2 secs Computing kpt #: 297 total cpu time spent up to now is 129.4 secs Computing kpt #: 298 total cpu time spent up to now is 129.6 secs Computing kpt #: 299 total cpu time spent up to now is 129.8 secs Computing kpt #: 300 total cpu time spent up to now is 130.1 secs Computing kpt #: 301 total cpu time spent up to now is 130.3 secs Computing kpt #: 302 total cpu time spent up to now is 130.6 secs Computing kpt #: 303 total cpu time spent up to now is 130.8 secs Computing kpt #: 304 total cpu time spent up to now is 131.1 secs Computing kpt #: 305 total cpu time spent up to now is 131.4 secs Computing kpt #: 306 total cpu time spent up to now is 131.7 secs Computing kpt #: 307 total cpu time spent up to now is 132.1 secs Computing kpt #: 308 total cpu time spent up to now is 132.5 secs Computing kpt #: 309 total cpu time spent up to now is 132.9 secs Computing kpt #: 310 total cpu time spent up to now is 133.3 secs Computing kpt #: 311 total cpu time spent up to now is 133.7 secs Computing kpt #: 312 total cpu time spent up to now is 134.1 secs Computing kpt #: 313 total cpu time spent up to now is 134.4 secs Computing kpt #: 314 total cpu time spent up to now is 134.8 secs Computing kpt #: 315 total cpu time spent up to now is 135.1 secs Computing kpt #: 316 total cpu time spent up to now is 135.5 secs Computing kpt #: 317 total cpu time spent up to now is 135.8 secs Computing kpt #: 318 total cpu time spent up to now is 136.1 secs Computing kpt #: 319 total cpu time spent up to now is 136.4 secs Computing kpt #: 320 total cpu time spent up to now is 136.8 secs Computing kpt #: 321 total cpu time spent up to now is 137.1 secs Computing kpt #: 322 total cpu time spent up to now is 137.4 secs Computing kpt #: 323 total cpu time spent up to now is 137.8 secs Computing kpt #: 324 total cpu time spent up to now is 138.1 secs Computing kpt #: 325 total cpu time spent up to now is 138.4 secs Computing kpt #: 326 total cpu time spent up to now is 138.9 secs Computing kpt #: 327 total cpu time spent up to now is 139.2 secs Computing kpt #: 328 total cpu time spent up to now is 139.6 secs Computing kpt #: 329 total cpu time spent up to now is 139.9 secs Computing kpt #: 330 total cpu time spent up to now is 140.3 secs Computing kpt #: 331 total cpu time spent up to now is 140.6 secs Computing kpt #: 332 total cpu time spent up to now is 141.0 secs Computing kpt #: 333 total cpu time spent up to now is 141.4 secs Computing kpt #: 334 total cpu time spent up to now is 141.6 secs Computing kpt #: 335 total cpu time spent up to now is 141.8 secs Computing kpt #: 336 total cpu time spent up to now is 142.1 secs Computing kpt #: 337 total cpu time spent up to now is 142.3 secs Computing kpt #: 338 total cpu time spent up to now is 142.6 secs Computing kpt #: 339 total cpu time spent up to now is 142.8 secs Computing kpt #: 340 total cpu time spent up to now is 143.1 secs Computing kpt #: 341 total cpu time spent up to now is 143.3 secs Computing kpt #: 342 total cpu time spent up to now is 143.6 secs Computing kpt #: 343 total cpu time spent up to now is 143.8 secs Computing kpt #: 344 total cpu time spent up to now is 144.1 secs Computing kpt #: 345 total cpu time spent up to now is 144.4 secs Computing kpt #: 346 total cpu time spent up to now is 144.7 secs Computing kpt #: 347 total cpu time spent up to now is 144.9 secs Computing kpt #: 348 total cpu time spent up to now is 145.2 secs Computing kpt #: 349 total cpu time spent up to now is 145.6 secs Computing kpt #: 350 total cpu time spent up to now is 145.9 secs Computing kpt #: 351 total cpu time spent up to now is 146.3 secs Computing kpt #: 352 total cpu time spent up to now is 146.5 secs Computing kpt #: 353 total cpu time spent up to now is 146.8 secs Computing kpt #: 354 total cpu time spent up to now is 147.1 secs Computing kpt #: 355 total cpu time spent up to now is 147.4 secs Computing kpt #: 356 total cpu time spent up to now is 147.6 secs Computing kpt #: 357 total cpu time spent up to now is 147.8 secs Computing kpt #: 358 total cpu time spent up to now is 148.1 secs Computing kpt #: 359 total cpu time spent up to now is 148.4 secs Computing kpt #: 360 total cpu time spent up to now is 148.6 secs Computing kpt #: 361 total cpu time spent up to now is 148.9 secs Computing kpt #: 362 total cpu time spent up to now is 149.2 secs Computing kpt #: 363 total cpu time spent up to now is 149.4 secs Computing kpt #: 364 total cpu time spent up to now is 149.7 secs Computing kpt #: 365 total cpu time spent up to now is 150.1 secs Computing kpt #: 366 total cpu time spent up to now is 150.4 secs Computing kpt #: 367 total cpu time spent up to now is 150.7 secs Computing kpt #: 368 total cpu time spent up to now is 151.1 secs Computing kpt #: 369 total cpu time spent up to now is 151.4 secs Computing kpt #: 370 total cpu time spent up to now is 151.7 secs Computing kpt #: 371 total cpu time spent up to now is 152.0 secs Computing kpt #: 372 total cpu time spent up to now is 152.3 secs Computing kpt #: 373 total cpu time spent up to now is 152.5 secs Computing kpt #: 374 total cpu time spent up to now is 152.8 secs Computing kpt #: 375 total cpu time spent up to now is 153.1 secs Computing kpt #: 376 total cpu time spent up to now is 153.4 secs Computing kpt #: 377 total cpu time spent up to now is 153.6 secs Computing kpt #: 378 total cpu time spent up to now is 153.9 secs Computing kpt #: 379 total cpu time spent up to now is 154.1 secs Computing kpt #: 380 total cpu time spent up to now is 154.4 secs Computing kpt #: 381 total cpu time spent up to now is 154.6 secs Computing kpt #: 382 total cpu time spent up to now is 154.9 secs Computing kpt #: 383 total cpu time spent up to now is 155.1 secs Computing kpt #: 384 total cpu time spent up to now is 155.4 secs Computing kpt #: 385 total cpu time spent up to now is 155.6 secs Computing kpt #: 386 total cpu time spent up to now is 155.8 secs Computing kpt #: 387 total cpu time spent up to now is 156.1 secs Computing kpt #: 388 total cpu time spent up to now is 156.4 secs Computing kpt #: 389 total cpu time spent up to now is 156.6 secs Computing kpt #: 390 total cpu time spent up to now is 156.9 secs Computing kpt #: 391 total cpu time spent up to now is 157.3 secs Computing kpt #: 392 total cpu time spent up to now is 157.7 secs Computing kpt #: 393 total cpu time spent up to now is 158.0 secs Computing kpt #: 394 total cpu time spent up to now is 158.2 secs Computing kpt #: 395 total cpu time spent up to now is 158.5 secs Computing kpt #: 396 total cpu time spent up to now is 158.7 secs Computing kpt #: 397 total cpu time spent up to now is 159.0 secs Computing kpt #: 398 total cpu time spent up to now is 159.3 secs Computing kpt #: 399 total cpu time spent up to now is 159.5 secs Computing kpt #: 400 total cpu time spent up to now is 159.7 secs Computing kpt #: 401 total cpu time spent up to now is 160.0 secs Computing kpt #: 402 total cpu time spent up to now is 160.2 secs Computing kpt #: 403 total cpu time spent up to now is 160.4 secs Computing kpt #: 404 total cpu time spent up to now is 160.7 secs Computing kpt #: 405 total cpu time spent up to now is 161.0 secs Computing kpt #: 406 total cpu time spent up to now is 161.2 secs Computing kpt #: 407 total cpu time spent up to now is 161.5 secs Computing kpt #: 408 total cpu time spent up to now is 161.7 secs Computing kpt #: 409 total cpu time spent up to now is 162.1 secs Computing kpt #: 410 total cpu time spent up to now is 162.4 secs Computing kpt #: 411 total cpu time spent up to now is 162.8 secs Computing kpt #: 412 total cpu time spent up to now is 163.2 secs Computing kpt #: 413 total cpu time spent up to now is 163.5 secs Computing kpt #: 414 total cpu time spent up to now is 163.9 secs Computing kpt #: 415 total cpu time spent up to now is 164.3 secs Computing kpt #: 416 total cpu time spent up to now is 164.6 secs Computing kpt #: 417 total cpu time spent up to now is 165.0 secs Computing kpt #: 418 total cpu time spent up to now is 165.4 secs Computing kpt #: 419 total cpu time spent up to now is 165.8 secs Computing kpt #: 420 total cpu time spent up to now is 166.2 secs Computing kpt #: 421 total cpu time spent up to now is 166.6 secs Computing kpt #: 422 total cpu time spent up to now is 167.0 secs Computing kpt #: 423 total cpu time spent up to now is 167.3 secs Computing kpt #: 424 total cpu time spent up to now is 167.6 secs Computing kpt #: 425 total cpu time spent up to now is 167.9 secs Computing kpt #: 426 total cpu time spent up to now is 168.2 secs Computing kpt #: 427 total cpu time spent up to now is 168.5 secs Computing kpt #: 428 total cpu time spent up to now is 168.7 secs Computing kpt #: 429 total cpu time spent up to now is 169.0 secs Computing kpt #: 430 total cpu time spent up to now is 169.4 secs Computing kpt #: 431 total cpu time spent up to now is 169.6 secs Computing kpt #: 432 total cpu time spent up to now is 169.9 secs Computing kpt #: 433 total cpu time spent up to now is 170.1 secs Computing kpt #: 434 total cpu time spent up to now is 170.3 secs Computing kpt #: 435 total cpu time spent up to now is 170.5 secs Computing kpt #: 436 total cpu time spent up to now is 170.7 secs Computing kpt #: 437 total cpu time spent up to now is 171.0 secs Computing kpt #: 438 total cpu time spent up to now is 171.2 secs Computing kpt #: 439 total cpu time spent up to now is 171.4 secs Computing kpt #: 440 total cpu time spent up to now is 171.6 secs Computing kpt #: 441 total cpu time spent up to now is 171.8 secs Computing kpt #: 442 total cpu time spent up to now is 172.0 secs Computing kpt #: 443 total cpu time spent up to now is 172.2 secs Computing kpt #: 444 total cpu time spent up to now is 172.4 secs Computing kpt #: 445 total cpu time spent up to now is 172.6 secs Computing kpt #: 446 total cpu time spent up to now is 172.8 secs Computing kpt #: 447 total cpu time spent up to now is 173.1 secs Computing kpt #: 448 total cpu time spent up to now is 173.3 secs Computing kpt #: 449 total cpu time spent up to now is 173.5 secs Computing kpt #: 450 total cpu time spent up to now is 173.7 secs Computing kpt #: 451 total cpu time spent up to now is 174.0 secs Computing kpt #: 452 total cpu time spent up to now is 174.3 secs Computing kpt #: 453 total cpu time spent up to now is 174.6 secs Computing kpt #: 454 total cpu time spent up to now is 175.1 secs Computing kpt #: 455 total cpu time spent up to now is 175.3 secs Computing kpt #: 456 total cpu time spent up to now is 175.7 secs Computing kpt #: 457 total cpu time spent up to now is 176.1 secs Computing kpt #: 458 total cpu time spent up to now is 176.3 secs Computing kpt #: 459 total cpu time spent up to now is 176.5 secs Computing kpt #: 460 total cpu time spent up to now is 176.7 secs Computing kpt #: 461 total cpu time spent up to now is 176.9 secs Computing kpt #: 462 total cpu time spent up to now is 177.1 secs Computing kpt #: 463 total cpu time spent up to now is 177.3 secs Computing kpt #: 464 total cpu time spent up to now is 177.6 secs Computing kpt #: 465 total cpu time spent up to now is 177.8 secs Computing kpt #: 466 total cpu time spent up to now is 178.0 secs Computing kpt #: 467 total cpu time spent up to now is 178.2 secs Computing kpt #: 468 total cpu time spent up to now is 178.5 secs Computing kpt #: 469 total cpu time spent up to now is 178.7 secs Computing kpt #: 470 total cpu time spent up to now is 178.9 secs Computing kpt #: 471 total cpu time spent up to now is 179.1 secs Computing kpt #: 472 total cpu time spent up to now is 179.4 secs Computing kpt #: 473 total cpu time spent up to now is 179.6 secs Computing kpt #: 474 total cpu time spent up to now is 179.8 secs Computing kpt #: 475 total cpu time spent up to now is 180.1 secs Computing kpt #: 476 total cpu time spent up to now is 180.3 secs Computing kpt #: 477 total cpu time spent up to now is 180.7 secs Computing kpt #: 478 total cpu time spent up to now is 181.0 secs Computing kpt #: 479 total cpu time spent up to now is 181.3 secs Computing kpt #: 480 total cpu time spent up to now is 181.6 secs Computing kpt #: 481 total cpu time spent up to now is 181.8 secs Computing kpt #: 482 total cpu time spent up to now is 182.1 secs Computing kpt #: 483 total cpu time spent up to now is 182.4 secs Computing kpt #: 484 total cpu time spent up to now is 182.8 secs Computing kpt #: 485 total cpu time spent up to now is 183.0 secs Computing kpt #: 486 total cpu time spent up to now is 183.3 secs Computing kpt #: 487 total cpu time spent up to now is 183.6 secs Computing kpt #: 488 total cpu time spent up to now is 183.8 secs Computing kpt #: 489 total cpu time spent up to now is 184.1 secs Computing kpt #: 490 total cpu time spent up to now is 184.3 secs Computing kpt #: 491 total cpu time spent up to now is 184.5 secs Computing kpt #: 492 total cpu time spent up to now is 184.7 secs Computing kpt #: 493 total cpu time spent up to now is 185.0 secs Computing kpt #: 494 total cpu time spent up to now is 185.3 secs Computing kpt #: 495 total cpu time spent up to now is 185.5 secs Computing kpt #: 496 total cpu time spent up to now is 185.7 secs Computing kpt #: 497 total cpu time spent up to now is 186.1 secs Computing kpt #: 498 total cpu time spent up to now is 186.4 secs Computing kpt #: 499 total cpu time spent up to now is 186.7 secs Computing kpt #: 500 total cpu time spent up to now is 187.0 secs Computing kpt #: 501 total cpu time spent up to now is 187.2 secs Computing kpt #: 502 total cpu time spent up to now is 187.5 secs ethr = 6.25E-11, avg # of iterations = 25.0 total cpu time spent up to now is 187.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1093 PWs) bands (ev): -8.6987 -8.6987 -5.0698 -5.0698 1.5508 1.5508 5.0635 5.0635 5.0666 5.0666 7.6728 7.6728 7.9485 7.9485 7.9620 7.9620 11.7349 11.7349 13.1973 13.1973 16.8735 16.8735 17.1566 17.1566 k = 0.0000 0.0091-0.0000 ( 1103 PWs) bands (ev): -8.6977 -8.6977 -5.0697 -5.0696 1.5517 1.5517 5.0592 5.0593 5.0660 5.0661 7.6714 7.6718 7.9452 7.9456 7.9598 7.9598 11.7394 11.7394 13.2013 13.2013 16.8753 16.8756 17.1571 17.1575 k = 0.0000 0.0182-0.0000 ( 1103 PWs) bands (ev): -8.6947 -8.6947 -5.0692 -5.0690 1.5545 1.5546 5.0436 5.0440 5.0679 5.0680 7.6674 7.6683 7.9321 7.9330 7.9567 7.9569 11.7528 11.7529 13.2133 13.2134 16.8811 16.8816 17.1589 17.1594 k = 0.0000 0.0273-0.0000 ( 1105 PWs) bands (ev): -8.6897 -8.6897 -5.0685 -5.0681 1.5591 1.5593 5.0177 5.0182 5.0716 5.0716 7.6609 7.6623 7.9074 7.9088 7.9551 7.9552 11.7749 11.7750 13.2333 13.2334 16.8902 16.8910 17.1609 17.1613 k = 0.0000 0.0364-0.0000 ( 1105 PWs) bands (ev): -8.6826 -8.6826 -5.0674 -5.0669 1.5657 1.5659 4.9819 4.9825 5.0767 5.0767 7.6516 7.6536 7.8724 7.8744 7.9538 7.9539 11.8050 11.8052 13.2612 13.2614 16.9021 16.9030 17.1629 17.1632 k = 0.0000 0.0455-0.0000 ( 1105 PWs) bands (ev): -8.6736 -8.6736 -5.0660 -5.0654 1.5742 1.5744 4.9366 4.9375 5.0833 5.0833 7.6392 7.6421 7.8282 7.8310 7.9525 7.9526 11.8425 11.8428 13.2970 13.2972 16.9155 16.9167 17.1650 17.1652 k = 0.0000 0.0545-0.0000 ( 1105 PWs) bands (ev): -8.6626 -8.6626 -5.0643 -5.0636 1.5845 1.5847 4.8826 4.8836 5.0914 5.0914 7.6232 7.6274 7.7755 7.7796 7.9510 7.9511 11.8867 11.8871 13.3405 13.3409 16.9295 16.9309 17.1673 17.1674 k = 0.0000 0.0636-0.0000 ( 1101 PWs) bands (ev): -8.6496 -8.6496 -5.0624 -5.0616 1.5966 1.5970 4.8206 4.8217 5.1009 5.1010 7.6019 7.6084 7.7160 7.7223 7.9493 7.9494 11.9366 11.9371 13.3918 13.3923 16.9429 16.9444 17.1699 17.1700 k = 0.0000 0.0727-0.0000 ( 1101 PWs) bands (ev): -8.6346 -8.6346 -5.0603 -5.0594 1.6106 1.6110 4.7510 4.7522 5.1119 5.1119 7.5715 7.5817 7.6539 7.6638 7.9473 7.9474 11.9913 11.9920 13.4506 13.4512 16.9548 16.9564 17.1728 17.1728 k = 0.0000 0.0818-0.0000 ( 1101 PWs) bands (ev): -8.6176 -8.6176 -5.0580 -5.0570 1.6264 1.6268 4.6747 4.6761 5.1242 5.1243 7.5234 7.5354 7.6015 7.6131 7.9450 7.9451 12.0500 12.0507 13.5167 13.5175 16.9649 16.9664 17.1760 17.1760 k = 0.0000 0.0909-0.0000 ( 1101 PWs) bands (ev): -8.5987 -8.5987 -5.0557 -5.0545 1.6440 1.6444 4.5925 4.5940 5.1380 5.1380 7.4542 7.4635 7.5654 7.5744 7.9424 7.9425 12.1117 12.1126 13.5900 13.5910 16.9730 16.9745 17.1794 17.1795 k = 0.0000 0.1000-0.0000 ( 1103 PWs) bands (ev): -8.5778 -8.5778 -5.0532 -5.0519 1.6633 1.6638 4.5052 4.5067 5.1532 5.1532 7.3709 7.3780 7.5342 