Program PWSCF v.5.1.1 starts on 30Oct2015 at 14:26:15 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: ./Al3BN4.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 34 18 5 1054 416 69 Max 35 19 6 1059 431 74 Sum 1649 885 277 50685 20197 3407 bravais-lattice index = 14 lattice parameter (alat) = 8.0049 a.u. unit-cell volume = 512.9374 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 8.004879 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for 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) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0034364 k( 3) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0034364 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0034364 k( 5) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0034364 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0034364 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0034364 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0034364 k( 9) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0034364 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0034364 k( 11) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0034364 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0034364 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0034364 k( 14) = ( 0.0000000 0.1710526 -0.0000000), wk = 0.0034364 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0034364 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0034364 k( 17) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0034364 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0034364 k( 19) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0034364 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0034364 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0034364 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0034364 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0034364 k( 24) = ( 0.0000000 0.3026316 -0.0000000), wk = 0.0034364 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0034364 k( 26) = ( 0.0000000 0.3289474 -0.0000000), wk = 0.0034364 k( 27) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0034364 k( 28) = ( 0.0000000 0.3552632 -0.0000000), wk = 0.0034364 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0034364 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0034364 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0034364 k( 32) = ( 0.0000000 0.4078947 -0.0000000), wk = 0.0034364 k( 33) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0034364 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0034364 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0034364 k( 36) = ( 0.0000000 0.4605263 -0.0000000), wk = 0.0034364 k( 37) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0034364 k( 38) = ( 0.0000000 0.4868421 -0.0000000), wk = 0.0034364 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034364 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034364 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0034364 k( 42) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0034364 k( 43) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0034364 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0034364 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0034364 k( 46) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0034364 k( 47) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0034364 k( 48) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0034364 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0034364 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0034364 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0034364 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0034364 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0034364 k( 54) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0034364 k( 55) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0034364 k( 56) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0034364 k( 57) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0034364 k( 58) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0034364 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0034364 k( 60) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0034364 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0034364 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0034364 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0034364 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0034364 k( 65) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0034364 k( 66) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0034364 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0034364 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0034364 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0034364 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0034364 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0034364 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0034364 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034364 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0034364 k( 75) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0034364 k( 76) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0034364 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0034364 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034364 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034364 k( 80) = ( 0.4905660 0.4905660 -0.0000000), wk = 0.0034364 k( 81) = ( 0.4811321 0.4811321 -0.0000000), wk = 0.0034364 k( 82) = ( 0.4716981 0.4716981 -0.0000000), wk = 0.0034364 k( 83) = ( 0.4622641 0.4622641 -0.0000000), wk = 0.0034364 k( 84) = ( 0.4528302 0.4528302 -0.0000000), wk = 0.0034364 k( 85) = ( 0.4433962 0.4433962 -0.0000000), wk = 0.0034364 k( 86) = ( 0.4339623 0.4339623 -0.0000000), wk = 0.0034364 k( 87) = ( 0.4245283 0.4245283 -0.0000000), wk = 0.0034364 k( 88) = ( 0.4150943 0.4150943 -0.0000000), wk = 0.0034364 k( 89) = ( 0.4056604 0.4056604 -0.0000000), wk = 0.0034364 k( 90) = ( 0.3962264 0.3962264 -0.0000000), wk = 0.0034364 k( 91) = ( 0.3867925 0.3867924 -0.0000000), wk = 0.0034364 k( 92) = ( 0.3773585 0.3773585 -0.0000000), wk = 0.0034364 k( 93) = ( 0.3679245 0.3679245 -0.0000000), wk = 0.0034364 k( 94) = ( 0.3584906 0.3584906 -0.0000000), wk = 0.0034364 k( 95) = ( 0.3490566 0.3490566 -0.0000000), wk = 0.0034364 k( 96) = ( 0.3396226 0.3396226 -0.0000000), wk = 0.0034364 k( 97) = ( 0.3301887 0.3301887 -0.0000000), wk = 0.0034364 k( 98) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0034364 k( 99) = ( 0.3113207 0.3113207 -0.0000000), wk = 0.0034364 k( 100) = ( 0.3018868 0.3018868 -0.0000000), wk = 0.0034364 k( 101) = ( 0.2924528 0.2924528 -0.0000000), wk = 0.0034364 k( 102) = ( 0.2830189 0.2830189 -0.0000000), wk = 0.0034364 k( 103) = ( 0.2735849 0.2735849 -0.0000000), wk = 0.0034364 k( 104) = ( 0.2641509 0.2641509 -0.0000000), wk = 0.0034364 k( 105) = ( 0.2547170 0.2547170 -0.0000000), wk = 0.0034364 k( 106) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0034364 k( 107) = ( 0.2358491 0.2358491 -0.0000000), wk = 0.0034364 k( 108) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0034364 k( 109) = ( 0.2169811 0.2169811 -0.0000000), wk = 0.0034364 k( 110) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0034364 k( 111) = ( 0.1981132 0.1981132 -0.0000000), wk = 0.0034364 k( 112) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0034364 k( 113) = ( 0.1792453 0.1792453 -0.0000000), wk = 0.0034364 k( 114) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0034364 k( 115) = ( 0.1603774 0.1603774 -0.0000000), wk = 0.0034364 k( 116) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0034364 k( 117) = ( 0.1415094 0.1415094 -0.0000000), wk = 0.0034364 k( 118) = ( 0.1320755 0.1320755 -0.0000000), wk = 0.0034364 k( 119) = ( 0.1226415 0.1226415 -0.0000000), wk = 0.0034364 k( 120) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0034364 k( 121) = ( 0.1037736 0.1037736 -0.0000000), wk = 0.0034364 k( 122) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0034364 k( 123) = ( 0.0849057 0.0849057 -0.0000000), wk = 0.0034364 k( 124) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0034364 k( 125) = ( 0.0660377 0.0660377 -0.0000000), wk = 0.0034364 k( 126) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0034364 k( 127) = ( 0.0471698 0.0471698 -0.0000000), wk = 0.0034364 k( 128) = ( 0.0377359 0.0377358 -0.0000000), wk = 0.0034364 k( 129) = ( 0.0283019 0.0283019 -0.0000000), wk = 0.0034364 k( 130) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0034364 k( 131) = ( 0.0094340 0.0094340 -0.0000000), wk = 0.0034364 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 134) = ( 0.0076923 0.0076923 0.0076923), wk = 0.0034364 k( 135) = ( 0.0153846 0.0153846 0.0153846), wk = 0.0034364 k( 136) = ( 0.0230769 0.0230769 0.0230769), wk = 0.0034364 k( 137) = ( 0.0307692 0.0307692 0.0307692), wk = 0.0034364 k( 138) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0034364 k( 139) = ( 0.0461539 0.0461538 0.0461538), wk = 0.0034364 k( 140) = ( 0.0538462 0.0538461 0.0538461), wk = 0.0034364 k( 141) = ( 0.0615385 0.0615385 0.0615385), wk = 0.0034364 k( 142) = ( 0.0692308 0.0692308 0.0692308), wk = 0.0034364 k( 143) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0034364 k( 144) = ( 0.0846154 0.0846154 0.0846154), wk = 0.0034364 k( 145) = ( 0.0923077 0.0923077 0.0923077), wk = 0.0034364 k( 146) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034364 k( 147) = ( 0.1076923 0.1076923 0.1076923), wk = 0.0034364 k( 148) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0034364 k( 149) = ( 0.1230769 0.1230769 0.1230769), wk = 0.0034364 k( 150) = ( 0.1307692 0.1307692 0.1307692), wk = 0.0034364 k( 151) = ( 0.1384615 0.1384615 0.1384615), wk = 0.0034364 k( 152) = ( 0.1461539 0.1461538 0.1461538), wk = 0.0034364 k( 153) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0034364 k( 154) = ( 0.1615385 0.1615385 0.1615385), wk = 0.0034364 k( 155) = ( 0.1692308 0.1692308 0.1692308), wk = 0.0034364 k( 156) = ( 0.1769231 0.1769231 0.1769231), wk = 0.0034364 k( 157) = ( 0.1846154 0.1846154 0.1846154), wk = 0.0034364 k( 158) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0034364 k( 159) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034364 k( 160) = ( 0.2076923 0.2076923 0.2076923), wk = 0.0034364 k( 161) = ( 0.2153846 0.2153846 0.2153846), wk = 0.0034364 k( 162) = ( 0.2230769 0.2230769 0.2230769), wk = 0.0034364 k( 163) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0034364 k( 164) = ( 0.2384615 0.2384615 0.2384615), wk = 0.0034364 k( 165) = ( 0.2461539 0.2461538 0.2461538), wk = 0.0034364 k( 166) = ( 0.2538461 0.2538461 0.2538461), wk = 0.0034364 k( 167) = ( 0.2615385 0.2615385 0.2615385), wk = 0.0034364 k( 168) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0034364 k( 169) = ( 0.2769231 0.2769231 0.2769231), wk = 0.0034364 k( 170) = ( 0.2846154 0.2846154 0.2846154), wk = 0.0034364 k( 171) = ( 0.2923077 0.2923077 0.2923077), wk = 0.0034364 k( 172) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034364 k( 173) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0034364 k( 174) = ( 0.3153846 0.3153846 0.3153846), wk = 0.0034364 k( 175) = ( 0.3230769 0.3230769 0.3230769), wk = 0.0034364 k( 176) = ( 0.3307692 0.3307692 0.3307692), wk = 0.0034364 k( 177) = ( 0.3384615 0.3384615 0.3384615), wk = 0.0034364 k( 178) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0034364 k( 179) = ( 0.3538462 0.3538461 0.3538461), wk = 0.0034364 k( 180) = ( 0.3615385 0.3615385 0.3615385), wk = 0.0034364 k( 181) = ( 0.3692308 0.3692308 0.3692308), wk = 0.0034364 k( 182) = ( 0.3769231 0.3769231 0.3769231), wk = 0.0034364 k( 183) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0034364 k( 184) = ( 0.3923077 0.3923077 0.3923077), wk = 0.0034364 k( 185) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034364 k( 186) = ( 0.4076923 0.4076923 0.4076923), wk = 0.0034364 k( 187) = ( 0.4153846 0.4153846 0.4153846), wk = 0.0034364 k( 188) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0034364 k( 189) = ( 0.4307692 0.4307692 0.4307692), wk = 0.0034364 k( 190) = ( 0.4384615 0.4384615 0.4384615), wk = 0.0034364 k( 191) = ( 0.4461539 0.4461538 0.4461538), wk = 0.0034364 k( 192) = ( 0.4538462 0.4538461 0.4538461), wk = 0.0034364 k( 193) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0034364 k( 194) = ( 0.4692308 0.4692308 0.4692308), wk = 0.0034364 k( 195) = ( 0.4769231 0.4769231 0.4769231), wk = 0.0034364 k( 196) = ( 0.4846154 0.4846154 0.4846154), wk = 0.0034364 k( 197) = ( 0.4923077 0.4923077 0.4923077), wk = 0.0034364 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 k( 200) = ( 0.4905660 0.5000000 0.4905660), wk = 0.0034364 k( 201) = ( 0.4811321 0.5000000 0.4811321), wk = 0.0034364 k( 202) = ( 0.4716981 0.5000000 0.4716981), wk = 0.0034364 k( 203) = ( 0.4622641 0.5000000 0.4622641), wk = 0.0034364 k( 204) = ( 0.4528302 0.5000000 0.4528302), wk = 0.0034364 k( 205) = ( 0.4433962 0.5000000 0.4433962), wk = 0.0034364 k( 206) = ( 0.4339623 0.5000000 0.4339623), wk = 0.0034364 k( 207) = ( 0.4245283 0.5000000 0.4245283), wk = 0.0034364 k( 208) = ( 0.4150943 0.5000000 0.4150943), wk = 0.0034364 k( 209) = ( 0.4056604 0.5000000 0.4056604), wk = 0.0034364 k( 210) = ( 0.3962264 0.5000000 0.3962264), wk = 0.0034364 k( 211) = ( 0.3867925 0.5000000 0.3867924), wk = 0.0034364 k( 212) = ( 0.3773585 0.5000000 0.3773585), wk = 0.0034364 k( 213) = ( 0.3679245 0.5000000 0.3679245), wk = 0.0034364 k( 214) = ( 0.3584906 0.5000000 0.3584906), wk = 0.0034364 k( 215) = ( 0.3490566 0.5000000 0.3490566), wk = 0.0034364 k( 216) = ( 0.3396226 0.5000000 0.3396226), wk = 0.0034364 k( 217) = ( 0.3301887 0.5000000 0.3301887), wk = 0.0034364 k( 218) = ( 0.3207547 0.5000000 0.3207547), wk = 0.0034364 k( 219) = ( 0.3113207 0.5000000 0.3113207), wk = 0.0034364 k( 220) = ( 0.3018868 0.5000000 0.3018868), wk = 0.0034364 k( 221) = ( 0.2924528 0.5000000 0.2924528), wk = 0.0034364 k( 222) = ( 0.2830189 0.5000000 0.2830189), wk = 0.0034364 k( 223) = ( 0.2735849 0.5000000 0.2735849), wk = 0.0034364 k( 224) = ( 0.2641509 0.5000000 0.2641509), wk = 0.0034364 k( 225) = ( 0.2547170 0.5000000 0.2547170), wk = 0.0034364 k( 226) = ( 0.2452830 0.5000000 0.2452830), wk = 0.0034364 k( 227) = ( 0.2358491 0.5000000 0.2358491), wk = 0.0034364 k( 228) = ( 0.2264151 0.5000000 0.2264151), wk = 0.0034364 k( 229) = ( 0.2169811 0.5000000 0.2169811), wk = 0.0034364 k( 230) = ( 0.2075472 0.5000000 0.2075472), wk = 0.0034364 k( 231) = ( 0.1981132 0.5000000 0.1981132), wk = 0.0034364 k( 232) = ( 0.1886792 0.5000000 0.1886792), wk = 0.0034364 k( 233) = ( 0.1792453 0.5000000 0.1792453), wk = 0.0034364 k( 234) = ( 0.1698113 0.5000000 0.1698113), wk = 0.0034364 k( 235) = ( 0.1603774 0.5000000 0.1603774), wk = 0.0034364 k( 236) = ( 0.1509434 0.5000000 0.1509434), wk = 0.0034364 k( 237) = ( 0.1415094 0.5000000 0.1415094), wk = 0.0034364 k( 238) = ( 0.1320755 0.5000000 0.1320755), wk = 0.0034364 k( 239) = ( 0.1226415 0.5000000 0.1226415), wk = 0.0034364 k( 240) = ( 0.1132076 0.5000000 0.1132075), wk = 0.0034364 k( 241) = ( 0.1037736 0.5000000 0.1037736), wk = 0.0034364 k( 242) = ( 0.0943396 0.5000000 0.0943396), wk = 0.0034364 k( 243) = ( 0.0849057 0.5000000 0.0849057), wk = 0.0034364 k( 244) = ( 0.0754717 0.5000000 0.0754717), wk = 0.0034364 k( 245) = ( 0.0660377 0.5000000 0.0660377), wk = 0.0034364 k( 246) = ( 0.0566038 0.5000000 0.0566038), wk = 0.0034364 k( 247) = ( 0.0471698 0.5000000 0.0471698), wk = 0.0034364 k( 248) = ( 0.0377359 0.5000000 0.0377358), wk = 0.0034364 k( 249) = ( 0.0283019 0.5000000 0.0283019), wk = 0.0034364 k( 250) = ( 0.0188679 0.5000000 0.0188679), wk = 0.0034364 k( 251) = ( 0.0094340 0.5000000 0.0094340), wk = 0.0034364 k( 252) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034364 k( 253) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034364 k( 254) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034364 k( 255) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034364 k( 256) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034364 k( 257) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034364 k( 258) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034364 k( 259) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034364 k( 260) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034364 k( 261) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034364 k( 262) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034364 k( 263) = ( 0.5000000 0.5000000 0.1315789), wk = 0.0034364 k( 264) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034364 k( 265) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034364 k( 266) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034364 k( 267) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034364 k( 268) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034364 k( 269) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034364 k( 270) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034364 k( 271) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034364 k( 272) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034364 k( 273) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034364 k( 274) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034364 k( 275) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034364 k( 276) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034364 k( 277) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034364 k( 278) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034364 k( 279) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034364 k( 280) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034364 k( 281) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0034364 k( 282) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034364 k( 283) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034364 k( 284) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034364 k( 285) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034364 k( 286) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034364 k( 287) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034364 k( 288) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034364 k( 289) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034364 k( 290) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034364 k( 291) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 2) = ( 0.0000000 0.0131579 0.0000000), wk = 0.0034364 k( 3) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0034364 k( 4) = ( 0.0000000 0.0394737 0.0000000), wk = 0.0034364 k( 5) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0034364 k( 6) = ( 0.0000000 0.0657895 0.0000000), wk = 0.0034364 k( 7) = ( 0.0000000 0.0789474 0.0000000), wk = 0.0034364 k( 8) = ( 0.0000000 0.0921053 0.0000000), wk = 0.0034364 k( 9) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0034364 k( 10) = ( 0.0000000 0.1184210 0.0000000), wk = 0.0034364 k( 11) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0034364 k( 12) = ( 0.0000000 0.1447368 0.0000000), wk = 0.0034364 k( 13) = ( 0.0000000 0.1578947 0.0000000), wk = 0.0034364 k( 14) = ( 0.0000000 0.1710526 0.0000000), wk = 0.0034364 k( 15) = ( 0.0000000 0.1842105 0.0000000), wk = 0.0034364 k( 16) = ( 0.0000000 0.1973684 0.0000000), wk = 0.0034364 k( 17) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0034364 k( 18) = ( 0.0000000 0.2236842 0.0000000), wk = 0.0034364 k( 19) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0034364 k( 20) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034364 k( 21) = ( 0.0000000 0.2631579 0.0000000), wk = 0.0034364 k( 22) = ( 0.0000000 0.2763158 0.0000000), wk = 0.0034364 k( 23) = ( 0.0000000 0.2894737 0.0000000), wk = 0.0034364 k( 24) = ( 0.0000000 0.3026316 0.0000000), wk = 0.0034364 k( 25) = ( 0.0000000 0.3157895 0.0000000), wk = 0.0034364 k( 26) = ( 0.0000000 0.3289474 0.0000000), wk = 0.0034364 k( 27) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0034364 k( 28) = ( 0.0000000 0.3552632 0.0000000), wk = 0.0034364 k( 29) = ( 0.0000000 0.3684211 0.0000000), wk = 0.0034364 k( 30) = ( 0.0000000 0.3815789 0.0000000), wk = 0.0034364 k( 31) = ( 0.0000000 0.3947368 0.0000000), wk = 0.0034364 k( 32) = ( 0.0000000 0.4078947 0.0000000), wk = 0.0034364 k( 33) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0034364 k( 34) = ( 0.0000000 0.4342105 0.0000000), wk = 0.0034364 k( 35) = ( 0.0000000 0.4473684 0.0000000), wk = 0.0034364 k( 36) = ( 0.0000000 0.4605263 0.0000000), wk = 0.0034364 k( 37) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0034364 k( 38) = ( 0.0000000 0.4868421 0.0000000), wk = 0.0034364 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034364 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034364 k( 41) = ( 0.0131579 0.5000000 0.0000000), wk = 0.0034364 k( 42) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0034364 k( 43) = ( 0.0394737 0.5000000 0.0000000), wk = 0.0034364 k( 44) = ( 0.0526316 0.5000000 0.0000000), wk = 0.0034364 k( 45) = ( 0.0657895 0.5000000 0.0000000), wk = 0.0034364 k( 46) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0034364 k( 47) = ( 0.0921053 0.5000000 0.0000000), wk = 0.0034364 k( 48) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0034364 k( 49) = ( 0.1184210 0.5000000 0.0000000), wk = 0.0034364 k( 50) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0034364 k( 51) = ( 0.1447368 0.5000000 0.0000000), wk = 0.0034364 k( 52) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0034364 k( 53) = ( 0.1710526 0.5000000 0.0000000), wk = 0.0034364 k( 54) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0034364 k( 55) = ( 0.1973684 0.5000000 0.0000000), wk = 0.0034364 k( 56) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0034364 k( 57) = ( 0.2236842 0.5000000 0.0000000), wk = 0.0034364 k( 58) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0034364 k( 59) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0034364 k( 60) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0034364 k( 61) = ( 0.2763158 0.5000000 0.0000000), wk = 0.0034364 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0034364 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0034364 k( 64) = ( 0.3157895 0.5000000 0.0000000), wk = 0.0034364 k( 65) = ( 0.3289474 0.5000000 0.0000000), wk = 0.0034364 k( 66) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0034364 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0034364 k( 68) = ( 0.3684211 0.5000000 0.0000000), wk = 0.0034364 k( 69) = ( 0.3815789 0.5000000 0.0000000), wk = 0.0034364 k( 70) = ( 0.3947368 0.5000000 0.0000000), wk = 0.0034364 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0034364 k( 72) = ( 0.4210526 0.5000000 0.0000000), wk = 0.0034364 k( 73) = ( 0.4342105 0.5000000 0.0000000), wk = 0.0034364 k( 74) = ( 0.4473684 0.5000000 0.0000000), wk = 0.0034364 k( 75) = ( 0.4605263 0.5000000 0.0000000), wk = 0.0034364 k( 76) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0034364 k( 77) = ( 0.4868421 0.5000000 0.0000000), wk = 0.0034364 k( 78) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034364 k( 79) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034364 k( 80) = ( 0.4905660 0.4905660 0.0000000), wk = 0.0034364 k( 81) = ( 0.4811321 0.4811321 0.0000000), wk = 0.0034364 k( 82) = ( 0.4716981 0.4716981 0.0000000), wk = 0.0034364 k( 83) = ( 0.4622641 0.4622641 0.0000000), wk = 0.0034364 k( 84) = ( 0.4528302 0.4528302 0.0000000), wk = 0.0034364 k( 85) = ( 0.4433962 0.4433962 0.0000000), wk = 0.0034364 k( 86) = ( 0.4339623 0.4339623 0.0000000), wk = 0.0034364 k( 87) = ( 0.4245283 0.4245283 0.0000000), wk = 0.0034364 k( 88) = ( 0.4150943 0.4150943 -0.0000000), wk = 0.0034364 k( 89) = ( 0.4056604 0.4056604 0.0000000), wk = 0.0034364 k( 90) = ( 0.3962264 0.3962264 0.0000000), wk = 0.0034364 k( 91) = ( 0.3867925 0.3867925 0.0000000), wk = 0.0034364 k( 92) = ( 0.3773585 0.3773585 0.0000000), wk = 0.0034364 k( 93) = ( 0.3679245 0.3679245 0.0000000), wk = 0.0034364 k( 94) = ( 0.3584906 0.3584906 0.0000000), wk = 0.0034364 k( 95) = ( 0.3490566 0.3490566 0.0000000), wk = 0.0034364 k( 96) = ( 0.3396226 0.3396226 0.0000000), wk = 0.0034364 k( 97) = ( 0.3301887 0.3301887 0.0000000), wk = 0.0034364 k( 98) = ( 0.3207547 0.3207547 0.0000000), wk = 0.0034364 k( 99) = ( 0.3113207 0.3113207 0.0000000), wk = 0.0034364 k( 100) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0034364 k( 101) = ( 0.2924528 0.2924528 -0.0000000), wk = 0.0034364 k( 102) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0034364 k( 103) = ( 0.2735849 0.2735849 0.0000000), wk = 0.0034364 k( 104) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0034364 k( 105) = ( 0.2547170 0.2547170 0.0000000), wk = 0.0034364 k( 106) = ( 0.2452830 0.2452830 0.0000000), wk = 0.0034364 k( 107) = ( 0.2358491 0.2358491 0.0000000), wk = 0.0034364 k( 108) = ( 0.2264151 0.2264151 0.0000000), wk = 0.0034364 k( 109) = ( 0.2169811 0.2169811 0.0000000), wk = 0.0034364 k( 110) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0034364 k( 111) = ( 0.1981132 0.1981132 0.0000000), wk = 0.0034364 k( 112) = ( 0.1886792 0.1886792 0.0000000), wk = 0.0034364 k( 113) = ( 0.1792453 0.1792453 0.0000000), wk = 0.0034364 k( 114) = ( 0.1698113 0.1698113 0.0000000), wk = 0.0034364 k( 115) = ( 0.1603774 0.1603774 0.0000000), wk = 0.0034364 k( 116) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0034364 k( 117) = ( 0.1415094 0.1415094 0.0000000), wk = 0.0034364 k( 118) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0034364 k( 119) = ( 0.1226415 0.1226415 0.0000000), wk = 0.0034364 k( 120) = ( 0.1132076 0.1132076 -0.0000000), wk = 0.0034364 k( 121) = ( 0.1037736 0.1037736 0.0000000), wk = 0.0034364 k( 122) = ( 0.0943396 0.0943396 0.0000000), wk = 0.0034364 k( 123) = ( 0.0849057 0.0849057 0.0000000), wk = 0.0034364 k( 124) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0034364 k( 125) = ( 0.0660377 0.0660377 0.0000000), wk = 0.0034364 k( 126) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0034364 k( 127) = ( 0.0471698 0.0471698 0.0000000), wk = 0.0034364 k( 128) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0034364 k( 129) = ( 0.0283019 0.0283019 0.0000000), wk = 0.0034364 k( 130) = ( 0.0188679 0.0188679 0.0000000), wk = 0.0034364 k( 131) = ( 0.0094340 0.0094340 0.0000000), wk = 0.0034364 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034364 k( 134) = ( 0.0076923 0.0076923 0.0076923), wk = 0.0034364 k( 135) = ( 0.0153846 0.0153846 0.0153846), wk = 0.0034364 k( 136) = ( 0.0230769 0.0230769 0.0230769), wk = 0.0034364 k( 137) = ( 0.0307692 0.0307692 0.0307692), wk = 0.0034364 k( 138) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0034364 k( 139) = ( 0.0461539 0.0461539 0.0461539), wk = 0.0034364 k( 140) = ( 0.0538462 0.0538462 0.0538462), wk = 0.0034364 k( 141) = ( 0.0615385 0.0615385 0.0615385), wk = 0.0034364 k( 142) = ( 0.0692308 0.0692308 0.0692308), wk = 0.0034364 k( 143) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0034364 k( 144) = ( 0.0846154 0.0846154 0.0846154), wk = 0.0034364 k( 145) = ( 0.0923077 0.0923077 0.0923077), wk = 0.0034364 k( 146) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0034364 k( 147) = ( 0.1076923 0.1076923 0.1076923), wk = 0.0034364 k( 148) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0034364 k( 149) = ( 0.1230769 0.1230769 0.1230769), wk = 0.0034364 k( 150) = ( 0.1307692 0.1307692 0.1307692), wk = 0.0034364 k( 151) = ( 0.1384615 0.1384615 0.1384615), wk = 0.0034364 k( 152) = ( 0.1461539 0.1461539 0.1461539), wk = 0.0034364 k( 153) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0034364 k( 154) = ( 0.1615385 0.1615385 0.1615385), wk = 0.0034364 k( 155) = ( 0.1692308 0.1692308 0.1692308), wk = 0.0034364 k( 156) = ( 0.1769231 0.1769231 0.1769231), wk = 0.0034364 k( 157) = ( 0.1846154 0.1846154 0.1846154), wk = 0.0034364 k( 158) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0034364 k( 159) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0034364 k( 160) = ( 0.2076923 0.2076923 0.2076923), wk = 0.0034364 k( 161) = ( 0.2153846 0.2153846 0.2153846), wk = 0.0034364 k( 162) = ( 0.2230769 0.2230769 0.2230769), wk = 0.0034364 k( 163) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0034364 k( 164) = ( 0.2384615 0.2384615 0.2384615), wk = 0.0034364 k( 165) = ( 0.2461539 0.2461539 0.2461539), wk = 0.0034364 k( 166) = ( 0.2538461 0.2538461 0.2538461), wk = 0.0034364 k( 167) = ( 0.2615385 0.2615385 0.2615385), wk = 0.0034364 k( 168) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0034364 k( 169) = ( 0.2769231 0.2769231 0.2769231), wk = 0.0034364 k( 170) = ( 0.2846154 0.2846154 0.2846154), wk = 0.0034364 k( 171) = ( 0.2923077 0.2923077 0.2923077), wk = 0.0034364 k( 172) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0034364 k( 173) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0034364 k( 174) = ( 0.3153846 0.3153846 0.3153846), wk = 0.0034364 k( 175) = ( 0.3230769 0.3230769 0.3230769), wk = 0.0034364 k( 176) = ( 0.3307692 0.3307692 0.3307692), wk = 0.0034364 k( 177) = ( 0.3384615 0.3384615 0.3384615), wk = 0.0034364 k( 178) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0034364 k( 179) = ( 0.3538462 0.3538462 0.3538462), wk = 0.0034364 k( 180) = ( 0.3615385 0.3615385 0.3615385), wk = 0.0034364 k( 181) = ( 0.3692308 0.3692308 0.3692308), wk = 0.0034364 k( 182) = ( 0.3769231 0.3769231 0.3769231), wk = 0.0034364 k( 183) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0034364 k( 184) = ( 0.3923077 0.3923077 0.3923077), wk = 0.0034364 k( 185) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0034364 k( 186) = ( 0.4076923 0.4076923 0.4076923), wk = 0.0034364 k( 187) = ( 0.4153846 0.4153846 0.4153846), wk = 0.0034364 k( 188) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0034364 k( 189) = ( 0.4307692 0.4307692 0.4307692), wk = 0.0034364 k( 190) = ( 0.4384615 0.4384615 0.4384615), wk = 0.0034364 k( 191) = ( 0.4461539 0.4461539 0.4461539), wk = 0.0034364 k( 192) = ( 0.4538462 0.4538462 0.4538462), wk = 0.0034364 k( 193) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0034364 k( 194) = ( 0.4692308 0.4692308 0.4692308), wk = 0.0034364 k( 195) = ( 0.4769231 0.4769231 0.4769231), wk = 0.0034364 k( 196) = ( 0.4846154 0.4846154 0.4846154), wk = 0.0034364 k( 197) = ( 0.4923077 0.4923077 0.4923077), wk = 0.0034364 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 k( 200) = ( 0.4905660 0.5000000 0.4905660), wk = 0.0034364 k( 201) = ( 0.4811321 0.5000000 0.4811321), wk = 0.0034364 k( 202) = ( 0.4716981 0.5000000 0.4716981), wk = 0.0034364 k( 203) = ( 0.4622641 0.5000000 0.4622641), wk = 0.0034364 k( 204) = ( 0.4528302 0.5000000 0.4528302), wk = 0.0034364 k( 205) = ( 0.4433962 0.5000000 0.4433962), wk = 0.0034364 k( 206) = ( 0.4339623 0.5000000 0.4339623), wk = 0.0034364 k( 207) = ( 0.4245283 0.5000000 0.4245283), wk = 0.0034364 k( 208) = ( 0.4150943 0.5000000 0.4150943), wk = 0.0034364 k( 209) = ( 0.4056604 0.5000000 0.4056604), wk = 0.0034364 k( 210) = ( 0.3962264 0.5000000 0.3962264), wk = 0.0034364 k( 211) = ( 0.3867925 0.5000000 0.3867925), wk = 0.0034364 k( 212) = ( 0.3773585 0.5000000 0.3773585), wk = 0.0034364 k( 213) = ( 0.3679245 0.5000000 0.3679245), wk = 0.0034364 k( 214) = ( 0.3584906 0.5000000 0.3584906), wk = 0.0034364 k( 215) = ( 0.3490566 0.5000000 0.3490566), wk = 0.0034364 k( 216) = ( 0.3396226 0.5000000 0.3396226), wk = 0.0034364 k( 217) = ( 0.3301887 0.5000000 0.3301887), wk = 0.0034364 k( 218) = ( 0.3207547 0.5000000 0.3207547), wk = 0.0034364 k( 219) = ( 0.3113207 0.5000000 0.3113207), wk = 0.0034364 k( 220) = ( 0.3018868 0.5000000 0.3018868), wk = 0.0034364 k( 221) = ( 0.2924528 0.5000000 0.2924528), wk = 0.0034364 k( 222) = ( 0.2830189 0.5000000 0.2830189), wk = 0.0034364 k( 223) = ( 0.2735849 0.5000000 0.2735849), wk = 0.0034364 k( 224) = ( 0.2641509 0.5000000 0.2641509), wk = 0.0034364 k( 225) = ( 0.2547170 0.5000000 0.2547170), wk = 0.0034364 k( 226) = ( 0.2452830 0.5000000 0.2452830), wk = 0.0034364 k( 227) = ( 0.2358491 0.5000000 0.2358491), wk = 0.0034364 k( 228) = ( 0.2264151 0.5000000 0.2264151), wk = 0.0034364 k( 229) = ( 0.2169811 0.5000000 0.2169811), wk = 0.0034364 k( 230) = ( 0.2075472 0.5000000 0.2075472), wk = 0.0034364 k( 231) = ( 0.1981132 0.5000000 0.1981132), wk = 0.0034364 k( 232) = ( 0.1886792 0.5000000 0.1886792), wk = 0.0034364 k( 233) = ( 0.1792453 0.5000000 0.1792453), wk = 0.0034364 k( 234) = ( 0.1698113 0.5000000 0.1698113), wk = 0.0034364 k( 235) = ( 0.1603774 0.5000000 0.1603774), wk = 0.0034364 k( 236) = ( 0.1509434 0.5000000 0.1509434), wk = 0.0034364 k( 237) = ( 0.1415094 0.5000000 0.1415094), wk = 0.0034364 k( 238) = ( 0.1320755 0.5000000 0.1320755), wk = 0.0034364 k( 239) = ( 0.1226415 0.5000000 0.1226415), wk = 0.0034364 k( 240) = ( 0.1132076 0.5000000 0.1132076), wk = 0.0034364 k( 241) = ( 0.1037736 0.5000000 0.1037736), wk = 0.0034364 k( 242) = ( 0.0943396 0.5000000 0.0943396), wk = 0.0034364 k( 243) = ( 0.0849057 0.5000000 0.0849057), wk = 0.0034364 k( 244) = ( 0.0754717 0.5000000 0.0754717), wk = 0.0034364 k( 245) = ( 0.0660377 0.5000000 0.0660377), wk = 0.0034364 k( 246) = ( 0.0566038 0.5000000 0.0566038), wk = 0.0034364 k( 247) = ( 0.0471698 0.5000000 0.0471698), wk = 0.0034364 k( 248) = ( 0.0377359 0.5000000 0.0377359), wk = 0.0034364 k( 249) = ( 0.0283019 0.5000000 0.0283019), wk = 0.0034364 k( 250) = ( 0.0188679 0.5000000 0.0188679), wk = 0.0034364 k( 251) = ( 0.0094340 0.5000000 0.0094340), wk = 0.0034364 k( 252) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034364 k( 253) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034364 k( 254) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034364 k( 255) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034364 k( 256) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034364 k( 257) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034364 k( 258) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034364 k( 259) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034364 k( 260) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034364 k( 261) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034364 k( 262) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034364 k( 263) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0034364 k( 264) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034364 k( 265) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034364 k( 266) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034364 k( 267) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034364 k( 268) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034364 k( 269) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034364 k( 270) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034364 k( 271) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034364 k( 272) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034364 k( 273) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034364 k( 274) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034364 k( 275) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034364 k( 276) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034364 k( 277) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034364 k( 278) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034364 k( 279) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034364 k( 280) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034364 k( 281) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0034364 k( 282) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034364 k( 283) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034364 k( 284) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034364 k( 285) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034364 k( 286) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034364 k( 287) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034364 k( 288) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034364 k( 289) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034364 k( 290) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034364 k( 291) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034364 Dense grid: 50685 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20197 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 114, 40) NL pseudopotentials 0.15 Mb ( 57, 172) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 1059) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 114, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.21 Mb ( 172, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Al3BN4.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.7 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 42.1 secs Computing kpt #: 4 total cpu time spent up to now is 42.8 secs Computing kpt #: 5 total cpu time spent up to now is 43.5 secs Computing kpt #: 6 total cpu time spent up to now is 44.2 secs Computing kpt #: 7 total cpu time spent up to now is 44.9 secs Computing kpt #: 8 total cpu time spent up to now is 45.6 secs Computing kpt #: 9 total cpu time spent up to now is 46.2 secs Computing kpt #: 10 total cpu time spent up to now is 46.9 secs Computing kpt #: 11 total cpu time spent up to now is 47.6 secs Computing kpt #: 12 total cpu time spent up to now is 48.4 secs Computing kpt #: 13 total cpu time spent up to now is 49.1 secs Computing kpt #: 14 total cpu time spent up to now is 49.9 secs Computing kpt #: 15 total cpu time spent up to now is 50.6 secs Computing kpt #: 16 total cpu time spent up to now is 51.4 secs Computing kpt #: 17 total cpu time spent up to now is 52.1 secs Computing kpt #: 18 total cpu time spent up to now is 52.8 secs Computing kpt #: 19 total cpu time spent up to now is 53.5 secs Computing kpt #: 20 total cpu time spent up to now is 54.2 secs Computing kpt #: 21 total cpu time spent up to now is 55.0 secs Computing kpt #: 22 total cpu time spent up to now is 55.7 secs Computing kpt #: 23 total cpu time spent up to now is 56.4 secs Computing kpt #: 24 total cpu time spent up to now is 57.1 secs Computing kpt #: 25 total cpu time spent up to now is 57.8 secs Computing kpt #: 26 total cpu time spent up to now is 58.5 secs Computing kpt #: 27 total cpu time spent up to now is 59.2 secs Computing kpt #: 28 total cpu time spent up to now is 59.9 secs Computing kpt #: 29 total cpu time spent up to now is 60.6 secs Computing kpt #: 30 total cpu time spent up to now is 61.3 secs Computing kpt #: 31 total cpu time spent up to now is 62.2 secs Computing kpt #: 32 total cpu time spent up to now is 63.0 secs Computing kpt #: 33 total cpu time spent up to now is 63.8 secs Computing kpt #: 34 total cpu time spent up to now is 64.6 secs Computing kpt #: 35 total cpu time spent up to now is 65.4 secs Computing kpt #: 36 total cpu time spent up to now is 66.4 secs Computing kpt #: 37 total cpu time spent up to now is 67.3 secs Computing kpt #: 38 total cpu time spent up to now is 68.1 secs Computing kpt #: 39 total cpu time spent up to now is 68.9 secs Computing kpt #: 40 total cpu time spent up to now is 69.8 secs Computing kpt #: 41 total cpu time spent up to now is 70.6 secs Computing kpt #: 42 total cpu time spent up to now is 71.4 secs Computing kpt #: 43 total cpu time spent up to now is 72.2 secs Computing kpt #: 44 total cpu time spent up to now is 73.1 secs Computing kpt #: 45 total cpu time spent up to now is 74.1 secs Computing kpt #: 46 total cpu time spent up to now is 74.9 secs Computing kpt #: 47 total cpu time spent up to now is 75.7 secs Computing kpt #: 48 total cpu time spent up to now is 76.5 secs Computing kpt #: 49 total cpu time spent up to now is 77.4 secs Computing kpt #: 50 total cpu time spent up to now is 78.3 secs Computing kpt #: 51 total cpu time spent up to now is 79.2 secs Computing kpt #: 52 total cpu time spent up to now is 80.3 secs Computing kpt #: 53 total cpu time spent up to now is 81.2 secs Computing kpt #: 54 total cpu time spent up to now is 82.2 secs Computing kpt #: 55 total cpu time spent up to now is 83.1 secs Computing kpt #: 56 total cpu time spent up to now is 84.2 secs Computing kpt #: 57 total cpu time spent up to now is 85.2 secs Computing kpt #: 58 total cpu time spent up to now is 86.1 secs Computing kpt #: 59 total cpu time spent up to now is 87.1 secs Computing kpt #: 60 total cpu time spent up to now is 88.3 secs Computing kpt #: 61 total cpu time spent up to now is 89.6 secs Computing kpt #: 62 total cpu time spent up to now is 90.9 secs Computing kpt #: 63 total cpu time spent up to now is 92.2 secs Computing kpt #: 64 total cpu time spent up to now is 93.6 secs Computing kpt #: 65 total cpu time spent up to now is 94.6 secs Computing kpt #: 66 total cpu time spent up to now is 95.8 secs Computing kpt #: 67 total cpu time spent up to now is 96.8 secs Computing kpt #: 68 total cpu time spent up to now is 97.8 secs Computing kpt #: 69 total cpu time spent up to now is 98.7 secs Computing kpt #: 70 total cpu time spent up to now is 99.6 secs Computing kpt #: 71 total cpu time spent up to now is 100.5 secs Computing kpt #: 72 total cpu time spent up to now is 101.4 secs Computing kpt #: 73 total cpu time spent up to now is 102.3 secs Computing kpt #: 74 total cpu time spent up to now is 103.1 secs Computing kpt #: 75 total cpu time spent up to now is 104.0 secs Computing kpt #: 76 total cpu time spent up to now is 104.8 secs Computing kpt #: 77 total cpu time spent up to now is 105.7 secs Computing kpt #: 78 total cpu time spent up to now is 106.5 secs Computing kpt #: 79 total cpu time spent up to now is 107.3 secs Computing kpt #: 80 total cpu time spent up to now is 108.2 secs Computing kpt #: 81 total cpu time spent up to now is 109.0 secs Computing kpt #: 82 total cpu time spent up to now is 109.9 secs Computing kpt #: 83 total cpu time spent up to now is 110.7 secs Computing kpt #: 84 total cpu time spent up to now is 111.6 secs Computing kpt #: 85 total cpu time spent up to now is 112.4 secs Computing kpt #: 86 total cpu time spent up to now is 113.3 secs Computing kpt #: 87 total cpu time spent up to now is 114.3 secs Computing kpt #: 88 total cpu time spent up to now is 115.3 secs Computing kpt #: 89 total cpu time spent up to now is 116.2 secs Computing kpt #: 90 total cpu time spent up to now is 117.2 secs Computing kpt #: 91 total cpu time spent up to now is 118.1 secs Computing kpt #: 92 total cpu time spent up to now is 118.9 secs Computing kpt #: 93 total cpu time spent up to now is 119.8 secs Computing kpt #: 94 total cpu time spent up to now is 120.8 secs Computing kpt #: 95 total cpu time spent up to now is 121.7 secs Computing kpt #: 96 total cpu time spent up to now is 122.6 secs Computing kpt #: 97 total cpu time spent up to now is 123.5 secs Computing kpt #: 98 total cpu time spent up to now is 124.4 secs Computing kpt #: 99 total cpu time spent up to now is 125.2 secs Computing kpt #: 100 total cpu time spent up to now is 126.1 secs Computing kpt #: 101 total cpu time spent up to now is 127.2 secs Computing kpt #: 102 total cpu time spent up to now is 128.1 secs Computing kpt #: 103 total cpu time spent up to now is 128.9 secs Computing kpt #: 104 total cpu time spent up to now is 129.7 secs Computing kpt #: 105 total cpu time spent up to now is 130.4 secs Computing kpt #: 106 total cpu time spent up to now is 131.1 secs Computing kpt #: 107 total cpu time spent up to now is 131.9 secs Computing kpt #: 108 total cpu time spent up to now is 132.6 secs Computing kpt #: 109 total cpu time spent up to now is 133.4 secs Computing kpt #: 110 total cpu time spent up to now is 134.2 secs Computing kpt #: 111 total cpu time spent up to now is 135.4 secs Computing kpt #: 112 total cpu time spent up to now is 136.4 secs Computing kpt #: 113 total cpu time spent up to now is 137.6 secs Computing kpt #: 114 total cpu time spent up to now is 138.8 secs Computing kpt #: 115 total cpu time spent up to now is 140.1 secs Computing kpt #: 116 total cpu time spent