7.5409 7.9395 7.9395 12.1757 12.1767 13.6701 13.6713 16.9793 16.9807 17.1831 17.1832 k = 0.0000 0.1091-0.0000 ( 1109 PWs) bands (ev): -8.5550 -8.5549 -5.0507 -5.0493 1.6843 1.6849 4.4134 4.4150 5.1698 5.1698 7.2790 7.2848 7.5023 7.5076 7.9361 7.9361 12.2413 12.2425 13.7567 13.7580 16.9842 16.9854 17.1871 17.1872 k = 0.0000 0.1182-0.0000 ( 1099 PWs) bands (ev): -8.5302 -8.5302 -5.0483 -5.0468 1.7071 1.7078 4.3181 4.3197 5.1878 5.1878 7.1812 7.1862 7.4686 7.4730 7.9324 7.9324 12.3080 12.3094 13.8494 13.8509 16.9879 16.9891 17.1913 17.1914 k = 0.0000 0.1273-0.0000 ( 1099 PWs) bands (ev): -8.5035 -8.5035 -5.0461 -5.0445 1.7315 1.7322 4.2197 4.2214 5.2070 5.2070 7.0786 7.0831 7.4324 7.4362 7.9282 7.9283 12.3754 12.3768 13.9476 13.9494 16.9908 16.9918 17.1957 17.1958 k = 0.0000 0.1364-0.0000 ( 1105 PWs) bands (ev): -8.4749 -8.4749 -5.0440 -5.0423 1.7574 1.7582 4.1191 4.1208 5.2276 5.2276 6.9718 6.9759 7.3934 7.3969 7.9235 7.9235 12.4430 12.4445 14.0509 14.0528 16.9930 16.9939 17.2003 17.2004 k = 0.0000 0.1455-0.0000 ( 1109 PWs) bands (ev): -8.4445 -8.4444 -5.0423 -5.0405 1.7848 1.7857 4.0170 4.0186 5.2495 5.2495 6.8616 6.8655 7.3518 7.3550 7.9182 7.9182 12.5106 12.5122 14.1586 14.1608 16.9947 16.9955 17.2051 17.2051 k = 0.0000 0.1545-0.0000 ( 1109 PWs) bands (ev): -8.4121 -8.4121 -5.0409 -5.0390 1.8136 1.8146 3.9139 3.9155 5.2726 5.2726 6.7487 6.7523 7.3076 7.3106 7.9125 7.9126 12.5782 12.5799 14.2702 14.2726 16.9961 16.9968 17.2099 17.2100 k = 0.0000 0.1636-0.0000 ( 1113 PWs) bands (ev): -8.3779 -8.3779 -5.0400 -5.0380 1.8437 1.8449 3.8105 3.8120 5.2970 5.2970 6.6332 6.6368 7.2607 7.2635 7.9063 7.9064 12.6456 12.6473 14.3851 14.3877 16.9972 16.9979 17.2148 17.2149 k = 0.0000 0.1727-0.0000 ( 1113 PWs) bands (ev): -8.3419 -8.3419 -5.0396 -5.0375 1.8750 1.8762 3.7075 3.7090 5.3226 5.3226 6.5158 6.5193 7.2112 7.2139 7.8996 7.8996 12.7128 12.7146 14.5027 14.5054 16.9981 16.9988 17.2199 17.2199 k = 0.0000 0.1818-0.0000 ( 1115 PWs) bands (ev): -8.3041 -8.3041 -5.0400 -5.0378 1.9072 1.9086 3.6056 3.6069 5.3494 5.3494 6.3968 6.4002 7.1591 7.1617 7.8921 7.8921 12.7799 12.7817 14.6223 14.6253 16.9989 16.9995 17.2249 17.2250 k = 0.0000 0.1909-0.0000 ( 1115 PWs) bands (ev): -8.2646 -8.2645 -5.0411 -5.0388 1.9402 1.9417 3.5053 3.5065 5.3773 5.3773 6.2766 6.2799 7.1046 7.1070 7.8841 7.8841 12.8469 12.8487 14.7435 14.7466 16.9996 17.0001 17.2300 17.2301 k = 0.0000 0.2000-0.0000 ( 1111 PWs) bands (ev): -8.2232 -8.2231 -5.0431 -5.0408 1.9736 1.9753 3.4075 3.4085 5.4064 5.4064 6.1554 6.1586 7.0475 7.0499 7.8754 7.8754 12.9140 12.9157 14.8657 14.8690 17.0001 17.0006 17.2351 17.2351 k = 0.0000 0.2091-0.0000 ( 1111 PWs) bands (ev): -8.1802 -8.1801 -5.0461 -5.0437 2.0070 2.0090 3.3128 3.3136 5.4365 5.4365 6.0337 6.0369 6.9882 6.9905 7.8660 7.8660 12.9810 12.9828 14.9884 14.9920 17.0002 17.0008 17.2401 17.2402 k = 0.0000 0.2182-0.0000 ( 1111 PWs) bands (ev): -8.1354 -8.1353 -5.0503 -5.0478 2.0399 2.0421 3.2221 3.2228 5.4677 5.4677 5.9117 5.9148 6.9265 6.9288 7.8559 7.8559 13.0483 13.0500 15.1113 15.1150 17.0001 17.0006 17.2451 17.2451 k = 0.0000 0.2273-0.0000 ( 1111 PWs) bands (ev): -8.0890 -8.0889 -5.0557 -5.0532 2.0714 2.0740 3.1367 3.1370 5.4999 5.4999 5.7897 5.7927 6.8627 6.8649 7.8450 7.8450 13.1158 13.1175 15.2339 15.2379 16.9994 17.0000 17.2499 17.2500 k = 0.0000 0.2364-0.0000 ( 1111 PWs) bands (ev): -8.0410 -8.0408 -5.0625 -5.0599 2.1006 2.1036 3.0578 3.0578 5.5330 5.5330 5.6679 5.6709 6.7967 6.7989 7.8333 7.8333 13.1836 13.1853 15.3560 15.3601 16.9982 16.9988 17.2547 17.2548 k = 0.0000 0.2455-0.0000 ( 1107 PWs) bands (ev): -7.9913 -7.9912 -5.0708 -5.0682 2.1261 2.1294 2.9867 2.9872 5.5468 5.5495 5.5670 5.5672 6.7288 6.7309 7.8208 7.8209 13.2519 13.2535 15.4774 15.4817 16.9963 16.9969 17.2594 17.2594 k = 0.0000 0.2545-0.0000 ( 1107 PWs) bands (ev): -7.9402 -7.9400 -5.0807 -5.0780 2.1458 2.1496 2.9259 2.9268 5.4264 5.4292 5.6018 5.6018 6.6589 6.6610 7.8076 7.8076 13.3206 13.3222 15.5977 15.6021 16.9933 16.9939 17.2639 17.2639 k = 0.0000 0.2636-0.0000 ( 1108 PWs) bands (ev): -7.8875 -7.8873 -5.0924 -5.0897 2.1578 2.1620 2.8777 2.8791 5.3071 5.3098 5.6374 5.6374 6.5873 6.5893 7.7934 7.7935 13.3899 13.3915 15.7167 15.7214 16.9892 16.9898 17.2683 17.2683 k = 0.0000 0.2727-0.0000 ( 1120 PWs) bands (ev): -7.8334 -7.8331 -5.1059 -5.1031 2.1598 2.1644 2.8444 2.8462 5.1891 5.1917 5.6736 5.6737 6.5139 6.5158 7.7785 7.7785 13.4598 13.4612 15.8345 15.8393 16.9835 16.9841 17.2724 17.2724 k = 0.0000 0.2818-0.0000 ( 1120 PWs) bands (ev): -7.7778 -7.7775 -5.1213 -5.1186 2.1510 2.1558 2.8276 2.8296 5.0727 5.0752 5.7106 5.7106 6.4389 6.4408 7.7626 7.7626 13.5303 13.5317 15.9508 15.9557 16.9762 16.9768 17.2764 17.2765 k = 0.0000 0.2909-0.0000 ( 1120 PWs) bands (ev): -7.7209 -7.7206 -5.1389 -5.1361 2.1315 2.1363 2.8269 2.8289 4.9581 4.9606 5.7482 5.7482 6.3624 6.3642 7.7459 7.7460 13.6015 13.6028 16.0656 16.0707 16.9668 16.9675 17.2803 17.2803 k = 0.0000 0.3000-0.0000 ( 1120 PWs) bands (ev): -7.6626 -7.6623 -5.1586 -5.1558 2.1032 2.1080 2.8405 2.8425 4.8457 4.8481 5.7863 5.7863 6.2845 6.2863 7.7284 7.7284 13.6733 13.6746 16.1788 16.1841 16.9550 16.9558 17.2839 17.2840 k = 0.0000 0.3091-0.0000 ( 1118 PWs) bands (ev): -7.6031 -7.6028 -5.1805 -5.1778 2.0687 2.0733 2.8659 2.8677 4.7358 4.7380 5.8248 5.8248 6.2053 6.2070 7.7101 7.7101 13.7458 13.7471 16.2904 16.2958 16.9406 16.9413 17.2874 17.2874 k = 0.0000 0.3182-0.0000 ( 1122 PWs) bands (ev): -7.5425 -7.5421 -5.2048 -5.2021 2.0307 2.0351 2.9003 2.9019 4.6285 4.6306 5.8637 5.8637 6.1249 6.1265 7.6908 7.6908 13.8189 13.8202 16.4002 16.4057 16.9231 16.9239 17.2907 17.2907 k = 0.0000 0.3273-0.0000 ( 1122 PWs) bands (ev): -7.4806 -7.4802 -5.2315 -5.2288 1.9912 1.9953 2.9414 2.9428 4.5245 4.5265 5.9028 5.9028 6.0435 6.0450 7.6709 7.6709 13.8927 13.8939 16.5084 16.5140 16.9023 16.9032 17.2938 17.2938 k = 0.0000 0.3364-0.0000 ( 1116 PWs) bands (ev): -7.4177 -7.4173 -5.2606 -5.2579 1.9520 1.9558 2.9874 2.9885 4.4242 4.4260 5.9419 5.9420 5.9610 5.9626 7.6502 7.6502 13.9670 13.9681 16.6149 16.6205 16.8780 16.8790 17.2967 17.2967 k = 0.0000 0.3455-0.0000 ( 1116 PWs) bands (ev): -7.3539 -7.3534 -5.2921 -5.2895 1.9141 1.9176 3.0368 3.0377 4.3280 4.3296 5.8777 5.8790 5.9813 5.9813 7.6288 7.6288 14.0418 14.0429 16.7193 16.7249 16.8499 16.8510 17.2994 17.2994 k = 0.0000 0.3545-0.0000 ( 1118 PWs) bands (ev): -7.2891 -7.2886 -5.3262 -5.3235 1.8783 1.8816 3.0882 3.0889 4.2366 4.2380 5.7935 5.7948 6.0205 6.0205 7.6068 7.6068 14.1169 14.1180 16.8154 16.8157 16.8240 16.8310 17.3020 17.3020 k = 0.0000 0.3636-0.0000 ( 1118 PWs) bands (ev): -7.2235 -7.2229 -5.3627 -5.3601 1.8453 1.8483 3.1405 3.1409 4.1510 4.1522 5.7087 5.7100 6.0594 6.0594 7.5843 7.5843 14.1924 14.1934 16.7818 16.7825 16.9224 16.9284 17.3043 17.3044 k = 0.0000 0.3727-0.0000 ( 1118 PWs) bands (ev): -7.1572 -7.1566 -5.4016 -5.3991 1.8152 1.8181 3.1920 3.1921 4.0726 4.0735 5.6234 5.6245 6.0980 6.0980 7.5614 7.5614 14.2679 14.2689 16.7420 16.7429 17.0204 17.0263 17.3065 17.3066 k = 0.0000 0.3818-0.0000 ( 1116 PWs) bands (ev): -7.0902 -7.0896 -5.4430 -5.4405 1.7884 1.7910 3.2406 3.2408 4.0032 4.0038 5.5376 5.5386 6.1360 6.1360 7.5381 7.5382 14.3434 14.3443 16.6987 16.6996 17.1158 17.1216 17.3086 17.3086 k = 0.0000 0.3909-0.0000 ( 1112 PWs) bands (ev): -7.0227 -7.0220 -5.4867 -5.4843 1.7649 1.7673 3.2836 3.2842 3.9458 3.9460 5.4514 5.4523 6.1732 6.1732 7.5148 7.5148 14.4186 14.4195 16.6521 16.6530 17.2082 17.2138 17.3105 17.3105 k = 0.0000 0.4000-0.0000 ( 1116 PWs) bands (ev): -6.9548 -6.9541 -5.5327 -5.5304 1.7446 1.7467 3.3173 3.3183 3.9037 3.9039 5.3649 5.3658 6.2094 6.2094 7.4914 7.4914 14.4931 14.4940 16.6025 16.6034 17.2970 17.3025 17.3122 17.3123 k = 0.0000 0.4091-0.0000 ( 1116 PWs) bands (ev): -6.8866 -6.8858 -5.5809 -5.5786 1.7274 1.7293 3.3378 3.3391 3.8814 3.8820 5.2784 5.2792 6.2444 6.2444 7.4683 7.4683 14.5667 14.5675 16.5507 16.5516 17.3137 17.3137 17.3820 17.3871 k = 0.0000 0.4182-0.0000 ( 1108 PWs) bands (ev): -6.8183 -6.8175 -5.6310 -5.6289 1.7131 1.7148 3.3425 3.3441 3.8819 3.8828 5.1918 5.1925 6.2779 6.2779 7.4458 7.4458 14.6389 14.6396 16.4974 16.4982 17.3152 17.3152 17.4623 17.4670 k = 0.0000 0.4273-0.0000 ( 1112 PWs) bands (ev): -6.7501 -6.7492 -5.6831 -5.6810 1.7015 1.7030 3.3326 3.3343 3.9040 3.9050 5.1052 5.1058 6.3095 6.3095 7.4239 7.4240 14.7089 14.7097 16.4432 16.4440 17.3164 17.3164 17.5368 17.5411 k = 0.0000 0.4364-0.0000 ( 1112 PWs) bands (ev): -6.6822 -6.6812 -5.7367 -5.7347 1.6924 1.6937 3.3125 3.3141 3.9438 3.9448 5.0189 5.0194 6.3389 6.3389 7.4033 7.4033 14.7762 14.7769 16.3893 16.3901 17.3175 17.3175 17.6047 17.6084 k = 0.0000 0.4455-0.0000 ( 1106 PWs) bands (ev): -6.6148 -6.6138 -5.7917 -5.7898 1.6854 1.6865 3.2874 3.2888 3.9964 3.9973 4.9328 4.9332 6.3658 6.3658 7.3841 7.3841 14.8397 14.8403 16.3369 16.3377 17.3185 17.3185 17.6649 17.6680 k = 0.0000 0.4545-0.0000 ( 1106 PWs) bands (ev): -6.5485 -6.5474 -5.8476 -5.8458 1.6802 1.6811 3.2612 3.2624 4.0577 4.0585 4.8471 4.8475 6.3896 6.3896 7.3668 7.3668 14.8982 14.8988 16.2875 16.2881 17.3193 17.3194 17.7164 17.7189 k = 0.0000 0.4636-0.0000 ( 1106 PWs) bands (ev): -6.4839 -6.4828 -5.9036 -5.9019 1.6765 1.6772 3.2370 3.2379 4.1253 4.1259 4.7620 4.7623 6.4099 6.4099 7.3519 7.3519 14.9501 14.9506 16.2427 16.2432 17.3200 17.3200 17.7585 17.7603 k = 0.0000 0.4727-0.0000 ( 1106 PWs) bands (ev): -6.4223 -6.4212 -5.9585 -5.9569 1.6740 1.6746 3.2166 3.2173 4.1971 4.1977 4.6777 4.6778 6.4262 6.4262 7.3396 7.3396 14.9937 14.9940 16.2046 16.2050 17.3205 17.3205 17.7910 17.7922 k = 0.0000 0.4818-0.0000 ( 1108 PWs) bands (ev): -6.3665 -6.3655 -6.0094 -6.0081 1.6725 1.6729 3.2013 3.2018 4.2723 4.2727 4.5942 4.5942 6.4382 6.4382 7.3306 7.3306 15.0268 15.0271 16.1752 16.1755 17.3208 17.3208 17.8137 17.8144 k = 0.0000 0.4909-0.0000 ( 1108 PWs) bands (ev): -6.3230 -6.3223 -6.0497 -6.0489 1.6717 1.6719 3.1918 3.1921 4.3497 4.3500 4.5119 4.5120 6.4456 6.4456 7.3250 7.3250 15.0477 15.0479 16.1566 16.1568 17.3211 17.3211 17.8271 17.8275 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.3049 -6.3049 -6.0661 -6.0661 1.6715 1.6715 3.1887 3.1887 4.4201 4.4201 4.4401 4.4401 6.4481 6.4481 7.3231 7.3231 15.0549 15.0549 16.1503 16.1503 17.3211 17.3211 17.8317 17.8317 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.3049 -6.3049 -6.0661 -6.0661 1.6715 1.6715 3.1887 3.1887 4.4201 4.4201 4.4401 4.4401 6.4481 6.4481 7.3231 7.3231 15.0549 15.0549 16.1503 16.1503 17.3211 17.3211 17.8317 17.8317 k = 0.0091 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.3041 -6.3041 -6.0654 -6.0654 1.6717 1.6717 3.1890 3.1892 4.4206 4.4206 4.4406 4.4406 6.4436 6.4438 7.3200 7.3204 15.0610 15.0611 16.1461 16.1464 17.2937 17.2943 17.8333 17.8335 k = 0.0182 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.3018 -6.3018 -6.0634 -6.0633 1.6725 1.6725 3.1902 3.1905 4.4220 4.4221 4.4421 4.4422 6.4305 6.4308 7.3110 7.3119 15.0791 15.0793 16.1339 16.1344 17.2206 17.2216 17.8337 17.8341 k = 0.0273 0.5000-0.0000 ( 1104 PWs) bands (ev): -6.2979 -6.2979 -6.0601 -6.0598 1.6737 1.6737 3.1920 3.1925 4.4244 4.4246 4.4445 4.4447 6.4090 6.4093 7.2963 7.2977 15.1091 15.1094 16.1136 16.1143 17.1178 17.1191 17.8270 17.8275 k = 0.0364 0.5000-0.0000 ( 1112 PWs) bands (ev): -6.2926 -6.2925 -6.0554 -6.0550 1.6753 1.6754 3.1947 3.1953 4.4277 4.4279 4.4480 4.4483 6.3789 6.3794 7.2758 7.2776 15.1506 15.1510 16.0853 16.0862 16.9974 16.9989 17.8113 17.8117 k = 0.0455 0.5000-0.0000 ( 1112 PWs) bands (ev): -6.2856 -6.2856 -6.0493 -6.0489 1.6774 1.6775 3.1980 3.1989 4.4319 4.4322 4.4525 4.4528 6.3412 6.3417 7.2501 7.2523 15.2033 15.2037 16.0490 16.0501 16.8668 16.8684 17.7872 17.7877 k = 0.0545 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2772 -6.2772 -6.0419 -6.0414 1.6799 1.6799 3.2021 3.2030 4.4370 4.4374 4.4579 4.4583 6.2959 6.2966 7.2191 7.2217 15.2664 15.2669 16.0049 16.0061 16.7300 16.7317 17.7557 17.7560 k = 0.0636 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2672 -6.2672 -6.0332 -6.0327 1.6826 1.6827 3.2068 3.2079 4.4431 4.4436 4.4643 4.4647 6.2437 6.2445 7.1832 7.1862 15.3391 15.3397 15.9530 15.9544 16.5897 16.5914 17.7175 17.7177 k = 0.0727 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2558 -6.2558 -6.0232 -6.0226 1.6856 1.6857 3.2120 3.2133 4.4501 4.4506 4.4716 4.4721 6.1851 6.1860 7.1427 7.1461 15.4205 15.4210 15.8936 15.8951 16.4475 16.4494 17.6731 17.6733 k = 0.0818 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2429 -6.2428 -6.0119 -6.0112 1.6887 1.6889 3.2178 3.2193 4.4579 4.4584 4.4798 4.4805 6.1207 6.1217 7.0979 7.1017 15.5086 15.5090 15.8269 15.8284 16.3055 16.3076 17.6233 17.6234 k = 0.0909 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2285 -6.2285 -5.9993 -5.9986 1.6920 1.6921 3.2241 3.2257 4.4665 4.4671 4.4890 4.4897 6.0511 6.0523 7.0491 7.0533 15.6002 15.6002 15.7532 15.7548 16.1667 16.1693 17.5687 17.5687 k = 0.1000 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.2127 -6.2126 -5.9855 -5.9847 1.6951 1.6953 3.2306 3.2324 4.4759 4.4766 4.4990 4.4998 5.9770 5.9783 6.9969 7.0014 15.6729 15.6744 15.6840 15.6850 16.0406 16.0444 17.5100 17.5102 k = 0.1091 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.1954 -6.1954 -5.9705 -5.9696 1.6981 1.6983 3.2375 3.2394 4.4861 4.4868 4.5098 4.5107 5.8992 5.9006 6.9415 6.9464 15.5864 15.5880 15.7166 15.7191 15.9700 15.9755 17.4484 17.4487 k = 0.1182 0.5000-0.0000 ( 1116 PWs) bands (ev): -6.1768 -6.1767 -5.9543 -5.9533 1.7008 1.7010 3.2444 3.2465 4.4970 4.4978 4.5214 4.5224 5.8181 5.8197 6.8836 6.8887 15.4942 15.4957 15.6409 15.6427 16.0131 16.0182 17.3855 17.3861 k = 0.1273 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.1568 -6.1567 -5.9369 -5.9359 1.7031 1.7033 3.2514 3.2537 4.5086 4.5094 4.5338 4.5349 5.7348 5.7364 6.8235 6.8290 15.3967 15.3982 15.5144 15.5155 16.1080 16.1126 17.3239 17.3247 k = 0.1364 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.1354 -6.1354 -5.9185 -5.9174 1.7047 1.7050 3.2583 3.2606 4.5208 4.5217 4.5468 4.5480 5.6495 5.6513 6.7616 6.7674 15.2944 15.2958 15.3756 15.3763 16.2114 16.2159 17.2675 17.2687 k = 0.1455 0.5000-0.0000 ( 1120 PWs) bands (ev): -6.1128 -6.1127 -5.8989 -5.8978 1.7055 1.7058 3.2648 3.2673 4.5335 4.5345 4.5604 4.5617 5.5631 5.5650 6.6984 6.7044 15.1877 15.1889 15.2332 15.2338 16.3079 16.3126 17.2229 17.2245 k = 0.1545 0.5000-0.0000 ( 1120 PWs) bands (ev): -6.0889 -6.0888 -5.8784 -5.8772 1.7054 1.7056 3.2709 3.2735 4.5468 4.5479 4.5746 4.5761 5.4762 5.4784 6.6345 6.6407 15.0773 15.0782 15.0899 15.0906 16.3848 16.3898 17.2010 17.2029 k = 0.1636 0.5000-0.0000 ( 1120 PWs) bands (ev): -6.0637 -6.0637 -5.8568 -5.8556 1.7040 1.7043 3.2764 3.2791 4.5607 4.5618 4.5893 4.5910 5.3896 5.3920 6.5703 6.5768 14.9467 14.9469 14.9637 14.9649 16.4285 16.4335 17.2144 17.2164 k = 0.1727 0.5000-0.0000 ( 1126 PWs) bands (ev): -6.0374 -6.0374 -5.8343 -5.8330 1.7012 1.7016 3.2811 3.2839 4.5748 4.5760 4.6043 4.6062 5.3039 5.3065 6.5064 6.5131 14.8041 14.8044 14.8472 14.8482 16.4311 16.4359 17.2704 17.2721 k = 0.1818 0.5000-0.0000 ( 1126 PWs) bands (ev): -6.0100 -6.0099 -5.8109 -5.8095 1.6969 1.6972 3.2847 3.2877 4.5895 4.5907 4.6196 4.6217 5.2198 5.2226 6.4432 6.4500 14.6627 14.6630 14.7283 14.7292 16.3969 16.4011 17.3644 17.3657 k = 0.1909 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.9815 -5.9814 -5.7866 -5.7852 1.6906 1.6910 3.2871 3.2901 4.6045 4.6058 4.6348 4.6373 5.1380 5.1412 6.3813 6.3882 14.5225 14.5228 14.6076 14.6083 16.3363 16.3400 17.4855 17.4863 k = 0.2000 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.9519 -5.9518 -5.7616 -5.7602 1.6822 1.6827 3.2881 3.2912 4.6199 4.6212 4.6497 4.6526 5.0594 5.0630 6.3210 6.3281 14.3839 14.3842 14.4854 14.4860 16.2587 16.2621 17.6239 17.6243 k = 0.2091 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.9214 -5.9213 -5.7359 -5.7344 1.6716 1.6720 3.2874 3.2905 4.6355 4.6368 4.6634 4.6669 4.9850 4.9892 6.2629 6.2700 14.2470 14.2474 14.3621 14.3626 16.1704 16.1735 17.7733 17.7734 k = 0.2182 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.8899 -5.8899 -5.7095 -5.7080 1.6583 1.6588 3.2848 3.2879 4.6513 4.6526 4.6746 4.6790 4.9165 4.9217 6.2074 6.2146 14.1120 14.1124 14.2382 14.2385 16.0754 16.0782 17.9294 17.9296 k = 0.2273 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.8577 -5.8576 -5.6825 -5.6810 1.6424 1.6429 3.2801 3.2832 4.6672 4.6686 4.6800 4.6856 4.8578 4.8641 6.1548 6.1620 13.9791 13.9795 14.1140 14.1142 15.9760 15.9787 18.0899 18.0902 k = 0.2364 0.5000-0.0000 ( 1134 PWs) bands (ev): -5.8246 -5.8246 -5.6550 -5.6534 1.6235 1.6240 3.2731 3.2762 4.6724 4.6778 4.6845 4.6850 4.8167 4.8236 6.1055 6.1127 13.8484 13.8489 13.9898 13.9899 15.8739 15.8764 18.2529 18.2534 k = 0.2455 0.5000-0.0000 ( 1134 PWs) bands (ev): -5.7909 -5.7908 -5.6271 -5.6255 1.6017 1.6022 3.2637 3.2667 4.6465 4.6514 4.7002 4.7013 4.8007 4.8065 6.0599 6.0671 13.7201 13.7207 13.8660 13.8661 15.7702 15.7725 18.4173 18.4180 k = 0.2545 0.5000-0.0000 ( 1134 PWs) bands (ev): -5.7566 -5.7565 -5.5988 -5.5972 1.5767 1.5772 3.2517 3.2547 4.6074 4.6107 4.7167 4.7178 4.8034 4.8074 6.0182 6.0254 13.5944 13.5950 13.7429 13.7431 15.6657 15.6680 18.5820 18.5827 k = 0.2636 0.5000-0.0000 ( 1134 PWs) bands (ev): -5.7217 -5.7217 -5.5702 -5.5686 1.5486 1.5491 3.2371 3.2400 4.5647 4.5667 4.7333 4.7345 4.8143 4.8171 5.9806 5.9877 13.4714 13.4720 13.6209 13.6212 15.5613 15.5635 18.7460 18.7468 k = 0.2727 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.6865 -5.6864 -5.5415 -5.5399 1.5174 1.5180 3.2199 3.2227 4.5233 4.5245 4.7502 4.7513 4.8285 4.8305 5.9472 5.9542 13.3512 13.3519 13.5002 13.5006 15.4574 15.4595 18.9088 18.9096 k = 0.2818 0.5000-0.0000 ( 1128 PWs) bands (ev): -5.6509 -5.6508 -5.5126 -5.5110 1.4832 1.4838 3.2000 3.2027 4.4852 4.4859 4.7672 4.7682 4.8442 4.8456 5.9179 5.9248 13.2341 13.2348 13.3813 13.3817 15.3545 15.3566 19.0693 19.0702 k = 0.2909 0.5000-0.0000 ( 1132 PWs) bands (ev): -5.6151 -5.6151 -5.4838 -5.4822 1.4462 1.4468 3.1776 3.1801 4.4512 4.4515 4.7843 4.7852 4.8604 4.8615 5.8928 5.8996 13.1201 13.1208 13.2642 13.2648 15.2531 15.2551 19.2269 19.2278 k = 0.3000 0.5000-0.0000 ( 1132 PWs) bands (ev): -5.5793 -5.5792 -5.4550 -5.4534 1.4066 1.4072 3.1528 3.1551 4.4218 4.4219 4.8015 4.8023 4.8769 4.8776 5.8718 5.8785 13.0095 13.0102 13.1494 13.1501 15.1535 15.1554 19.3812 19.3821 k = 0.3091 0.5000-0.0000 ( 1132 PWs) bands (ev): -5.5435 -5.5434 -5.4265 -5.4249 1.3647 1.3653 3.1258 3.1279 4.3968 4.3970 4.8188 4.8195 4.8932 4.8937 5.8548 5.8613 12.9024 12.9031 13.0372 13.0379 15.0561 15.0579 19.5314 19.5323 k = 0.3182 0.5000-0.0000 ( 1128 PWs) bands (ev): -5.5078 -5.5077 -5.3982 -5.3967 1.3209 1.3214 3.0968 3.0988 4.3764 4.3767 4.8362 4.8368 4.9092 4.9096 5.8415 5.8478 12.7989 12.7997 12.9277 12.9285 14.9612 14.9630 19.6769 19.6778 k = 0.3273 0.5000-0.0000 ( 1124 PWs) bands (ev): -5.4724 -5.4723 -5.3704 -5.3689 1.2754 1.2760 3.0662 3.0680 4.3602 4.3607 4.8537 4.8541 4.9249 4.9250 5.8317 5.8378 12.6992 12.7000 12.8213 12.8222 14.8691 14.8707 19.8172 19.8181 k = 0.3364 0.5000-0.0000 ( 1124 PWs) bands (ev): -5.4374 -5.4374 -5.3430 -5.3416 1.2287 1.2293 3.0343 3.0359 4.3480 4.3486 4.8711 4.8714 4.9399 4.9400 5.8250 5.8310 12.6035 12.6043 12.7183 12.7191 14.7800 14.7816 19.8206 19.8218 k = 0.3455 0.5000-0.0000 ( 1124 PWs) bands (ev): -5.4031 -5.4030 -5.3163 -5.3149 1.1813 1.1818 3.0015 3.0028 4.3396 4.3402 4.8883 4.8885 4.9542 4.9543 5.8212 5.8269 12.5119 12.5127 12.6188 12.6197 14.6942 14.6958 19.7598 19.7607 k = 0.3545 0.5000-0.0000 ( 1124 PWs) bands (ev): -5.3694 -5.3694 -5.2904 -5.2890 1.1336 1.1341 2.9680 2.9692 4.3344 4.3351 4.9054 4.9055 4.9678 4.9680 5.8199 5.8254 12.4246 12.4253 12.5232 12.5241 14.6120 14.6135 19.7008 19.7016 k = 0.3636 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.3367 -5.3366 -5.2653 -5.2639 1.0860 1.0865 2.9343 2.9353 4.3323 4.3330 4.9221 4.9221 4.9806 4.9809 5.8208 5.8261 12.3417 12.3424 12.4318 12.4327 14.5336 14.5350 19.6440 19.6448 k = 0.3727 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.3050 -5.3049 -5.2411 -5.2398 1.0390 1.0395 2.9008 2.9017 4.3327 4.3334 4.9384 4.9385 4.9926 4.9929 5.8236 5.8286 12.2633 12.2640 12.3447 12.3456 14.4592 14.4605 19.5897 19.5904 k = 0.3818 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.2745 -5.2745 -5.2180 -5.2168 0.9931 0.9935 2.8678 2.8686 4.3352 4.3360 4.9542 4.9544 5.0037 5.0041 5.8279 5.8326 12.1896 12.1903 12.2622 12.2631 14.3890 14.3902 19.5382 19.5387 k = 0.3909 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.2454 -5.2454 -5.1961 -5.1950 0.9486 0.9490 2.8357 2.8364 4.3396 4.3403 4.9694 4.9696 5.0140 5.0143 5.8334 5.8378 12.1208 12.1214 12.1846 12.1855 14.3232 14.3243 19.4895 19.4900 k = 0.4000 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.2178 -5.2178 -5.1755 -5.1744 0.9060 0.9064 2.8049 2.8054 4.3453 4.3460 4.9838 4.9841 5.0233 5.0237 5.8397 5.8439 12.0569 12.0575 12.1122 12.1130 14.2619 14.2630 19.4441 19.4444 k = 0.4091 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.1920 -5.1920 -5.1563 -5.1553 0.8657 0.8661 2.7756 2.7761 4.3520 4.3527 4.9974 4.9978 5.0316 5.0320 5.8467 5.8506 11.9982 11.9987 12.0451 12.0459 14.2054 14.2064 19.4019 19.4022 k = 0.4182 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.1681 -5.1681 -5.1385 -5.1376 0.8281 0.8284 2.7482 2.7486 4.3594 4.3600 5.0101 5.0104 5.0391 5.0395 5.8540 5.8575 11.9446 11.9451 11.9837 11.9844 14.1538 14.1547 19.3633 19.3635 k = 0.4273 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.1461 -5.1461 -5.1224 -5.1216 0.7934 0.7937 2.7229 2.7232 4.3671 4.3677 5.0217 5.0221 5.0456 5.0460 5.8613 5.8645 11.8964 11.8968 11.9280 11.9287 14.1072 14.1080 19.3283 19.3285 k = 0.4364 0.5000-0.0000 ( 1126 PWs) bands (ev): -5.1264 -5.1264 -5.1078 -5.1072 0.7621 0.7623 2.7000 2.7002 4.3747 4.3753 5.0322 5.0325 5.0513 5.0517 5.8684 5.8713 11.8536 11.8540 11.8784 11.8790 14.0658 14.0665 19.2971 19.2973 k = 0.4455 0.5000-0.0000 ( 1136 PWs) bands (ev): -5.1091 -5.1090 -5.0951 -5.0945 0.7343 0.7345 2.6797 2.6798 4.3820 4.3825 5.0414 5.0417 5.0561 5.0565 5.8751 5.8775 11.8162 11.8165 11.8351 11.8355 14.0296 14.0303 19.2699 19.2700 k = 0.4545 0.5000-0.0000 ( 1134 PWs) bands (ev): -5.0942 -5.0941 -5.0841 -5.0836 0.7103 0.7105 2.6622 2.6623 4.3886 4.3891 5.0493 5.0495 5.0601 5.0605 5.8811 5.8832 11.7845 11.7847 11.7981 11.7985 13.9989 13.9994 19.2467 19.2468 k = 0.4636 0.5000-0.0000 ( 1140 PWs) bands (ev): -5.0819 -5.0818 -5.0749 -5.0746 0.6904 0.6906 2.6476 2.6477 4.3944 4.3948 5.0558 5.0559 5.0635 5.0638 5.8863 5.8879 11.7583 11.7584 11.7678 11.7680 13.9737 13.9741 19.2275 19.2276 k = 0.4727 0.5000-0.0000 ( 1140 PWs) bands (ev): -5.0724 -5.0722 -5.0676 -5.0674 0.6748 0.6749 2.6362 2.6362 4.3992 4.3995 5.0607 5.0608 5.0662 5.0665 5.8905 5.8918 11.7377 11.7377 11.7443 11.7444 13.9539 13.9543 19.2126 19.2126 k = 0.4818 0.5000-0.0000 ( 1140 PWs) bands (ev): -5.0657 -5.0656 -5.0621 -5.0621 0.6635 0.6636 2.6279 2.6279 4.4028 4.4029 5.0640 5.0640 5.0685 5.0687 5.8937 5.8946 11.7226 11.7227 11.7277 11.7277 13.9398 13.9401 19.2019 19.2019 k = 0.4909 0.5000-0.0000 ( 1128 PWs) bands (ev): -5.0619 -5.0618 -5.0586 -5.0586 0.6568 0.6568 2.6230 2.6230 4.4050 4.4051 5.0659 5.0659 5.0701 5.0702 5.8959 5.8963 11.7133 11.7134 11.7180 11.7180 13.9314 13.9315 19.1954 19.1955 k = 0.5000 0.5000-0.0000 ( 1112 PWs) bands (ev): -5.0606 -5.0606 -5.0574 -5.0574 0.6546 0.6546 2.6214 2.6214 4.4058 4.4058 5.0665 5.0665 5.0707 5.0707 5.8968 5.8968 11.7102 11.7102 11.7148 11.7148 13.9287 13.9287 19.1933 19.1933 k = 0.5000 0.5000-0.0000 ( 1112 PWs) bands (ev): -5.0606 -5.0606 -5.0574 -5.0574 0.6546 0.6546 2.6214 2.6214 4.4058 4.4058 5.0665 5.0665 5.0707 5.0707 5.8968 5.8968 11.7102 11.7102 11.7148 11.7148 13.9287 13.9287 19.1933 19.1933 k = 0.4936 0.4936-0.0000 ( 1124 PWs) bands (ev): -5.0623 -5.0623 -5.0582 -5.0581 0.6568 0.6568 2.6230 2.6230 4.4050 4.4051 5.0654 5.0654 5.0705 5.0707 5.8959 5.8963 11.7129 11.7130 11.7183 11.7184 13.9314 13.9315 19.1954 19.1954 k = 0.4872 0.4872-0.0000 ( 1136 PWs) bands (ev): -5.0696 -5.0695 -5.0582 -5.0580 0.6635 0.6636 2.6279 2.6280 4.4027 4.4029 5.0602 5.0603 5.0723 5.0724 5.8938 5.8946 11.7193 11.7193 11.7308 11.7311 13.9398 13.9400 19.2018 19.2019 k = 0.4808 0.4808-0.0000 ( 1136 PWs) bands (ev): -5.0823 -5.0822 -5.0576 -5.0573 0.6747 0.6748 2.6362 2.6363 4.3990 4.3993 5.0506 5.0507 5.0765 5.0767 5.8906 5.8919 11.7287 11.7287 11.7528 11.7532 13.9538 13.9541 19.2125 19.2126 k = 0.4744 0.4744-0.0000 ( 1136 PWs) bands (ev): -5.1000 -5.1000 -5.0566 -5.0561 0.6903 0.6904 2.6478 2.6479 4.3939 4.3942 5.0370 5.0372 5.0826 5.0828 5.8866 5.8882 11.7416 11.7417 11.7837 11.7843 13.9732 13.9736 19.2274 19.2275 k = 0.4679 0.4679-0.0000 ( 1138 PWs) bands (ev): -5.1227 -5.1227 -5.0552 -5.0547 0.7101 0.7103 2.6627 2.6628 4.3873 4.3877 5.0195 5.0197 5.0906 5.0908 5.8818 5.8838 11.7582 11.7583 11.8233 11.8240 13.9980 13.9986 19.2466 19.2467 k = 0.4615 0.4615-0.0000 ( 1134 PWs) bands (ev): -5.1501 -5.1501 -5.0536 -5.0529 0.7340 0.7342 2.6809 2.6810 4.3792 4.3797 4.9983 4.9987 5.1002 5.1005 5.8764 5.8788 11.7784 11.7786 11.8712 11.8720 14.0281 14.0287 19.2699 19.2700 k = 0.4551 0.4551-0.0000 ( 1126 PWs) bands (ev): -5.1820 -5.1820 -5.0516 -5.0508 0.7619 0.7621 2.7024 2.7025 4.3696 4.3701 4.9736 4.9740 5.1117 5.1120 5.8708 5.8735 11.8025 11.8026 11.9271 11.9281 14.0631 14.0639 19.2975 19.2976 k = 0.4487 0.4487-0.0000 ( 1126 PWs) bands (ev): -5.2182 -5.2182 -5.0494 -5.0485 0.7934 0.7937 2.7271 2.7273 4.3585 4.3590 4.9454 4.9458 5.1248 5.1252 5.8652 5.8682 11.8302 11.8304 11.9909 11.9919 14.1030 14.1038 19.3291 19.3292 k = 0.4423 0.4423-0.0000 ( 1124 PWs) bands (ev): -5.2586 -5.2586 -5.0469 -5.0458 0.8284 0.8287 2.7551 2.7553 4.3459 4.3463 4.9139 4.9143 5.1396 5.1400 5.8599 5.8631 11.8618 11.8620 12.0620 12.0631 14.1476 14.1485 19.3647 19.3649 k = 0.4359 0.4359-0.0000 ( 1124 PWs) bands (ev): -5.3028 -5.3028 -5.0441 -5.0430 0.8667 0.8671 2.7863 2.7865 4.3317 4.3322 4.8792 4.8797 5.1561 5.1565 5.8552 5.8587 11.8972 11.8974 12.1402 12.1414 14.1965 14.1975 19.4044 19.4045 k = 0.4295 0.4295-0.0000 ( 1124 PWs) bands (ev): -5.3507 -5.3507 -5.0411 -5.0399 0.9080 0.9084 2.8207 2.8209 4.3161 4.3165 4.8415 4.8420 5.1742 5.1746 5.8513 5.8550 11.9364 11.9366 12.2251 12.2263 14.2495 14.2505 19.4479 19.4481 k = 0.4231 0.4231-0.0000 ( 1124 PWs) bands (ev): -5.4019 -5.4019 -5.0379 -5.0366 0.9520 0.9525 2.8582 2.8585 4.2991 4.2994 4.8009 4.8015 5.1939 5.1944 5.8487 5.8525 11.9794 11.9796 12.3162 12.3175 14.3064 14.3075 19.4953 19.4955 k = 0.4167 0.4167-0.0000 ( 1124 PWs) bands (ev): -5.4562 -5.4562 -5.0345 -5.0331 0.9987 0.9992 2.8988 2.8991 4.2807 4.2809 4.7578 4.7584 5.2152 5.2157 5.8475 5.8514 12.0262 12.0264 12.4132 12.4146 14.3668 14.3680 19.5464 19.5466 k = 0.4103 0.4103-0.0000 ( 1124 PWs) bands (ev): -5.5134 -5.5134 -5.0310 -5.0294 1.0476 1.0482 2.9424 2.9427 4.2611 4.2612 4.7122 4.7128 5.2381 5.2387 5.8478 5.8519 12.0767 12.0769 12.5157 12.5171 14.4306 14.4319 19.6010 19.6012 k = 0.4038 0.4038-0.0000 ( 1124 PWs) bands (ev): -5.5732 -5.5732 -5.0273 -5.0256 1.0987 1.0994 2.9889 2.9893 4.2403 4.2404 4.6644 4.6651 5.2625 5.2631 5.8501 5.8542 12.1309 12.1311 12.6233 12.6246 14.4974 14.4988 19.6592 19.6594 k = 0.3974 0.3974-0.0000 ( 1128 PWs) bands (ev): -5.6353 -5.6353 -5.0234 -5.0217 1.1517 1.1524 3.0382 3.0387 4.2183 4.2186 4.6146 4.6153 5.2884 5.2891 5.8542 5.8583 12.1887 12.1889 12.7355 12.7368 14.5670 14.5684 19.7206 19.7208 k = 0.3910 0.3910-0.0000 ( 1124 PWs) bands (ev): -5.6996 -5.6996 -5.0195 -5.0176 1.2063 1.2071 3.0903 3.0909 4.1956 4.1960 4.5631 4.5639 5.3159 5.3166 5.8605 5.8646 12.2501 12.2503 12.8518 12.8531 14.6391 14.6406 19.7852 19.7854 k = 0.3846 0.3846-0.0000 ( 1132 PWs) bands (ev): -5.7657 -5.7657 -5.0155 -5.0135 1.2624 1.2633 3.1449 3.1456 4.1722 4.1728 4.5102 4.5110 5.3447 5.3455 5.8689 5.8730 12.3149 12.3151 12.9720 12.9732 14.7133 14.7149 19.8527 19.8529 k = 0.3782 0.3782-0.0000 ( 1132 PWs) bands (ev): -5.8335 -5.8335 -5.0115 -5.0094 1.3199 1.3208 3.2020 3.2027 4.1483 4.1491 4.4561 4.4569 5.3751 5.3758 5.8796 5.8836 12.3830 12.3833 13.0955 13.0967 14.7894 14.7911 19.9230 19.9232 k = 0.3718 0.3718-0.0000 ( 1132 PWs) bands (ev): -5.9027 -5.9027 -5.0074 -5.0052 1.3784 1.3795 3.2612 3.2620 4.1242 4.1252 4.4013 4.4021 5.4068 5.4076 5.8926 5.8965 12.4544 12.4546 13.2218 13.2230 14.8672 14.8689 19.9250 19.9253 k = 0.3654 0.3654-0.0000 ( 1132 PWs) bands (ev): -5.9732 -5.9732 -5.0033 -5.0011 1.4380 1.4391 3.3222 3.3232 4.1001 4.1012 4.3462 4.3469 5.4399 5.4408 5.9078 5.9116 12.5288 12.5290 13.3506 13.3517 14.9462 14.9480 19.8124 19.8127 k = 0.3590 0.3590-0.0000 ( 1128 PWs) bands (ev): -6.0447 -6.0447 -4.9993 -4.9970 1.4984 1.4996 3.3845 3.3858 4.0761 4.0775 4.2913 4.2920 5.4744 5.4753 5.9253 5.9290 12.6060 12.6062 13.4814 13.4824 15.0263 15.0281 19.6959 19.6962 k = 0.3526 0.3526-0.0000 ( 1128 PWs) bands (ev): -6.1171 -6.1171 -4.9954 -4.9929 1.5595 1.5608 3.4476 3.4491 4.0525 4.0541 4.2376 4.2381 5.5102 5.5111 5.9450 5.9486 12.6859 12.6862 13.6136 13.6144 15.1070 15.1089 19.5759 19.5761 k = 0.3462 0.3462-0.0000 ( 1128 PWs) bands (ev): -6.1902 -6.1902 -4.9915 -4.9890 1.6211 1.6226 3.5101 3.5119 4.0295 4.0313 4.1862 4.1866 5.5472 5.5482 5.9669 5.9703 12.7684 12.7686 13.7466 13.7474 15.1880 15.1900 19.4526 19.4528 k = 0.3397 0.3397-0.0000 ( 1120 PWs) bands (ev): -6.2637 -6.2637 -4.9877 -4.9852 1.6832 1.6847 3.5703 3.5726 4.0073 4.0093 4.1394 4.1394 5.5856 5.5867 5.9909 5.9942 12.8531 12.8533 13.8800 13.8807 15.2692 15.2711 19.3265 19.3266 k = 0.3333 0.3333-0.0000 ( 1120 PWs) bands (ev): -6.3377 -6.3377 -4.9841 -4.9815 1.7454 1.7471 3.6243 3.6273 3.9862 3.9883 4.1002 4.1007 5.6252 5.6263 6.0170 6.0201 12.9398 12.9400 14.0132 14.0137 15.3498 15.3519 19.1979 19.1980 k = 0.3269 0.3269-0.0000 ( 1120 PWs) bands (ev): -6.4118 -6.4118 -4.9807 -4.9780 1.8077 1.8095 3.6664 3.6703 3.9662 3.9685 4.0751 4.0762 5.6659 5.6671 6.0450 6.0480 13.0283 13.0285 14.1453 14.1457 15.4298 15.4318 19.0674 19.0675 k = 0.3205 0.3205-0.0000 ( 1128 PWs) bands (ev): -6.4861 -6.4861 -4.9775 -4.9747 1.8698 1.8718 3.6886 3.6932 3.9476 3.9501 4.0724 4.0742 5.7077 5.7089 6.0749 6.0777 13.1183 13.1185 14.2758 14.2761 15.5084 15.5106 18.9355 18.9356 k = 0.3141 0.3141-0.0000 ( 1128 PWs) bands (ev): -6.5602 -6.5602 -4.9744 -4.9716 1.9316 1.9338 3.6865 3.6916 3.9306 3.9333 4.0971 4.0992 5.7506 5.7519 6.1066 6.1092 13.2095 13.2097 14.4038 14.4040 15.5855 15.5877 18.8029 18.8030 k = 0.3077 0.3077-0.0000 ( 1120 PWs) bands (ev): -6.6342 -6.6342 -4.9717 -4.9688 1.9928 1.9952 3.6643 3.6695 3.9153 3.9182 4.1453 4.1473 5.7947 5.7961 6.1402 6.1427 13.3017 13.3019 14.5284 14.5284 15.6606 15.6628 18.6704 18.6704 k = 0.3013 0.3013-0.0000 ( 1114 PWs) bands (ev): -6.7079 -6.7079 -4.9691 -4.9662 2.0530 2.0556 3.6297 3.6350 3.9019 3.9050 4.2092 4.2110 5.8397 5.8412 6.1754 6.1777 13.3945 13.3947 14.6485 14.6486 15.7330 15.7353 18.5387 18.5387 k = 0.2949 0.2949-0.0000 ( 1118 PWs) bands (ev): -6.7812 -6.7812 -4.9669 -4.9639 2.1117 2.1146 3.5892 3.5944 3.8904 3.8937 4.2828 4.2844 5.8857 5.8872 6.2122 6.2143 13.4876 13.4878 14.7626 14.7629 15.8023 15.8046 18.4088 18.4089 k = 0.2885 0.2885-0.0000 ( 1118 PWs) bands (ev): -6.8540 -6.8540 -4.9650 -4.9620 2.1686 2.1718 3.5466 3.5519 3.8810 3.8845 4.3626 4.3640 5.9326 5.9342 6.2505 6.2524 13.5806 13.5808 14.8697 14.8701 15.8680 15.8704 18.2820 18.2822 k = 0.2821 0.2821-0.0000 ( 1122 PWs) bands (ev): -6.9262 -6.9262 -4.9633 -4.9603 2.2230 2.2264 3.5045 3.5100 3.8739 3.8775 4.4467 4.4479 5.9804 5.9820 6.2902 6.2919 13.6731 13.6733 14.9679 14.9684 15.9295 15.9319 18.1597 18.1599 k = 0.2756 0.2756-0.0000 ( 1122 PWs) bands (ev): -6.9977 -6.9977 -4.9620 -4.9590 2.2740 2.2777 3.4649 3.4706 3.8690 3.8728 4.5339 4.5350 6.0290 6.0307 6.3312 6.3328 13.7648 13.7650 15.0556 15.0563 15.9863 15.9889 18.0434 18.0437 k = 0.2692 0.2692-0.0000 ( 1124 PWs) bands (ev): -7.0684 -7.0684 -4.9610 -4.9580 2.3206 2.3247 3.4295 3.4354 3.8665 3.8704 4.6235 4.6244 6.0783 6.0801 6.3735 6.3749 13.8553 13.8555 15.1307 15.1314 16.0381 16.0407 17.9350 17.9353 k = 0.2628 0.2628-0.0000 ( 1120 PWs) bands (ev): -7.1382 -7.1382 -4.9604 -4.9573 2.3617 2.3661 3.3999 3.4060 3.8664 3.8704 4.7151 4.7160 6.1284 6.1303 6.4171 6.4182 13.9440 13.9442 15.1909 15.1917 16.0845 16.0871 17.8363 17.8367 k = 0.2564 0.2564-0.0000 ( 1120 PWs) bands (ev): -7.2072 -7.2071 -4.9601 -4.9570 2.3959 2.4005 3.3777 3.3840 3.8689 3.8730 4.8083 4.8091 6.1790 6.1810 6.4616 6.4626 14.0305 14.0307 15.2341 15.2349 16.1250 16.1277 17.7493 17.7498 k = 0.2500 0.2500-0.0000 ( 1120 PWs) bands (ev): -7.2751 -7.2751 -4.9602 -4.9571 2.4219 2.4267 3.3646 3.3710 3.8739 3.8781 4.9029 4.9036 6.2302 6.2323 6.5072 6.5079 14.1143 14.1144 15.2582 15.2590 16.1596 16.1624 17.6757 17.6763 k = 0.2436 0.2436-0.0000 ( 1120 PWs) bands (ev): -7.3419 -7.3419 -4.9606 -4.9575 2.4386 2.4436 3.3616 3.3681 3.8815 3.8857 4.9987 4.9994 6.2819 6.2841 6.5537 6.5542 14.1946 14.1948 15.2617 15.2625 16.1884 16.1912 17.6168 17.6173 k = 0.2372 0.2372-0.0000 ( 1128 PWs) bands (ev): -7.4076 -7.4076 -4.9614 -4.9583 2.4456 2.4505 3.3696 3.3759 3.8916 3.8960 5.0954 5.0960 6.3340 6.3363 6.6010 6.6013 14.2710 14.2712 15.2440 15.2448 16.2113 16.2142 17.5728 17.5734 k = 0.2308 0.2308-0.0000 ( 1128 PWs) bands (ev): -7.4722 -7.4722 -4.9625 -4.9594 2.4430 2.4477 3.3883 3.3945 3.9044 3.9088 5.1931 5.1937 6.3865 6.3889 6.6491 6.6492 14.3426 14.3428 15.2054 15.2061 16.2292 16.2321 17.5432 17.5439 k = 0.2244 0.2244-0.0000 ( 1126 PWs) bands (ev): -7.5354 -7.5354 -4.9639 -4.9609 2.4315 2.4360 3.4170 3.4229 3.9197 3.9242 5.2915 5.2921 6.4392 6.4418 6.6977 6.6978 14.4087 14.4089 15.1472 15.1478 16.2425 16.2454 17.5266 17.5273 k = 0.2179 0.2179-0.0000 ( 1126 PWs) bands (ev): -7.5974 -7.5974 -4.9657 -4.9627 2.4125 2.4167 3.4545 3.4601 3.9376 3.9421 5.3907 5.3912 6.4922 6.4948 6.7467 6.7470 14.4683 14.4686 15.0712 15.0717 16.2521 16.2551 17.5207 17.5215 k = 0.2115 0.2115-0.0000 ( 1122 PWs) bands (ev): -7.6580 -7.6580 -4.9678 -4.9648 2.3874 2.3912 3.4993 3.5045 3.9580 3.9626 5.4903 5.4908 6.5452 6.5479 6.7963 6.7968 14.5206 14.5209 14.9801 14.9805 16.2592 16.2621 17.5230 17.5240 k = 0.2051 0.2051-0.0000 ( 1122 PWs) bands (ev): -7.7172 -7.7172 -4.9702 -4.9672 2.3575 2.3610 3.5500 3.5548 3.9809 3.9855 5.5904 5.5908 6.5982 6.6010 6.8461 6.8468 14.5646 14.5648 14.8763 14.8765 16.2649 16.2678 17.5309 17.5320 k = 0.1987 0.1987-0.0000 ( 1118 PWs) bands (ev): -7.7750 -7.7750 -4.9729 -4.9700 2.3241 2.3273 3.6053 3.6097 4.0062 4.0108 5.6907 5.6912 6.6511 6.6541 6.8963 6.8972 14.5992 14.5994 14.7623 14.7624 16.2705 16.2734 17.5420 17.5433 k = 0.1923 0.1923-0.0000 ( 1120 PWs) bands (ev): -7.8313 -7.8313 -4.9759 -4.9730 2.2882 2.2911 3.6641 3.6682 4.0338 4.0384 5.7914 5.7918 6.7039 6.7070 6.9466 6.9477 14.6235 14.6239 14.6400 14.6402 16.2774 16.2803 17.5542 17.5558 k = 0.1859 0.1859-0.0000 ( 1124 PWs) bands (ev): -7.8861 -7.8861 -4.9791 -4.9762 2.2505 2.2531 3.7257 3.7295 4.0637 4.0683 5.8921 5.8925 6.7563 6.7595 6.9969 6.9983 14.5115 14.5115 14.6374 14.6375 16.2867 16.2895 17.5660 17.5678 k = 0.1795 0.1795-0.0000 ( 1124 PWs) bands (ev): -7.9393 -7.9393 -4.9825 -4.9797 2.2118 2.2142 3.7893 3.7928 4.0958 4.1004 5.9927 5.9930 6.8084 6.8117 7.0472 7.0488 14.3785 14.3786 14.6397 14.6398 16.2994 16.3021 17.5760 17.5781 k = 0.1731 0.1731-0.0000 ( 1124 PWs) bands (ev): -7.9909 -7.9909 -4.9862 -4.9834 2.1727 2.1748 3.8542 3.8575 4.1300 4.1346 6.0931 6.0935 6.8599 6.8634 7.0974 7.0991 14.2422 14.2424 14.6306 14.6307 16.3160 16.3187 17.5833 17.5858 k = 0.1667 0.1667-0.0000 ( 1124 PWs) bands (ev): -8.0409 -8.0409 -4.9900 -4.9873 2.1334 2.1354 3.9202 3.9232 4.1662 4.1707 6.1933 6.1936 6.9109 6.9144 7.1473 7.1492 14.1039 14.1042 14.6104 14.6105 16.3370 16.3396 17.5873 17.5901 k = 0.1603 0.1603-0.0000 ( 1124 PWs) bands (ev): -8.0893 -8.0893 -4.9940 -4.9914 2.0944 2.0962 3.9866 3.9895 4.2042 4.2086 6.2930 6.2933 6.9611 6.9647 7.1968 7.1989 13.9645 13.9648 14.5798 14.5798 16.3623 16.3648 17.5876 17.5908 k = 0.1538 0.1538-0.0000 ( 1124 PWs) bands (ev): -8.1359 -8.1359 -4.9981 -4.9956 2.0558 2.0575 4.0532 4.0559 4.2438 4.2482 6.3922 6.3925 7.0105 7.0142 7.2458 7.2481 13.8249 13.8253 14.5394 14.5395 16.3915 16.3939 17.5842 17.5877 k = 0.1474 0.1474-0.0000 ( 1124 PWs) bands (ev): -8.1808 -8.1808 -5.0023 -4.9999 2.0180 2.0195 4.1197 4.1222 4.2850 4.2893 6.4906 6.4909 7.0589 7.0627 7.2941 7.2967 13.6858 13.6862 14.4904 14.4906 16.4241 16.4264 17.5769 17.5808 k = 0.1410 0.1410-0.0000 ( 1124 PWs) bands (ev): -8.2240 -8.2240 -5.0066 -5.0042 1.9810 1.9824 4.1857 4.1880 4.3275 4.3317 6.5881 6.5884 7.1063 7.1102 7.3418 7.3445 13.5479 13.5483 14.4341 14.4342 16.4594 16.4617 17.5661 17.5702 k = 0.1346 0.1346-0.0000 ( 1120 PWs) bands (ev): -8.2655 -8.2655 -5.0110 -5.0087 1.9451 1.9464 4.2509 4.2531 4.3710 4.3752 6.6846 6.6849 7.1526 7.1565 7.3888 7.3916 13.4116 13.4121 14.3714 14.3716 16.4968 16.4990 17.5518 17.5562 k = 0.1282 0.1282-0.0000 ( 1120 PWs) bands (ev): -8.3051 -8.3051 -5.0153 -5.0131 1.9104 1.9116 4.3152 4.3173 4.4156 4.4197 6.7798 6.7800 7.1974 7.2014 7.4346 7.4375 13.2778 13.2783 14.3037 14.3039 16.5357 16.5378 17.5346 17.5392 k = 0.1218 0.1218-0.0000 ( 1120 PWs) bands (ev): -8.3429 -8.3429 -5.0197 -5.0176 1.8769 1.8780 4.3783 4.3802 4.4608 4.4648 6.8734 6.8736 7.2408 7.2448 7.4793 7.4823 13.1467 13.1472 14.2320 14.2322 16.5753 16.5773 17.5148 17.5195 k = 0.1154 0.1154-0.0000 ( 1120 PWs) bands (ev): -8.3789 -8.3789 -5.0240 -5.0220 1.8448 1.8457 4.4400 4.4417 4.5066 4.5105 6.9653 6.9655 7.2827 7.2867 7.5227 7.5259 13.0189 13.0194 14.1573 14.1576 16.6150 16.6170 17.4927 17.4976 k = 0.1090 0.1090-0.0000 ( 1120 PWs) bands (ev): -8.4131 -8.4131 -5.0283 -5.0263 1.8140 1.8149 4.4999 4.5016 4.5525 4.5563 7.0553 7.0554 7.3229 7.3269 7.5648 7.5680 12.8948 12.8954 14.0806 14.0809 16.6544 16.6563 17.4690 17.4739 k = 0.1026 0.1026-0.0000 ( 1124 PWs) bands (ev): -8.4454 -8.4454 -5.0324 -5.0306 1.7848 1.7856 4.5579 4.5594 4.5984 4.6020 7.1429 7.1431 7.3613 7.3652 7.6054 7.6087 12.7750 12.7755 14.0029 14.0032 16.6929 16.6947 17.4439 17.4488 k = 0.0962 0.0962-0.0000 ( 1120 PWs) bands (ev): -8.4758 -8.4758 -5.0365 -5.0348 1.7571 1.7579 4.6138 4.6152 4.6440 4.6476 7.2280 7.2281 7.3978 7.4017 7.6443 7.6476 12.6597 12.6602 13.9250 13.9253 16.7300 16.7318 17.4179 17.4228 k = 0.0897 0.0897-0.0000 ( 1112 PWs) bands (ev): -8.5043 -8.5043 -5.0404 -5.0388 1.7311 1.7317 4.6673 4.6686 4.6889 4.6923 7.3103 7.3104 7.4326 7.4364 7.6817 7.6850 12.5494 12.5499 13.8477 13.8480 16.7653 16.7670 17.3916 17.3963 k = 0.0833 0.0833-0.0000 ( 1108 PWs) bands (ev): -8.5309 -8.5309 -5.0442 -5.0427 1.7066 1.7073 4.7183 4.7194 4.7328 4.7361 7.3893 7.3894 7.4653 7.4689 7.7171 7.7203 12.4446 12.4451 13.7717 13.7720 16.7983 16.8000 17.3652 17.3698 k = 0.0769 0.0769-0.0000 ( 1108 PWs) bands (ev): -8.5556 -8.5556 -5.0477 -5.0463 1.6839 1.6844 4.7664 4.7674 4.7755 4.7786 7.4639 7.4645 7.4965 7.4995 7.7504 7.7536 12.3456 12.3460 13.6979 13.6982 16.8285 16.8302 17.3391 17.3435 k = 0.0705 0.0705-0.0000 ( 1108 PWs) bands (ev): -8.5784 -8.5784 -5.0511 -5.0498 1.6628 1.6634 4.8116 4.8123 4.8165 4.8196 7.5202 7.5243 7.5391 7.5398 7.7816 7.7846 12.2528 12.2532 13.6268 13.6270 16.8554 16.8571 17.3138 17.3180 k = 0.0641 0.0641-0.0000 ( 1104 PWs) bands (ev): -8.5992 -8.5992 -5.0542 -5.0531 1.6436 1.6440 4.8533 4.8539 4.8558 4.8587 7.5479 7.5515 7.6049 7.6054 7.8105 7.8134 12.1665 12.1670 13.5591 13.5594 16.8783 16.8800 17.2895 17.2935 k = 0.0577 0.0577-0.0000 ( 1105 PWs) bands (ev): -8.6180 -8.6180 -5.0571 -5.0561 1.6260 1.6264 4.8910 4.8919 4.8934 4.8957 7.5716 7.5748 7.6671 7.6675 7.8371 7.8399 12.0873 12.0876 13.4956 13.4958 16.8964 16.8982 17.2665 17.2703 k = 0.0513 0.0513-0.0000 ( 1107 PWs) bands (ev): -8.6349 -8.6349 -5.0598 -5.0588 1.6103 1.6106 4.9253 4.9263 4.9282 4.9300 7.5927 7.5956 7.7244 7.7248 7.8613 7.8638 12.0153 12.0156 13.4368 13.4370 16.9089 16.9106 17.2447 17.2486 k = 0.0449 0.0449-0.0000 ( 1107 PWs) bands (ev): -8.6498 -8.6498 -5.0621 -5.0613 1.5964 1.5967 4.9562 4.9573 4.9596 4.9611 7.6113 7.6139 7.7762 7.7765 7.8829 7.8851 11.9509 11.9512 13.3833 13.3835 16.9149 16.9165 17.2186 17.2193 k = 0.0385 0.0385-0.0000 ( 1103 PWs) bands (ev): -8.6628 -8.6628 -5.0642 -5.0634 1.5843 1.5845 4.9838 4.9847 4.9872 4.9885 7.6275 7.6298 7.8221 7.8225 7.9020 7.9039 11.8945 11.8947 13.3357 13.3358 16.9144 16.9158 17.1932 17.1932 k = 0.0321 0.0321-0.0000 ( 1107 PWs) bands (ev): -8.6738 -8.6738 -5.0659 -5.0653 1.5740 1.5742 5.0075 5.0083 5.0109 5.0120 7.6412 7.6431 7.8615 7.8618 7.9184 7.9200 11.8462 11.8464 13.2944 13.2946 16.9084 16.9097 17.1765 17.1765 k = 0.0256 0.0256-0.0000 ( 1101 PWs) bands (ev): -8.6827 -8.6827 -5.0674 -5.0669 1.5657 1.5659 5.0273 5.0279 5.0306 5.0315 7.6524 7.6540 7.8940 7.8944 7.9322 7.9334 11.8064 11.8066 13.2600 13.2601 16.8993 16.9003 17.1668 17.1670 k = 0.0192 0.0192-0.0000 ( 1101 PWs) bands (ev): -8.6897 -8.6897 -5.0685 -5.0681 1.5591 1.5593 5.0430 5.0434 5.0460 5.0468 7.6612 7.6624 7.9192 7.9196 7.9435 7.9443 11.7752 11.7754 13.2328 13.2329 16.8894 16.8901 17.1617 17.1620 k = 0.0128 0.0128-0.0000 ( 1101 PWs) bands (ev): -8.6947 -8.6947 -5.0692 -5.0690 1.5545 1.5546 5.0543 5.0545 5.0572 5.0577 7.6675 7.6683 7.9363 7.9368 7.9527 7.9530 11.7528 11.7529 13.2132 13.2132 16.8809 16.8814 17.1589 17.1594 k = 0.0064 0.0064-0.0000 ( 1101 PWs) bands (ev): -8.6977 -8.6977 -5.0697 -5.0696 1.5517 1.5517 5.0611 5.0612 5.0641 5.0643 7.6714 7.6718 7.9456 7.9459 7.9594 7.9595 11.7394 11.7394 13.2013 13.2013 16.8753 16.8756 17.1571 17.1575 k = 0.0000 0.0000 0.0000 ( 1093 PWs) bands (ev): -8.6987 -8.6987 -5.0698 -5.0698 1.5508 1.5508 5.0635 5.0635 5.0666 5.0666 7.6728 7.6728 7.9485 7.9485 7.9620 7.9620 11.7349 11.7349 13.1973 13.1973 16.8735 16.8735 17.1566 17.1566 k = 0.0000 0.0000 0.0000 ( 1093 PWs) bands (ev): -8.6987 -8.6987 -5.0698 -5.0698 1.5508 1.5508 5.0635 5.0635 5.0666 5.0666 7.6728 7.6728 7.9485 7.9485 7.9620 7.9620 11.7349 11.7349 13.1973 13.1973 16.8735 16.8735 17.1566 17.1566 k = 0.0000 0.0000 0.0091 ( 1097 PWs) bands (ev): -8.6977 -8.6977 -5.0723 -5.0723 1.5537 1.5537 5.0642 5.0642 5.0673 5.0673 7.6697 7.6697 7.9471 7.9471 7.9606 7.9606 11.7350 11.7350 13.2023 13.2023 16.8743 16.8743 17.1579 17.1579 k = 0.0000 0.0000 0.0181 ( 1109 PWs) bands (ev): -8.6947 -8.6947 -5.0799 -5.0799 1.5624 1.5624 5.0662 5.0662 5.0693 5.0693 7.6604 7.6604 7.9429 7.9429 7.9564 7.9564 11.7355 11.7355 13.2171 13.2171 16.8770 16.8770 17.1616 17.1616 k = 0.0000 0.0000 0.0272 ( 1109 PWs) bands (ev): -8.6897 -8.6897 -5.0926 -5.0926 1.5769 1.5769 5.0699 5.0699 5.0730 5.0730 7.6449 7.6449 7.9360 7.9360 7.9494 7.9494 11.7365 11.7365 13.2415 13.2415 16.8813 16.8813 17.1679 17.1679 k = 0.0000 0.0000 0.0363 ( 1109 PWs) bands (ev): -8.6828 -8.6828 -5.1101 -5.1101 1.5972 1.5972 5.0750 5.0750 5.0781 5.0781 7.6234 7.6234 7.9264 7.9264 7.9397 7.9397 11.7385 11.7385 13.2749 13.2749 16.8872 16.8872 17.1766 17.1766 k = 0.0000 0.0000 0.0453 ( 1105 PWs) bands (ev): -8.6738 -8.6738 -5.1324 -5.1324 1.6231 1.6231 5.0815 5.0815 5.0847 5.0847 7.5959 7.5959 7.9141 7.9141 7.9273 7.9273 11.7417 11.7417 13.3169 13.3169 16.8946 16.8946 17.1878 17.1878 k = 0.0000 0.0000 0.0544 ( 1105 PWs) bands (ev): -8.6628 -8.6628 -5.1594 -5.1594 1.6544 1.6544 5.0894 5.0894 5.0926 5.0926 7.5626 7.5626 7.8991 7.8991 7.9123 7.9123 11.7468 11.7468 13.3666 13.3666 16.9033 16.9033 17.2012 17.2012 k = 0.0000 0.0000 0.0635 ( 1101 PWs) bands (ev): -8.6499 -8.6499 -5.1908 -5.1908 1.6910 1.6910 5.0989 5.0989 5.1021 5.1021 7.5235 7.5235 7.8816 7.8816 7.8947 7.8947 11.7541 11.7541 13.4233 13.4233 16.9129 16.9129 17.2170 17.2170 k = 0.0000 0.0000 0.0725 ( 1101 PWs) bands (ev): -8.6350 -8.6350 -5.2266 -5.2266 1.7326 1.7326 5.1096 5.1096 5.1130 5.1130 7.4792 7.4792 7.8617 7.8617 7.8746 7.8746 11.7640 11.7640 13.4864 13.4864 16.9231 16.9231 17.2348 17.2348 k = 0.0000 0.0000 0.0816 ( 1101 PWs) bands (ev): -8.6181 -8.6181 -5.2664 -5.2664 1.7790 1.7790 5.1218 5.1218 5.1252 5.1252 7.4297 7.4297 7.8393 7.8393 7.8521 7.8521 11.7770 11.7770 13.5550 13.5550 16.9335 16.9335 17.2546 17.2546 k = 0.0000 0.0000 0.0907 ( 1100 PWs) bands (ev): -8.5993 -8.5993 -5.3100 -5.3100 1.8300 1.8300 5.1353 5.1353 5.1387 5.1387 7.3752 7.3752 7.8147 7.8147 7.8273 7.8273 11.7934 11.7934 13.6285 13.6285 16.9436 16.9436 17.2764 17.2764 k = 0.0000 0.0000 0.0997 ( 1104 PWs) bands (ev): -8.5785 -8.5785 -5.3573 -5.3573 1.8854 1.8854 5.1501 5.1501 5.1536 5.1536 7.3158 7.3158 7.7879 7.7879 7.8004 7.8004 11.8133 11.8133 13.7062 13.7062 16.9528 16.9528 17.2999 17.2999 k = 0.0000 0.0000 0.1088 ( 1104 PWs) bands (ev): -8.5558 -8.5558 -5.4079 -5.4079 1.9449 1.9449 5.1662 5.1662 5.1699 5.1699 7.2523 7.2523 7.7591 7.7591 7.7713 7.7713 11.8368 11.8368 13.7875 13.7875 16.9603 16.9603 17.3250 17.3250 k = 0.0000 0.0000 0.1179 ( 1104 PWs) bands (ev): -8.5312 -8.5312 -5.4616 -5.4616 2.0082 2.0082 5.1836 5.1836 5.1874 5.1874 7.1846 7.1846 7.7284 7.7284 7.7404 7.7404 11.8642 11.8642 13.8717 13.8717 16.9653 16.9653 17.3515 17.3515 k = 0.0000 0.0000 0.1269 ( 1108 PWs) bands (ev): -8.5046 -8.5046 -5.5182 -5.5182 2.0751 2.0751 5.2022 5.2022 5.2061 5.2061 7.1130 7.1130 7.6958 7.6958 7.7075 7.7075 11.8953 11.8953 13.9584 13.9584 16.9669 16.9669 17.3793 17.3793 k = 0.0000 0.0000 0.1360 ( 1116 PWs) bands (ev): -8.4762 -8.4762 -5.5774 -5.5774 2.1454 2.1454 5.2220 5.2220 5.2260 5.2260 7.0380 7.0380 7.6614 7.6614 7.6729 7.6729 11.9302 11.9302 14.0469 14.0469 16.9645 16.9645 17.4082 17.4082 k = 0.0000 0.0000 0.1450 ( 1116 PWs) bands (ev): -8.4458 -8.4458 -5.6390 -5.6390 2.2187 2.2187 5.2430 5.2430 5.2471 5.2471 6.9598 6.9598 7.6257 7.6257 7.6369 7.6369 11.9686 11.9686 14.1369 14.1369 16.9572 16.9572 17.4381 17.4381 k = 0.0000 0.0000 0.1541 ( 1116 PWs) bands (ev): -8.4136 -8.4136 -5.7026 -5.7026 2.2948 2.2948 5.2650 5.2650 5.2692 5.2692 6.8787 6.8787 7.5887 7.5887 7.5996 7.5996 12.0105 12.0105 14.2278 14.2278 16.9446 16.9446 17.4686 17.4686 k = 0.0000 0.0000 0.1632 ( 1124 PWs) bands (ev): -8.3795 -8.3795 -5.7683 -5.7683 2.3734 2.3734 5.2881 5.2881 5.2924 5.2924 6.7950 6.7950 7.5505 7.5505 7.5611 7.5611 12.0557 12.0557 14.3193 14.3193 16.9266 16.9266 17.4997 17.4997 k = 0.0000 0.0000 0.1722 ( 1124 PWs) bands (ev): -8.3436 -8.3436 -5.8355 -5.8355 2.4544 2.4544 5.3121 5.3121 5.3165 5.3165 6.7089 6.7089 7.5113 7.5113 7.5216 7.5216 12.1038 12.1038 14.4109 14.4109 16.9031 16.9031 17.5311 17.5311 k = 0.0000 0.0000 0.1813 ( 1124 PWs) bands (ev): -8.3058 -8.3058 -5.9043 -5.9043 2.5375 2.5375 5.3370 5.3370 5.3416 5.3416 6.6209 6.6209 7.4712 7.4712 7.4812 7.4812 12.1546 12.1546 14.5021 14.5021 16.8746 16.8746 17.5627 17.5627 k = 0.0000 0.0000 0.1904 ( 1124 PWs) bands (ev): -8.2663 -8.2663 -5.9743 -5.9743 2.6223 2.6223 5.3627 5.3627 5.3674 5.3674 6.5311 6.5311 7.4305 7.4305 7.4402 7.4402 12.2078 12.2078 14.5926 14.5926 16.8416 16.8416 17.5942 17.5942 k = 0.0000 0.0000 0.1994 ( 1132 PWs) bands (ev): -8.2250 -8.2250 -6.0453 -6.0453 2.7088 2.7088 5.3890 5.3890 5.3939 5.3939 6.4397 6.4397 7.3892 7.3892 7.3986 7.3986 12.2630 12.2630 14.6820 14.6820 16.8047 16.8047 17.6254 17.6254 k = 0.0000 0.0000 0.2085 ( 1132 PWs) bands (ev): -8.1819 -8.1819 -6.1172 -6.1172 2.7965 2.7965 5.4160 5.4160 5.4210 5.4210 6.3473 6.3473 7.3478 7.3478 7.3568 7.3568 12.3198 12.3198 14.7699 14.7699 16.7647 16.7647 17.6561 17.6561 k = 0.0000 0.0000 0.2176 ( 1132 PWs) bands (ev): -8.1371 -8.1371 -6.1899 -6.1899 2.8853 2.8853 5.4433 5.4433 5.4486 5.4486 6.2540 6.2540 7.3064 7.3064 7.3151 7.3151 12.3777 12.3777 14.8557 14.8557 16.7222 16.7222 17.6862 17.6862 k = 0.0000 0.0000 0.2266 ( 1124 PWs) bands (ev): -8.0906 -8.0906 -6.2630 -6.2630 2.9749 2.9749 5.4711 5.4711 5.4765 5.4765 6.1601 6.1601 7.2652 7.2652 7.2735 7.2735 12.4362 12.4362 14.9393 14.9393 16.6781 16.6781 17.7155 17.7155 k = 0.0000 0.0000 0.2357 ( 1124 PWs) bands (ev): -8.0424 -8.0424 -6.3365 -6.3365 3.0649 3.0649 5.4989 5.4989 5.5044 5.5044 6.0659 6.0659 7.2245 7.2245 7.2324 7.2324 12.4949 12.4949 15.0199 15.0199 16.6330 16.6330 17.7436 17.7436 k = 0.0000 0.0000 0.2448 ( 1124 PWs) bands (ev): -7.9927 -7.9927 -6.4102 -6.4102 3.1551 3.1551 5.5266 5.5266 5.5323 5.5323 5.9719 5.9719 7.1845 7.1845 7.1920 7.1920 12.5532 12.5532 15.0972 15.0972 16.5877 16.5877 17.7705 17.7705 k = 0.0000 0.0000 0.2538 ( 1132 PWs) bands (ev): -7.9413 -7.9413 -6.4840 -6.4840 3.2448 3.2448 5.5540 5.5540 5.5598 5.5598 5.8784 5.8784 7.1455 7.1455 7.1526 7.1526 12.6104 12.6104 15.1707 15.1707 16.5428 16.5428 17.7959 17.7959 k = 0.0000 0.0000 0.2629 ( 1132 PWs) bands (ev): -7.8884 -7.8884 -6.5577 -6.5577 3.3339 3.3339 5.5808 5.5808 5.5869 5.5869 5.7859 5.7859 7.1079 7.1079 7.1145 7.1145 12.6660 12.6660 15.2399 15.2399 16.4992 16.4992 17.8198 17.8198 k = 0.0000 0.0000 0.2720 ( 1128 PWs) bands (ev): -7.8340 -7.8340 -6.6312 -6.6312 3.4218 3.4218 5.6069 5.6069 5.6132 5.6132 5.6950 5.6950 7.0720 7.0720 7.0781 7.0781 12.7193 12.7193 15.3042 15.3042 16.4574 16.4574 17.8419 17.8419 k = 0.0000 0.0000 0.2810 ( 1132 PWs) bands (ev): -7.7781 -7.7781 -6.7043 -6.7043 3.5076 3.5076 5.6062 5.6062 5.6319 5.6319 5.6382 5.6382 7.0381 7.0381 7.0438 7.0438 12.7696 12.7696 15.3631 15.3631 16.4182 16.4182 17.8620 17.8620 k = 0.0000 0.0000 0.2901 ( 1132 PWs) bands (ev): -7.7209 -7.7209 -6.7769 -6.7769 3.5906 3.5906 5.5208 5.5208 5.6552 5.6552 5.6618 5.6618 7.0067 7.0067 7.0119 7.0119 12.8162 12.8162 15.4161 15.4161 16.3822 16.3822 17.8801 17.8801 k = 0.0000 0.0000 0.2992 ( 1132 PWs) bands (ev): -7.6624 -7.6624 -6.8488 -6.8488 3.6695 3.6695 5.4397 5.4397 5.6767 5.6767 5.6834 5.6834 6.9783 6.9783 6.9829 6.9829 12.8584 12.8584 15.4627 15.4627 16.3500 16.3500 17.8961 17.8961 k = 0.0000 0.0000 0.3082 ( 1132 PWs) bands (ev): -7.6029 -7.6029 -6.9199 -6.9199 3.7428 3.7428 5.3645 5.3645 5.6958 5.6958 5.7027 5.7027 6.9532 6.9532 6.9573 6.9573 12.8956 12.8956 15.5026 15.5026 16.3222 16.3222 17.9098 17.9098 k = 0.0000 0.0000 0.3173 ( 1132 PWs) bands (ev): -7.5424 -7.5424 -6.9898 -6.9898 3.8086 3.8086 5.2972 5.2972 5.7123 5.7123 5.7192 5.7192 6.9319 6.9319 6.9355 6.9355 12.9270 12.9270 15.5354 15.5354 16.2991 16.2991 17.9211 17.9211 k = 0.0000 0.0000 0.3264 ( 1132 PWs) bands (ev): -7.4816 -7.4816 -7.0580 -7.0580 3.8644 3.8644 5.2401 5.2401 5.7256 5.7256 5.7326 5.7326 6.9148 6.9148 6.9180 6.9180 12.9521 12.9521 15.5609 15.5609 16.2810 16.2810 17.9300 17.9300 k = 0.0000 0.0000 0.3354 ( 1128 PWs) bands (ev): -7.4218 -7.4218 -7.1231 -7.1231 3.9075 3.9075 5.1963 5.1963 5.7354 5.7354 5.7425 5.7425 6.9024 6.9024 6.9051 6.9051 12.9704 12.9704 15.5791 15.5791 16.2681 16.2681 17.9365 17.9365 k = 0.0000 0.0000 0.3445 ( 1120 PWs) bands (ev): -7.3674 -7.3674 -7.1806 -7.1806 3.9349 3.9349 5.1686 5.1686 5.7414 5.7414 5.7486 5.7486 6.8948 6.8948 6.8972 6.8972 12.9815 12.9815 15.5901 15.5901 16.2604 16.2604 17.9403 17.9403 k = 0.0000 0.0000 0.3536 ( 1120 PWs) bands (ev): -7.3393 -7.3393 -7.2098 -7.2098 3.9443 3.9443 5.1590 5.1590 5.7434 5.7434 5.7506 5.7506 6.8922 6.8922 6.8946 6.8946 12.9852 12.9852 15.5937 15.5937 16.2578 16.2578 17.9416 17.9416 k = 0.0000 0.0000 0.3536 ( 1120 PWs) bands (ev): -7.3393 -7.3393 -7.2098 -7.2098 3.9443 3.9443 5.1590 5.1590 5.7434 5.7434 5.7506 5.7506 6.8922 6.8922 6.8946 6.8946 12.9852 12.9852 15.5937 15.5937 16.2578 16.2578 17.9416 17.9416 k = 0.0000 0.0091 0.3536 ( 1120 PWs) bands (ev): -7.3385 -7.3385 -7.2090 -7.2090 3.9417 3.9419 5.1485 5.1488 5.7458 5.7460 5.7549 5.7554 6.8916 6.8916 6.8942 6.8947 12.9891 12.9892 15.5959 15.5959 16.2594 16.2596 17.9393 17.9396 k = 0.0000 0.0182 0.3536 ( 1120 PWs) bands (ev): -7.3361 -7.3360 -7.2065 -7.2065 3.9342 3.9345 5.1186 5.1191 5.7487 5.7489 5.7719 5.7727 6.8883 6.8888 6.8950 6.8953 13.0006 13.0009 15.6025 15.6025 16.2645 16.2649 17.9317 17.9322 k = 0.0000 0.0273 0.3536 ( 1124 PWs) bands (ev): -7.3321 -7.3320 -7.2023 -7.2023 3.9217 3.9220 5.0724 5.0731 5.7518 5.7520 5.7986 5.7994 6.8824 6.8835 6.8967 6.8969 13.0196 13.0201 15.6134 15.6134 16.2730 16.2736 17.9189 17.9197 k = 0.0000 0.0364 0.3536 ( 1128 PWs) bands (ev): -7.3265 -7.3263 -7.1965 -7.1965 3.9041 3.9045 5.0132 5.0141 5.7559 5.7561 5.8311 5.8320 6.8746 6.8761 6.8992 6.8993 13.0459 13.0465 15.6286 15.6286 16.2847 16.2856 17.9017 17.9026 k = 0.0000 0.0455 0.3536 ( 1132 PWs) bands (ev): -7.3193 -7.3190 -7.1890 -7.1890 3.8813 3.8819 4.9440 4.9450 5.7612 5.7613 5.8667 5.8677 6.8649 6.8669 6.9024 6.9025 13.0790 13.0797 15.6479 15.6480 16.2995 16.3005 17.8805 17.8816 k = 0.0000 0.0545 0.3536 ( 1132 PWs) bands (ev): -7.3106 -7.3102 -7.1799 -7.1799 3.8534 3.8540 4.8668 4.8680 5.7675 5.7676 5.9036 5.9047 6.8538 6.8562 6.9064 6.9065 13.1183 13.1192 15.6715 15.6717 16.3171 16.3183 17.8561 17.8574 k = 0.0000 0.0636 0.3536 ( 1132 PWs) bands (ev): -7.3002 -7.2998 -7.1691 -7.1691 3.8202 3.8209 4.7831 4.7844 5.7749 5.7750 5.9406 5.9418 6.8415 6.8442 6.9110 6.9111 13.1634 13.1644 15.6991 15.6993 16.3372 16.3386 17.8293 17.8308 k = 0.0000 0.0727 0.3536 ( 1132 PWs) bands (ev): -7.2883 -7.2878 -7.1567 -7.1567 3.7816 3.7823 4.6942 4.6955 5.7834 5.7835 5.9772 5.9784 6.8285 6.8315 6.9163 6.9164 13.2134 13.2146 15.7306 15.7310 16.3594 16.3611 17.8007 17.8024 k = 0.0000 0.0818 0.3536 ( 1124 PWs) bands (ev): -7.2749 -7.2743 -7.1427 -7.1427 3.7375 3.7382 4.6008 4.6023 5.7931 5.7931 6.0129 6.0142 6.8152 6.8184 6.9224 6.9224 13.2678 13.2691 15.7660 15.7665 16.3834 16.3853 17.7713 17.7731 k = 0.0000 0.0909 0.3536 ( 1124 PWs) bands (ev): -7.2599 -7.2593 -7.1271 -7.1271 3.6878 3.6884 4.5039 4.5053 5.8037 5.8038 6.0472 6.0486 6.8017 6.8051 6.9290 6.9291 13.3256 13.3271 15.8050 15.8057 16.4086 16.4107 17.7416 17.7436 k = 0.0000 0.1000 0.3536 ( 1128 PWs) bands (ev): -7.2435 -7.2428 -7.1099 -7.1099 3.6323 3.6330 4.4039 4.4054 5.8154 5.8154 6.0802 6.0817 6.7884 6.7920 6.9363 6.9363 13.3861 13.3877 15.8476 15.8484 16.4346 16.4368 17.7126 17.7148 k = 0.0000 0.1091 0.3536 ( 1120 PWs) bands (ev): -7.2255 -7.2248 -7.0912 -7.0912 3.5711 3.5718 4.3016 4.3032 5.8281 5.8282 6.1120 6.1134 6.7759 6.7796 6.9442 6.9442 13.4485 13.4503 15.8936 15.8947 16.4607 16.4630 17.6854 17.6876 k = 0.0000 0.1182 0.3536 ( 1120 PWs) bands (ev): -7.2062 -7.2054 -7.0710 -7.0709 3.5041 3.5047 4.1975 4.1991 5.8418 5.8418 6.1423 6.1439 6.7643 6.7681 6.9527 6.9527 13.5119 13.5138 15.9428 15.9441 16.4863 16.4887 17.6605 17.6629 k = 0.0000 0.1273 0.3536 ( 1124 PWs) bands (ev): -7.1854 -7.1845 -7.0493 -7.0492 3.4313 3.4318 4.0921 4.0937 5.8564 5.8565 6.1713 6.1729 6.7540 6.7578 6.9617 6.9617 13.5756 13.5775 15.9949 15.9965 16.5109 16.5133 17.6391 17.6415 k = 0.0000 0.1364 0.3536 ( 1124 PWs) bands (ev): -7.1633 -7.1623 -7.0261 -7.0260 3.3527 3.3532 3.9859 3.9875 5.8720 5.8720 6.1990 6.2007 6.7453 6.7491 6.9712 6.9712 13.6386 13.6407 16.0498 16.0517 16.5341 16.5364 17.6219 17.6243 k = 0.0000 0.1455 0.3536 ( 1124 PWs) bands (ev): -7.1399 -7.1388 -7.0015 -7.0014 3.2685 3.2689 3.8793 3.8809 5.8884 5.8885 6.2255 6.2272 6.7383 6.7420 6.9813 6.9813 13.7003 13.7025 16.1069 16.1092 16.5554 16.5575 17.6096 17.6120 k = 0.0000 0.1545 0.3536 ( 1124 PWs) bands (ev): -7.1151 -7.1140 -6.9755 -6.9753 3.1789 3.1793 3.7726 3.7741 5.9057 5.9058 6.2508 6.2526 6.7333 6.7369 6.9918 6.9918 13.7600 13.7622 16.1657 16.1684 16.5748 16.5766 17.5779 17.5779 k = 0.0000 0.1636 0.3536 ( 1124 PWs) bands (ev): -7.0891 -7.0879 -6.9482 -6.9480 3.0842 3.0846 3.6661 3.6675 5.9238 5.9239 6.2750 6.2769 6.7302 6.7338 7.0028 7.0028 13.8170 13.8193 16.2254 16.2287 16.5927 16.5940 17.5366 17.5366 k = 0.0000 0.1727 0.3536 ( 1124 PWs) bands (ev): -7.0620 -7.0607 -6.9195 -6.9193 2.9848 2.9852 3.5599 3.5612 5.9427 5.9427 6.2981 6.3001 6.7293 6.7327 7.0142 7.0142 13.8707 13.8730 16.2850 16.2889 16.6100 16.6106 17.4936 17.4937 k = 0.0000 0.1818 0.3536 ( 1122 PWs) bands (ev): -7.0336 -7.0323 -6.8896 -6.8893 2.8813 2.8816 3.4542 3.4553 5.9623 5.9623 6.3204 6.3224 6.7305 6.7337 7.0260 7.0260 13.9207 13.9229 16.3426 16.3472 16.6280 16.6284 17.4492 17.4492 k = 0.0000 0.1909 0.3536 ( 1122 PWs) bands (ev): -7.0042 -7.0028 -6.8585 -6.8581 2.7741 2.7744 3.3489 3.3499 5.9826 5.9826 6.3417 6.3438 6.7337 6.7368 7.0381 7.0381 13.9663 13.9686 16.3958 16.4012 16.6491 16.6506 17.4033 17.4033 k = 0.0000 0.2000 0.3536 ( 1116 PWs) bands (ev): -6.9738 -6.9723 -6.8262 -6.8258 2.6638 2.6641 3.2441 3.2450 6.0035 6.0035 6.3624 6.3645 6.7390 6.7420 7.0506 7.0506 14.0075 14.0096 16.4414 16.4474 16.6775 16.6799 17.3562 17.3562 k = 0.0000 0.2091 0.3536 ( 1124 PWs) bands (ev): -6.9424 -6.9408 -6.7928 -6.7924 2.5509 2.5513 3.1398 3.1405 6.0249 6.0249 6.3824 6.3844 6.7461 6.7489 7.0632 7.0632 14.0437 14.0457 16.4769 16.4831 16.7161 16.7191 17.3078 17.3079 k = 0.0000 0.2182 0.3536 ( 1124 PWs) bands (ev): -6.9102 -6.9085 -6.7584 -6.7579 2.4361 2.4366 3.0361 3.0365 6.0468 6.0469 6.4018 6.4038 6.7549 6.7576 7.0761 7.0761 14.0748 14.0768 16.5030 16.5088 16.7652 16.7681 17.2586 17.2586 k = 0.0000 0.2273 0.3536 ( 1128 PWs) bands (ev): -6.8771 -6.8753 -6.7230 -6.7225 2.3200 2.3205 2.9329 2.9331 6.0692 6.0693 6.4208 6.4228 6.7652 6.7678 7.0891 7.0891 14.1008 14.1026 16.5222 16.5272 16.8219 16.8246 17.2085 17.2085 k = 0.0000 0.2364 0.3536 ( 1128 PWs) bands (ev): -6.8433 -6.8414 -6.6868 -6.6861 2.2030 2.2036 2.8304 2.8304 6.0920 6.0920 6.4396 6.4414 6.7769 6.7794 7.1023 7.1023 14.1216 14.1233 16.5376 16.5418 16.8831 16.8854 17.1577 17.1578 k = 0.0000 0.2455 0.3536 ( 1128 PWs) bands (ev): -6.8088 -6.8069 -6.6497 -6.6490 2.0856 2.0863 2.7284 2.7285 6.1151 6.1151 6.4581 6.4599 6.7897 6.7921 7.1156 7.1156 14.1372 14.1388 16.5517 16.5551 16.9462 16.9481 17.1065 17.1066 k = 0.0000 0.2545 0.3536 ( 1128 PWs) bands (ev): -6.7738 -6.7718 -6.6119 -6.6112 1.9683 1.9690 2.6272 2.6275 6.1385 6.1385 6.4765 6.4782 6.8035 6.8059 7.1289 7.1289 14.1479 14.1493 16.5661 16.5688 17.0091 17.0107 17.0550 17.0551 k = 0.0000 0.2636 0.3536 ( 1128 PWs) bands (ev): -6.7383 -6.7363 -6.5735 -6.5727 1.8515 1.8522 2.5270 2.5275 6.1620 6.1621 6.4948 6.4964 6.8181 6.8204 7.1423 7.1423 14.1538 14.1551 16.5819 16.5839 17.0031 17.0033 17.0706 17.0722 k = 0.0000 0.2727 0.3536 ( 1130 PWs) bands (ev): -6.7025 -6.7004 -6.5346 -6.5337 1.7356 1.7363 2.4279 2.4285 6.1857 6.1857 6.5131 6.5146 6.8332 6.8355 7.1555 7.1556 14.1553 14.1564 16.5996 16.6010 16.9515 16.9516 17.1292 17.1305 k = 0.0000 0.2818 0.3536 ( 1126 PWs) bands (ev): -6.6664 -6.6643 -6.4952 -6.4943 1.6209 1.6217 2.3302 2.3310 6.2094 6.2094 6.5315 6.5328 6.8488 6.8510 7.1688 7.1688 14.1526 14.1535 16.6197 16.6205 16.9000 16.9001 17.1839 17.1850 k = 0.0000 0.2909 0.3536 ( 1130 PWs) bands (ev): -6.6302 -6.6280 -6.4555 -6.4546 1.5077 1.5085 2.2339 2.2349 6.2330 6.2330 6.5498 6.5510 6.8646 6.8668 7.1818 7.1818 14.1462 14.1470 16.6420 16.6423 16.8488 16.8490 17.2334 17.2343 k = 0.0000 0.3000 0.3536 ( 1130 PWs) bands (ev): -6.5940 -6.5918 -6.4157 -6.4147 1.3964 1.3973 2.1395 2.1405 6.2565 6.2565 6.5683 6.5693 6.8805 6.8826 7.1946 7.1947 14.1365 14.1372 16.6666 16.6668 16.7983 16.7984 17.2769 17.2775 k = 0.0000 0.3091 0.3536 ( 1130 PWs) bands (ev): -6.5579 -6.5557 -6.3758 -6.3748 1.2874 1.2883 2.0470 2.0481 6.2798 6.2798 6.5867 6.5876 6.8964 6.8985 7.2073 7.2073 14.1240 14.1245 16.6931 16.6938 16.7484 16.7486 17.3136 17.3140 k = 0.0000 0.3182 0.3536 ( 1130 PWs) bands (ev): -6.5220 -6.5198 -6.3360 -6.3349 1.1808 1.1817 1.9567 1.9579 6.3029 6.3029 6.6051 6.6058 6.9121 6.9141 7.2197 7.2197 14.1090 14.1094 16.6992 16.6994 16.7221 16.7227 17.3431 17.3432 k = 0.0000 0.3273 0.3536 ( 1134 PWs) bands (ev): -6.4865 -6.4843 -6.2964 -6.2953 1.0770 1.0780 1.8687 1.8700 6.3255 6.3255 6.6234 6.6240 6.9275 6.9295 7.2317 7.2317 14.0920 14.0923 16.6515 16.6515 16.7521 16.7532 17.3652 17.3653 k = 0.0000 0.3364 0.3536 ( 1138 PWs) bands (ev): -6.4515 -6.4493 -6.2572 -6.2561 0.9763 0.9773 1.7835 1.7848 6.3477 6.3477 6.6415 6.6420 6.9424 6.9444 7.2434 7.2434 14.0734 14.0736 16.6049 16.6049 16.7836 16.7850 17.3804 17.3808 k = 0.0000 0.3455 0.3536 ( 1134 PWs) bands (ev): -6.4172 -6.4150 -6.2185 -6.2174 0.8790 0.8800 1.7011 1.7025 6.3694 6.3694 6.6596 6.6599 6.9569 6.9589 7.2547 7.2547 14.0538 14.0539 16.5596 16.5597 16.8159 16.8176 17.3897 17.3904 k = 0.0000 0.3545 0.3536 ( 1126 PWs) bands (ev): -6.3837 -6.3815 -6.1806 -6.1795 0.7854 0.7863 1.6219 1.6233 6.3905 6.3905 6.6774 6.6776 6.9709 6.9728 7.2657 7.2657 14.0333 14.0334 16.5160 16.5161 16.8485 16.8504 17.3942 17.3951 k = 0.0000 0.3636 0.3536 ( 1132 PWs) bands (ev): -6.3511 -6.3490 -6.1436 -6.1425 0.6955 0.6964 1.5459 1.5474 6.4108 6.4108 6.6947 6.6948 6.9841 6.9860 7.2760 7.2761 14.0125 14.0125 16.4741 16.4742 16.8807 16.8827 17.3950 17.3961 k = 0.0000 0.3727 0.3536 ( 1124 PWs) bands (ev): -6.3197 -6.3176 -6.1077 -6.1066 0.6099 0.6108 1.4737 1.4751 6.4303 6.4303 6.7117 6.7117 6.9967 6.9986 7.2859 7.2860 13.9915 13.9916 16.4341 16.4342 16.9120 16.9142 17.3936 17.3948 k = 0.0000 0.3818 0.3536 ( 1124 PWs) bands (ev): -6.2895 -6.2875 -6.0730 -6.0720 0.5287 0.5296 1.4051 1.4065 6.4489 6.4489 6.7281 6.7282 7.0085 7.0103 7.2953 7.2953 13.9708 13.9709 16.3962 16.3962 16.9415 16.9437 17.3912 17.3924 k = 0.0000 0.3909 0.3536 ( 1132 PWs) bands (ev): -6.2608 -6.2589 -6.0399 -6.0389 0.4522 0.4530 1.3406 1.3420 6.4664 6.4664 6.7438 6.7439 7.0195 7.0212 7.3039 7.3039 13.9506 13.9507 16.3603 16.3604 16.9683 16.9706 17.3890 17.3903 k = 0.0000 0.4000 0.3536 ( 1132 PWs) bands (ev): -6.2336 -6.2318 -6.0084 -6.0074 0.3806 0.3814 1.2804 1.2817 6.4830 6.4830 6.7588 6.7590 7.0296 7.0313 7.3120 7.3121 13.9312 13.9313 16.3269 16.3269 16.9918 16.9940 17.3883 17.3895 k = 0.0000 0.4091 0.3536 ( 1132 PWs) bands (ev): -6.2082 -6.2065 -5.9788 -5.9779 0.3143 0.3150 1.2246 1.2258 6.4984 6.4984 6.7730 6.7733 7.0389 7.0404 7.3195 7.3196 13.9128 13.9129 16.2959 16.2959 17.0113 17.0133 17.3899 17.3910 k = 0.0000 0.4182 0.3536 ( 1132 PWs) bands (ev): -6.1847 -6.1831 -5.9513 -5.9504 0.2534 0.2541 1.1734 1.1746 6.5126 6.5126 6.7862 6.7866 7.0472 7.0487 7.3264 7.3264 13.8956 13.8957 16.2675 16.2675 17.0263 17.0281 17.3944 17.3954 k = 0.0000 0.4273 0.3536 ( 1132 PWs) bands (ev): -6.1632 -6.1618 -5.9260 -5.9252 0.1982 0.1988 1.1271 1.1282 6.5255 6.5256 6.7985 6.7988 7.0547 7.0560 7.3326 7.3326 13.8798 13.8799 16.2418 16.2418 17.0368 17.0384 17.4018 17.4026 k = 0.0000 0.4364 0.3536 ( 1132 PWs) bands (ev): -6.1439 -6.1426 -5.9032 -5.9025 0.1489 0.1495 1.0859 1.0868 6.5371 6.5371 6.8096 6.8099 7.0612 7.0624 7.3381 7.3381 13.8655 13.8656 16.2188 16.2189 17.0434 17.0448 17.4116 17.4121 k = 0.0000 0.4455 0.3536 ( 1134 PWs) bands (ev): -6.1269 -6.1258 -5.8831 -5.8825 0.1058 0.1063 1.0497 1.0506 6.5473 6.5473 6.8195 6.8198 7.0668 7.0679 7.3428 7.3429 13.8528 13.8529 16.1988 16.1988 17.0468 17.0479 17.4228 17.4232 k = 0.0000 0.4545 0.3536 ( 1138 PWs) bands (ev): -6.1122 -6.1113 -5.8657 -5.8652 0.0689 0.0693 1.0189 1.0196 6.5560 6.5560 6.8280 6.8283 7.0715 7.0725 7.3469 7.3469 13.8419 13.8420 16.1816 16.1816 17.0480 17.0488 17.4345 17.4348 k = 0.0000 0.4636 0.3536 ( 1136 PWs) bands (ev): -6.1001 -6.0993 -5.8513 -5.8508 0.0385 0.0389 0.9936 0.9941 6.5631 6.5631 6.8351 6.8354 7.0754 7.0762 7.3503 7.3503 13.8329 13.8329 16.1675 16.1675 17.0476 17.0483 17.4457 17.4458 k = 0.0000 0.4727 0.3536 ( 1136 PWs) bands (ev): -6.0906 -6.0900 -5.8399 -5.8396 0.0148 0.0150 0.9737 0.9742 6.5688 6.5688 6.8408 6.8410 7.0784 7.0790 7.3529 7.3529 13.8258 13.8258 16.1565 16.1565 17.0466 17.0471 17.4554 17.4554 k = 0.0000 0.4818 0.3536 ( 1136 PWs) bands (ev): -6.0837 -6.0833 -5.8317 -5.8315 -0.0023 -0.0021 0.9596 0.9598 6.5728 6.5728 6.8449 6.8450 7.0806 7.0810 7.3548 7.3548 13.8207 13.8207 16.1486 16.1486 17.0455 17.0458 17.4628 17.4628 k = 0.0000 0.4909 0.3536 ( 1136 PWs) bands (ev): -6.0795 -6.0793 -5.8267 -5.8266 -0.0125 -0.0125 0.9510 0.9512 6.5752 6.5752 6.8474 6.8474 7.0819 7.0821 7.3559 7.3559 13.8176 13.8176 16.1439 16.1439 17.0447 17.0449 17.4675 17.4675 k = 0.0000 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0780 -6.0780 -5.8250 -5.8250 -0.0159 -0.0159 0.9483 0.9483 6.5761 6.5761 6.8482 6.8482 7.0824 7.0824 7.3563 7.3563 13.8165 13.8165 16.1423 16.1423 17.0445 17.0445 17.4691 17.4691 k = 0.0000 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0780 -6.0780 -5.8250 -5.8250 -0.0159 -0.0159 0.9483 0.9483 6.5761 6.5761 6.8482 6.8482 7.0824 7.0824 7.3563 7.3563 13.8165 13.8165 16.1423 16.1423 17.0445 17.0445 17.4691 17.4691 k = 0.0091 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0773 -6.0773 -5.8245 -5.8244 -0.0150 -0.0149 0.9494 0.9495 6.5701 6.5707 6.8470 6.8476 7.0810 7.0817 7.3525 7.3534 13.8217 13.8219 16.1394 16.1396 17.0452 17.0453 17.4714 17.4715 k = 0.0182 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0751 -6.0751 -5.8227 -5.8225 -0.0120 -0.0120 0.9527 0.9529 6.5530 6.5541 6.8437 6.8449 7.0775 7.0789 7.3422 7.3439 13.8374 13.8376 16.1310 16.1313 17.0474 17.0476 17.4784 17.4786 k = 0.0273 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0715 -6.0715 -5.8197 -5.8194 -0.0071 -0.0070 0.9584 0.9587 6.5252 6.5267 6.8384 6.8400 7.0718 7.0740 7.3253 7.3278 13.8632 13.8636 16.1173 16.1178 17.0510 17.0513 17.4901 17.4903 k = 0.0364 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0665 -6.0665 -5.8156 -5.8151 -0.0002 -0.0001 0.9664 0.9668 6.4872 6.4889 6.8306 6.8326 7.0639 7.0670 7.3020 7.3055 13.8990 13.8995 16.0985 16.0991 17.0559 17.0562 17.5064 17.5067 k = 0.0455 0.5000 0.3536 ( 1140 PWs) bands (ev): -6.0600 -6.0600 -5.8102 -5.8097 0.0087 0.0088 0.9767 0.9772 6.4394 6.4413 6.8203 6.8224 7.0537 7.0577 7.2725 7.2770 13.9441 13.9448 16.0750 16.0757 17.0618 17.0622 17.5273 17.5276 k = 0.0545 0.5000 0.3536 ( 1144 PWs) bands (ev): -6.0521 -6.0521 -5.8036 -5.8030 0.0195 0.0196 0.9892 0.9898 6.3827 6.3846 6.8073 6.8095 7.0409 7.0460 7.2371 7.2428 13.9982 13.9990 16.0471 16.0480 17.0684 17.0690 17.5527 17.5530 k = 0.0636 0.5000 0.3536 ( 1140 PWs) bands (ev): -6.0428 -6.0428 -5.7959 -5.7952 0.0323 0.0324 1.0041 1.0048 6.3177 6.3195 6.7915 6.7937 7.0254 7.0317 7.1965 7.2036 14.0605 14.0614 16.0154 16.0164 17.0755 17.0761 17.5825 17.5829 k = 0.0727 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0322 -6.0321 -5.7871 -5.7863 0.0471 0.0471 1.0212 1.0220 6.2449 6.2467 6.7727 6.7749 7.0064 7.0144 7.1512 7.1600 14.1302 