up to now is 141.0 secs Computing kpt #: 117 total cpu time spent up to now is 141.9 secs Computing kpt #: 118 total cpu time spent up to now is 142.6 secs Computing kpt #: 119 total cpu time spent up to now is 143.3 secs Computing kpt #: 120 total cpu time spent up to now is 144.1 secs Computing kpt #: 121 total cpu time spent up to now is 144.9 secs Computing kpt #: 122 total cpu time spent up to now is 145.6 secs Computing kpt #: 123 total cpu time spent up to now is 146.3 secs Computing kpt #: 124 total cpu time spent up to now is 147.0 secs Computing kpt #: 125 total cpu time spent up to now is 147.7 secs Computing kpt #: 126 total cpu time spent up to now is 148.4 secs Computing kpt #: 127 total cpu time spent up to now is 149.1 secs Computing kpt #: 128 total cpu time spent up to now is 149.8 secs Computing kpt #: 129 total cpu time spent up to now is 150.5 secs Computing kpt #: 130 total cpu time spent up to now is 151.2 secs Computing kpt #: 131 total cpu time spent up to now is 151.9 secs Computing kpt #: 132 total cpu time spent up to now is 152.6 secs Computing kpt #: 133 total cpu time spent up to now is 153.2 secs Computing kpt #: 134 total cpu time spent up to now is 153.9 secs Computing kpt #: 135 total cpu time spent up to now is 154.6 secs Computing kpt #: 136 total cpu time spent up to now is 155.3 secs Computing kpt #: 137 total cpu time spent up to now is 156.0 secs Computing kpt #: 138 total cpu time spent up to now is 156.7 secs Computing kpt #: 139 total cpu time spent up to now is 157.4 secs Computing kpt #: 140 total cpu time spent up to now is 158.1 secs Computing kpt #: 141 total cpu time spent up to now is 158.8 secs Computing kpt #: 142 total cpu time spent up to now is 159.5 secs Computing kpt #: 143 total cpu time spent up to now is 160.2 secs Computing kpt #: 144 total cpu time spent up to now is 160.9 secs Computing kpt #: 145 total cpu time spent up to now is 161.6 secs Computing kpt #: 146 total cpu time spent up to now is 162.3 secs Computing kpt #: 147 total cpu time spent up to now is 163.0 secs Computing kpt #: 148 total cpu time spent up to now is 163.8 secs Computing kpt #: 149 total cpu time spent up to now is 164.5 secs Computing kpt #: 150 total cpu time spent up to now is 165.2 secs Computing kpt #: 151 total cpu time spent up to now is 165.9 secs Computing kpt #: 152 total cpu time spent up to now is 166.6 secs Computing kpt #: 153 total cpu time spent up to now is 167.3 secs Computing kpt #: 154 total cpu time spent up to now is 168.1 secs Computing kpt #: 155 total cpu time spent up to now is 168.8 secs Computing kpt #: 156 total cpu time spent up to now is 169.6 secs Computing kpt #: 157 total cpu time spent up to now is 170.3 secs Computing kpt #: 158 total cpu time spent up to now is 171.0 secs Computing kpt #: 159 total cpu time spent up to now is 171.7 secs Computing kpt #: 160 total cpu time spent up to now is 172.5 secs Computing kpt #: 161 total cpu time spent up to now is 173.3 secs Computing kpt #: 162 total cpu time spent up to now is 174.1 secs Computing kpt #: 163 total cpu time spent up to now is 175.0 secs Computing kpt #: 164 total cpu time spent up to now is 175.8 secs Computing kpt #: 165 total cpu time spent up to now is 176.6 secs Computing kpt #: 166 total cpu time spent up to now is 177.5 secs Computing kpt #: 167 total cpu time spent up to now is 178.3 secs Computing kpt #: 168 total cpu time spent up to now is 179.2 secs Computing kpt #: 169 total cpu time spent up to now is 180.1 secs Computing kpt #: 170 total cpu time spent up to now is 181.0 secs Computing kpt #: 171 total cpu time spent up to now is 181.9 secs Computing kpt #: 172 total cpu time spent up to now is 182.8 secs Computing kpt #: 173 total cpu time spent up to now is 183.7 secs Computing kpt #: 174 total cpu time spent up to now is 184.5 secs Computing kpt #: 175 total cpu time spent up to now is 185.3 secs Computing kpt #: 176 total cpu time spent up to now is 186.2 secs Computing kpt #: 177 total cpu time spent up to now is 187.1 secs Computing kpt #: 178 total cpu time spent up to now is 187.9 secs Computing kpt #: 179 total cpu time spent up to now is 188.9 secs Computing kpt #: 180 total cpu time spent up to now is 189.7 secs Computing kpt #: 181 total cpu time spent up to now is 190.5 secs Computing kpt #: 182 total cpu time spent up to now is 191.4 secs Computing kpt #: 183 total cpu time spent up to now is 192.3 secs Computing kpt #: 184 total cpu time spent up to now is 193.2 secs Computing kpt #: 185 total cpu time spent up to now is 194.0 secs Computing kpt #: 186 total cpu time spent up to now is 194.9 secs Computing kpt #: 187 total cpu time spent up to now is 195.7 secs Computing kpt #: 188 total cpu time spent up to now is 196.5 secs Computing kpt #: 189 total cpu time spent up to now is 197.3 secs Computing kpt #: 190 total cpu time spent up to now is 198.2 secs Computing kpt #: 191 total cpu time spent up to now is 199.0 secs Computing kpt #: 192 total cpu time spent up to now is 199.8 secs Computing kpt #: 193 total cpu time spent up to now is 200.6 secs Computing kpt #: 194 total cpu time spent up to now is 201.4 secs Computing kpt #: 195 total cpu time spent up to now is 202.2 secs Computing kpt #: 196 total cpu time spent up to now is 203.0 secs Computing kpt #: 197 total cpu time spent up to now is 203.7 secs Computing kpt #: 198 total cpu time spent up to now is 204.5 secs Computing kpt #: 199 total cpu time spent up to now is 205.5 secs Computing kpt #: 200 total cpu time spent up to now is 206.3 secs Computing kpt #: 201 total cpu time spent up to now is 207.1 secs Computing kpt #: 202 total cpu time spent up to now is 207.9 secs Computing kpt #: 203 total cpu time spent up to now is 208.7 secs Computing kpt #: 204 total cpu time spent up to now is 209.5 secs Computing kpt #: 205 total cpu time spent up to now is 210.3 secs Computing kpt #: 206 total cpu time spent up to now is 211.2 secs Computing kpt #: 207 total cpu time spent up to now is 212.0 secs Computing kpt #: 208 total cpu time spent up to now is 212.8 secs Computing kpt #: 209 total cpu time spent up to now is 213.7 secs Computing kpt #: 210 total cpu time spent up to now is 214.5 secs Computing kpt #: 211 total cpu time spent up to now is 215.3 secs Computing kpt #: 212 total cpu time spent up to now is 216.3 secs Computing kpt #: 213 total cpu time spent up to now is 217.2 secs Computing kpt #: 214 total cpu time spent up to now is 218.1 secs Computing kpt #: 215 total cpu time spent up to now is 218.9 secs Computing kpt #: 216 total cpu time spent up to now is 219.7 secs Computing kpt #: 217 total cpu time spent up to now is 220.6 secs Computing kpt #: 218 total cpu time spent up to now is 221.4 secs Computing kpt #: 219 total cpu time spent up to now is 222.4 secs Computing kpt #: 220 total cpu time spent up to now is 223.3 secs Computing kpt #: 221 total cpu time spent up to now is 224.3 secs Computing kpt #: 222 total cpu time spent up to now is 225.2 secs Computing kpt #: 223 total cpu time spent up to now is 226.1 secs Computing kpt #: 224 total cpu time spent up to now is 227.0 secs Computing kpt #: 225 total cpu time spent up to now is 227.9 secs Computing kpt #: 226 total cpu time spent up to now is 229.1 secs Computing kpt #: 227 total cpu time spent up to now is 230.7 secs Computing kpt #: 228 total cpu time spent up to now is 231.7 secs Computing kpt #: 229 total cpu time spent up to now is 232.9 secs Computing kpt #: 230 total cpu time spent up to now is 234.2 secs Computing kpt #: 231 total cpu time spent up to now is 235.1 secs Computing kpt #: 232 total cpu time spent up to now is 236.0 secs Computing kpt #: 233 total cpu time spent up to now is 236.9 secs Computing kpt #: 234 total cpu time spent up to now is 237.8 secs Computing kpt #: 235 total cpu time spent up to now is 238.6 secs Computing kpt #: 236 total cpu time spent up to now is 239.6 secs Computing kpt #: 237 total cpu time spent up to now is 240.5 secs Computing kpt #: 238 total cpu time spent up to now is 241.3 secs Computing kpt #: 239 total cpu time spent up to now is 242.4 secs Computing kpt #: 240 total cpu time spent up to now is 243.3 secs Computing kpt #: 241 total cpu time spent up to now is 244.2 secs Computing kpt #: 242 total cpu time spent up to now is 245.0 secs Computing kpt #: 243 total cpu time spent up to now is 246.0 secs Computing kpt #: 244 total cpu time spent up to now is 246.9 secs Computing kpt #: 245 total cpu time spent up to now is 247.7 secs Computing kpt #: 246 total cpu time spent up to now is 248.6 secs Computing kpt #: 247 total cpu time spent up to now is 249.4 secs Computing kpt #: 248 total cpu time spent up to now is 250.2 secs Computing kpt #: 249 total cpu time spent up to now is 251.1 secs Computing kpt #: 250 total cpu time spent up to now is 251.9 secs Computing kpt #: 251 total cpu time spent up to now is 252.8 secs Computing kpt #: 252 total cpu time spent up to now is 253.6 secs Computing kpt #: 253 total cpu time spent up to now is 254.4 secs Computing kpt #: 254 total cpu time spent up to now is 255.2 secs Computing kpt #: 255 total cpu time spent up to now is 256.0 secs Computing kpt #: 256 total cpu time spent up to now is 256.8 secs Computing kpt #: 257 total cpu time spent up to now is 257.6 secs Computing kpt #: 258 total cpu time spent up to now is 258.6 secs Computing kpt #: 259 total cpu time spent up to now is 259.6 secs Computing kpt #: 260 total cpu time spent up to now is 260.4 secs Computing kpt #: 261 total cpu time spent up to now is 261.2 secs Computing kpt #: 262 total cpu time spent up to now is 262.0 secs Computing kpt #: 263 total cpu time spent up to now is 262.9 secs Computing kpt #: 264 total cpu time spent up to now is 263.7 secs Computing kpt #: 265 total cpu time spent up to now is 264.7 secs Computing kpt #: 266 total cpu time spent up to now is 265.6 secs Computing kpt #: 267 total cpu time spent up to now is 266.4 secs Computing kpt #: 268 total cpu time spent up to now is 267.3 secs Computing kpt #: 269 total cpu time spent up to now is 268.2 secs Computing kpt #: 270 total cpu time spent up to now is 269.1 secs Computing kpt #: 271 total cpu time spent up to now is 269.9 secs Computing kpt #: 272 total cpu time spent up to now is 270.7 secs Computing kpt #: 273 total cpu time spent up to now is 271.7 secs Computing kpt #: 274 total cpu time spent up to now is 272.5 secs Computing kpt #: 275 total cpu time spent up to now is 273.3 secs Computing kpt #: 276 total cpu time spent up to now is 274.1 secs Computing kpt #: 277 total cpu time spent up to now is 274.9 secs Computing kpt #: 278 total cpu time spent up to now is 275.7 secs Computing kpt #: 279 total cpu time spent up to now is 276.6 secs Computing kpt #: 280 total cpu time spent up to now is 277.4 secs Computing kpt #: 281 total cpu time spent up to now is 278.3 secs Computing kpt #: 282 total cpu time spent up to now is 279.1 secs Computing kpt #: 283 total cpu time spent up to now is 279.9 secs Computing kpt #: 284 total cpu time spent up to now is 280.7 secs Computing kpt #: 285 total cpu time spent up to now is 281.5 secs Computing kpt #: 286 total cpu time spent up to now is 282.3 secs Computing kpt #: 287 total cpu time spent up to now is 283.2 secs Computing kpt #: 288 total cpu time spent up to now is 284.0 secs Computing kpt #: 289 total cpu time spent up to now is 284.8 secs Computing kpt #: 290 total cpu time spent up to now is 285.6 secs Computing kpt #: 291 total cpu time spent up to now is 286.3 secs ethr = 3.13E-11, avg # of iterations = 23.4 total cpu time spent up to now is 286.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4051 -8.4051 -5.3339 -5.3339 -5.3339 -5.3339 -5.3321 -5.3321 0.8165 0.8165 2.1849 2.1849 2.1849 2.1849 4.6780 4.6780 4.6780 4.6780 4.6831 4.6831 5.3575 5.3575 5.3575 5.3575 5.3580 5.3580 7.2028 7.2028 7.2219 7.2219 7.2219 7.2219 10.7987 10.7987 10.7987 10.7987 10.8018 10.8018 11.4471 11.4471 k = 0.0000 0.0132-0.0000 ( 2517 PWs) bands (ev): -8.4042 -8.4042 -5.3356 -5.3356 -5.3338 -5.3338 -5.3323 -5.3323 0.8181 0.8181 2.1858 2.1858 2.1866 2.1866 4.6762 4.6762 4.6773 4.6773 4.6820 4.6820 5.3557 5.3557 5.3568 5.3568 5.3573 5.3573 7.2007 7.2007 7.2190 7.2190 7.2208 7.2208 10.8003 10.8003 10.8031 10.8031 10.8056 10.8056 11.4526 11.4526 k = 0.0000 0.0263-0.0000 ( 2517 PWs) bands (ev): -8.4014 -8.4014 -5.3416 -5.3416 -5.3334 -5.3334 -5.3321 -5.3321 0.8227 0.8227 2.1888 2.1888 2.1917 2.1917 4.6702 4.6702 4.6752 4.6752 4.6792 4.6792 5.3499 5.3499 5.3546 5.3546 5.3554 5.3554 7.1929 7.1929 7.2116 7.2116 7.2175 7.2175 10.8037 10.8037 10.8163 10.8163 10.8185 10.8185 11.4691 11.4691 k = 0.0000 0.0395-0.0000 ( 2521 PWs) bands (ev): -8.3967 -8.3967 -5.3518 -5.3518 -5.3328 -5.3328 -5.3315 -5.3315 0.8304 0.8304 2.1938 2.1938 2.2002 2.2002 4.6595 4.6595 4.6715 4.6715 4.6752 4.6752 5.3402 5.3402 5.3512 5.3512 5.3524 5.3524 7.1763 7.1763 7.2029 7.2029 7.2120 7.2120 10.8092 10.8092 10.8381 10.8381 10.8403 10.8403 11.4961 11.4961 k = 0.0000 0.0526-0.0000 ( 2525 PWs) bands (ev): -8.3901 -8.3901 -5.3660 -5.3660 -5.3320 -5.3320 -5.3307 -5.3307 0.8411 0.8411 2.2007 2.2007 2.2121 2.2121 4.6444 4.6444 4.6662 4.6662 4.6698 4.6698 5.3267 5.3267 5.3469 5.3469 5.3484 5.3484 7.1505 7.1505 7.1936 7.1936 7.2043 7.2043 10.8176 10.8176 10.8685 10.8685 10.8707 10.8707 11.5328 11.5328 k = 0.0000 0.0658-0.0000 ( 2525 PWs) bands (ev): -8.3817 -8.3817 -5.3842 -5.3842 -5.3310 -5.3310 -5.3296 -5.3296 0.8547 0.8547 2.2096 2.2096 2.2274 2.2274 4.6249 4.6249 4.6592 4.6592 4.6627 4.6627 5.3094 5.3094 5.3420 5.3420 5.3438 5.3438 7.1168 7.1168 7.1831 7.1831 7.1945 7.1945 10.8291 10.8291 10.9072 10.9072 10.9095 10.9095 11.5786 11.5786 k = 0.0000 0.0789-0.0000 ( 2525 PWs) bands (ev): -8.3714 -8.3714 -5.4062 -5.4062 -5.3297 -5.3297 -5.3282 -5.3282 0.8712 0.8712 2.2205 2.2205 2.2461 2.2461 4.6013 4.6013 4.6502 4.6502 4.6537 4.6537 5.2885 5.2885 5.3368 5.3368 5.3388 5.3388 7.0758 7.0758 7.1709 7.1709 7.1825 7.1825 10.8444 10.8444 10.9541 10.9541 10.9563 10.9563 11.6324 11.6324 k = 0.0000 0.0921-0.0000 ( 2525 PWs) bands (ev): -8.3593 -8.3593 -5.4319 -5.4319 -5.3282 -5.3282 -5.3267 -5.3267 0.8904 0.8904 2.2333 2.2333 2.2681 2.2681 4.5738 4.5738 4.6393 4.6393 4.6428 4.6428 5.2640 5.2640 5.3318 5.3318 5.3340 5.3340 7.0282 7.0282 7.1567 7.1567 7.1685 7.1685 10.8637 10.8637 11.0087 11.0087 11.0110 11.0110 11.6935 11.6935 k = 0.0000 0.1053-0.0000 ( 2529 PWs) bands (ev): -8.3453 -8.3453 -5.4612 -5.4612 -5.3265 -5.3265 -5.3249 -5.3249 0.9123 0.9123 2.2480 2.2480 2.2933 2.2933 4.5425 4.5425 4.6261 4.6261 4.6296 4.6296 5.2360 5.2360 5.3274 5.3274 5.3298 5.3298 6.9746 6.9746 7.1405 7.1405 7.1523 7.1523 10.8874 10.8874 11.0708 11.0708 11.0731 11.0731 11.7609 11.7609 k = 0.0000 0.1184-0.0000 ( 2521 PWs) bands (ev): -8.3295 -8.3295 -5.4939 -5.4939 -5.3246 -5.3246 -5.3229 -5.3229 0.9367 0.9367 2.2647 2.2647 2.3219 2.3219 4.5075 4.5075 4.6107 4.6107 4.6143 4.6143 5.2047 5.2047 5.3239 5.3239 5.3265 5.3265 6.9154 6.9154 7.1224 7.1224 7.1342 7.1342 10.9156 10.9156 11.1400 11.1400 11.1424 11.1424 11.8340 11.8340 k = 0.0000 0.1316-0.0000 ( 2521 PWs) bands (ev): -8.3118 -8.3118 -5.5298 -5.5298 -5.3226 -5.3226 -5.3208 -5.3208 0.9635 0.9635 2.2833 2.2833 2.3536 2.3536 4.4691 4.4691 4.5930 4.5930 4.5965 4.5965 5.1702 5.1702 5.3219 5.3219 5.3245 5.3245 6.8511 6.8511 7.1023 7.1023 7.1140 7.1140 10.9484 10.9484 11.2160 11.2160 11.2184 11.2184 11.9120 11.9120 k = 0.0000 0.1447-0.0000 ( 2521 PWs) bands (ev): -8.2923 -8.2923 -5.5689 -5.5689 -5.3203 -5.3203 -5.3184 -5.3184 0.9926 0.9926 2.3039 2.3039 2.3885 2.3885 4.4274 4.4274 4.5729 4.5729 4.5765 4.5765 5.1325 5.1325 5.3214 5.3214 5.3241 5.3241 6.7822 6.7822 7.0804 7.0804 7.0920 7.0920 10.9859 10.9859 11.2983 11.2983 11.3007 11.3007 11.9942 11.9942 k = 0.0000 0.1579-0.0000 ( 2521 PWs) bands (ev): -8.2710 -8.2710 -5.6108 -5.6108 -5.3179 -5.3179 -5.3159 -5.3159 1.0239 1.0239 2.3263 2.3263 2.4264 2.4264 4.3828 4.3828 4.5506 4.5506 4.5543 4.5543 5.0920 5.0920 5.3230 5.3230 5.3257 5.3257 6.7092 6.7092 7.0565 7.0565 7.0680 7.0680 11.0279 11.0279 11.3865 11.3865 11.3889 11.3889 12.0800 12.0800 k = 0.0000 0.1711-0.0000 ( 2521 PWs) bands (ev): -8.2479 -8.2479 -5.6555 -5.6555 -5.3154 -5.3154 -5.3133 -5.3133 1.0571 1.0571 2.3506 2.3506 2.4674 2.4674 4.3354 4.3354 4.5261 4.5261 4.5299 4.5299 5.0488 5.0488 5.3266 5.3266 5.3293 5.3293 6.6324 6.6324 7.0310 7.0310 7.0424 7.0424 11.0746 11.0746 11.4803 11.4803 11.4827 11.4827 12.1688 12.1688 k = 0.0000 0.1842-0.0000 ( 2521 PWs) bands (ev): -8.2231 -8.2231 -5.7027 -5.7027 -5.3127 -5.3127 -5.3106 -5.3106 1.0922 1.0922 2.3768 2.3768 2.5112 2.5112 4.2855 4.2855 4.4997 4.4997 4.5036 4.5036 5.0030 5.0030 5.3323 5.3323 5.3351 5.3351 6.5524 6.5524 7.0039 7.0039 7.0151 7.0151 11.1256 11.1256 11.5790 11.5790 11.5814 11.5814 12.2600 12.2600 k = 0.0000 0.1974-0.0000 ( 2533 PWs) bands (ev): -8.1964 -8.1964 -5.7522 -5.7522 -5.3100 -5.3100 -5.3077 -5.3077 1.1291 1.1291 2.4047 2.4047 2.5579 2.5579 4.2333 4.2333 4.4715 4.4715 4.4756 4.4756 4.9547 4.9547 5.3403 5.3403 5.3430 5.3430 6.4696 6.4696 6.9752 6.9752 6.9862 6.9862 11.1809 11.1809 11.6824 11.6824 11.6848 11.6848 12.3531 12.3531 k = 0.0000 0.2105-0.0000 ( 2533 PWs) bands (ev): -8.1680 -8.1680 -5.8038 -5.8038 -5.3071 -5.3071 -5.3048 -5.3048 1.1676 1.1676 2.4345 2.4345 2.6073 2.6073 4.1791 4.1791 4.4420 4.4420 4.4463 4.4463 4.9043 4.9043 5.3505 5.3505 5.3532 5.3532 6.3842 6.3842 6.9450 6.9450 6.9558 6.9558 11.2402 11.2402 11.7899 11.7899 11.7923 11.7923 12.4477 12.4477 k = 0.0000 0.2237-0.0000 ( 2529 PWs) bands (ev): -8.1379 -8.1379 -5.8575 -5.8575 -5.3042 -5.3042 -5.3018 -5.3018 1.2076 1.2076 2.4661 2.4661 2.6593 2.6593 4.1232 4.1232 4.4114 4.4114 4.4159 4.4159 4.8518 4.8518 5.3629 5.3629 5.3656 5.3656 6.2967 6.2967 6.9134 6.9134 6.9241 6.9241 11.3033 11.3033 11.9012 11.9012 11.9034 11.9034 12.5433 12.5433 k = 0.0000 0.2368-0.0000 ( 2521 PWs) bands (ev): -8.1060 -8.1060 -5.9129 -5.9129 -5.3013 -5.3013 -5.2987 -5.2987 1.2490 1.2490 2.4994 2.4994 2.7138 2.7138 4.0659 4.0659 4.3801 4.3801 4.3848 4.3848 4.7975 4.7975 5.3773 5.3773 5.3800 5.3800 6.2072 6.2072 6.8806 6.8806 6.8910 6.8910 11.3700 11.3700 12.0156 12.0156 12.0178 12.0178 12.6393 12.6393 k = 0.0000 0.2500-0.0000 ( 2521 PWs) bands (ev): -8.0725 -8.0725 -5.9698 -5.9698 -5.2983 -5.2983 -5.2956 -5.2956 1.2916 1.2916 2.5344 2.5344 2.7705 2.7705 4.0074 4.0074 4.3483 4.3483 4.3533 4.3533 4.7414 4.7414 5.3937 5.3937 5.3964 5.3964 6.1162 6.1162 6.8466 6.8466 6.8568 6.8568 11.4399 11.4399 12.1328 12.1328 12.1349 12.1349 12.7352 12.7352 k = 0.0000 0.2632-0.0000 ( 2529 PWs) bands (ev): -8.0373 -8.0373 -6.0282 -6.0282 -5.2953 -5.2953 -5.2926 -5.2926 1.3353 1.3353 2.5712 2.5712 2.8294 2.8294 3.9481 3.9481 4.3165 4.3165 4.3216 4.3216 4.6838 4.6838 5.4119 5.4119 5.4148 5.4148 6.0236 6.0236 6.8115 6.8115 6.8215 6.8215 11.5128 11.5128 12.2521 12.2521 12.2542 12.2542 12.8306 12.8306 k = 0.0000 0.2763-0.0000 ( 2533 PWs) bands (ev): -8.0005 -8.0005 -6.0879 -6.0879 -5.2923 -5.2923 -5.2895 -5.2895 1.3800 1.3800 2.6095 2.6095 2.8900 2.8900 3.8885 3.8885 4.2847 4.2847 4.2901 4.2901 4.6248 4.6248 5.4319 5.4319 5.4348 5.4348 5.9301 5.9301 6.7755 6.7755 6.7852 6.7852 11.5883 11.5883 12.3732 12.3732 12.3751 12.3751 12.9250 12.9250 k = 0.0000 0.2895-0.0000 ( 2533 PWs) bands (ev): -7.9620 -7.9620 -6.1486 -6.1486 -5.2893 -5.2893 -5.2865 -5.2865 1.4256 1.4256 2.6494 2.6494 2.9522 2.9522 3.8290 3.8290 4.2535 4.2535 4.2590 4.2590 4.5647 4.5647 5.4535 5.4535 5.4565 5.4565 5.8358 5.8358 6.7387 6.7387 6.7482 6.7482 11.6659 11.6659 12.4953 12.4953 12.4971 12.4971 13.0180 13.0180 k = 0.0000 0.3026-0.0000 ( 2525 PWs) bands (ev): -7.9219 -7.9219 -6.2102 -6.2102 -5.2864 -5.2864 -5.2835 -5.2835 1.4719 1.4719 2.6910 2.6910 3.0153 3.0153 3.7704 3.7704 4.2230 4.2230 4.2287 4.2287 4.5037 4.5037 5.4766 5.4766 5.4797 5.4797 5.7407 5.7407 6.7013 6.7013 6.7105 6.7105 11.7453 11.7453 12.6179 12.6179 12.6196 12.6196 13.1090 13.1090 k = 0.0000 0.3158-0.0000 ( 2521 PWs) bands (ev): -7.8803 -7.8803 -6.2725 -6.2725 -5.2836 -5.2836 -5.2806 -5.2806 1.5187 1.5187 2.7339 2.7339 3.0785 3.0785 3.7136 3.7136 4.1934 4.1934 4.1993 4.1993 4.4418 4.4418 5.5011 5.5011 5.5043 5.5043 5.6453 5.6453 6.6633 6.6633 6.6722 6.6722 11.8260 11.8260 12.7404 12.7404 12.7419 12.7419 13.1974 13.1974 k = 0.0000 0.3289-0.0000 ( 2521 PWs) bands (ev): -7.8371 -7.8371 -6.3355 -6.3355 -5.2809 -5.2809 -5.2778 -5.2778 1.5658 1.5658 2.7783 2.7783 3.1404 3.1404 3.6603 3.6603 4.1650 4.1650 4.1710 4.1710 4.3794 4.3794 5.5268 5.5268 5.5301 5.5301 5.5496 5.5496 6.6249 6.6249 6.6336 6.6336 11.9075 11.9075 12.8619 12.8619 12.8634 12.8634 13.2827 13.2827 k = 0.0000 0.3421-0.0000 ( 2525 PWs) bands (ev): -7.7924 -7.7924 -6.3989 -6.3989 -5.2783 -5.2783 -5.2751 -5.2751 1.6131 1.6131 2.8240 2.8240 3.1980 3.1980 3.6136 3.6136 4.1380 4.1380 4.1442 4.1442 4.3165 4.3165 5.4536 5.4536 5.5535 5.5535 5.5569 5.5569 6.5863 6.5863 6.5947 6.5947 11.9890 11.9890 12.9819 12.9819 12.9832 12.9832 13.3642 13.3642 k = 0.0000 0.3553-0.0000 ( 2525 PWs) bands (ev): -7.7463 -7.7463 -6.4627 -6.4627 -5.2758 -5.2758 -5.2726 -5.2726 1.6602 1.6602 2.8709 2.8709 3.2453 3.2453 3.5799 3.5799 4.1125 4.1125 4.1188 4.1188 4.2533 4.2533 5.3578 5.3578 5.5811 5.5811 5.5847 5.5847 6.5476 6.5476 6.5557 6.5557 12.0700 12.0700 13.0992 13.0992 13.1004 13.1004 13.4414 13.4414 k = 0.0000 0.3684-0.0000 ( 2533 PWs) bands (ev): -7.6988 -7.6988 -6.5267 -6.5267 -5.2735 -5.2735 -5.2702 -5.2702 1.7068 1.7068 2.9190 2.9190 3.2720 3.2720 3.5695 3.5695 4.0886 4.0886 4.0951 4.0951 4.1902 4.1902 5.2622 5.2622 5.6095 5.6095 5.6132 5.6132 6.5092 6.5092 6.5169 6.5169 12.1496 12.1496 13.2131 13.2131 13.2141 13.2141 13.5137 13.5137 k = 0.0000 0.3816-0.0000 ( 2537 PWs) bands (ev): -7.6498 -7.6498 -6.5907 -6.5907 -5.2713 -5.2713 -5.2680 -5.2680 1.7526 1.7526 2.9680 2.9680 3.2705 3.2705 3.5906 3.5906 4.0667 4.0667 4.0733 4.0733 4.1273 4.1273 5.1669 5.1669 5.6384 5.6384 5.6422 5.6422 6.4709 6.4709 6.4784 6.4784 12.2271 12.2271 13.3225 13.3225 13.3235 13.3235 13.5802 13.5802 k = 0.0000 0.3947-0.0000 ( 2533 PWs) bands (ev): -7.5995 -7.5995 -6.6547 -6.6547 -5.2694 -5.2694 -5.2660 -5.2660 1.7972 1.7972 3.0177 3.0177 3.2465 3.2465 3.6377 3.6377 4.0468 4.0468 4.0533 4.0533 4.0651 4.0651 5.0724 5.0724 5.6675 5.6675 5.6714 5.6714 6.4336 6.4336 6.4407 6.4407 12.3014 12.3014 13.4262 13.4262 13.4271 13.4271 13.6406 13.6406 k = 0.0000 0.4079-0.0000 ( 2533 PWs) bands (ev): -7.5479 -7.5479 -6.7186 -6.7186 -5.2676 -5.2676 -5.2642 -5.2642 1.8398 1.8398 3.0679 3.0679 3.2113 3.2113 3.6999 3.6999 4.0031 4.0031 4.0291 4.0291 4.0359 4.0359 4.9787 4.9787 5.6964 5.6964 5.7005 5.7005 6.3973 6.3973 6.4041 6.4041 12.3715 12.3715 13.5227 13.5227 13.5236 13.5236 13.6943 13.6943 k = 0.0000 0.4211-0.0000 ( 2533 PWs) bands (ev): -7.4951 -7.4951 -6.7821 -6.7821 -5.2660 -5.2660 -5.2626 -5.2626 1.8798 1.8798 3.1182 3.1182 3.1728 3.1728 3.7698 3.7698 3.9430 3.9430 4.0134 4.0134 4.0202 4.0202 4.8863 4.8863 5.7248 5.7248 5.7289 5.7289 6.3627 6.3627 6.3690 6.3690 12.4361 12.4361 13.6108 13.6108 13.6118 13.6118 13.7407 13.7407 k = 0.0000 0.4342-0.0000 ( 2533 PWs) bands (ev): -7.4411 -7.4411 -6.8453 -6.8453 -5.2647 -5.2647 -5.2612 -5.2612 1.9164 1.9164 3.1348 3.1348 3.1681 3.1681 3.8438 3.8438 3.8848 3.8848 4.0000 4.0000 4.0069 4.0069 4.7957 4.7957 5.7519 5.7519 5.7561 5.7561 6.3302 6.3302 6.3361 6.3361 12.4941 12.4941 13.6890 13.6890 13.6900 13.6900 13.7796 13.7796 k = 0.0000 0.4474-0.0000 ( 2529 PWs) bands (ev): -7.3859 -7.3859 -6.9080 -6.9080 -5.2635 -5.2635 -5.2600 -5.2600 1.9487 1.9487 3.1005 3.1005 3.2160 3.2160 3.8297 3.8297 3.9192 3.9192 3.9889 3.9889 3.9959 3.9959 4.7078 4.7078 5.7770 5.7770 5.7812 5.7812 6.3009 6.3009 6.3062 6.3062 12.5440 12.5440 13.7557 13.7557 13.7568 13.7568 13.8111 13.8111 k = 0.0000 0.4605-0.0000 ( 2528 PWs) bands (ev): -7.3298 -7.3298 -6.9701 -6.9701 -5.2627 -5.2627 -5.2591 -5.2591 1.9754 1.9754 3.0716 3.0716 3.2608 3.2608 3.7795 3.7795 3.9803 3.9803 3.9868 3.9868 3.9939 3.9939 4.6244 4.6244 5.7989 5.7989 5.8031 5.8031 6.2757 6.2757 6.2805 6.2805 12.5846 12.5846 13.8095 13.8095 13.8106 13.8106 13.8350 13.8350 k = 0.0000 0.4737-0.0000 ( 2544 PWs) bands (ev): -7.2728 -7.2728 -7.0313 -7.0313 -5.2620 -5.2620 -5.2585 -5.2585 1.9955 1.9955 3.0496 3.0496 3.2990 3.2990 3.7371 3.7371 3.9740 3.9740 3.9810 3.9810 4.0624 4.0624 4.5490 4.5490 5.8163 5.8163 5.8204 5.8204 6.2561 6.2561 6.2603 6.2603 12.6146 12.6146 13.8490 13.8490 13.8500 13.8500 13.8520 13.8520 k = 0.0000 0.4868-0.0000 ( 2552 PWs) bands (ev): -7.2156 -7.2156 -7.0910 -7.0910 -5.2617 -5.2617 -5.2581 -5.2581 2.0080 2.0080 3.0359 3.0359 3.3262 3.3262 3.7076 3.7076 3.9703 3.9703 3.9773 3.9773 4.1171 4.1171 4.4906 4.4906 5.8276 5.8276 5.8316 5.8316 6.2436 6.2436 6.2473 6.2473 12.6330 12.6330 13.8615 13.8615 13.8731 13.8731 13.8745 13.8745 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -7.1714 -7.1714 -7.1361 -7.1361 -5.2615 -5.2615 -5.2580 -5.2580 2.0122 2.0122 3.0312 3.0312 3.3362 3.3362 3.6967 3.6967 3.9690 3.9690 3.9760 3.9760 4.1397 4.1397 4.4668 4.4668 5.8315 5.8315 5.8355 5.8355 6.2393 6.2393 6.2427 6.2427 12.6393 12.6393 13.8647 13.8647 13.8812 13.8812 13.8825 13.8825 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -7.1714 -7.1714 -7.1361 -7.1361 -5.2615 -5.2615 -5.2580 -5.2580 2.0122 2.0122 3.0312 3.0312 3.3362 3.3362 3.6967 3.6967 3.9690 3.9690 3.9760 3.9760 4.1397 4.1397 4.4668 4.4668 5.8315 5.8315 5.8355 5.8355 6.2393 6.2393 6.2427 6.2427 12.6393 12.6393 13.8647 13.8647 13.8812 13.8812 13.8825 13.8825 k = 0.0132 0.5000-0.0000 ( 2552 PWs) bands (ev): -7.1707 -7.1706 -7.1354 -7.1354 -5.2624 -5.2623 -5.2588 -5.2588 2.0112 2.0114 3.0286 3.0286 3.3310 3.3318 3.6849 3.6859 3.9797 3.9803 3.9872 3.9880 4.1386 4.1391 4.4631 4.4633 5.8313 5.8314 5.8369 5.8375 6.2386 6.2386 6.2430 6.2437 12.6417 12.6419 13.8560 13.8568 13.8832 13.8833 13.8924 13.8933 k = 0.0263 0.5000-0.0000 ( 2536 PWs) bands (ev): -7.1685 -7.1684 -7.1332 -7.1332 -5.2649 -5.2648 -5.2613 -5.2613 2.0084 2.0088 3.0204 3.0204 3.3180 3.3195 3.6561 3.6577 4.0082 4.0082 4.0184 4.0194 4.1376 4.1387 4.4525 4.4529 5.8275 5.8277 5.8447 5.8460 6.2340 6.2342 6.2468 6.2480 12.6492 12.6496 13.8446 13.8456 13.8874 13.8876 13.9116 13.9125 k = 0.0395 0.5000-0.0000 ( 2536 PWs) bands (ev): -7.1649 -7.1648 -7.1295 -7.1294 -5.2692 -5.2690 -5.2655 -5.2655 2.0036 2.0042 3.0056 3.0056 3.3012 3.3031 3.6191 3.6210 4.0479 4.0490 4.0516 4.0552 4.1448 4.1474 4.4360 4.4365 5.8204 5.8208 5.8583 5.8601 6.2258 6.2262 6.2540 6.2558 12.6618 12.6623 13.8348 13.8358 13.8944 13.8947 13.9345 13.9355 k = 0.0526 0.5000-0.0000 ( 2532 PWs) bands (ev): -7.1599 -7.1597 -7.1244 -7.1243 -5.2751 -5.2748 -5.2713 -5.2712 1.9971 1.9979 2.9833 2.9834 3.2853 3.2874 3.5796 3.5816 4.0637 4.0653 4.0984 4.1003 4.1783 4.1818 4.4157 4.4162 5.8104 5.8109 5.8766 5.8790 6.2145 6.2151 6.2642 6.2665 12.6792 12.6799 13.8267 13.8278 13.9044 13.9047 13.9609 13.9620 k = 0.0658 0.5000-0.0000 ( 2532 PWs) bands (ev): -7.1534 -7.1532 -7.1178 -7.1176 -5.2827 -5.2823 -5.2788 -5.2786 1.9888 1.9897 2.9531 2.9535 3.2736 3.2757 3.5405 3.5426 4.0550 4.0567 4.1493 4.1508 4.2355 4.2389 4.3965 4.3967 5.7975 5.7981 5.8987 5.9016 6.2003 6.2012 6.2772 6.2799 12.7015 12.7023 13.8203 13.8216 13.9171 13.9176 13.9909 13.9920 k = 0.0789 0.5000-0.0000 ( 2534 PWs) bands (ev): -7.1455 -7.1452 -7.1097 -7.1095 -5.2921 -5.2915 -5.2878 -5.2876 1.9788 1.9800 2.9160 2.9166 3.2675 3.2696 3.5033 3.5055 4.0366 4.0381 4.1890 4.1896 4.3030 4.3062 4.3891 4.3897 5.7817 5.7824 5.9233 5.9270 6.1837 6.1850 6.2928 6.2959 12.7283 12.7294 13.8156 13.8170 13.9329 13.9335 14.0246 14.0258 k = 0.0921 0.5000-0.0000 ( 2522 PWs) bands (ev): -7.1362 -7.1358 -7.1002 -7.1000 -5.3031 -5.3024 -5.2984 -5.2981 1.9673 1.9687 2.8735 2.8744 3.2672 3.2691 3.4687 3.4709 4.0129 4.0143 4.1978 4.1983 4.3755 4.3787 4.4115 4.4134 5.7633 5.7640 5.9491 5.9535 6.1657 6.1676 6.3107 6.3142 12.7597 12.7608 13.8125 13.8140 13.9519 13.9525 14.0620 14.0633 k = 0.1053 0.5000-0.0000 ( 2518 PWs) bands (ev): -7.1254 -7.1250 -7.0892 -7.0890 -5.3158 -5.3150 -5.3106 -5.3102 1.9545 1.9560 2.8276 2.8287 3.2718 3.2735 3.4370 3.4391 3.9856 3.9869 4.1747 4.1759 4.4509 4.4541 4.4648 4.4676 5.7424 5.7430 5.9732 5.9787 6.1483 6.1510 6.3307 6.3345 12.7952 12.7965 13.8110 13.8126 13.9740 13.9747 14.1032 14.1046 k = 0.1184 0.5000-0.0000 ( 2524 PWs) bands (ev): -7.1133 -7.1128 -7.0768 -7.0766 -5.3302 -5.3293 -5.3243 -5.3238 1.9404 1.9421 2.7798 2.7811 3.2805 3.2822 3.4083 3.4104 3.9558 3.9570 4.1343 4.1358 4.5281 4.5313 4.5347 4.5379 5.7190 5.7196 5.9911 5.9976 6.1357 6.1394 6.3523 6.3563 12.8346 12.8360 13.8110 13.8128 13.9994 14.0003 14.1482 14.1497 k = 0.1316 0.5000-0.0000 ( 2524 PWs) bands (ev): -7.0998 -7.0993 -7.0630 -7.0628 -5.3463 -5.3452 -5.3395 -5.3389 1.9252 1.9271 2.7314 2.7329 3.2929 3.2945 3.3824 3.3844 3.9243 3.9254 4.0853 4.0869 4.6068 4.6098 4.6119 4.6151 5.6934 5.6940 5.9959 6.0027 6.1355 6.1393 6.3753 6.3795 12.8777 12.8792 13.8125 13.8145 14.0284 14.0294 14.1970 14.1986 k = 0.1447 0.5000-0.0000 ( 2528 PWs) bands (ev): -7.0849 -7.0843 -7.0479 -7.0476 -5.3639 -5.3627 -5.3562 -5.3556 1.9092 1.9112 2.6834 2.6850 3.3083 3.3098 3.3591 3.3611 3.8919 3.8929 4.0313 4.0329 4.6862 4.6893 4.6920 4.6955 5.6662 5.6666 5.9841 5.9901 6.1509 6.1538 6.3994 6.4037 12.9241 