14.1312 15.9803 15.9815 17.0826 17.0833 17.6168 17.6172 k = 0.0818 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0201 -6.0201 -5.7771 -5.7762 0.0637 0.0638 1.0406 1.0415 6.1649 6.1666 6.7511 6.7531 6.9829 6.9929 7.1025 7.1134 14.2067 14.2078 15.9424 15.9437 17.0891 17.0899 17.6554 17.6557 k = 0.0909 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0067 -6.0067 -5.7659 -5.7649 0.0823 0.0824 1.0622 1.0632 6.0784 6.0800 6.7265 6.7285 6.9528 6.9647 7.0533 7.0661 14.2892 14.2904 15.9021 15.9035 17.0946 17.0955 17.6983 17.6986 k = 0.1000 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.9920 -5.9919 -5.7537 -5.7526 0.1028 0.1030 1.0861 1.0873 5.9862 5.9876 6.6990 6.7009 6.9133 6.9254 7.0084 7.0215 14.3769 14.3781 15.8601 15.8616 17.0984 17.0994 17.7455 17.7458 k = 0.1091 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.9759 -5.9759 -5.7405 -5.7393 0.1252 0.1254 1.1123 1.1135 5.8886 5.8899 6.6686 6.6703 6.8622 6.8720 6.9711 6.9818 14.4689 14.4701 15.8168 15.8184 17.0996 17.1008 17.7969 17.7972 k = 0.1182 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.9586 -5.9585 -5.7261 -5.7249 0.1495 0.1497 1.1406 1.1419 5.7865 5.7876 6.6352 6.6368 6.8006 6.8075 6.9385 6.9463 14.5645 14.5657 15.7727 15.7744 17.0974 17.0987 17.8525 17.8527 k = 0.1273 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.9400 -5.9399 -5.7108 -5.7095 0.1756 0.1758 1.1712 1.1726 5.6803 5.6813 6.5990 6.6005 6.7314 6.7359 6.9071 6.9125 14.6628 14.6641 15.7285 15.7303 17.0908 17.0923 17.9122 17.9123 k = 0.1364 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.9202 -5.9201 -5.6945 -5.6931 0.2036 0.2038 1.2040 1.2055 5.5706 5.5715 6.5598 6.5612 6.6566 6.6593 6.8751 6.8787 14.7631 14.7644 15.6846 15.6864 17.0788 17.0804 17.9759 17.9759 k = 0.1455 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.8992 -5.8991 -5.6773 -5.6758 0.2334 0.2336 1.2389 1.2405 5.4579 5.4587 6.5178 6.5191 6.5774 6.5790 6.8417 6.8440 14.8645 14.8658 15.6416 15.6435 17.0604 17.0620 18.0432 18.0433 k = 0.1545 0.5000 0.3536 ( 1128 PWs) bands (ev): -5.8770 -5.8769 -5.6591 -5.6576 0.2650 0.2652 1.2761 1.2778 5.3429 5.3436 6.4723 6.4738 6.4952 6.4961 6.8066 6.8078 14.9661 14.9673 15.6004 15.6023 17.0346 17.0363 18.1141 18.1144 k = 0.1636 0.5000 0.3536 ( 1120 PWs) bands (ev): -5.8537 -5.8537 -5.6402 -5.6385 0.2984 0.2986 1.3154 1.3172 5.2260 5.2265 6.4074 6.4085 6.4274 6.4276 6.7694 6.7698 15.0667 15.0677 15.5621 15.5639 17.0008 17.0025 18.1883 18.1887 k = 0.1727 0.5000 0.3536 ( 1120 PWs) bands (ev): -5.8294 -5.8294 -5.6203 -5.6186 0.3334 0.3337 1.3568 1.3587 5.1075 5.1080 6.3201 6.3213 6.3762 6.3768 6.7298 6.7300 15.1636 15.1642 15.5291 15.5305 16.9589 16.9606 18.2652 18.2659 k = 0.1818 0.5000 0.3536 ( 1120 PWs) bands (ev): -5.8041 -5.8040 -5.5998 -5.5980 0.3702 0.3705 1.4003 1.4023 4.9880 4.9883 6.2302 6.2319 6.3231 6.3236 6.6876 6.6884 15.2508 15.2511 15.5073 15.5079 16.9091 16.9107 18.2730 18.2795 k = 0.1909 0.5000 0.3536 ( 1124 PWs) bands (ev): -5.7778 -5.7777 -5.5785 -5.5767 0.4086 0.4089 1.4459 1.4480 4.8678 4.8680 6.1388 6.1408 6.2675 6.2679 6.6433 6.6446 15.3112 15.3131 15.5120 15.5130 16.8522 16.8537 18.2525 18.2590 k = 0.2000 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.7505 -5.7505 -5.5565 -5.5547 0.4487 0.4490 1.4937 1.4959 4.7474 4.7475 6.0464 6.0488 6.2094 6.2097 6.5967 6.5985 15.3279 15.3310 15.5617 15.5638 16.7893 16.7906 18.2419 18.2484 k = 0.2091 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.7225 -5.7224 -5.5340 -5.5321 0.4903 0.4906 1.5434 1.5457 4.6271 4.6271 5.9532 5.9559 6.1487 6.1490 6.5479 6.5500 15.3159 15.3193 15.6420 15.6444 16.7216 16.7227 18.2402 18.2466 k = 0.2182 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.6936 -5.6935 -5.5109 -5.5089 0.5334 0.5337 1.5952 1.5976 4.5072 4.5073 5.8597 5.8626 6.0857 6.0859 6.4967 6.4992 15.2945 15.2980 15.7332 15.7356 16.6502 16.6512 18.2462 18.2525 k = 0.2273 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.6640 -5.6640 -5.4873 -5.4853 0.5779 0.5783 1.6490 1.6515 4.3881 4.3882 5.7660 5.7691 6.0203 6.0204 6.4432 6.4460 15.2712 15.2747 15.8276 15.8299 16.5766 16.5774 18.2588 18.2650 k = 0.2364 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.6338 -5.6337 -5.4633 -5.4613 0.6239 0.6243 1.7048 1.7074 4.2700 4.2703 5.6725 5.6758 5.9527 5.9527 6.3874 6.3905 15.2484 15.2519 15.9227 15.9250 16.5016 16.5022 18.2769 18.2830 k = 0.2455 0.5000 0.3536 ( 1116 PWs) bands (ev): -5.6030 -5.6029 -5.4390 -5.4370 0.6711 0.6715 1.7625 1.7652 4.1535 4.1538 5.5795 5.5829 5.8830 5.8830 6.3293 6.3326 15.2273 15.2307 16.0175 16.0198 16.4261 16.4266 18.2998 18.3058 k = 0.2545 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.5717 -5.5716 -5.4144 -5.4123 0.7196 0.7200 1.8222 1.8250 4.0387 4.0391 5.4872 5.4907 5.8112 5.8113 6.2689 6.2725 15.2083 15.2118 16.1116 16.1138 16.3511 16.3515 18.3267 18.3326 k = 0.2636 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.5400 -5.5399 -5.3896 -5.3875 0.7691 0.7696 1.8837 1.8866 3.9259 3.9264 5.3959 5.3994 5.7376 5.7377 6.2063 6.2101 15.1917 15.1951 16.2046 16.2068 16.2770 16.2773 18.3569 18.3627 k = 0.2727 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.5080 -5.5079 -5.3646 -5.3626 0.8196 0.8202 1.9470 1.9500 3.8155 3.8161 5.3058 5.3094 5.6622 5.6625 6.1415 6.1454 15.1776 15.1810 16.2044 16.2045 16.2966 16.2988 18.3900 18.3956 k = 0.2818 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.4758 -5.4757 -5.3397 -5.3376 0.8710 0.8716 2.0122 2.0153 3.7078 3.7085 5.2172 5.2207 5.5853 5.5856 6.0744 6.0785 15.1660 15.1694 16.1336 16.1337 16.3874 16.3897 18.4253 18.4308 k = 0.2909 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.4435 -5.4434 -5.3147 -5.3127 0.9231 0.9237 2.0791 2.0823 3.6031 3.6039 5.1302 5.1338 5.5070 5.5073 6.0053 6.0095 15.1570 15.1604 16.0651 16.0651 16.4772 16.4794 18.4625 18.4679 k = 0.3000 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.4112 -5.4111 -5.2899 -5.2879 0.9757 0.9763 2.1478 2.1510 3.5017 3.5026 5.0451 5.0486 5.4274 5.4278 5.9341 5.9384 15.1505 15.1539 15.9990 15.9990 16.5659 16.5681 18.5013 18.5066 k = 0.3091 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.3789 -5.3789 -5.2653 -5.2633 1.0286 1.0293 2.2181 2.2215 3.4040 3.4049 4.9622 4.9657 5.3467 5.3472 5.8609 5.8654 15.1465 15.1498 15.9355 15.9356 16.6535 16.6558 18.5414 18.5465 k = 0.3182 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.3469 -5.3469 -5.2410 -5.2390 1.0815 1.0823 2.2901 2.2935 3.3103 3.3114 4.8816 4.8850 5.2652 5.2657 5.7858 5.7903 15.1448 15.1481 15.8749 15.8750 16.7401 16.7424 18.5823 18.5873 k = 0.3273 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.3153 -5.3152 -5.2171 -5.2151 1.1343 1.1351 2.3636 2.3672 3.2211 3.2222 4.8036 4.8069 5.1831 5.1836 5.7088 5.7135 15.1453 15.1486 15.8172 15.8173 16.8256 16.8279 18.6239 18.6288 k = 0.3364 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.2841 -5.2840 -5.1937 -5.1918 1.1865 1.1874 2.4387 2.4424 3.1367 3.1379 4.7283 4.7315 5.1004 5.1010 5.6301 5.6349 15.1479 15.1511 15.7625 15.7627 16.9099 16.9122 18.6658 18.6706 k = 0.3455 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.2535 -5.2535 -5.1708 -5.1690 1.2378 1.2388 2.5153 2.5190 3.0575 3.0588 4.6559 4.6590 5.0176 5.0182 5.5498 5.5546 15.1524 15.1555 15.7108 15.7110 16.9930 16.9953 18.7075 18.7115 k = 0.3545 0.5000 0.3536 ( 1112 PWs) bands (ev): -5.2237 -5.2236 -5.1486 -5.1468 1.2877 1.2888 2.5933 2.5971 2.9841 2.9855 4.5866 4.5896 4.9348 4.9355 5.4680 5.4728 15.1586 15.1617 15.6623 15.6625 17.0747 17.0770 18.6787 18.6833 k = 0.3636 0.5000 0.3536 ( 1104 PWs) bands (ev): -5.1947 -5.1946 -5.1272 -5.1255 1.3358 1.3369 2.6727 2.6767 2.9170 2.9185 4.5206 4.5234 4.8524 4.8531 5.3847 5.3895 15.1665 15.1694 15.6169 15.6171 17.1547 17.1571 18.6398 18.6442 k = 0.3727 0.5000 0.3536 ( 1104 PWs) bands (ev): -5.1667 -5.1667 -5.1066 -5.1050 1.3815 1.3826 2.7534 2.7574 2.8567 2.8583 4.4580 4.4606 4.7706 4.7713 5.3001 5.3049 15.1755 15.1783 15.5746 15.5748 17.2327 17.2352 18.6032 18.6073 k = 0.3818 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.1399 -5.1399 -5.0870 -5.0854 1.4240 1.4252 2.8036 2.8052 2.8353 2.8394 4.3989 4.4014 4.6898 4.6905 5.2143 5.2191 15.1856 15.1883 15.5354 15.5356 17.3082 17.3107 18.5696 18.5735 k = 0.3909 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.1144 -5.1143 -5.0684 -5.0669 1.4629 1.4642 2.7585 2.7602 2.9182 2.9224 4.3437 4.3459 4.6103 4.6110 5.1274 5.1323 15.1965 15.1990 15.4992 15.4994 17.3806 17.3831 18.5403 18.5439 k = 0.4000 0.5000 0.3536 ( 1120 PWs) bands (ev): -5.0903 -5.0902 -5.0509 -5.0496 1.4975 1.4988 2.7215 2.7233 3.0021 3.0064 4.2922 4.2942 4.5326 4.5334 5.0396 5.0444 15.2078 15.2102 15.4661 15.4663 17.4489 17.4515 18.5162 18.5194 k = 0.4091 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.0677 -5.0677 -5.0346 -5.0334 1.5276 1.5288 2.6932 2.6949 3.0871 3.0915 4.2449 4.2466 4.4574 4.4581 4.9512 4.9559 15.2196 15.2219 15.4361 15.4363 17.5126 17.5152 18.4987 18.5017 k = 0.4182 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.0468 -5.0468 -5.0196 -5.0185 1.5525 1.5538 2.6731 2.6749 3.1728 3.1773 4.2016 4.2031 4.3850 4.3857 4.8621 4.8668 15.2313 15.2334 15.4091 15.4092 17.5703 17.5729 18.4890 18.4917 k = 0.4273 0.5000 0.3536 ( 1104 PWs) bands (ev): -5.0278 -5.0278 -5.0059 -5.0050 1.5725 1.5737 2.6611 2.6628 3.2591 3.2637 4.1626 4.1638 4.3162 4.3169 4.7727 4.7773 15.2427 15.2446 15.3850 15.3851 17.6211 17.6235 18.4881 18.4906 k = 0.4364 0.5000 0.3536 ( 1108 PWs) bands (ev): -5.0107 -5.0107 -4.9937 -4.9928 1.5876 1.5887 2.6561 2.6577 3.3457 3.3504 4.1279 4.1288 4.2517 4.2525 4.6832 4.6878 15.2536 15.2553 15.3638 15.3639 17.6638 17.6662 18.4969 18.4992 k = 0.4455 0.5000 0.3536 ( 1100 PWs) bands (ev): -4.9957 -4.9957 -4.9829 -4.9822 1.5985 1.5995 2.6571 2.6586 3.4325 3.4373 4.0977 4.0983 4.1925 4.1933 4.5941 4.5985 15.2637 15.2652 15.3455 15.3457 17.6984 17.7005 18.5155 18.5176 k = 0.4545 0.5000 0.3536 ( 1104 PWs) bands (ev): -4.9829 -4.9828 -4.9736 -4.9731 1.6058 1.6066 2.6625 2.6637 3.5188 3.5236 4.0718 4.0721 4.1396 4.1404 4.5058 4.5100 15.2727 15.2740 15.3301 15.3302 17.7247 17.7266 18.5429 18.5448 k = 0.4636 0.5000 0.3536 ( 1104 PWs) bands (ev): -4.9723 -4.9722 -4.9659 -4.9655 1.6104 1.6111 2.6703 2.6714 3.6038 3.6087 4.0503 4.0503 4.0941 4.0949 4.4193 4.4233 15.2805 15.2815 15.3176 15.3177 17.7439 17.7455 18.5770 18.5787 k = 0.4727 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9642 -4.9640 -4.9597 -4.9595 1.6129 1.6134 2.6789 2.6797 3.6859 3.6908 4.0327 4.0329 4.0570 4.0581 4.3365 4.3400 15.2867 15.2875 15.3078 15.3078 17.7568 17.7581 18.6142 18.6158 k = 0.4818 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9585 -4.9583 -4.9550 -4.9549 1.6142 1.6146 2.6865 2.6871 3.7617 3.7661 4.0192 4.0194 4.0297 4.0316 4.2614 4.2641 15.2913 15.2918 15.3008 15.3009 17.7652 17.7660 18.6496 18.6508 k = 0.4909 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9552 -4.9551 -4.9520 -4.9520 1.6149 1.6151 2.6918 2.6921 3.8224 3.8256 4.0081 4.0093 4.0139 4.0166 4.2032 4.2048 15.2941 15.2943 15.2967 15.2968 17.7698 17.7703 18.6762 18.6769 k = 0.5000 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9541 -4.9541 -4.9510 -4.9510 1.6151 1.6151 2.6938 2.6938 3.8492 3.8492 4.0038 4.0038 4.0106 4.0106 4.1800 4.1800 15.2948 15.2948 15.2958 15.2958 17.7714 17.7714 18.6864 18.6864 k = 0.5000 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9541 -4.9541 -4.9510 -4.9510 1.6151 1.6151 2.6938 2.6938 3.8492 3.8492 4.0038 4.0038 4.0106 4.0106 4.1800 4.1800 15.2948 15.2948 15.2958 15.2958 17.7714 17.7714 18.6864 18.6864 k = 0.4936 0.4936 0.3536 ( 1120 PWs) bands (ev): -4.9552 -4.9551 -4.9520 -4.9520 1.6149 1.6151 2.6918 2.6921 3.8248 3.8277 3.9870 3.9882 4.0338 4.0366 4.2022 4.2035 15.2950 15.2950 15.2959 15.2961 17.7699 17.7703 18.6761 18.6768 k = 0.4872 0.4872 0.3536 ( 1120 PWs) bands (ev): -4.9585 -4.9582 -4.9551 -4.9550 1.6144 1.6148 2.6861 2.6867 3.7786 3.7826 3.9452 3.9470 4.0936 4.0971 4.2538 4.2556 15.2953 15.2955 15.2969 15.2971 17.7656 17.7664 18.6483 18.6495 k = 0.4808 0.4808 0.3536 ( 1120 PWs) bands (ev): -4.9639 -4.9634 -4.9600 -4.9599 1.6137 1.6142 2.6768 2.6776 3.7302 3.7346 3.8980 3.8999 4.1660 4.1697 4.3178 4.3198 15.2956 15.2962 15.2987 15.2988 17.7587 17.7599 18.6081 18.6097 k = 0.4744 0.4744 0.3536 ( 1108 PWs) bands (ev): -4.9717 -4.9711 -4.9667 -4.9665 1.6128 1.6136 2.6639 2.6649 3.6853 3.6899 3.8511 3.8531 4.2450 4.2486 4.3884 4.3904 15.2961 15.2970 15.3012 15.3013 17.7495 17.7512 18.5606 18.5624 k = 0.4679 0.4679 0.3536 ( 1104 PWs) bands (ev): -4.9818 -4.9810 -4.9751 -4.9749 1.6118 1.6127 2.6473 2.6485 3.6456 3.6504 3.8064 3.8084 4.3282 4.3318 4.4633 4.4653 15.2968 15.2979 15.3045 15.3046 17.7380 17.7401 18.5093 18.5112 k = 0.4615 0.4615 0.3536 ( 1104 PWs) bands (ev): -4.9943 -4.9933 -4.9852 -4.9851 1.6106 1.6117 2.6273 2.6287 3.6121 3.6170 3.7649 3.7668 4.4147 4.4182 4.5415 4.5435 15.2977 15.2990 15.3083 15.3084 17.7244 17.7269 18.4565 18.4584 k = 0.4551 0.4551 0.3536 ( 1104 PWs) bands (ev): -5.0089 -5.0078 -4.9971 -4.9970 1.6093 1.6106 2.6041 2.6056 3.5851 3.5900 3.7268 3.7287 4.5037 4.5071 4.6225 4.6245 15.2988 15.3004 15.3126 15.3127 17.7091 17.7119 18.4038 18.4057 k = 0.4487 0.4487 0.3536 ( 1108 PWs) bands (ev): -5.0257 -5.0246 -5.0108 -5.0106 1.6082 1.6096 2.5782 2.5798 3.5646 3.5695 3.6924 3.6943 4.5947 4.5981 4.7059 4.7078 15.3002 15.3020 15.3175 15.3175 17.6924 17.6955 18.3523 18.3542 k = 0.4423 0.4423 0.3536 ( 1110 PWs) bands (ev): -5.0447 -5.0434 -5.0263 -5.0261 1.6071 1.6087 2.5500 2.5516 3.5505 3.5553 3.6619 3.6637 4.6874 4.6907 4.7914 4.7932 15.3019 15.3039 15.3227 15.3228 17.6745 17.6780 18.3029 18.3048 k = 0.4359 0.4359 0.3536 ( 1110 PWs) bands (ev): -5.0658 -5.0644 -5.0435 -5.0433 1.6063 1.6081 2.5201 2.5217 3.5424 3.5472 3.6353 3.6370 4.7813 4.7845 4.8787 4.8804 15.3039 15.3061 15.3283 15.3284 17.6558 17.6596 18.2561 18.2580 k = 0.4295 0.4295 0.3536 ( 1116 PWs) bands (ev): -5.0889 -5.0874 -5.0624 -5.0623 1.6059 1.6078 2.4892 2.4908 3.5399 3.5446 3.6126 3.6142 4.8761 4.8793 4.9674 4.9690 15.3064 15.3087 15.3340 15.3341 17.6365 17.6406 18.2126 18.2143 k = 0.4231 0.4231 0.3536 ( 1116 PWs) bands (ev): -5.1140 -5.1124 -5.0832 -5.0830 1.6060 1.6080 2.4578 2.4594 3.5427 3.5472 3.5938 3.5952 4.9715 4.9746 5.0573 5.0588 15.3093 15.3118 15.3400 15.3401 17.6170 17.6213 18.1727 18.1743 k = 0.4167 0.4167 0.3536 ( 1112 PWs) bands (ev): -5.1411 -5.1394 -5.1056 -5.1054 1.6067 1.6088 2.4266 2.4281 3.5503 3.5547 3.5788 3.5802 5.0671 5.0702 5.1483 5.1496 15.3128 15.3155 15.3461 15.3463 17.5974 17.6020 18.1367 18.1383 k = 0.4103 0.4103 0.3536 ( 1120 PWs) bands (ev): -5.1700 -5.1682 -5.1297 -5.1295 1.6081 1.6103 2.3960 2.3975 3.5622 3.5656 3.5684 3.5689 5.1627 5.1657 5.2398 5.2410 15.3168 15.3197 15.3522 15.3524 17.5780 17.5829 18.1050 18.1064 k = 0.4038 0.4038 0.3536 ( 1120 PWs) bands (ev): -5.2007 -5.1988 -5.1554 -5.1553 1.6104 1.6127 2.3667 2.3680 3.5600 3.5613 3.5781 3.5824 5.2580 5.2610 5.3318 5.3329 15.3216 15.3246 15.3583 15.3586 17.5590 17.5641 18.0776 18.0789 k = 0.3974 0.3974 0.3536 ( 1120 PWs) bands (ev): -5.2331 -5.2312 -5.1828 -5.1827 1.6137 1.6161 2.3389 2.3402 3.5562 3.5573 3.5978 3.6019 5.3527 5.3557 5.4240 5.4249 15.3272 15.3303 15.3645 15.3648 17.5405 17.5458 18.0547 18.0559 k = 0.3910 0.3910 0.3536 ( 1116 PWs) bands (ev): -5.2672 -5.2652 -5.2118 -5.2116 1.6181 1.6206 2.3131 2.3143 3.5558 3.5569 3.6208 3.6248 5.4466 5.4495 5.5162 5.5169 15.3337 15.3368 15.3707 15.3710 17.5227 17.5281 18.0364 18.0374 k = 0.3846 0.3846 0.3536 ( 1116 PWs) bands (ev): -5.3029 -5.3008 -5.2423 -5.2421 1.6238 1.6263 2.2895 2.2906 3.5589 3.5598 3.6469 3.6509 5.5393 5.5423 5.6079 5.6086 15.3412 15.3444 15.3769 15.3772 17.5057 17.5113 18.0226 18.0234 k = 0.3782 0.3782 0.3536 ( 1120 PWs) bands (ev): -5.3401 -5.3380 -5.2743 -5.2741 1.6308 1.6334 2.2684 2.2695 3.5652 3.5661 3.6760 3.6798 5.6307 5.6337 5.6991 5.6996 15.3497 15.3530 15.3831 15.3835 17.4895 17.4952 18.0129 18.0136 k = 0.3718 0.3718 0.3536 ( 1122 PWs) bands (ev): -5.3787 -5.3765 -5.3077 -5.3075 1.6392 1.6419 2.2500 2.2510 3.5747 3.5755 3.7078 3.7116 5.7206 5.7235 5.7894 5.7897 15.3595 15.3628 15.3895 15.3900 17.4742 17.4799 18.0073 18.0077 k = 0.3654 0.3654 0.3536 ( 1118 PWs) bands (ev): -5.4186 -5.4164 -5.3425 -5.3423 1.6493 1.6519 2.2346 2.2356 3.5873 3.5880 3.7423 3.7459 5.8085 5.8115 5.8787 5.8788 15.3707 15.3740 15.3962 15.3967 17.4599 17.4657 18.0050 18.0053 k = 0.3590 0.3590 0.3536 ( 1118 PWs) bands (ev): -5.4597 -5.4575 -5.3786 -5.3785 1.6609 1.6636 