12.9256 13.8157 13.8178 14.0610 14.0621 14.2494 14.2511 k = 0.1579 0.5000-0.0000 ( 2530 PWs) bands (ev): -7.0686 -7.0680 -7.0313 -7.0310 -5.3831 -5.3819 -5.3744 -5.3737 1.8926 1.8947 2.6365 2.6381 3.3263 3.3276 3.3380 3.3400 3.8593 3.8601 3.9740 3.9756 4.7655 4.7683 4.7739 4.7774 5.6376 5.6379 5.9602 5.9651 6.1768 6.1787 6.4242 6.4287 12.9733 12.9749 13.8205 13.8227 14.0974 14.0987 14.3055 14.3073 k = 0.1711 0.5000-0.0000 ( 2530 PWs) bands (ev): -7.0510 -7.0504 -7.0134 -7.0130 -5.4039 -5.4025 -5.3940 -5.3933 1.8757 1.8779 2.5911 2.5928 3.3183 3.3204 3.3469 3.3483 3.8273 3.8281 3.9144 3.9160 4.8433 4.8458 4.8564 4.8598 5.6085 5.6087 5.9291 5.9332 6.2075 6.2086 6.4496 6.4542 13.0252 13.0268 13.8270 13.8293 14.1378 14.1393 14.3649 14.3668 k = 0.1842 0.5000-0.0000 ( 2534 PWs) bands (ev): -7.0322 -7.0314 -6.9941 -6.9938 -5.4261 -5.4247 -5.4151 -5.4143 1.8586 1.8609 2.5478 2.5495 3.2998 3.3019 3.3697 3.3711 3.7969 3.7975 3.8532 3.8548 4.9186 4.9207 4.9384 4.9416 5.5800 5.5800 5.8940 5.8976 6.2401 6.2406 6.4751 6.4797 13.0792 13.0808 13.8352 13.8376 14.1824 14.1840 14.4276 14.4295 k = 0.1974 0.5000-0.0000 ( 2530 PWs) bands (ev): -7.0120 -7.0112 -6.9736 -6.9732 -5.4498 -5.4483 -5.4375 -5.4367 1.8415 1.8439 2.5067 2.5084 3.2815 3.2835 3.3945 3.3959 3.7690 3.7695 3.7910 3.7926 4.9892 4.9909 5.0188 5.0220 5.5537 5.5539 5.8568 5.8599 6.2733 6.2734 6.5006 6.5053 13.1349 13.1365 13.8452 13.8476 14.2313 14.2331 14.4932 14.4952 k = 0.2105 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.9905 -6.9897 -6.9518 -6.9513 -5.4749 -5.4733 -5.4614 -5.4605 1.8248 1.8272 2.4680 2.4698 3.2626 3.2646 3.4214 3.4227 3.7281 3.7296 3.7446 3.7449 5.0522 5.0534 5.0966 5.0997 5.5326 5.5332 5.8188 5.8216 6.3061 6.3062 6.5258 6.5305 13.1919 13.1935 13.8569 13.8595 14.2847 14.2866 14.5615 14.5635 k = 0.2237 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.9678 -6.9669 -6.9287 -6.9282 -5.5013 -5.4997 -5.4865 -5.4856 1.8085 1.8110 2.4321 2.4338 3.2423 3.2443 3.4502 3.4515 3.6649 3.6664 3.7245 3.7247 5.1026 5.1033 5.1699 5.1731 5.5216 5.5227 5.7820 5.7845 6.3381 6.3384 6.5505 6.5552 13.2499 13.2515 13.8705 13.8731 14.3425 14.3446 14.6321 14.6340 k = 0.2368 0.5000-0.0000 ( 2538 PWs) bands (ev): -6.9439 -6.9430 -6.9044 -6.9039 -5.5291 -5.5274 -5.5130 -5.5121 1.7929 1.7954 2.3988 2.4006 3.2200 3.2220 3.4808 3.4820 3.6018 3.6032 3.7095 3.7096 5.1345 5.1346 5.2363 5.2395 5.5266 5.5281 5.7490 5.7512 6.3692 6.3696 6.5745 6.5791 13.3084 13.3100 13.8858 13.8885 14.4048 14.4070 14.7044 14.7064 k = 0.2500 0.5000-0.0000 ( 2546 PWs) bands (ev): -6.9189 -6.9179 -6.8789 -6.8784 -5.5581 -5.5563 -5.5407 -5.5397 1.7781 1.7806 2.3685 2.3702 3.1953 3.1972 3.5128 3.5137 3.5392 3.5409 3.7002 3.7002 5.1436 5.1439 5.2912 5.2945 5.5512 5.5531 5.7242 5.7261 6.3989 6.3994 6.5976 6.6021 13.3672 13.3687 13.9030 13.9058 14.4716 14.4739 14.7780 14.7798 k = 0.2632 0.5000-0.0000 ( 2542 PWs) bands (ev): -6.8926 -6.8916 -6.8523 -6.8517 -5.5882 -5.5865 -5.5696 -5.5686 1.7643 1.7668 2.3411 2.3428 3.1681 3.1700 3.4761 3.4771 3.5476 3.5491 3.6965 3.6966 5.1325 5.1330 5.3283 5.3317 5.5935 5.5955 5.7140 5.7157 6.4273 6.4278 6.6196 6.6240 13.4260 13.4274 13.9221 13.9249 14.5425 14.5450 14.8518 14.8535 k = 0.2763 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.8653 -6.8642 -6.8245 -6.8239 -5.6195 -5.6177 -5.5996 -5.5986 1.7515 1.7540 2.3167 2.3184 3.1386 3.1404 3.4146 3.4156 3.5832 3.5847 3.6986 3.6988 5.1069 5.1075 5.3414 5.3448 5.6475 5.6495 5.7244 5.7260 6.4541 6.4546 6.6403 6.6447 13.4845 13.4859 13.9429 13.9457 14.6173 14.6199 14.9244 14.9259 k = 0.2895 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.8369 -6.8358 -6.7956 -6.7950 -5.6518 -5.6500 -5.6307 -5.6297 1.7399 1.7423 2.2952 2.2969 3.1072 3.1089 3.3540 3.3549 3.6205 3.6219 3.7062 3.7063 5.0717 5.0723 5.3306 5.3338 5.7080 5.7099 5.7553 5.7570 6.4790 6.4795 6.6597 6.6639 13.5425 13.5439 13.9654 13.9682 14.6953 14.6980 14.9931 14.9944 k = 0.3026 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.8075 -6.8063 -6.7658 -6.7651 -5.6852 -5.6833 -5.6629 -5.6619 1.7295 1.7319 2.2767 2.2784 3.0745 3.0760 3.2945 3.2954 3.6594 3.6608 3.7187 3.7188 5.0305 5.0311 5.3017 5.3048 5.7714 5.7732 5.8008 5.8025 6.5021 6.5025 6.6776 6.6817 13.6000 13.6014 13.9896 13.9924 14.7755 14.7782 15.0530 15.0540 k = 0.3158 0.5000-0.0000 ( 2532 PWs) bands (ev): -6.7771 -6.7758 -6.7349 -6.7342 -5.7194 -5.7175 -5.6960 -5.6950 1.7203 1.7226 2.2612 2.2627 3.0409 3.0423 3.2365 3.2372 3.6996 3.7011 3.7357 3.7359 4.9854 4.9859 5.2617 5.2646 5.8355 5.8372 5.8541 5.8559 6.5232 6.5236 6.6939 6.6978 13.6567 13.6581 14.0153 14.0181 14.8567 14.8593 15.0967 15.0974 k = 0.3289 0.5000-0.0000 ( 2538 PWs) bands (ev): -6.7457 -6.7444 -6.7031 -6.7024 -5.7544 -5.7525 -5.7301 -5.7290 1.7123 1.7146 2.2484 2.2499 3.0071 3.0084 3.1801 3.1808 3.7413 3.7427 3.7568 3.7569 4.9375 4.9380 5.2148 5.2176 5.8989 5.9006 5.9106 5.9126 6.5422 6.5426 6.7084 6.7122 13.7127 13.7140 14.0423 14.0452 14.9365 14.9390 15.1198 15.1205 k = 0.3421 0.5000-0.0000 ( 2526 PWs) bands (ev): -6.7135 -6.7122 -6.6703 -6.6696 -5.7902 -5.7883 -5.7650 -5.7639 1.7056 1.7077 2.2385 2.2400 2.9737 2.9748 3.1256 3.1262 3.7815 3.7816 3.7842 3.7857 4.8877 4.8881 5.1638 5.1665 5.9609 5.9625 5.9679 5.9700 6.5590 6.5593 6.7211 6.7247 13.7677 13.7691 14.0706 14.0734 15.0115 15.0137 15.1267 15.1275 k = 0.3553 0.5000-0.0000 ( 2530 PWs) bands (ev): -6.6804 -6.6791 -6.6368 -6.6360 -5.8267 -5.8247 -5.8006 -5.7995 1.7000 1.7020 2.2313 2.2327 2.9410 2.9420 3.0731 3.0737 3.8094 3.8096 3.8284 3.8298 4.8366 4.8370 5.1102 5.1128 6.0204 6.0220 6.0242 6.0264 6.5735 6.5737 6.7319 6.7353 13.8218 13.8231 14.0999 14.1027 15.0764 15.0780 15.1235 15.1244 k = 0.3684 0.5000-0.0000 ( 2530 PWs) bands (ev): -6.6466 -6.6452 -6.6024 -6.6016 -5.8637 -5.8618 -5.8369 -5.8359 1.6955 1.6973 2.2265 2.2278 2.9096 2.9104 3.0231 3.0235 3.8403 3.8405 3.8736 3.8751 4.7845 4.7849 5.0551 5.0576 6.0771 6.0784 6.0789 6.0810 6.5857 6.5858 6.7409 6.7441 13.8746 13.8760 14.1298 14.1325 15.1141 15.1153 15.1239 15.1249 k = 0.3816 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.6121 -6.6107 -6.5673 -6.5665 -5.9012 -5.8992 -5.8739 -5.8728 1.6919 1.6937 2.2241 2.2253 2.8798 2.8805 2.9757 2.9761 3.8739 3.8740 3.9197 3.9212 4.7318 4.7321 4.9991 5.0014 6.1302 6.1302 6.1324 6.1333 6.5955 6.5956 6.7479 6.7509 13.9261 13.9275 14.1601 14.1627 15.1011 15.1023 15.1482 15.1482 k = 0.3947 0.5000-0.0000 ( 2534 PWs) bands (ev): -6.5771 -6.5756 -6.5315 -6.5307 -5.9390 -5.9371 -5.9113 -5.9103 1.6893 1.6908 2.2238 2.2249 2.8521 2.8527 2.9313 2.9316 3.9098 3.9099 3.9665 3.9681 4.6787 4.6790 4.9428 4.9451 6.1788 6.1794 6.1823 6.1826 6.6030 6.6031 6.7531 6.7559 13.9759 13.9772 14.1903 14.1927 15.0856 15.0869 15.1488 15.1496 k = 0.4079 0.5000-0.0000 ( 2528 PWs) bands (ev): -6.5415 -6.5400 -6.4952 -6.4943 -5.9770 -5.9751 -5.9492 -5.9482 1.6874 1.6888 2.2252 2.2262 2.8267 2.8273 2.8902 2.8904 3.9479 3.9481 4.0139 4.0154 4.6255 4.6258 4.8868 4.8890 6.2238 6.2247 6.2283 6.2284 6.6082 6.6083 6.7567 6.7592 14.0236 14.0248 14.2198 14.2221 15.0687 15.0700 15.1328 15.1340 k = 0.4211 0.5000-0.0000 ( 2526 PWs) bands (ev): -6.5056 -6.5041 -6.4583 -6.4574 -6.0150 -6.0132 -5.9875 -5.9865 1.6861 1.6874 2.2281 2.2290 2.8041 2.8045 2.8529 2.8530 3.9881 3.9882 4.0612 4.0627 4.5723 4.5725 4.8316 4.8337 6.2648 6.2657 6.2697 6.2697 6.6113 6.6115 6.7586 6.7609 14.0685 14.0697 14.2481 14.2502 15.0512 15.0525 15.1075 15.1089 k = 0.4342 0.5000-0.0000 ( 2522 PWs) bands (ev): -6.4697 -6.4681 -6.4210 -6.4201 -6.0529 -6.0510 -6.0260 -6.0250 1.6854 1.6864 2.2319 2.2327 2.7844 2.7847 2.8198 2.8199 4.0300 4.0301 4.1080 4.1095 4.5193 4.5195 4.7780 4.7799 6.3014 6.3023 6.3061 6.3062 6.6124 6.6126 6.7592 6.7612 14.1098 14.1110 14.2744 14.2763 15.0341 15.0352 15.0783 15.0797 k = 0.4474 0.5000-0.0000 ( 2520 PWs) bands (ev): -6.4340 -6.4325 -6.3834 -6.3825 -6.0901 -6.0883 -6.0646 -6.0636 1.6850 1.6859 2.2362 2.2369 2.7679 2.7682 2.7916 2.7916 4.0736 4.0737 4.1534 4.1547 4.4667 4.4668 4.7271 4.7288 6.3330 6.3338 6.3372 6.3373 6.6118 6.6120 6.7588 6.7604 14.1466 14.1477 14.2979 14.2995 15.0181 15.0192 15.0492 15.0505 k = 0.4605 0.5000-0.0000 ( 2520 PWs) bands (ev): -6.3993 -6.3979 -6.3457 -6.3448 -6.1259 -6.1242 -6.1030 -6.1020 1.6849 1.6855 2.2405 2.2410 2.7549 2.7551 2.7687 2.7687 4.1187 4.1188 4.1955 4.1968 4.4145 4.4147 4.6805 4.6820 6.3590 6.3596 6.3623 6.3625 6.6101 6.6103 6.7578 6.7591 14.1776 14.1784 14.3176 14.3189 15.0043 15.0052 15.0232 15.0242 k = 0.4737 0.5000-0.0000 ( 2516 PWs) bands (ev): -6.3672 -6.3659 -6.3086 -6.3077 -6.1587 -6.1573 -6.1407 -6.1397 1.6849 1.6853 2.2441 2.2444 2.7454 2.7456 2.7518 2.7518 4.1652 4.1653 4.2318 4.2328 4.3630 4.3632 4.6413 4.6425 6.3785 6.3788 6.3809 6.3811 6.6080 6.6082 6.7567 6.7576 14.2013 14.2019 14.3326 14.3335 14.9935 14.9942 15.0027 15.0034 k = 0.4868 0.5000-0.0000 ( 2512 PWs) bands (ev): -6.3414 -6.3405 -6.2739 -6.2731 -6.1846 -6.1836 -6.1756 -6.1747 1.6850 1.6852 2.2465 2.2467 2.7396 2.7397 2.7415 2.7416 4.2129 4.2130 4.2576 4.2582 4.3124 4.3125 4.6139 4.6146 6.3906 6.3907 6.3926 6.3927 6.6063 6.6064 6.7560 6.7564 14.2163 14.2166 14.3421 14.3426 14.9864 14.9868 14.9900 14.9902 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -6.3303 -6.3303 -6.2539 -6.2539 -6.1955 -6.1955 -6.1944 -6.1944 1.6851 1.6851 2.2475 2.2475 2.7374 2.7374 2.7384 2.7384 4.2570 4.2570 4.2669 4.2669 4.2680 4.2680 4.6042 4.6042 6.3947 6.3947 6.3967 6.3967 6.6057 6.6057 6.7558 6.7558 14.2215 14.2215 14.3456 14.3456 14.9836 14.9836 14.9862 14.9862 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -6.3303 -6.3303 -6.2539 -6.2539 -6.1955 -6.1955 -6.1944 -6.1944 1.6851 1.6851 2.2475 2.2475 2.7374 2.7374 2.7384 2.7384 4.2570 4.2570 4.2669 4.2669 4.2680 4.2680 4.6042 4.6042 6.3947 6.3947 6.3967 6.3967 6.6057 6.6057 6.7558 6.7558 14.2215 14.2215 14.3456 14.3456 14.9836 14.9836 14.9862 14.9862 k = 0.4906 0.4906-0.0000 ( 2512 PWs) bands (ev): -6.3434 -6.3423 -6.2695 -6.2692 -6.1944 -6.1943 -6.1680 -6.1665 1.6850 1.6852 2.2465 2.2467 2.7382 2.7382 2.7432 2.7432 4.2080 4.2081 4.2679 4.2679 4.3067 4.3072 4.6144 4.6151 6.3903 6.3905 6.3925 6.3928 6.6062 6.6063 6.7560 6.7564 14.2156 14.2160 14.3427 14.3431 14.9806 14.9809 14.9960 14.9960 k = 0.4811 0.4811-0.0000 ( 2516 PWs) bands (ev): -6.3811 -6.3796 -6.2803 -6.2803 -6.1925 -6.1924 -6.1207 -6.1188 1.6849 1.6854 2.2441 2.2444 2.7391 2.7393 2.7586 2.7586 4.1476 4.1480 4.2693 4.2693 4.3399 4.3407 4.6446 4.6459 6.3774 6.3777 6.3815 6.3820 6.6066 6.6067 6.7578 6.7586 14.1945 14.1950 14.3408 14.3416 14.9686 14.9691 15.0264 15.0265 k = 0.4717 0.4717-0.0000 ( 2520 PWs) bands (ev): -6.4320 -6.4303 -6.2816 -6.2816 -6.1893 -6.1891 -6.0704 -6.0683 1.6849 1.6856 2.2407 2.2412 2.7407 2.7410 2.7837 2.7837 4.0834 4.0839 4.2718 4.2718 4.3637 4.3647 4.6908 4.6925 6.3576 6.3579 6.3639 6.3646 6.6036 6.6037 6.7628 6.7638 14.1533 14.1538 14.3496 14.3504 14.9485 14.9491 15.0707 15.0709 k = 0.4623 0.4623-0.0000 ( 2520 PWs) bands (ev): -6.4877 -6.4861 -6.2787 -6.2787 -6.1849 -6.1847 -6.0199 -6.0178 1.6851 1.6860 2.2370 2.2377 2.7430 2.7433 2.8174 2.8175 4.0172 4.0177 4.2751 4.2751 4.3811 4.3822 4.7481 4.7500 6.3328 6.3331 6.3397 6.3406 6.5940 6.5945 6.7723 6.7733 14.0951 14.0954 14.3709 14.3717 14.9204 14.9211 15.1224 15.1227 k = 0.4528 0.4528-0.0000 ( 2518 PWs) bands (ev): -6.5455 -6.5440 -6.2735 -6.2735 -6.1793 -6.1789 -5.9703 -5.9680 1.6856 1.6867 2.2338 2.2346 2.7458 2.7462 2.8589 2.8590 3.9503 3.9508 4.2795 4.2795 4.3948 4.3960 4.8124 4.8144 6.3045 6.3048 6.3093 6.3105 6.5766 6.5775 6.7864 6.7873 14.0255 14.0257 14.4027 14.4035 14.8842 14.8851 15.1747 15.1751 k = 0.4434 0.4434-0.0000 ( 2522 PWs) bands (ev): -6.6046 -6.6032 -6.2666 -6.2665 -6.1724 -6.1720 -5.9219 -5.9195 1.6865 1.6877 2.2316 2.2325 2.7491 2.7497 2.9071 2.9073 3.8836 3.8841 4.2847 4.2847 4.4068 4.4080 4.8807 4.8829 6.2726 6.2730 6.2747 6.2752 6.5514 6.5529 6.8042 6.8050 13.9487 13.9488 14.4430 14.4437 14.8401 14.8411 15.2199 15.2204 k = 0.4340 0.4340-0.0000 ( 2524 PWs) bands (ev): -6.6643 -6.6630 -6.2582 -6.2581 -6.1642 -6.1638 -5.8750 -5.8725 1.6879 1.6893 2.2310 2.2320 2.7530 2.7536 2.9611 2.9614 3.8178 3.8183 4.2909 4.2909 4.4183 4.4195 4.9513 4.9536 6.2313 6.2327 6.2419 6.2420 6.5195 6.5215 6.8244 6.8251 13.8672 13.8672 14.4903 14.4911 14.7880 14.7891 15.2472 15.2479 k = 0.4245 0.4245-0.0000 ( 2534 PWs) bands (ev): -6.7245 -6.7232 -6.2483 -6.2482 -6.1549 -6.1544 -5.8298 -5.8271 1.6899 1.6914 2.2324 2.2334 2.7573 2.7579 3.0200 3.0204 3.7536 3.7540 4.2978 4.2979 4.4297 4.4310 5.0230 5.0253 6.1850 6.1866 6.2083 6.2084 6.4816 6.4841 6.8461 6.8467 13.7826 13.7827 14.5438 14.5445 14.7283 14.7294 15.2423 15.2432 k = 0.4151 0.4151-0.0000 ( 2538 PWs) bands (ev): -6.7849 -6.7837 -6.2371 -6.2369 -6.1443 -6.1438 -5.7863 -5.7836 1.6924 1.6941 2.2360 2.2371 2.7619 2.7627 3.0825 3.0831 3.6920 3.6923 4.3057 4.3057 4.4417 4.4430 5.0947 5.0971 6.1350 6.1367 6.1738 6.1739 6.4388 6.4417 6.8684 6.8689 13.6960 13.6962 14.6022 14.6030 14.6611 14.6623 15.1963 15.1976 k = 0.4057 0.4057-0.0000 ( 2536 PWs) bands (ev): -6.8453 -6.8442 -6.2246 -6.2244 -6.1326 -6.1320 -5.7446 -5.7418 1.6954 1.6972 2.2422 2.2435 2.7668 2.7677 3.1472 3.1479 3.6344 3.6346 4.3144 4.3145 4.4544 4.4558 5.1657 5.1682 6.0820 6.0839 6.1387 6.1388 6.3915 6.3948 6.8909 6.8914 13.6082 13.6085 14.5867 14.5879 14.6648 14.6655 15.1148 15.1162 k = 0.3962 0.3962-0.0000 ( 2536 PWs) bands (ev): -6.9057 -6.9047 -6.2108 -6.2105 -6.1198 -6.1191 -5.7050 -5.7021 1.6987 1.7006 2.2513 2.2527 2.7719 2.7728 3.2107 3.2116 3.5837 3.5838 4.3239 4.3239 4.4679 4.4693 5.2348 5.2374 6.0274 6.0295 6.1033 6.1034 6.3405 6.3442 6.9133 6.9137 13.5196 13.5199 14.5057 14.5068 14.7301 14.7309 15.0099 15.0115 k = 0.3868 0.3868-0.0000 ( 2536 PWs) bands (ev): -6.9658 -6.9649 -6.1958 -6.1955 -6.1058 -6.1051 -5.6673 -5.6644 1.7020 1.7040 2.2634 2.2650 2.7771 2.7781 3.2656 3.2669 3.5472 3.5474 4.3341 4.3342 4.4823 4.4838 5.3005 5.3032 5.9731 5.9753 6.0676 6.0677 6.2864 6.2905 6.9352 6.9356 13.4305 13.4310 14.4184 14.4195 14.7965 14.7970 14.8916 14.8931 k = 0.3774 0.3774-0.0000 ( 2540 PWs) bands (ev): -7.0257 -7.0248 -6.1796 -6.1793 -6.0908 -6.0900 -5.6317 -5.6288 1.7050 1.7070 2.2790 2.2808 2.7821 2.7832 3.2964 3.2977 3.5405 3.5408 4.3451 4.3451 4.4977 4.4993 5.3604 5.3632 5.9219 5.9242 6.0318 6.0318 6.2298 6.2342 6.9566 6.9569 13.3412 13.3418 14.3253 14.3263 14.7617 14.7642 14.8642 14.8659 k = 0.3679 0.3679-0.0000 ( 2538 PWs) bands (ev): -7.0851 -7.0843 -6.1622 -6.1618 -6.0747 -6.0738 -5.5983 -5.5952 1.7074 1.7094 2.2983 2.3003 2.7870 2.7882 3.2906 3.2918 3.5760 3.5761 4.3566 4.3567 4.5141 4.5158 5.4103 5.4133 5.8784 5.8807 5.9960 5.9960 6.1711 6.1759 6.9773 6.9775 13.2520 13.2527 14.2269 14.2279 14.6297 