2.2222 2.2231 3.6028 3.6034 3.7791 3.7827 5.8945 5.8974 5.9666 5.9666 15.3833 15.3866 15.4033 15.4039 17.4465 17.4523 18.0055 18.0055 k = 0.3526 0.3526 0.3536 ( 1114 PWs) bands (ev): -5.5020 -5.4997 -5.4160 -5.4159 1.6743 1.6770 2.2130 2.2138 3.6212 3.6216 3.8183 3.8218 5.9781 5.9811 6.0528 6.0530 15.3975 15.4007 15.4110 15.4116 17.4340 17.4398 18.0075 18.0078 k = 0.3462 0.3462 0.3536 ( 1114 PWs) bands (ev): -5.5453 -5.5430 -5.4546 -5.4544 1.6895 1.6922 2.2070 2.2078 3.6422 3.6426 3.8597 3.8632 6.0593 6.0622 6.1371 6.1375 15.4133 15.4163 15.4194 15.4203 17.4223 17.4280 18.0099 18.0105 k = 0.3397 0.3397 0.3536 ( 1114 PWs) bands (ev): -5.5896 -5.5873 -5.4942 -5.4941 1.7065 1.7092 2.2043 2.2051 3.6658 3.6661 3.9031 3.9066 6.1377 6.1407 6.2194 6.2201 15.4284 15.4291 15.4313 15.4344 17.4113 17.4170 18.0110 18.0119 k = 0.3333 0.3333 0.3536 ( 1112 PWs) bands (ev): -5.6348 -5.6324 -5.5350 -5.5348 1.7254 1.7280 2.2050 2.2057 3.6919 3.6921 3.9486 3.9520 6.2133 6.2163 6.2995 6.3003 15.4390 15.4397 15.4506 15.4537 17.4011 17.4067 18.0088 18.0101 k = 0.3269 0.3269 0.3536 ( 1116 PWs) bands (ev): -5.6807 -5.6783 -5.5766 -5.5765 1.7462 1.7488 2.2090 2.2097 3.7203 3.7204 3.9960 3.9994 6.2858 6.2888 6.3771 6.3781 15.4507 15.4515 15.4720 15.4749 17.3913 17.3968 18.0008 18.0024 k = 0.3205 0.3205 0.3536 ( 1116 PWs) bands (ev): -5.7273 -5.7249 -5.6192 -5.6190 1.7690 1.7715 2.2165 2.2171 3.7509 3.7510 4.0453 4.0486 6.3552 6.3582 6.4521 6.4533 15.4640 15.4648 15.4954 15.4982 17.3819 17.3873 17.9841 17.9861 k = 0.3141 0.3141 0.3536 ( 1116 PWs) bands (ev): -5.7744 -5.7721 -5.6625 -5.6624 1.7937 1.7962 2.2273 2.2279 3.7837 3.7838 4.0963 4.0996 6.4211 6.4242 6.5242 6.5257 15.4788 15.4797 15.5209 15.5236 17.3727 17.3780 17.9561 17.9585 k = 0.3077 0.3077 0.3536 ( 1112 PWs) bands (ev): -5.8220 -5.8197 -5.7065 -5.7064 1.8205 1.8229 2.2415 2.2421 3.8185 3.8186 4.1491 4.1523 6.4837 6.4867 6.5934 6.5951 15.4956 15.4965 15.5484 15.5510 17.3637 17.3688 17.9148 17.9175 k = 0.3013 0.3013 0.3536 ( 1116 PWs) bands (ev): -5.8701 -5.8678 -5.7512 -5.7511 1.8491 1.8515 2.2590 2.2596 3.8552 3.8554 4.2034 4.2067 6.5425 6.5456 6.6594 6.6613 15.5144 15.5153 15.5781 15.5804 17.3545 17.3594 17.8589 17.8619 k = 0.2949 0.2949 0.3536 ( 1116 PWs) bands (ev): -5.9184 -5.9161 -5.7964 -5.7962 1.8798 1.8821 2.2798 2.2804 3.8938 3.8940 4.2593 4.2626 6.5977 6.6009 6.7221 6.7243 15.5353 15.5362 15.6097 15.6118 17.3450 17.3497 17.7886 17.7917 k = 0.2885 0.2885 0.3536 ( 1116 PWs) bands (ev): -5.9669 -5.9646 -5.8420 -5.8419 1.9124 1.9146 2.3040 2.3045 3.9340 3.9344 4.3167 4.3199 6.6492 6.6523 6.7815 6.7839 15.5584 15.5594 15.6434 15.6452 17.3351 17.3395 17.7049 17.7080 k = 0.2821 0.2821 0.3536 ( 1116 PWs) bands (ev): -6.0156 -6.0133 -5.8880 -5.8878 1.9469 1.9491 2.3313 2.3318 3.9760 3.9764 4.3755 4.3787 6.6967 6.6999 6.8374 6.8400 15.5839 15.5849 15.6789 15.6805 17.3244 17.3286 17.6094 17.6125 k = 0.2756 0.2756 0.3536 ( 1108 PWs) bands (ev): -6.0642 -6.0620 -5.9342 -5.9341 1.9834 1.9854 2.3619 2.3624 4.0195 4.0200 4.4356 4.4389 6.7406 6.7437 6.8898 6.8926 15.6118 15.6128 15.7163 15.7176 17.3129 17.3169 17.5040 17.5071 k = 0.2692 0.2692 0.3536 ( 1104 PWs) bands (ev): -6.1128 -6.1106 -5.9806 -5.9805 2.0217 2.0236 2.3955 2.3960 4.0645 4.0650 4.4970 4.5003 6.7805 6.7837 6.9385 6.9416 15.6421 15.6431 15.7553 15.7564 17.3003 17.3039 17.3905 17.3935 k = 0.2628 0.2628 0.3536 ( 1108 PWs) bands (ev): -6.1613 -6.1591 -6.0271 -6.0270 2.0618 2.0636 2.4322 2.4327 4.1107 4.1113 4.5596 4.5629 6.8163 6.8195 6.9835 6.9868 15.6747 15.6757 15.7958 15.7965 17.2703 17.2729 17.2864 17.2900 k = 0.2564 0.2564 0.3536 ( 1108 PWs) bands (ev): -6.2096 -6.2074 -6.0736 -6.0735 2.1037 2.1054 2.4719 2.4723 4.1583 4.1590 4.6233 4.6266 6.8483 6.8515 7.0248 7.0283 15.7096 15.7105 15.8375 15.8379 17.1451 17.1478 17.2709 17.2740 k = 0.2500 0.2500 0.3536 ( 1108 PWs) bands (ev): -6.2575 -6.2554 -6.1201 -6.1199 2.1473 2.1489 2.5144 2.5149 4.2070 4.2078 4.6880 4.6913 6.8764 6.8797 7.0624 7.0662 15.7464 15.7473 15.8803 15.8803 17.0161 17.0187 17.2538 17.2565 k = 0.2436 0.2436 0.3536 ( 1108 PWs) bands (ev): -6.3051 -6.3030 -6.1663 -6.1662 2.1925 2.1940 2.5598 2.5603 4.2568 4.2576 4.7536 4.7570 6.9007 6.9040 7.0963 7.1003 15.7849 15.7858 15.9235 15.9238 16.8845 16.8870 17.2348 17.2371 k = 0.2372 0.2372 0.3536 ( 1108 PWs) bands (ev): -6.3522 -6.3502 -6.2123 -6.2122 2.2393 2.2407 2.6080 2.6085 4.3075 4.3084 4.8201 4.8235 6.9212 6.9245 7.1266 7.1309 15.8243 15.8251 15.9670 15.9678 16.7519 16.7542 17.2138 17.2157 k = 0.2308 0.2308 0.3536 ( 1108 PWs) bands (ev): -6.3989 -6.3969 -6.2580 -6.2579 2.2877 2.2890 2.6589 2.6593 4.3592 4.3601 4.8873 4.8908 6.9379 6.9413 7.1533 7.1578 15.8634 15.8640 16.0107 16.0119 16.6201 16.6222 17.1906 17.1922 k = 0.2244 0.2244 0.3536 ( 1108 PWs) bands (ev): -6.4449 -6.4430 -6.3033 -6.3032 2.3375 2.3386 2.7123 2.7128 4.4116 4.4126 4.9552 4.9588 6.9511 6.9545 7.1765 7.1812 15.8992 15.8995 16.0540 16.0557 16.4926 16.4943 17.1652 17.1664 k = 0.2179 0.2179 0.3536 ( 1108 PWs) bands (ev): -6.4903 -6.4884 -6.3481 -6.3480 2.3887 2.3897 2.7682 2.7687 4.4646 4.4657 5.0237 5.0273 6.9607 6.9641 7.1962 7.2011 15.9248 15.9251 16.0967 16.0988 16.3767 16.3778 17.1375 17.1383 k = 0.2115 0.2115 0.3536 ( 1116 PWs) bands (ev): -6.5350 -6.5332 -6.3923 -6.3922 2.4411 2.4420 2.8265 2.8270 4.5182 4.5194 5.0925 5.0962 6.9667 6.9702 7.2124 7.2175 15.9237 15.9250 16.1381 16.1408 16.2887 16.2888 17.1075 17.1078 k = 0.2051 0.2051 0.3536 ( 1116 PWs) bands (ev): -6.5789 -6.5771 -6.4360 -6.4359 2.4948 2.4955 2.8872 2.8877 4.5722 4.5735 5.1617 5.1654 6.9695 6.9730 7.2255 7.2308 15.8739 15.8762 16.1779 16.1811 16.2505 16.2515 17.0751 17.0753 k = 0.1987 0.1987 0.3536 ( 1116 PWs) bands (ev): -6.6220 -6.6203 -6.4789 -6.4788 2.5496 2.5502 2.9501 2.9505 4.6266 4.6279 5.2310 5.2348 6.9691 6.9727 7.2354 7.2409 15.7779 15.7806 16.2154 16.2193 16.2611 16.2626 17.0403 17.0410 k = 0.1923 0.1923 0.3536 ( 1120 PWs) bands (ev): -6.6643 -6.6626 -6.5211 -6.5210 2.6053 2.6058 3.0150 3.0155 4.6811 4.6825 5.3004 5.3043 6.9655 6.9692 7.2422 7.2479 15.6579 15.6607 16.2501 16.2545 16.2984 16.3000 17.0036 17.0048 k = 0.1859 0.1859 0.3536 ( 1120 PWs) bands (ev): -6.7056 -6.7039 -6.5624 -6.5623 2.6621 2.6625 3.0821 3.0826 4.7358 4.7373 5.3696 5.3737 6.9589 6.9626 7.2461 7.2520 15.5279 15.5307 16.2811 16.2862 16.3485 16.3500 16.9656 16.9672 k = 0.1795 0.1795 0.3536 ( 1120 PWs) bands (ev): -6.7459 -6.7443 -6.6029 -6.6028 2.7196 2.7198 3.1510 3.1515 4.7904 4.7920 5.4386 5.4427 6.9495 6.9533 7.2473 7.2533 15.3939 15.3965 16.3078 16.3134 16.4054 16.4068 16.9265 16.9287 k = 0.1731 0.1731 0.3536 ( 1124 PWs) bands (ev): -6.7851 -6.7836 -6.6425 -6.6424 2.7777 2.7779 3.2218 3.2223 4.8449 4.8465 5.5071 5.5114 6.9375 6.9414 7.2458 7.2520 15.2584 15.2610 16.3290 16.3352 16.4665 16.4679 16.8871 16.8897 k = 0.1667 0.1667 0.3536 ( 1124 PWs) bands (ev): -6.8233 -6.8219 -6.6810 -6.6809 2.8364 2.8365 3.2943 3.2948 4.8990 4.9007 5.5749 5.5793 6.9229 6.9269 7.2419 7.2483 15.1230 15.1255 16.3438 16.3505 16.5306 16.5320 16.8484 16.8514 k = 0.1603 0.1603 0.3536 ( 1124 PWs) bands (ev): -6.8604 -6.8590 -6.7185 -6.7185 2.8955 2.8956 3.3684 3.3689 4.9527 4.9545 5.6418 5.6464 6.9060 6.9102 7.2357 7.2422 14.9885 14.9910 16.3511 16.3582 16.5969 16.5982 16.8113 16.8146 k = 0.1538 0.1538 0.3536 ( 1116 PWs) bands (ev): -6.8963 -6.8950 -6.7550 -6.7549 2.9549 2.9550 3.4440 3.4445 5.0059 5.0077 5.7075 5.7123 6.8871 6.8914 7.2274 7.2340 14.8556 14.8580 16.3499 16.3571 16.6650 16.6662 16.7770 16.7802 k = 0.1474 0.1474 0.3536 ( 1116 PWs) bands (ev): -6.9311 -6.9298 -6.7902 -6.7902 3.0143 3.0146 3.5209 3.5215 5.0584 5.0602 5.7717 5.7767 6.8662 6.8706 7.2170 7.2237 14.7246 14.7269 16.3394 16.3465 16.7339 16.7354 16.7463 16.7490 k = 0.1410 0.1410 0.3536 ( 1116 PWs) bands (ev): -6.9646 -6.9633 -6.8243 -6.8243 3.0738 3.0741 3.5991 3.5997 5.1099 5.1119 5.8340 5.8392 6.8438 6.8484 7.2048 7.2116 14.5961 14.5983 16.3197 16.3263 16.7184 16.7210 16.8045 16.8056 k = 0.1346 0.1346 0.3536 ( 1110 PWs) bands (ev): -6.9968 -6.9956 -6.8572 -6.8571 3.1331 3.1335 3.6784 3.6790 5.1605 5.1625 5.8939 5.8994 6.8202 6.8250 7.1911 7.1979 14.4703 14.4725 16.2914 16.2973 16.6940 16.6958 16.8754 16.8764 k = 0.1282 0.1282 0.3536 ( 1118 PWs) bands (ev): -7.0278 -7.0266 -6.8888 -6.8887 3.1920 3.1925 3.7587 3.7593 5.2098 5.2118 5.9508 5.9565 6.7959 6.8009 7.1758 7.1826 14.3476 14.3498 16.2559 16.2610 16.6713 16.6724 16.9466 16.9476 k = 0.1218 0.1218 0.3536 ( 1122 PWs) bands (ev): -7.0574 -7.0563 -6.9191 -6.9190 3.2504 3.2510 3.8398 3.8404 5.2578 5.2599 6.0040 6.0100 6.7715 6.7769 7.1592 7.1661 14.2283 14.2304 16.2149 16.2192 16.6494 16.6497 17.0179 17.0188 k = 0.1154 0.1154 0.3536 ( 1118 PWs) bands (ev): -7.0856 -7.0846 -6.9480 -6.9479 3.3081 3.3088 3.9217 3.9223 5.3044 5.3066 6.0524 6.0588 6.7481 6.7538 7.1417 7.1485 14.1128 14.1149 16.1701 16.1737 16.6267 16.6270 17.0890 17.0899 k = 0.1090 0.1090 0.3536 ( 1118 PWs) bands (ev): -7.1125 -7.1115 -6.9756 -6.9755 3.3648 3.3656 4.0041 4.0048 5.3493 5.3515 6.0949 6.1016 6.7267 6.7327 7.1232 7.1300 14.0013 14.0033 16.1228 16.1258 16.6027 16.6036 17.1597 17.1605 k = 0.1026 0.1026 0.3536 ( 1118 PWs) bands (ev): -7.1379 -7.1370 -7.0017 -7.0017 3.4205 3.4213 4.0869 4.0876 5.3924 5.3947 6.1297 6.1367 6.7090 6.7151 7.1042 7.1109 13.8942 13.8961 16.0743 16.0767 16.5775 16.5788 17.2296 17.2304 k = 0.0962 0.0962 0.3536 ( 1118 PWs) bands (ev): -7.1620 -7.1611 -7.0264 -7.0264 3.4747 3.4755 4.1700 4.1707 5.4336 5.4358 6.1552 6.1622 6.6965 6.7027 7.0848 7.0914 13.7916 13.7934 16.0255 16.0275 16.5510 16.5526 17.2985 17.2992 k = 0.0897 0.0897 0.3536 ( 1118 PWs) bands (ev): -7.1845 -7.1837 -7.0496 -7.0496 3.5273 3.5282 4.2531 4.2538 5.4727 5.4749 6.1696 6.1766 6.6909 6.6970 7.0652 7.0716 13.6940 13.6957 15.9772 15.9788 16.5235 16.5253 17.3661 17.3667 k = 0.0833 0.0833 0.3536 ( 1118 PWs) bands (ev): -7.2056 -7.2049 -7.0714 -7.0714 3.5781 3.5790 4.3360 4.3368 5.5095 5.5118 6.1721 6.1787 6.6932 6.6989 7.0456 7.0519 13.6015 13.6032 15.9301 15.9313 16.4954 16.4972 17.4319 17.4325 k = 0.0769 0.0769 0.3536 ( 1122 PWs) bands (ev): -7.2252 -7.2245 -7.0916 -7.0916 3.6266 3.6275 4.4186 4.4193 5.5440 5.5462 6.1628 6.1688 6.7030 6.7081 7.0263 7.0324 13.5146 13.5161 15.8847 15.8856 16.4669 16.4688 17.4957 17.4962 k = 0.0705 0.0705 0.3536 ( 1118 PWs) bands (ev): -7.2433 -7.2427 -7.1103 -7.1103 3.6729 3.6737 4.5005 4.5013 5.5760 5.5782 6.1429 6.1483 6.7190 6.7234 7.0077 7.0135 13.4333 13.4348 15.8415 15.8422 16.4387 16.4406 17.5571 17.5576 k = 0.0641 0.0641 0.3536 ( 1122 PWs) bands (ev): -7.2599 -7.2593 -7.1274 -7.1274 3.7164 3.7172 4.5815 4.5823 5.6054 5.6075 6.1141 6.1188 6.7392 6.7429 6.9896 6.9951 13.3581 13.3594 15.8010 15.8015 16.4113 16.4130 17.6157 17.6160 k = 0.0577 0.0577 0.3536 ( 1126 PWs) bands (ev): -7.2749 -7.2744 -7.1430 -7.1430 3.7569 3.7577 4.6613 4.6621 5.6321 5.6341 6.0784 6.0825 6.7617 6.7647 6.9725 6.9777 13.2892 13.2904 15.7633 15.7637 16.3849 16.3866 17.6710 17.6713 k = 0.0513 0.0513 0.3536 ( 1126 PWs) bands (ev): -7.2884 -7.2879 -7.1569 -7.1569 3.7942 3.7949 4.7393 4.7401 5.6562 5.6580 6.0377 6.0413 6.7849 6.7874 6.9568 6.9615 13.2267 13.2278 15.7290 15.7292 16.3602 16.3618 17.7227 17.7229 k = 0.0449 0.0449 0.3536 ( 1128 PWs) bands (ev): -7.3003 -7.2999 -7.1693 -7.1693 3.8279 3.8286 4.8151 4.8159 5.6774 5.6791 5.9934 5.9965 6.8075 6.8095 6.9423 6.9466 13.1710 13.1720 15.6981 15.6982 16.3375 16.3389 17.7702 17.7704 k = 0.0385 0.0385 0.3536 ( 1128 PWs) bands (ev): -7.3107 -7.3103 -7.1800 -7.1800 3.8578 3.8584 4.8879 4.8887 5.6958 5.6973 5.9471 5.9497 6.8285 6.8302 6.9295 6.9333 13.1223 13.1232 15.6709 15.6710 16.3172 16.3184 17.8131 17.8132 k = 0.0321 0.0321 0.3536 ( 1128 PWs) bands (ev): -7.3194 -7.3191 -7.1891 -7.1891 3.8836 3.8841 4.9566 4.9574 5.7113 5.7126 5.9002 5.9024 6.8474 6.8486 6.9185 6.9217 13.0807 13.0815 15.6476 15.6476 16.2995 16.3005 17.8508 17.8509 k = 0.0256 0.0256 0.3536 ( 1124 PWs) bands (ev): -7.3266 -7.3264 -7.1966 -7.1965 3.9051 3.9055 5.0197 5.0205 5.7240 5.7251 5.8547 5.8566 6.8634 6.8643 6.9093 6.9120 13.0465 13.0471 15.6284 15.6284 16.2847 16.2855 17.8828 17.8828 k = 0.0192 0.0192 0.3536 ( 1124 PWs) bands (ev): -7.3322 -7.3320 -7.2024 -7.2024 3.9221 3.9224 5.0750 5.0757 5.7339 5.7347 5.8130 5.8145 6.8762 6.8769 6.9022 6.9042 13.0197 13.0202 15.6133 15.6133 16.2729 16.2736 17.9084 17.9085 k = 0.0128 0.0128 0.3536 ( 1122 PWs) bands (ev): -7.3361 -7.3360 -7.2065 -7.2065 3.9343 3.9346 5.1193 5.1198 5.7408 5.7414 5.7787 5.7797 6.8856 6.8860 6.8971 6.8986 13.0006 13.0008 15.6024 15.6024 16.2645 16.2649 17.9272 17.9272 k = 0.0064 0.0064 0.3536 ( 1120 PWs) bands (ev): -7.3385 -7.3385 -7.2090 -7.2090 3.9418 3.9419 5.1486 5.1489 5.7443 5.7446 5.7563 5.7568 6.8911 6.8912 6.8945 6.8953 12.9890 12.9892 15.5959 15.5959 16.2594 16.2596 17.9385 17.9386 k = 0.0000 0.0000 0.3536 ( 1120 PWs) bands (ev): -7.3393 -7.3393 -7.2098 -7.2098 3.9443 3.9443 5.1590 5.1590 5.7434 5.7434 5.7506 5.7506 6.8922 6.8922 6.8946 6.8946 12.9852 12.9852 15.5937 15.5937 16.2578 16.2578 17.9416 17.9416 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -6.3049 -6.3049 -6.0661 -6.0661 1.6715 1.6715 3.1887 3.1887 4.4201 4.4201 4.4401 4.4401 6.4481 6.4481 7.3231 7.3231 15.0549 15.0549 16.1503 16.1503 17.3211 17.3211 17.8317 17.8317 k = 0.0000 0.5000 0.0091 ( 1108 PWs) bands (ev): -6.3045 -6.3045 -6.0657 -6.0657 1.6669 1.6669 3.1781 3.1781 4.4314 4.4314 4.4457 4.4457 6.4483 6.4483 7.3232 7.3232 15.0539 15.0539 16.1517 16.1517 17.3188 17.3188 17.8168 17.8168 k = 0.0000 0.5000 0.0181 ( 1108 PWs) bands (ev): -6.3035 -6.3035 -6.0646 -6.0646 1.6533 1.6533 3.1475 3.1475 4.4621 4.4621 4.4640 4.4640 6.4489 6.4489 7.3233 7.3233 15.0506 15.0506 16.1559 16.1559 17.3116 17.3116 17.7780 17.7780 k = 0.0000 0.5000 0.0272 ( 1112 PWs) bands (ev): -6.3018 -6.3018 -6.0628 -6.0628 1.6310 1.6310 3.0996 3.0996 4.4892 4.4892 4.5149 4.5149 6.4499 6.4499 7.3236 7.3236 15.0451 15.0451 16.1629 16.1629 17.2999 17.2999 17.7256 17.7256 k = 0.0000 0.5000 0.0363 ( 1114 PWs) bands (ev): -6.2995 -6.2995 -6.0603 -6.0603 1.6007 1.6007 3.0382 3.0382 4.5262 4.5262 4.5807 4.5807 6.4512 6.4512 7.3239 7.3239 15.0373 15.0373 16.1727 16.1727 17.2836 17.2836 17.6672 17.6672 k = 0.0000 0.5000 0.0453 ( 1114 PWs) bands (ev): -6.2965 -6.2965 -6.0571 -6.0571 1.5630 1.5630 2.9668 2.9668 4.5725 4.5725 4.6577 4.6577 6.4530 6.4530 7.3244 7.3244 15.0271 15.0271 16.1852 16.1852 17.2630 17.2630 17.6068 17.6068 k = 0.0000 0.5000 0.0544 ( 1114 PWs) bands (ev): -6.2929 -6.2929 -6.0533 -6.0533 1.5188 1.5188 2.8882 2.8882 4.6270 4.6270 4.7431 4.7431 6.4551 6.4551 7.3249 7.3249 15.0143 15.0143 16.2005 16.2005 17.2384 17.2384 17.5469 17.5469 k = 0.0000 0.5000 0.0635 ( 1112 PWs) bands (ev): -6.2886 -6.2886 -6.0488 -6.0488 1.4690 1.4690 2.8046 2.8046 4.6891 4.6891 4.8347 4.8347 6.4576 6.4576 7.3256 7.3256 14.9988 14.9988 16.2184 16.2184 17.2099 17.2099 17.4891 17.4891 k = 0.0000 0.5000 0.0725 ( 1112 PWs) bands (ev): -6.2838 -6.2838 -6.0436 -6.0436 1.4144 1.4144 2.7178 2.7178 4.7576 4.7576 4.9306 4.9306 6.4605 6.4605 7.3264 7.3264 14.9803 14.9803 16.2388 16.2388 17.1780 17.1780 17.4344 17.4344 k = 0.0000 0.5000 0.0816 ( 1112 PWs) bands (ev): -6.2784 -6.2784 -6.0378 -6.0378 1.3559 1.3559 2.6290 2.6290 4.8318 4.8318 5.0295 5.0295 6.4636 6.4636 7.3272 7.3272 14.9587 14.9587 16.2618 16.2618 17.1429 17.1429 17.3835 17.3835 k = 0.0000 0.5000 0.0907 ( 1116 PWs) bands (ev): -6.2724 -6.2724 -6.0315 -6.0315 1.2943 1.2943 2.5391 2.5391 4.9106 4.9106 5.1304 5.1304 6.4671 6.4671 7.3281 7.3281 14.9340 14.9340 16.2873 16.2873 17.1049 17.1049 17.3369 17.3369 k = 0.0000 0.5000 0.0997 ( 1116 PWs) bands (ev): -6.2660 -6.2660 -6.0246 -6.0246 1.2303 1.2303 2.4491 2.4491 4.9935 4.9935 5.2325 5.2325 6.4709 6.4709 7.3291 7.3291 14.9059 14.9059 16.3150 16.3150 17.0646 17.0646 17.2952 17.2952 k = 0.0000 0.5000 0.1088 ( 1116 PWs) bands (ev): -6.2591 -6.2591 -6.0172 -6.0172 1.1646 1.1646 2.3593 2.3593 5.0796 5.0796 5.3352 5.3352 6.4749 6.4749 7.3301 7.3301 14.8745 14.8745 16.3450 16.3450 17.0222 17.0222 17.2587 17.2587 k = 0.0000 0.5000 0.1179 ( 1134 PWs) bands (ev): -6.2517 -6.2517 -6.0094 -6.0094 1.0976 1.0976 2.2703 2.2703 5.1682 5.1682 5.4378 5.4378 6.4791 6.4791 7.3312 7.3312 14.8397 14.8397 16.3769 16.3769 16.9779 16.9779 17.2273 17.2273 k = 0.0000 0.5000 0.1269 ( 1126 PWs) bands (ev): -6.2439 -6.2439 -6.0011 -6.0011 1.0301 1.0301 2.1826 2.1826 5.2589 5.2589 5.5401 5.5401 6.4836 6.4836 7.3324 7.3324 14.8018 14.8018 16.4108 16.4108 16.9325 16.9325 17.2016 17.2016 k = 0.0000 0.5000 0.1360 ( 1126 PWs) bands (ev): -6.2358 -6.2358 -5.9925 -5.9925 0.9625 0.9625 2.0963 2.0963 5.3509 5.3509 5.6414 5.6414 6.4883 6.4883 7.3336 7.3336 14.7606 14.7606 16.4465 16.4465 16.8860 16.8860 17.1814 17.1814 k = 0.0000 0.5000 0.1450 ( 1126 PWs) bands (ev): -6.2274 -6.2274 -5.9835 -5.9835 0.8951 0.8951 2.0119 2.0119 5.4437 5.4437 5.7416 5.7416 6.4932 6.4932 7.3349 7.3349 14.7166 14.7166 16.4836 16.4836 16.8388 16.8388 17.1667 17.1667 k = 0.0000 0.5000 0.1541 ( 1126 PWs) bands (ev): -6.2187 -6.2187 -5.9743 -5.9743 0.8283 0.8283 1.9295 1.9295 5.5369 5.5369 5.8401 5.8401 6.4981 6.4981 7.3362 7.3362 14.6700 14.6700 16.5219 16.5219 16.7914 16.7914 17.1572 17.1572 k = 0.0000 0.5000 0.1632 ( 1134 PWs) bands (ev): -6.2099 -6.2099 -5.9649 -5.9649 0.7625 0.7625 1.8493 1.8493 5.6298 5.6298 5.9367 5.9367 6.5031 6.5031 7.3374 7.3374 14.6210 14.6210 16.5612 16.5612 16.7439 16.7439 17.1527 17.1527 k = 0.0000 0.5000 0.1722 ( 1134 PWs) bands (ev): -6.2009 -6.2009 -5.9553 -5.9553 0.6981 0.6981 1.7716 1.7716 5.7222 5.7222 6.0312 6.0312 6.5083 6.5083 7.3387 7.3387 14.5701 14.5701 16.6011 16.6011 16.6968 16.6968 17.1529 17.1529 k = 0.0000 0.5000 0.1813 ( 1134 PWs) bands (ev): -6.1918 -6.1918 -5.9456 -5.9456 0.6353 0.6353 1.6966 1.6966 5.8136 5.8136 6.1231 6.1231 6.5135 6.5135 7.3401 7.3401 14.5178 14.5178 16.6413 16.6413 16.6503 16.6503 17.1575 17.1575 k = 0.0000 0.5000 0.1904 ( 1138 PWs) bands (ev): -6.1826 -6.1826 -5.9359 -5.9359 0.5742 0.5742 1.6244 1.6244 5.9035 5.9035 6.2123 6.2123 6.5186 6.5186 7.3414 7.3414 14.4644 14.4644 16.6044 16.6044 16.6815 16.6815 17.1661 17.1661 k = 0.0000 0.5000 0.1994 ( 1138 PWs) bands (ev): -6.1735 -6.1735 -5.9262 -5.9262 0.5154 0.5154 1.5552 1.5552 5.9914 5.9914 6.2984 6.2984 6.5237 6.5237 7.3427 7.3427 14.4104 14.4104 16.5598 16.5598 16.7211 16.7211 17.1782 17.1782 k = 0.0000 0.5000 0.2085 ( 1142 PWs) bands (ev): -6.1645 -6.1645 -5.9166 -5.9166 0.4587 0.4587 1.4891 1.4891 6.0771 6.0771 6.3812 6.3812 6.5288 6.5288 7.3440 7.3440 14.3562 14.3562 16.5166 16.5166 16.7598 16.7598 17.1934 17.1934 k = 0.0000 0.5000 0.2176 ( 1136 PWs) bands (ev): -6.1556 -6.1556 -5.9072 -5.9072 0.4046 0.4046 1.4263 1.4263 6.1602 6.1602 6.4605 6.4605 6.5339 6.5339 7.3453 7.3453 14.3025 14.3025 16.4749 16.4749 16.7971 16.7971 17.2114 17.2114 k = 0.0000 0.5000 0.2266 ( 1136 PWs) bands (ev): -6.1469 -6.1469 -5.8980 -5.8980 0.3531 0.3531 1.3669 1.3669 6.2403 6.2403 6.5339 6.5339 6.5408 6.5408 7.3465 7.3465 14.2495 14.2495 16.4350 16.4350 16.8325 16.8325 17.2314 17.2314 k = 0.0000 0.5000 0.2357 ( 1134 PWs) bands (ev): -6.1385 -6.1385 -5.8891 -5.8891 0.3044 0.3044 1.3111 1.3111 6.3169 6.3169 6.5431 6.5431 6.6078 6.6078 7.3477 7.3477 14.1978 14.1978 16.3970 16.3970 16.8656 16.8656 17.2531 17.2531 k = 0.0000 0.5000 0.2448 ( 1134 PWs) bands (ev): -6.1304 -6.1304 -5.8805 -5.8805 0.2588 0.2588 1.2588 1.2588 6.3896 6.3896 6.5476 6.5476 6.6749 6.6749 7.3489 7.3489 14.1478 14.1478 16.3612 16.3612 16.8961 16.8961 17.2760 17.2760 k = 0.0000 0.5000 0.2538 ( 1134 PWs) bands (ev): -6.1227 -6.1227 -5.8724 -5.8724 0.2162 0.2162 1.2103 1.2103 6.4582 6.4582 6.5520 6.5520 6.7376 6.7376 7.3500 7.3500 14.1000 14.1000 16.3276 16.3276 16.9237 16.9237 17.2995 17.2995 k = 0.0000 0.5000 0.2629 ( 1134 PWs) bands (ev): -6.1155 -6.1155 -5.8647 -5.8647 0.1769 0.1769 1.1657 1.1657 6.5219 6.5219 6.5563 6.5563 6.7956 6.7956 7.3510 7.3510 14.0547 14.0547 16.2965 16.2965 16.9482 16.9482 17.3232 17.3232 k = 0.0000 0.5000 0.2720 ( 1134 PWs) bands (ev): -6.1088 -6.1088 -5.8576 -5.8576 0.1410 0.1410 1.1250 1.1250 6.5586 6.5586 6.5825 6.5825 6.8488 6.8488 7.3520 7.3520 14.0123 14.0123 16.2680 16.2680 16.9696 16.9696 17.3466 17.3466 k = 0.0000 0.5000 0.2810 ( 1134 PWs) bands (ev): -6.1026 -6.1026 -5.8511 -5.8511 0.1086 0.1086 1.0884 1.0884 6.5626 6.5626 6.6359 6.6359 6.8969 6.8969 7.3528 7.3528 13.9733 13.9733 16.2422 16.2422 16.9877 16.9877 17.3691 17.3691 k = 0.0000 0.5000 0.2901 ( 1134 PWs) bands (ev): -6.0970 -6.0970 -5.8452 -5.8452 0.0798 0.0798 1.0558 1.0558 6.5657 6.5657 6.6843 6.6843 6.9397 6.9397 7.3536 7.3536 13.9380 13.9380 16.2191 16.2191 17.0029 17.0029 17.3903 17.3903 k = 0.0000 0.5000 0.2992 ( 1134 PWs) bands (ev): -6.0921 -6.0921 -5.8399 -5.8399 0.0546 0.0546 1.0275 1.0275 6.5684 6.5684 6.7269 6.7269 6.9772 6.9772 7.3543 7.3543 13.9067 13.9067 16.1990 16.1990 17.0152 17.0152 17.4097 17.4097 k = 0.0000 0.5000 0.3082 ( 1136 PWs) bands (ev): -6.0879 -6.0879 -5.8355 -5.8355 0.0332 0.0332 1.0034 1.0034 6.5707 6.5707 6.7635 6.7635 7.0091 7.0091 7.3549 7.3549 13.8797 13.8797 16.1818 16.1818 17.0249 17.0249 17.4269 17.4269 k = 0.0000 0.5000 0.3173 ( 1136 PWs) bands (ev): -6.0843 -6.0843 -5.8317 -5.8317 0.0156 0.0156 0.9836 0.9836 6.5726 6.5726 6.7937 6.7937 7.0353 7.0353 7.3554 7.3554 13.8573 13.8573 16.1676 16.1676 17.0324 17.0324 17.4416 17.4416 k = 0.0000 0.5000 0.3264 ( 1136 PWs) bands (ev): -6.0816 -6.0816 -5.8288 -5.8288 0.0018 0.0018 0.9682 0.9682 6.5741 6.5741 6.8174 6.8174 7.0559 7.0559 7.3558 7.3558 13.8396 13.8396 16.1566 16.1566 17.0379 17.0379 17.4534 17.4534 k = 0.0000 0.5000 0.3354 ( 1136 PWs) bands (ev): -6.0796 -6.0796 -5.8267 -5.8267 -0.0080 -0.0080 0.9571 0.9571 6.5752 6.5752 6.8345 6.8345 7.0706 7.0706 7.3560 7.3560 13.8268 13.8268 16.1486 16.1486 17.0416 17.0416 17.4620 17.4620 k = 0.0000 0.5000 0.3445 ( 1136 PWs) bands (ev): -6.0784 -6.0784 -5.8254 -5.8254 -0.0140 -0.0140 0.9505 0.9505 6.5758 6.5758 6.8448 6.8448 7.0795 7.0795 7.3562 7.3562 13.8191 13.8191 16.1439 16.1439 17.0438 17.0438 17.4673 17.4673 k = 0.0000 0.5000 0.3536 ( 1136 PWs) bands (ev): -6.0780 -6.0780 -5.8250 -5.8250 -0.0159 -0.0159 0.9483 0.9483 6.5761 6.5761 6.8482 6.8482 7.0824 7.0824 7.3563 7.3563 13.8165 13.8165 16.1423 16.1423 17.0445 17.0445 17.4691 17.4691 k = 0.5000 0.5000-0.0000 ( 1112 PWs) bands (ev): -5.0606 -5.0606 -5.0574 -5.0574 0.6546 0.6546 2.6214 2.6214 4.4058 4.4058 5.0665 5.0665 5.0707 5.0707 5.8968 5.8968 11.7102 11.7102 11.7148 11.7148 13.9287 13.9287 19.1933 19.1933 k = 0.5000 0.5000 0.0091 ( 1128 PWs) bands (ev): -5.0604 -5.0604 -5.0573 -5.0573 0.6555 0.6555 2.6224 2.6224 4.4034 4.4034 5.0642 5.0642 5.0684 5.0684 5.8949 5.8949 11.7148 11.7148 11.7195 11.7195 13.9327 13.9327 19.1964 19.1964 k = 0.5000 0.5000 0.0181 ( 1128 PWs) bands (ev): -5.0599 -5.0599 -5.0568 -5.0568 0.6582 0.6582 2.6254 2.6254 4.3964 4.3964 5.0577 5.0577 5.0620 5.0620 5.8893 5.8893 11.7288 11.7288 11.7335 11.7335 13.9448 13.9448 19.2057 19.2057 k = 0.5000 0.5000 0.0272 ( 1128 PWs) bands (ev): -5.0591 -5.0591 -5.0559 -5.0559 0.6629 0.6629 2.6303 2.6303 4.3846 4.3846 5.0471 5.0471 5.0514 5.0514 5.8801 5.8801 11.7520 11.7520 11.7566 11.7566 13.9650 13.9650 19.2213 19.2213 k = 0.5000 0.5000 0.0363 ( 1128 PWs) bands (ev): -5.0579 -5.0579 -5.0548 -5.0548 0.6693 0.6693 2.6373 2.6373 4.3684 4.3684 5.0324 5.0324 5.0368 5.0368 5.8672 5.8672 11.7843 11.7843 11.7889 11.7889 13.9932 13.9932 19.2430 19.2430 k = 0.5000 0.5000 0.0453 ( 1140 PWs) bands (ev): -5.0565 -5.0565 -5.0533 -5.0533 0.6775 0.6775 2.6461 2.6461 4.3475 4.3475 5.0139 5.0139 5.0183 5.0183 5.8506 5.8506 11.8255 11.8255 11.8301 11.8301 14.0291 14.0291 19.2707 19.2707 k = 0.5000 0.5000 0.0544 ( 1132 PWs) bands (ev): -5.0547 -5.0547 -5.0515 -5.0515 0.6877 0.6877 2.6570 2.6570 4.3224 4.3224 4.9917 4.9917 4.9962 4.9962 5.8306 5.8306 11.8754 11.8754 11.8799 11.8799 14.0728 14.0728 19.3044 19.3044 k = 0.5000 0.5000 0.0635 ( 1132 PWs) bands (ev): -5.0526 -5.0526 -5.0494 -5.0494 0.6996 0.6996 2.6699 2.6699 4.2932 4.2932 4.9660 4.9660 4.9705 4.9705 5.8071 5.8071 11.9336 11.9336 11.9381 11.9381 14.1240 14.1240 19.3440 19.3440 k = 0.5000 0.5000 0.0725 ( 1132 PWs) bands (ev): -5.0502 -5.0502 -5.0471 -5.0471 0.7134 0.7134 2.6847 2.6847 4.2599 4.2599 4.9371 4.9371 4.9418 4.9418 5.7803 5.7803 11.9999 11.9999 12.0043 12.0043 14.1825 14.1825 19.3893 19.3893 k = 0.5000 0.5000 0.0816 ( 1128 PWs) bands (ev): -5.0476 -5.0476 -5.0444 -5.0444 0.7289 0.7289 2.7015 2.7015 4.2228 4.2228 4.9054 4.9054 4.9102 4.9102 5.7503 5.7503 12.0739 12.0739 12.0783 12.0783 14.2482 14.2482 19.4401 19.4401 k = 0.5000 0.5000 0.0907 ( 1128 PWs) bands (ev): -5.0447 -5.0447 -5.0415 -5.0415 0.7462 0.7462 2.7202 2.7202 4.1821 4.1821 4.8712 4.8712 4.8761 4.8761 5.7171 5.7171 12.1552 12.1552 12.1596 12.1596 14.3207 14.3207 19.4964 19.4964 k = 0.5000 0.5000 0.0997 ( 1128 PWs) bands (ev): -5.0415 -5.0415 -5.0384 -5.0384 0.7652 0.7652 2.7408 2.7408 4.1381 4.1381 4.8348 4.8348 4.8397 4.8397 5.6810 5.6810 12.2436 12.2436 12.2478 12.2478 14.3998 14.3998 19.5579 19.5579 k = 0.5000 0.5000 0.1088 ( 1128 PWs) bands (ev): -5.0382 -5.0382 -5.0350 -5.0350 0.7860 0.7860 2.7633 2.7633 4.0909 4.0909 4.7965 4.7965 4.8015 4.8015 5.6420 5.6420 12.3385 12.3385 12.3427 12.3427 14.4853 14.4853 19.6243 19.6243 k = 0.5000 0.5000 0.1179 ( 1128 PWs) bands (ev): -5.0346 -5.0346 -5.0315 -5.0315 0.8085 0.8085 2.7877 2.7877 4.0408 4.0408 4.7566 4.7566 4.7618 4.7618 5.6002 5.6002 12.4395 12.4395 12.4436 12.4436 14.5768 14.5768 19.6956 19.6956 k = 0.5000 0.5000 0.1269 ( 1128 PWs) bands (ev): -5.0309 -5.0309 -5.0277 -5.0277 0.8326 0.8326 2.8140 2.8140 3.9880 3.9880 4.7156 4.7156 4.7209 4.7209 5.5559 5.5559 12.5463 12.5463 12.5503 12.5503 14.6741 14.6741 19.7714 19.7714 k = 0.5000 0.5000 0.1360 ( 1128 PWs) bands (ev): -5.0270 -5.0270 -5.0238 -5.0238 0.8584 0.8584 2.8421 2.8421 3.9329 3.9329 4.6736 4.6736 4.6790 4.6790 5.5091 5.5091 12.6584 12.6584 12.6623 12.6623 14.7769 14.7769 19.8516 19.8516 k = 0.5000 0.5000 0.1450 ( 1136 PWs) bands (ev): -5.0230 -5.0230 -5.0198 -5.0198 0.8858 0.8858 2.8720 2.8720 3.8756 3.8756 4.6310 4.6310 4.6365 4.6365 5.4601 5.4601 12.7753 12.7753 12.7792 12.7792 14.8849 14.8849 19.9358 19.9358 k = 0.5000 0.5000 0.1541 ( 1128 PWs) bands (ev): -5.0188 -5.0188 -5.0157 -5.0157 0.9148 0.9148 2.9037 2.9037 3.8166 3.8166 4.5882 4.5882 4.5938 4.5938 5.4090 5.4090 12.8967 12.8967 12.9004 12.9004 14.9978 14.9978 20.0238 20.0238 k = 0.5000 0.5000 0.1632 ( 1128 PWs) bands (ev): -5.0146 -5.0146 -5.0115 -5.0115 0.9452 0.9452 2.9372 2.9372 3.7558 3.7558 4.5454 4.5454 4.5511 4.5511 5.3559 5.3559 13.0221 13.0221 13.0257 13.0257 15.1153 15.1153 20.1154 20.1154 k = 0.5000 0.5000 0.1722 ( 1128 PWs) bands (ev): -5.0104 -5.0104 -5.0072 -5.0072 0.9771 0.9771 2.9724 2.9724 3.6937 3.6937 4.5029 4.5029 4.5087 4.5087 5.3010 5.3010 13.1509 13.1509 13.1544 13.1544 15.2370 15.2370 20.2101 20.2101 k = 0.5000 0.5000 0.1813 ( 1128 PWs) bands (ev): -5.0061 -5.0061 -5.0029 -5.0029 1.0104 1.0104 3.0093 3.0093 3.6305 3.6305 4.4609 4.4609 4.4668 4.4668 5.2445 5.2445 13.2828 13.2828 13.2862 13.2862 15.3627 15.3627 20.3077 20.3077 k = 0.5000 0.5000 0.1904 ( 1128 PWs) bands (ev): -5.0018 -5.0018 -4.9987 -4.9987 1.0449 1.0449 3.0479 3.0479 3.5664 3.5664 4.4197 4.4197 4.4257 4.4257 5.1865 5.1865 13.4172 13.4172 13.4205 13.4205 15.4920 15.4920 20.4080 20.4080 k = 0.5000 0.5000 0.1994 ( 1120 PWs) bands (ev): -4.9976 -4.9976 -4.9944 -4.9944 1.0807 1.0807 3.0881 3.0881 3.5018 3.5018 4.3796 4.3796 4.3856 4.3856 5.1272 5.1272 13.5537 13.5537 13.5568 13.5568 15.6247 15.6247 20.3687 20.3687 k = 0.5000 0.5000 0.2085 ( 1120 PWs) bands (ev): -4.9934 -4.9934 -4.9902 -4.9902 1.1175 1.1175 3.1299 3.1299 3.4369 3.4369 4.3406 4.3406 4.3467 4.3467 5.0667 5.0667 13.6916 13.6916 13.6945 13.6945 15.7603 15.7603 20.2853 20.2853 k = 0.5000 0.5000 0.2176 ( 1120 PWs) bands (ev): -4.9893 -4.9893 -4.9861 -4.9861 1.1553 1.1553 3.1731 3.1731 3.3720 3.3720 4.3031 4.3031 4.3092 4.3092 5.0053 5.0053 13.8302 13.8302 13.8330 13.8330 15.8986 15.8986 20.1965 20.1965 k = 0.5000 0.5000 0.2266 ( 1120 PWs) bands (ev): -4.9853 -4.9853 -4.9821 -4.9821 1.1939 1.1939 3.2179 3.2179 3.3074 3.3074 4.2671 4.2671 4.2734 4.2734 4.9431 4.9431 13.9690 13.9690 13.9716 13.9716 16.0393 16.0393 20.1026 20.1026 k = 0.5000 0.5000 0.2357 ( 1120 PWs) bands (ev): -4.9814 -4.9814 -4.9783 -4.9783 1.2332 1.2332 3.2428 3.2428 3.2645 3.2645 4.2329 4.2329 4.2392 4.2392 4.8801 4.8801 14.1072 14.1072 14.1096 14.1096 16.1818 16.1818 20.0037 20.0037 k = 0.5000 0.5000 0.2448 ( 1120 PWs) bands (ev): -4.9777 -4.9777 -4.9746 -4.9746 1.2729 1.2729 3.1800 3.1800 3.3117 3.3117 4.2007 4.2007 4.2070 4.2070 4.8168 4.8168 14.2440 14.2440 14.2462 14.2462 16.3260 16.3260 19.9001 19.9001 k = 0.5000 0.5000 0.2538 ( 1120 PWs) bands (ev): -4.9742 -4.9742 -4.9711 -4.9711 1.3128 1.3128 3.1181 3.1181 3.3603 3.3603 4.1705 4.1705 4.1769 4.1769 4.7531 4.7531 14.3784 14.3784 14.3804 14.3804 16.4713 16.4713 19.7922 19.7922 k = 0.5000 0.5000 0.2629 ( 1120 PWs) bands (ev): -4.9709 -4.9709 -4.9678 -4.9678 1.3525 1.3525 3.0580 3.0580 3.4102 3.4102 4.1425 4.1425 4.1490 4.1490 4.6893 4.6893 14.5094 14.5094 14.5112 14.5112 16.6172 16.6172 19.6803 19.6803 k = 0.5000 0.5000 0.2720 ( 1112 PWs) bands (ev): -4.9679 -4.9679 -4.9648 -4.9648 1.3918 1.3918 3.0001 3.0001 3.4610 3.4610 4.1169 4.1169 4.1234 4.1234 4.6257 4.6257 14.6358 14.6358 14.6374 14.6374 16.7633 16.7633 19.5650 19.5650 k = 0.5000 0.5000 0.2810 ( 1100 PWs) bands (ev): -4.9651 -4.9651 -4.9620 -4.9620 1.4301 1.4301 2.9448 2.9448 3.5127 3.5127 4.0937 4.0937 4.1003 4.1003 4.5624 4.5624 14.7563 14.7563 14.7578 14.7578 16.9088 16.9088 19.4470 19.4470 k = 0.5000 0.5000 0.2901 ( 1108 PWs) bands (ev): -4.9626 -4.9626 -4.9595 -4.9595 1.4667 1.4667 2.8930 2.8930 3.5647 3.5647 4.0730 4.0730 4.0796 4.0796 4.4998 4.4998 14.8691 14.8691 14.8704 14.8704 17.0527 17.0527 19.3272 19.3272 k = 0.5000 0.5000 0.2992 ( 1108 PWs) bands (ev): -4.9604 -4.9604 -4.9573 -4.9573 1.5013 1.5013 2.8451 2.8451 3.6170 3.6170 4.0548 4.0548 4.0615 4.0615 4.4384 4.4384 14.9726 14.9726 14.9738 14.9738 17.1940 17.1940 19.2067 19.2067 k = 0.5000 0.5000 0.3082 ( 1116 PWs) bands (ev): -4.9585 -4.9585 -4.9554 -4.9554 1.5328 1.5328 2.8022 2.8022 3.6688 3.6688 4.0394 4.0394 4.0460 4.0460 4.3786 4.3786 15.0650 15.0650 15.0660 15.0660 17.3308 17.3308 19.0874 19.0874 k = 0.5000 0.5000 0.3173 ( 1116 PWs) bands (ev): -4.9570 -4.9570 -4.9538 -4.9538 1.5605 1.5605 2.7651 2.7651 3.7193 3.7193 4.0266 4.0266 4.0333 4.0333 4.3217 4.3217 15.1443 15.1443 15.1453 15.1453 17.4605 17.4605 18.9721 18.9721 k = 0.5000 0.5000 0.3264 ( 1120 PWs) bands (ev): -4.9557 -4.9557 -4.9526 -4.9526 1.5835 1.5835 2.7348 2.7348 3.7668 3.7668 4.0166 4.0166 4.0234 4.0234 4.2691 4.2691 15.2085 15.2085 15.2094 15.2094 17.5785 17.5785 18.8652 18.8652 k = 0.5000 0.5000 0.3354 ( 1120 PWs) bands (ev): -4.9548 -4.9548 -4.9517 -4.9517 1.6007 1.6007 2.7124 2.7124 3.8081 3.8081 4.0095 4.0095 4.0163 4.0163 4.2241 4.2241 15.2559 15.2559 15.2568 15.2568 17.6776 17.6776 18.7740 18.7740 k = 0.5000 0.5000 0.3445 ( 1120 PWs) bands (ev): -4.9543 -4.9543 -4.9512 -4.9512 1.6115 1.6115 2.6985 2.6985 3.8380 3.8380 4.0052 4.0052 4.0120 4.0120 4.1921 4.1921 15.2850 15.2850 15.2860 15.2860 17.7463 17.7463 18.7100 18.7100 k = 0.5000 0.5000 0.3536 ( 1120 PWs) bands (ev): -4.9541 -4.9541 -4.9510 -4.9510 1.6151 1.6151 2.6938 2.6938 3.8492 3.8492 4.0038 4.0038 4.0106 4.0106 4.1800 4.1800 15.2948 15.2948 15.2958 15.2958 17.7714 17.7714 18.6864 18.6864 Writing output data file AlBN2.save init_run : 2.94s CPU 13.45s WALL ( 1 calls) electrons : 142.67s CPU 146.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.20s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 142.66s CPU 146.18s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.54s WALL ( 1 calls) newd : 0.14s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 502 calls) cegterg : 124.02s CPU 124.86s WALL ( 835 calls) Called by sum_band: Called by *egterg: h_psi : 56.01s CPU 61.53s WALL ( 13881 calls) s_psi : 4.78s CPU 5.94s WALL ( 13881 calls) g_psi : 0.04s CPU 0.18s WALL ( 12544 calls) cdiaghg : 44.53s CPU 42.62s WALL ( 13046 calls) cegterg:over : 10.85s CPU 8.63s WALL ( 12544 calls) cegterg:upda : 0.25s CPU 1.09s WALL ( 12544 calls) cegterg:last : 0.23s CPU 0.82s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 43.15s CPU 48.98s WALL ( 13881 calls) h_psi:vnl : 12.83s CPU 12.45s WALL ( 13881 calls) add_vuspsi : 1.78s CPU 4.11s WALL ( 13881 calls) General routines calbec : 11.03s CPU 8.21s WALL ( 13881 calls) fft : 0.22s CPU 0.98s WALL ( 19 calls) ffts : 0.05s CPU 0.06s WALL ( 4 calls) fftw : 41.83s CPU 46.87s WALL ( 682360 calls) interpolate : 0.08s CPU 0.09s WALL ( 4 calls) davcio : 0.05s CPU 0.97s WALL ( 1004 calls) Parallel routines fft_scatter : 32.89s CPU 35.73s WALL ( 682383 calls) PWSCF : 2m57.06s CPU 3m59.49s WALL This run was terminated on: 17: 7:52 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=