14.6320 14.9240 14.9257 k = 0.3585 0.3585-0.0000 ( 2550 PWs) bands (ev): -7.1440 -7.1432 -6.1438 -6.1433 -6.0576 -6.0567 -5.5669 -5.5638 1.7086 1.7105 2.3216 2.3238 2.7915 2.7927 3.2601 3.2611 3.6414 3.6416 4.3688 4.3689 4.5315 4.5333 5.4431 5.4463 5.8501 5.8524 5.9603 5.9604 6.1109 6.1160 6.9971 6.9974 13.1630 13.1637 14.1238 14.1247 14.4936 14.4959 14.9521 14.9533 k = 0.3491 0.3491-0.0000 ( 2542 PWs) bands (ev): -7.2022 -7.2015 -6.1242 -6.1237 -6.0395 -6.0385 -5.5377 -5.5346 1.7082 1.7100 2.3491 2.3515 2.7955 2.7969 3.2200 3.2208 3.7214 3.7218 4.3815 4.3816 4.5500 4.5519 5.4512 5.4546 5.8452 5.8476 5.9249 5.9251 6.0498 6.0553 7.0162 7.0164 13.0743 13.0752 14.0167 14.0174 14.3553 14.3576 14.8971 14.8982 k = 0.3396 0.3396-0.0000 ( 2546 PWs) bands (ev): -7.2598 -7.2591 -6.1036 -6.1031 -6.0205 -6.0195 -5.5106 -5.5075 1.7058 1.7075 2.3811 2.3837 2.7989 2.8003 3.1772 3.1778 3.8089 3.8095 4.3947 4.3948 4.5696 4.5717 5.4328 5.4364 5.8659 5.8683 5.8897 5.8900 5.9884 5.9942 7.0343 7.0345 12.9861 12.9870 13.9059 13.9065 14.2156 14.2180 14.8062 14.8082 k = 0.3302 0.3302-0.0000 ( 2546 PWs) bands (ev): -7.3165 -7.3159 -6.0820 -6.0814 -6.0006 -5.9995 -5.4857 -5.4825 1.7009 1.7026 2.4175 2.4205 2.8014 2.8028 3.1345 3.1349 3.9009 3.9015 4.4082 4.4084 4.5904 4.5927 5.3949 5.3985 5.8546 5.8551 5.9061 5.9085 5.9274 5.9335 7.0515 7.0516 12.8983 12.8993 13.7920 13.7925 14.0752 14.0777 14.7074 14.7096 k = 0.3208 0.3208-0.0000 ( 2546 PWs) bands (ev): -7.3724 -7.3719 -6.0594 -6.0589 -5.9799 -5.9788 -5.4627 -5.4595 1.6933 1.6949 2.4584 2.4616 2.8029 2.8044 3.0932 3.0935 3.9955 3.9962 4.4222 4.4224 4.6124 4.6150 5.3459 5.3498 5.8193 5.8201 5.8677 5.8742 5.9577 5.9602 7.0677 7.0679 12.8111 12.8122 13.6757 13.6761 13.9347 13.9371 14.6050 14.6073 k = 0.3113 0.3113-0.0000 ( 2538 PWs) bands (ev): -7.4274 -7.4269 -6.0360 -6.0354 -5.9583 -5.9572 -5.4418 -5.4386 1.6828 1.6843 2.5034 2.5069 2.8031 2.8046 3.0543 3.0544 4.0917 4.0925 4.4364 4.4366 4.6358 4.6386 5.2922 5.2962 5.7826 5.7833 5.8115 5.8180 6.0154 6.0179 7.0831 7.0833 12.7246 12.7257 13.5573 13.5575 13.7944 13.7969 14.5002 14.5025 k = 0.3019 0.3019-0.0000 ( 2542 PWs) bands (ev): -7.4813 -7.4809 -6.0117 -6.0111 -5.9361 -5.9349 -5.4229 -5.4197 1.6693 1.6706 2.5520 2.5558 2.8019 2.8034 3.0183 3.0184 4.1882 4.1888 4.4508 4.4510 4.6606 4.6638 5.2376 5.2418 5.7387 5.7401 5.7655 5.7700 6.0758 6.0784 7.0975 7.0976 12.6386 12.6399 13.4373 13.4375 13.6548 13.6573 14.3935 14.3957 k = 0.2925 0.2925-0.0000 ( 2538 PWs) bands (ev): -7.5342 -7.5338 -5.9866 -5.9860 -5.9132 -5.9120 -5.4058 -5.4026 1.6526 1.6538 2.6030 2.6071 2.7990 2.8006 2.9863 2.9866 4.2834 4.2840 4.4653 4.4655 4.6870 4.6907 5.1853 5.1897 5.6865 5.6901 5.7299 5.7323 6.1376 6.1402 7.1109 7.1110 12.5534 12.5548 13.3163 13.3163 13.5161 13.5186 14.2850 14.2871 k = 0.2830 0.2830-0.0000 ( 2540 PWs) bands (ev): -7.5859 -7.5855 -5.9609 -5.9603 -5.8897 -5.8885 -5.3906 -5.3874 1.6329 1.6340 2.6541 2.6585 2.7943 2.7959 2.9605 2.9610 4.3755 4.3758 4.4798 4.4801 4.7147 4.7191 5.1383 5.1430 5.6341 5.6386 5.6980 5.6995 6.1995 6.2021 7.1233 7.1234 12.4689 12.4703 13.1944 13.1945 13.3787 13.3813 14.1749 14.1769 k = 0.2736 0.2736-0.0000 ( 2536 PWs) bands (ev): -7.6364 -7.6361 -5.9345 -5.9339 -5.8657 -5.8644 -5.3771 -5.3740 1.6103 1.6113 2.7001 2.7048 2.7877 2.7893 2.9456 2.9462 4.4617 4.4617 4.4942 4.4945 4.7427 4.7479 5.1015 5.1064 5.5840 5.5890 5.6677 5.6688 6.2609 6.2636 7.1348 7.1349 12.3851 12.3866 13.0722 13.0724 13.2429 13.2454 14.0634 14.0653 k = 0.2642 0.2642-0.0000 ( 2530 PWs) bands (ev): -7.6857 -7.6854 -5.9076 -5.9069 -5.8412 -5.8399 -5.3653 -5.3622 1.5849 1.5859 2.7319 2.7363 2.7789 2.7806 2.9508 2.9511 4.5086 4.5089 4.5383 4.5390 4.7672 4.7730 5.0823 5.0872 5.5370 5.5422 5.6388 5.6396 6.3215 6.3242 7.1453 7.1454 12.3020 12.3036 12.9501 12.9505 13.1089 13.1114 13.9505 13.9523 k = 0.2547 0.2547-0.0000 ( 2524 PWs) bands (ev): -7.7336 -7.7333 -5.8801 -5.8795 -5.8163 -5.8150 -5.3550 -5.3519 1.5571 1.5579 2.7414 2.7449 2.7679 2.7695 2.9831 2.9837 4.5226 4.5230 4.6030 4.6043 4.7814 4.7872 5.0911 5.0952 5.4935 5.4989 5.6111 5.6118 6.3810 6.3837 7.1550 7.1551 12.2197 12.2214 12.8286 12.8290 12.9768 12.9793 13.8364 13.8381 k = 0.2453 0.2453-0.0000 ( 2524 PWs) bands (ev): -7.7802 -7.7800 -5.8523 -5.8516 -5.7911 -5.7898 -5.3462 -5.3431 1.5269 1.5277 2.7321 2.7348 2.7546 2.7561 3.0381 3.0395 4.5364 4.5368 4.6544 4.6566 4.7812 4.7865 5.1331 5.1358 5.4538 5.4592 5.5847 5.5853 6.4390 6.4418 7.1639 7.1639 12.1381 12.1399 12.7078 12.7084 12.8471 12.8495 13.7212 13.7228 k = 0.2358 0.2358-0.0000 ( 2528 PWs) bands (ev): -7.8254 -7.8252 -5.8242 -5.8235 -5.7657 -5.7644 -5.3387 -5.3357 1.4948 1.4955 2.7128 2.7149 2.7388 2.7403 3.1068 3.1088 4.5497 4.5501 4.6908 4.6941 4.7735 4.7787 5.2026 5.2039 5.4179 5.4234 5.5596 5.5601 6.4956 6.4983 7.1719 7.1720 12.0574 12.0592 12.5882 12.5888 12.7198 12.7222 13.6051 13.6066 k = 0.2264 0.2264-0.0000 ( 2528 PWs) bands (ev): -7.8691 -7.8689 -5.7958 -5.7951 -5.7402 -5.7389 -5.3325 -5.3296 1.4610 1.4616 2.6886 2.6903 2.7207 2.7222 3.1835 3.1859 4.5626 4.5630 4.7039 4.7075 4.7770 4.7816 5.2899 5.2901 5.3864 5.3918 5.5360 5.5364 6.5505 6.5532 7.1792 7.1792 11.9775 11.9793 12.4700 12.4708 12.5952 12.5975 13.4882 13.4896 k = 0.2170 0.2170-0.0000 ( 2532 PWs) bands (ev): -7.9113 -7.9112 -5.7673 -5.7666 -5.7146 -5.7133 -5.3275 -5.3246 1.4258 1.4264 2.6619 2.6633 2.7003 2.7017 3.2654 3.2680 4.5750 4.5753 4.6937 4.6963 4.7993 4.8024 5.3589 5.3643 5.3872 5.3875 5.5137 5.5141 6.6036 6.6062 7.1856 7.1857 11.8984 11.9003 12.3537 12.3545 12.4734 12.4757 13.3708 13.3721 k = 0.2075 0.2075-0.0000 ( 2542 PWs) bands (ev): -7.9520 -7.9519 -5.7387 -5.7381 -5.6890 -5.6877 -5.3235 -5.3207 1.3895 1.3900 2.6338 2.6349 2.6777 2.6790 3.3507 3.3534 4.5867 4.5871 4.6758 4.6778 4.8272 4.8295 5.3357 5.3411 5.4905 5.4913 5.4930 5.4933 6.6547 6.6573 7.1912 7.1913 11.8203 11.8222 12.2394 12.2403 12.3546 12.3568 13.2530 13.2542 k = 0.1981 0.1981-0.0000 ( 2542 PWs) bands (ev): -7.9911 -7.9910 -5.7103 -5.7096 -5.6635 -5.6623 -5.3204 -5.3177 1.3524 1.3528 2.6048 2.6057 2.6531 2.6543 3.4385 3.4413 4.5978 4.5982 4.6575 4.6593 4.8558 4.8578 5.3166 5.3219 5.4738 5.4741 5.5978 5.5989 6.7039 6.7065 7.1963 7.1963 11.7433 11.7452 12.1276 12.1285 12.2390 12.2411 13.1352 13.1363 k = 0.1887 0.1887-0.0000 ( 2536 PWs) bands (ev): -8.0287 -8.0286 -5.6820 -5.6813 -5.6383 -5.6371 -5.3182 -5.3156 1.3148 1.3152 2.5752 2.5760 2.6267 2.6278 3.5278 3.5307 4.6083 4.6086 4.6413 4.6430 4.8843 4.8860 5.3015 5.3066 5.4562 5.4563 5.7073 5.7086 6.7511 6.7536 7.2007 7.2007 11.6674 11.6693 12.0184 12.0194 12.1267 12.1287 13.0177 13.0187 k = 0.1792 0.1792-0.0000 ( 2534 PWs) bands (ev): -8.0645 -8.0644 -5.6540 -5.6533 -5.6134 -5.6122 -5.3168 -5.3143 1.2769 1.2772 2.5454 2.5461 2.5987 2.5997 3.6182 3.6210 4.6179 4.6183 4.6279 4.6296 4.9122 4.9140 5.2900 5.2950 5.4402 5.4403 5.8178 5.8191 6.7961 6.7986 7.2045 7.2045 11.5929 11.5947 11.9122 11.9132 12.0178 12.0196 12.9008 12.9016 k = 0.1698 0.1698-0.0000 ( 2534 PWs) bands (ev): -8.0987 -8.0987 -5.6264 -5.6258 -5.5890 -5.5878 -5.3160 -5.3136 1.2390 1.2393 2.5155 2.5161 2.5695 2.5703 3.7088 3.7116 4.6176 4.6189 4.6272 4.6272 4.9399 4.9417 5.2819 5.2868 5.4258 5.4259 5.9283 5.9297 6.8390 6.8414 7.2077 7.2077 11.5199 11.5217 11.8092 11.8103 11.9123 11.9140 12.7848 12.7856 k = 0.1604 0.1604-0.0000 ( 2538 PWs) bands (ev): -8.1313 -8.1312 -5.5994 -5.5987 -5.5651 -5.5639 -5.3158 -5.3135 1.2014 1.2016 2.4858 2.4862 2.5392 2.5400 3.7991 3.8017 4.6103 4.6117 4.6353 4.6354 4.9675 4.9692 5.2769 5.2817 5.4131 5.4131 6.0381 6.0395 6.8796 6.8819 7.2103 7.2103 11.4487 11.4504 11.7097 11.7108 11.8103 11.8118 12.6701 12.6708 k = 0.1509 0.1509-0.0000 ( 2534 PWs) bands (ev): -8.1620 -8.1620 -5.5730 -5.5723 -5.5418 -5.5406 -5.3161 -5.3139 1.1643 1.1645 2.4564 2.4568 2.5084 2.5090 3.8883 3.8908 4.6061 4.6074 4.6427 4.6427 4.9949 4.9967 5.2748 5.2795 5.4019 5.4020 6.1469 6.1484 6.9181 6.9203 7.2125 7.2125 11.3796 11.3812 11.6140 11.6151 11.7119 11.7133 12.5573 12.5579 k = 0.1415 0.1415-0.0000 ( 2530 PWs) bands (ev): -8.1911 -8.1910 -5.5473 -5.5467 -5.5192 -5.5181 -5.3167 -5.3147 1.1279 1.1281 2.4276 2.4280 2.4773 2.4778 3.9757 3.9781 4.6045 4.6057 4.6493 4.6493 5.0223 5.0242 5.2752 5.2796 5.3923 5.3924 6.2537 6.2552 6.9542 6.9563 7.2142 7.2142 11.3129 11.3144 11.5224 11.5235 11.6172 11.6183 12.4467 12.4472 k = 0.1321 0.1321-0.0000 ( 2538 PWs) bands (ev): -8.2183 -8.2183 -5.5226 -5.5220 -5.4975 -5.4965 -5.3177 -5.3158 1.0926 1.0928 2.3997 2.3999 2.4462 2.4467 4.0607 4.0629 4.6052 4.6064 4.6551 4.6551 5.0499 5.0517 5.2776 5.2819 5.3841 5.3842 6.3580 6.3595 6.9880 6.9900 7.2156 7.2156 11.2489 11.2503 11.4351 11.4362 11.5261 11.5271 12.3388 12.3393 k = 0.1226 0.1226-0.0000 ( 2534 PWs) bands (ev): -8.2438 -8.2438 -5.4988 -5.4983 -5.4767 -5.4757 -5.3190 -5.3172 1.0585 1.0587 2.3727 2.3729 2.4156 2.4160 4.1425 4.1445 4.6081 4.6092 4.6601 4.6602 5.0776 5.0795 5.2818 5.2859 5.3773 5.3775 6.4594 6.4609 7.0195 7.0214 7.2166 7.2166 11.1880 11.1894 11.3524 11.3534 11.4389 11.4397 12.2342 12.2346 k = 0.1132 0.1132-0.0000 ( 2526 PWs) bands (ev): -8.2675 -8.2674 -5.4763 -5.4758 -5.4570 -5.4561 -5.3204 -5.3187 1.0259 1.0260 2.3470 2.3472 2.3858 2.3861 4.2202 4.2220 4.6127 4.6137 4.6644 4.6645 5.1055 5.1075 5.2876 5.2915 5.3718 5.3720 6.5572 6.5586 7.0486 7.0504 7.2173 7.2173 11.1307 11.1319 11.2745 11.2755 11.3556 11.3562 12.1334 12.1337 k = 0.1038 0.1038-0.0000 ( 2528 PWs) bands (ev): -8.2893 -8.2893 -5.4549 -5.4545 -5.4384 -5.4376 -5.3219 -5.3204 0.9950 0.9951 2.3227 2.3228 2.3571 2.3573 4.2933 4.2949 4.6185 4.6195 4.6680 4.6681 5.1337 5.1357 5.2943 5.2980 5.3674 5.3676 6.6508 6.6521 7.0754 7.0770 7.2177 7.2177 11.0772 11.0783 11.2017 11.2027 11.2765 11.2769 12.0369 12.0372 k = 0.0943 0.0943-0.0000 ( 2524 PWs) bands (ev): -8.3093 -8.3093 -5.4350 -5.4346 -5.4211 -5.4203 -5.3235 -5.3221 0.9659 0.9660 2.2999 2.3000 2.3297 2.3299 4.3611 4.3625 4.6254 4.6263 4.6710 4.6711 5.1620 5.1640 5.3018 5.3053 5.3641 5.3643 6.7394 6.7407 7.0997 7.1013 7.2179 7.2179 11.0280 11.0290 11.1343 11.1353 11.2017 11.2020 11.9454 11.9456 k = 0.0849 0.0849-0.0000 ( 2528 PWs) bands (ev): -8.3274 -8.3274 -5.4166 -5.4162 -5.4051 -5.4044 -5.3251 -5.3238 0.9390 0.9390 2.2789 2.2790 2.3041 2.3042 4.4228 4.4239 4.6329 4.6337 4.6733 4.6735 5.1903 5.1923 5.3098 5.3129 5.3616 5.3619 6.8226 6.8238 7.1217 7.1231 7.2180 7.2180 10.9833 10.9842 11.0725 11.0734 11.1318 11.1319 11.8594 11.8596 k = 0.0755 0.0755-0.0000 ( 2532 PWs) bands (ev): -8.3437 -8.3436 -5.3997 -5.3994 -5.3905 -5.3899 -5.3267 -5.3255 0.9143 0.9143 2.2597 2.2598 2.2804 2.2805 4.4780 4.4790 4.6406 4.6413 4.6752 4.6754 5.2183 5.2203 5.3179 5.3207 5.3599 5.3601 6.8995 6.9006 7.1413 7.1426 7.2179 7.2180 10.9434 10.9441 11.0165 11.0173 11.0670 11.0671 11.7796 11.7797 k = 0.0660 0.0660-0.0000 ( 2526 PWs) bands (ev): -8.3580 -8.3580 -5.3846 -5.3844 -5.3774 -5.3769 -5.3281 -5.3271 0.8921 0.8921 2.2426 2.2426 2.2589 2.2590 4.5266 4.5274 4.6483 4.6489 4.6767 4.6768 5.2456 5.2475 5.3258 5.3284 5.3587 5.3590 6.9696 6.9705 7.1586 7.1598 7.2178 7.2179 10.9085 10.9091 10.9665 10.9673 11.0080 11.0080 11.7066 11.7067 k = 0.0566 0.0566-0.0000 ( 2530 PWs) bands (ev): -8.3705 -8.3705 -5.3713 -5.3711 -5.3659 -5.3655 -5.3294 -5.3286 0.8725 0.8725 2.2275 2.2275 2.2398 2.2398 4.5682 4.5688 4.6557 4.6562 4.6778 4.6779 5.2716 5.2732 5.3333 5.3355 5.3580 5.3582 7.0319 7.0328 7.1734 7.1745 7.2178 7.2178 10.8785 10.8790 10.9228 10.9235 10.9552 10.9552 11.6412 11.6413 k = 0.0472 0.0472-0.0000 ( 2522 PWs) bands (ev): -8.3811 -8.3810 -5.3599 -5.3598 -5.3561 -5.3557 -5.3306 -5.3299 0.8557 0.8557 2.2146 2.2146 2.2234 2.2234 4.6030 4.6034 4.6624 4.6628 4.6786 4.6787 5.2954 5.2969 5.3401 5.3420 5.3577 5.3579 7.0861 7.0868 7.1860 7.1869 7.2181 7.2181 10.8536 10.8540 10.8855 10.8861 10.9092 10.9093 11.5841 11.5842 k = 0.0377 0.0377-0.0000 ( 2522 PWs) bands (ev): -8.3897 -8.3897 -5.3505 -5.3505 -5.3479 -5.3476 -5.3316 -5.3310 0.8417 0.8417 2.2040 2.2040 2.2097 2.2097 4.6310 4.6313 4.6682 4.6685 4.6793 4.6794 5.3164 5.3176 5.3460 5.3475 5.3575 5.3577 7.1310 7.1316 7.1961 7.1968 7.2184 7.2184 10.8337 10.8340 10.8547 10.8552 10.8707 10.8708 11.5361 11.5361 k = 0.0283 0.0283-0.0000 ( 2518 PWs) bands (ev): -8.3964 -8.3964 -5.3432 -5.3432 -5.3414 -5.3413 -5.3323 -5.3319 0.8307 0.8307 2.1956 2.1956 2.1989 2.1989 4.6523 4.6525 4.6728 4.6731 4.6799 4.6800 5.3337 5.3347 5.3509 5.3520 5.3575 5.3577 7.1662 7.1666 7.2041 7.2046 7.2192 7.2192 10.8185 10.8187 10.8307 10.8310 10.8401 10.8402 11.4977 11.4977 k = 0.0189 0.0189-0.0000 ( 2517 PWs) bands (ev): -8.4013 -8.4013 -5.3380 -5.3379 -5.3368 -5.3367 -5.3327 -5.3325 0.8229 0.8229 2.1897 2.1897 2.1911 2.1911 4.6673 4.6674 4.6760 4.6762 4.6807 4.6808 5.3467 5.3474 5.3545 5.3553 5.3576 5.3577 7.1897 7.1900 7.2111 7.2114 7.2203 7.2203 10.8078 10.8079 10.8133 10.8136 10.8181 10.8181 11.4698 11.4698 k = 0.0094 0.0094-0.0000 ( 2517 PWs) bands (ev): -8.4042 -8.4042 -5.3350 -5.3349 -5.3344 -5.3343 -5.3325 -5.3325 0.8181 0.8181 2.1861 2.1861 2.1864 2.1864 4.6757 4.6757 4.6776 4.6777 4.6821 4.6821 5.3548 5.3552 5.3568 5.3571 5.3577 5.3577 7.2004 7.2005 7.2184 7.2185 7.2215 7.2215 10.8011 10.8012 10.8026 10.8027 10.8054 10.8054 11.4528 11.4528 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4051 -8.4051 -5.3339 -5.3339 -5.3339 -5.3339 -5.3321 -5.3321 0.8165 0.8165 2.1849 2.1849 2.1849 2.1849 4.6780 4.6780 4.6780 4.6780 4.6831 4.6831 5.3575 5.3575 5.3575 5.3575 5.3580 5.3580 7.2028 7.2028 7.2219 7.2219 7.2219 7.2219 10.7987 10.7987 10.7987 10.7987 10.8018 10.8018 11.4471 11.4471 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4051 -8.4051 -5.3339 -5.3339 -5.3339 -5.3339 -5.3321 -5.3321 0.8165 0.8165 2.1849 2.1849 2.1849 2.1849 4.6780 4.6780 4.6780 4.6780 4.6831 4.6831 5.3575 5.3575 5.3575 5.3575 5.3580 5.3580 7.2028 7.2028 7.2219 7.2219 7.2219 7.2219 10.7987 10.7987 10.7987 10.7987 10.8018 10.8018 11.4471 11.4471 k = 0.0077 0.0077 0.0077 ( 2517 PWs) bands (ev): -8.4042 -8.4042 -5.3346 -5.3346 -5.3346 -5.3344 -5.3327 -5.3327 0.8181 0.8181 2.1862 2.1862 2.1862 2.1862 4.6755 4.6755 4.6778 4.6778 4.6821 4.6821 5.3552 5.3558 5.3558 5.3558 5.3584 5.3584 7.2004 7.2004 7.2184 7.2184 7.2216 7.2216 10.8015 10.8015 10.8024 10.8026 10.8052 10.8052 11.4528 11.4528 k = 0.0154 0.0154 0.0154 ( 2517 PWs) bands (ev): -8.4013 -8.4013 -5.3366 -5.3366 -5.3363 -5.3360 -5.3345 -5.3345 0.8228 0.8228 2.1904 2.1904 2.1904 2.1904 4.6666 4.6666 4.6769 4.6770 4.6807 4.6807 5.3490 5.3498 5.3498 5.3501 5.3603 5.3603 7.1888 7.1888 7.2121 7.2121 7.2206 7.2206 10.8091 10.8091 10.8138 10.8141 10.8163 10.8163 11.4697 11.4697 k = 0.0231 0.0231 0.0231 ( 2517 PWs) bands (ev): -8.3965 -8.3965 -5.3401 -5.3401 -5.3392 -5.3388 -5.3374 -5.3374 0.8307 0.8307 2.1972 2.1972 2.1972 2.1972 4.6511 4.6511 4.6754 4.6755 4.6789 4.6789 5.3390 5.3402 5.3402 5.3406 5.3635 5.3635 7.1633 7.1633 7.2080 7.2080 7.2188 7.2189 10.8213 10.8213 10.8326 10.8331 10.8350 10.8350 11.4977 11.4977 k = 0.0308 0.0308 0.0308 ( 2523 PWs) bands (ev): -8.3897 -8.3897 -5.3450 -5.3450 -5.3433 -5.3427 -5.3415 -5.3415 0.8416 0.8416 2.2067 2.2067 2.2067 2.2067 4.6295 4.6295 4.6730 4.6731 4.6764 4.6764 5.3257 5.3272 5.3272 5.3278 5.3679 5.3679 7.1254 7.1254 7.2046 7.2046 7.2164 7.2164 10.8382 10.8382 10.8587 10.8594 10.8612 10.8612 11.5361 11.5361 k = 0.0385 0.0385 0.0385 ( 2529 PWs) bands (ev): -8.3811 -8.3811 -5.3513 -5.3513 -5.3484 -5.3476 -5.3466 -5.3466 0.8555 0.8555 2.2187 2.2187 2.2188 2.2188 4.6022 4.6022 4.6694 4.6696 4.6727 4.6727 5.3097 5.3116 5.3116 5.3123 5.3737 5.3737 7.0770 7.0770 7.2010 7.2010 7.2132 7.2132 10.8599 10.8599 10.8920 10.8929 10.8945 10.8945 11.5845 11.5845 k = 0.0462 0.0462 0.0462 ( 2529 PWs) bands (ev): -8.3706 -8.3706 -5.3590 -5.3590 -5.3545 -5.3536 -5.3527 -5.3527 0.8723 0.8723 2.2332 2.2332 2.2332 2.2332 4.5696 4.5696 4.6644 4.6645 4.6676 4.6676 5.2917 5.2939 5.2939 5.2948 5.3807 5.3807 7.0188 7.0188 7.1970 7.1970 7.2093 7.2094 10.8862 10.8862 10.9322 10.9332 10.9347 10.9347 11.6420 11.6420 k = 0.0538 0.0538 0.0538 ( 2523 PWs) bands (ev): -8.3581 -8.3581 -5.3680 -5.3680 -5.3617 -5.3607 -5.3599 -5.3599 0.8917 0.8917 2.2499 2.2499 2.2500 2.2500 4.5322 4.5322 4.6575 4.6576 4.6605 4.6605 5.2727 5.2752 5.2752 5.2761 5.3889 5.3889 6.9515 6.9515 7.1923 7.1923 7.2048 7.2049 10.9169 10.9169 10.9789 10.9800 10.9815 10.9815 11.7081 11.7081 k = 0.0615 0.0615 0.0615 ( 2526 PWs) bands (ev): -8.3438 -8.3438 -5.3782 -5.3782 -5.3699 -5.3688 -5.3680 -5.3680 0.9137 0.9137 2.2687 2.2687 2.2688 2.2688 4.4904 4.4904 4.6482 4.6483 4.6510 4.6510 5.2534 5.2563 5.2563 5.2572 5.3984 5.3984 6.8758 6.8758 7.1870 7.1870 7.1996 7.1996 10.9517 10.9517 11.0319 11.0331 11.0345 11.0345 11.7820 11.7820 k = 0.0692 0.0692 0.0692 ( 2526 PWs) bands (ev): -8.3276 -8.3276 -5.3897 -5.3897 -5.3791 -5.3778 -5.3771 -5.3771 0.9380 0.9380 2.2893 2.2894 2.2894 2.2894 4.4449 4.4449 4.6361 4.6363 4.6387 4.6387 5.2351 5.2383 5.2383 5.2391 5.4091 5.4091 6.7924 6.7924 7.1809 7.1809 7.1936 7.1937 10.9905 10.9905 11.0908 11.0921 11.0934 11.0934 11.8629 11.8629 k = 0.0769 0.0769 0.0769 ( 2538 PWs) bands (ev): -8.3096 -8.3096 -5.4022 -5.4022 -5.3892 -5.3877 -5.3872 -5.3872 0.9645 0.9645 2.3115 2.3115 2.3116 2.3116 4.3961 4.3961 4.6206 4.6210 4.6232 4.6232 5.2186 5.2221 5.2221 5.2227 5.4210 5.4210 6.7019 6.7019 7.1741 7.1741 7.1869 7.1870 11.0328 11.0328 11.1552 11.1565 11.1577 11.1577 11.9503 11.9503 k = 0.0846 0.0846 0.0846 ( 2538 PWs) bands (ev): -8.2896 -8.2896 -5.4159 -5.4159 -5.4001 -5.3986 -5.3981 -5.3981 0.9927 0.9927 2.3349 2.3350 2.3350 2.3350 4.3448 4.3448 4.6017 4.6024 4.6042 4.6042 5.2050 5.2087 5.2087 5.2091 5.4342 5.4342 6.6051 6.6051 7.1667 7.1667 7.1795 7.1796 11.0783 11.0783 11.2248 11.2261 11.2273 11.2273 12.0434 12.0434 k = 0.0923 0.0923 0.0923 ( 2526 PWs) bands (ev): -8.2679 -8.2679 -5.4305 -5.4305 -5.4119 -5.4102 -5.4098 -5.4098 1.0226 1.0226 2.3592 2.3593 2.3594 2.3594 4.2916 4.2916 4.5793 4.5804 4.5818 4.5818 5.1948 5.1987 5.1987 5.1989 5.4485 5.4485 6.5026 6.5026 7.1586 7.1586 7.1715 7.1716 11.1266 11.1266 11.2991 11.3005 11.3016 11.3016 12.1418 12.1418 k = 0.1000 0.1000 0.1000 ( 2532 PWs) bands (ev): -8.2443 -8.2443 -5.4461 -5.4461 -5.4244 -5.4226 -5.4223 -5.4223 1.0536 1.0536 2.3839 2.3840 2.3841 2.3841 4.2370 4.2370 4.5538 4.5552 4.5562 4.5562 5.1885 5.1926 5.1926 5.1926 5.4640 5.4640 6.3950 6.3950 7.1498 7.1498 7.1628 7.1629 11.1775 11.1775 11.3780 11.3793 11.3804 11.3804 12.2446 12.2446 k = 0.1077 0.1077 0.1077 ( 2532 PWs) bands (ev): -8.2189 -8.2189 -5.4625 -5.4625 -5.4377 -5.4357 -5.4354 -5.4354 1.0854 1.0854 2.4086 2.4087 2.4088 2.4088 4.1819 4.1819 4.5257 4.5275 4.5281 4.5281 5.1863 5.1903 5.1906 5.1906 5.4806 5.4806 6.2828 6.2828 7.1405 7.1405 7.1535 7.1536 11.2306 11.2306 11.4609 11.4623 11.4633 11.4633 12.3514 12.3514 k = 0.1154 0.1154 0.1154 ( 2538 PWs) bands (ev): -8.1918 -8.1918 -5.4797 -5.4797 -5.4516 -5.4495 -5.4493 -5.4493 1.1175 1.1175 2.4325 2.4326 2.4328 2.4328 4.1268 4.1268 4.4959 4.4981 4.4983 4.4983 5.1882 5.1920 5.1925 5.1925 5.4983 5.4983 6.1667 6.1667 7.1305 7.1305 7.1436 7.1436 11.2856 11.2856 11.5477 11.5490 11.5500 11.5500 12.4615 12.4615 k = 0.1231 0.1231 0.1231 ( 2536 PWs) bands (ev): -8.1629 -8.1629 -5.4976 -5.4976 -5.4660 -5.4639 -5.4637 -5.4637 1.1497 1.1497 2.4553 2.4554 2.4556 2.4556 4.0724 4.0724 4.4656 4.4680 4.4680 4.4682 5.1938 5.1975 5.1983 5.1983 5.5172 5.5172 6.0472 6.0472 7.1199 7.1199 7.1331 7.1331 11.3422 11.3422 11.6379 11.6391 11.6402 11.6402 12.5744 12.5744 k = 0.1308 0.1308 0.1308 ( 2536 PWs) bands (ev): -8.1322 -8.1322 -5.5161 -5.5161 -5.4811 -5.4789 -5.4787 -5.4787 1.1812 1.1812 2.4760 2.4761 2.4764 2.4764 4.0195 4.0195 4.4359 4.4382 4.4382 4.4388 5.2031 5.2065 5.2076 5.2076 5.5370 5.5370 5.9248 5.9248 7.1088 7.1088 7.1220 7.1221 11.4003 11.4003 11.7313 11.7325 11.7335 11.7335 12.6894 12.6894 k = 0.1385 0.1385 0.1385 ( 2530 PWs) bands (ev): -8.0999 -8.0999 -5.5352 -5.5352 -5.4966 -5.4943 -5.4942 -5.4942 1.2116 1.2116 2.4940 2.4941 2.4944 2.4944 3.9688 3.9688 4.4081 4.4105 4.4105 4.4113 5.2156 5.2189 5.2201 5.2201 5.5580 5.5580 5.7999 5.7999 7.0972 7.0972 7.1105 7.1106 11.4596 11.4596 11.8277 11.8288 11.8298 11.8298 12.8060 12.8060 k = 0.1462 0.1462 0.1462 ( 2536 PWs) bands (ev): -8.0659 -8.0659 -5.5547 -5.5547 -5.5125 -5.5101 -5.5101 -5.5101 1.2402 1.2402 2.5085 2.5086 2.5090 2.5090 3.9209 3.9209 4.3835 4.3858 4.3858 4.3870 5.2309 5.2341 5.2355 5.2355 5.5799 5.5799 5.6730 5.6730 7.0851 7.0851 7.0985 7.0985 11.5199 11.5199 11.9267 11.9277 11.9287 11.9287 12.9235 12.9235 k = 0.1538 0.1538 0.1538 ( 2536 PWs) bands (ev): -8.0302 -8.0302 -5.5746 -5.5746 -5.5288 -5.5264 -5.5264 -5.5263 1.2665 1.2665 2.5187 2.5188 2.5192 2.5192 3.8765 3.8765 4.3633 4.3656 4.3656 4.3669 5.2489 5.2520 5.2535 5.2535 5.5448 5.5448 5.6028 5.6028 7.0726 7.0726 7.0860 7.0861 11.5811 11.5811 12.0282 12.0291 12.0301 12.0301 13.0415 13.0415 k = 0.1615 0.1615 0.1615 ( 2536 PWs) bands (ev): -7.9929 -7.9929 -5.5949 -5.5949 -5.5454 -5.5429 -5.5429 -5.5429 1.2898 1.2898 2.5238 2.5240 2.5244 2.5244 3.8361 3.8361 4.3486 4.3508 4.3508 4.3523 5.2692 5.2722 5.2739 5.2739 5.4159 5.4159 5.6267 5.6267 7.0598 7.0598 7.0732 7.0733 11.6430 11.6430 12.1319 12.1327 12.1337 12.1337 13.1592 13.1592 k = 0.1692 0.1692 0.1692 ( 2536 PWs) bands (ev): -7.9541 -7.9541 -5.6154 -5.6154 -5.5622 -5.5597 -5.5597 -5.5596 1.3095 1.3095 2.5233 2.5235 2.5240 2.5240 3.8001 3.8001 4.3404 4.3425 4.3425 4.3442 5.2866 5.2866 5.2917 5.2945 5.2964 5.2964 5.6514 5.6514 7.0465 7.0465 7.0601 7.0601 11.7055 11.7055 12.2377 12.2383 12.2394 12.2394 13.2762 13.2762 k = 0.1769 0.1769 0.1769 ( 2536 PWs) bands (ev): -7.9137 -7.9137 -5.6361 -5.6361 -5.5793 -5.5767 -5.5767 -5.5766 1.3250 1.3250 2.5165 2.5169 2.5174 2.5174 3.7690 3.7690 4.3394 4.3414 4.3414 4.3432 5.1579 5.1579 5.3160 5.3188 5.3206 5.3206 5.6770 5.6770 7.0330 7.0330 7.0466 7.0466 11.7684 11.7684 12.3453 12.3459 12.3469 12.3469 13.3917 13.3917 k = 0.1846 0.1846 0.1846 ( 2536 PWs) bands (ev): -7.8718 -7.8718 -5.6569 -5.6569 -5.5965 -5.5939 -5.5939 -5.5937 1.3357 1.3357 2.5034 2.5039 2.5044 2.5044 3.7427 3.7427 4.3462 4.3480 4.3480 4.3499 5.0305 5.0305 5.3421 5.3448 5.3467 5.3467 5.7034 5.7034 7.0193 7.0193 7.0329 7.0330 11.8316 11.8316 12.4547 12.4550 12.4561 12.4561 13.5052 13.5052 k = 0.1923 0.1923 0.1923 ( 2539 PWs) bands (ev): -7.8284 -7.8284 -5.6777 -5.6777 -5.6137 -5.6111 -5.6111 -5.6110 1.3413 1.3413 2.4838 2.4845 2.4850 2.4850 3.7209 3.7209 4.3609 4.3626 4.3626 4.3646 4.9055 4.9055 5.3697 5.3724 5.3743 5.3743 5.7306 5.7306 7.0054 7.0054 7.0190 7.0191 11.8950 11.8950 12.5655 12.5658 12.5669 12.5669 13.6161 13.6161 k = 0.2000 0.2000 0.2000 ( 2539 PWs) bands (ev): -7.7837 -7.7837 -5.6986 -5.6986 -5.6310 -5.6284 -5.6284 -5.6282 1.3413 1.3413 2.4579 2.4588 2.4593 2.4593 3.7026 3.7026 4.3836 4.3851 4.3851 4.3871 4.7846 4.7846 5.3987 5.4014 5.4034 5.4034 5.7586 5.7586 6.9912 6.9912 7.0050 7.0050 11.9583 11.9583 12.6778 12.6779 12.6790 12.6790 13.7239 13.7239 k = 0.2077 0.2077 0.2077 ( 2539 PWs) bands (ev): -7.7376 -7.7376 -5.7194 -5.7194 -5.6483 -5.6457 -5.6457 -5.6455 1.3357 1.3357 2.4261 2.4272 2.4277 2.4277 3.6863 3.6863 4.4139 4.4153 4.4153 4.4173 4.6697 4.6697 5.4290 5.4317 5.4337 5.4337 5.7872 5.7872 6.9770 6.9770 6.9908 6.9908 12.0213 12.0213 12.7912 12.7912 12.7923 12.7923 13.8282 13.8282 k = 0.2154 0.2154 0.2154 ( 2539 PWs) bands (ev): -7.6903 -7.6903 -5.7401 -5.7401 -5.6655 -5.6629 -5.6629 -5.6627 1.3244 1.3244 2.3890 2.3903 2.3906 2.3906 3.6691 3.6691 4.4515 4.4527 4.4527 4.4547 4.5640 4.5640 5.4605 5.4631 5.4652 5.4652 5.8164 5.8164 6.9627 6.9627 6.9766 6.9766 12.0839 12.0839 12.9056 12.9057 12.9067 12.9067 13.9283 13.9283 k = 0.2231 0.2231 0.2231 ( 2539 PWs) bands (ev): -7.6417 -7.6417 -5.7606 -5.7606 -5.6826 -5.6800 -5.6800 -5.6798 1.3075 1.3075 2.3470 2.3485 2.3489 2.3489 3.6469 3.6469 4.4715 4.4715 4.4959 4.4970 4.4970 4.4988 5.4930 5.4957 5.4977 5.4977 5.8462 5.8462 6.9484 6.9484 6.9623 6.9623 12.1459 12.1459 13.0209 13.0212 13.0220 13.0220 14.0238 14.0238 k = 0.2308 0.2308 0.2308 ( 2539 PWs) bands (ev): -7.5919 -7.5919 -5.7809 -5.7809 -5.6996 -5.6970 -5.6970 -5.6967 1.2854 1.2854 2.3010 2.3026 2.3029 2.3029 3.6147 3.6147 4.3977 4.3977 4.5463 4.5471 4.5471 4.5490 5.5266 5.5293 5.5313 5.5313 5.8766 5.8766 6.9341 6.9341 6.9481 6.9481 12.2068 12.2068 13.1370 13.1374 13.1381 13.1381 14.1144 14.1144 k = 0.2385 0.2385 0.2385 ( 2542 PWs) bands (ev): -7.5411 -7.5411 -5.8009 -5.8009 -5.7164 -5.7138 -5.7138 -5.7135 1.2583 1.2583 2.2515 2.2533 2.2536 2.2536 3.5674 3.5674 4.3469 4.3469 4.6022 4.6028 4.6028 4.6047 5.5609 5.5636 5.5656 5.5656 5.9073 5.9073 6.9199 6.9199 6.9339 6.9339 12.2665 12.2665 13.2536 13.2541 13.2547 13.2547 14.1997 14.1997 k = 0.2462 0.2462 0.2462 ( 2542 PWs) bands (ev): -7.4892 -7.4892 -5.8206 -5.8206 -5.7329 -5.7303 -5.7303 -5.7300 1.2267 1.2267 2.1992 2.2012 2.2014 2.2014 3.5024 3.5024 4.3217 4.3217 4.6629 4.6633 4.6633 4.6651 5.5960 5.5987 5.6007 5.6007 5.9385 5.9385 6.9058 6.9058 6.9198 6.9198 12.3244 12.3244 13.3706 13.3713 13.3717 13.3717 14.2793 14.2793 k = 0.2538 0.2538 0.2538 ( 2542 PWs) bands (ev): -7.4364 -7.4364 -5.8400 -5.8400 -5.7492 -5.7466 -5.7466 -5.7463 1.1912 1.1912 2.1448 2.1468 2.1471 2.1471 3.4206 3.4206 4.3209 4.3209 4.7278 4.7280 4.7280 4.7297 5.6317 5.6345 5.6365 5.6365 5.9700 5.9700 6.8918 6.8918 6.9058 6.9059 12.3803 12.3803 13.4878 13.4886 13.4889 13.4889 14.3530 14.3530 k = 0.2615 0.2615 0.2615 ( 2533 PWs) bands (ev): -7.3827 -7.3827 -5.8590 -5.8590 -5.7652 -5.7626 -5.7626 -5.7624 1.1522 1.1522 2.0887 2.0909 2.0911 2.0911 3.3254 3.3254 4.3407 4.3407 4.7963 4.7963 4.7963 4.7980 5.6680 5.6709 5.6729 5.6729 6.0018 6.0018 6.8780 6.8780 6.8921 6.8921 12.4337 12.4337 13.6050 13.6058 13.6060 13.6060 14.4206 14.4206 k = 0.2692 0.2692 0.2692 ( 2521 PWs) bands (ev): -7.3282 -7.3282 -5.8775 -5.8775 -5.7809 -5.7783 -5.7783 -5.7781 1.1103 1.1103 2.0314 2.0337 2.0339 2.0339 3.2206 3.2206 4.3768 4.3768 4.8677 4.8677 4.8679 4.8693 5.7048 5.7078 5.7097 5.7097 6.0338 6.0338 6.8647 6.8647 6.8788 6.8788 12.4840 12.4840 13.7218 13.7227 13.7228 13.7228 14.4819 14.4819 k = 0.2769 0.2769 0.2769 ( 2521 PWs) bands (ev): -7.2731 -7.2731 -5.8956 -5.8956 -5.7962 -5.7937 -5.7937 -5.7934 1.0660 1.0660 1.9735 1.9758 1.9760 1.9760 3.1095 3.1095 4.4255 4.4255 4.9416 4.9416 4.9420 4.9431 5.7419 5.7450 5.7468 5.7468 6.0659 6.0659 6.8515 6.8515 6.8656 6.8656 12.5306 12.5306 13.8380 13.8389 13.8389 13.8389 14.5367 14.5367 k = 0.2846 0.2846 0.2846 ( 2515 PWs) bands (ev): -7.2175 -7.2175 -5.9132 -5.9132 -5.8112 -5.8087 -5.8087 -5.8084 1.0197 1.0197 1.9153 1.9177 1.9179 1.9179 2.9948 2.9948 4.4840 4.4840 5.0176 5.0176 5.0182 5.0191 5.7793 5.7825 5.7843 5.7843 6.0980 6.0980 6.8385 6.8385 6.8526 6.8527 12.5729 12.5729 13.9531 13.9539 13.9539 13.9541 14.5852 14.5852 k = 0.2923 0.2923 0.2923 ( 2509 PWs) bands (ev): -7.1613 -7.1613 -5.9303 -5.9303 -5.8257 -5.8232 -5.8232 -5.8230 0.9720 0.9720 1.8571 1.8595 1.8598 1.8598 2.8780 2.8780 4.5501 4.5501 5.0952 5.0952 5.0960 5.0966 5.8168 5.8202 5.8219 5.8219 6.1301 6.1301 6.8259 6.8259 6.8401 6.8401 12.6103 12.6103 14.0668 14.0675 14.0675 14.0678 14.6274 14.6274 k = 0.3000 0.3000 0.3000 ( 2503 PWs) bands (ev): -7.1049 -7.1049 -5.9468 -5.9468 -5.8399 -5.8374 -5.8374 -5.8371 0.9231 0.9231 1.7993 1.8017 1.8020 1.8020 2.7606 2.7606 4.6223 4.6223 5.1739 5.1739 5.1750 5.1753 5.8545 5.8580 5.8596 5.8596 6.1621 6.1621 6.8139 6.8139 6.8280 6.8280 12.6421 12.6421 14.1784 14.1790 14.1790 14.1794 14.6637 14.6637 k = 0.3077 0.3077 0.3077 ( 2503 PWs) bands (ev): -7.0483 -7.0483 -5.9628 -5.9628 -5.8535 -5.8511 -5.8511 -5.8509 0.8735 0.8735 1.7421 1.7445 1.7448 1.7448 2.6434 2.6434 4.6992 4.6992 5.2534 5.2534 5.2547 5.2548 5.8922 5.8958 5.8974 5.8974 6.1939 6.1939 6.8022 6.8022 6.8163 6.8163 12.6676 12.6676 14.2875 14.2879 14.2879 14.2884 14.6947 14.6947 k = 0.3154 0.3154 0.3154 ( 2503 PWs) bands (ev): -6.9916 -6.9916 -5.9782 -5.9782 -5.8668 -5.8643 -5.8643 -5.8642 0.8235 0.8235 1.6857 1.6882 1.6885 1.6885 2.5272 2.5272 4.7799 4.7799 5.3332 5.3332 5.3345 5.3349 5.9298 5.9336 5.9351 5.9351 6.2255 6.2255 6.7910 6.7910 6.8051 6.8051 12.6863 12.6863 14.3931 14.3934 14.3934 14.3940 14.7210 14.7210 k = 0.3231 0.3231 0.3231 ( 2497 PWs) bands (ev): -6.9351 -6.9351 -5.9929 -5.9929 -5.8795 -5.8771 -5.8771 -5.8770 0.7734 0.7734 1.6305 1.6330 1.6333 1.6333 2.4126 2.4126 4.8637 4.8637 5.4130 5.4130 5.4142 5.4150 5.9672 5.9714 5.9727 5.9727 6.2567 6.2567 6.7803 6.7803 6.7943 6.7944 12.6978 12.6978 14.4947 14.4947 14.4947 14.4954 14.7437 14.7437 k = 0.3308 0.3308 0.3308 ( 2509 PWs) bands (ev): -6.8788 -6.8788 -6.0069 -6.0069 -5.8918 -5.8894 -5.8894 -5.8893 0.7234 0.7234 1.5766 1.5790 1.5793 1.5793 2.3001 2.3001 4.9495 4.9495 5.4921 5.4921 5.4933 5.4945 6.0045 6.0088 6.0101 6.0101 6.2873 6.2873 6.7702 6.7702 6.7842 6.7843 12.7016 12.7016 14.5909 14.5909 14.5910 14.5917 14.7636 14.7636 k = 0.3385 0.3385 0.3385 ( 2497 PWs) bands (ev): -6.8229 -6.8229 -6.0203 -6.0203 -5.9035 -5.9012 -5.9012 -5.9011 0.6738 0.6738 1.5241 1.5265 1.5268 1.5268 2.1901 2.1901 5.0371 5.0371 5.5704 5.5704 5.5716 5.5732 6.0416 6.0463 6.0474 6.0474 6.3177 6.3177 6.7607 6.7607 6.7747 6.7748 12.6977 12.6977 14.6809 14.6809 14.6812 14.6817 14.7818 14.7818 k = 0.3462 0.3462 0.3462 ( 2497 PWs) bands (ev): -6.7677 -6.7677 -6.0330 -6.0330 -5.9148 -5.9125 -5.9125 -5.9124 0.6248 0.6248 1.4732 1.4756 1.4760 1.4760 2.0830 2.0830 5.1257 5.1257 5.6473 5.6473 5.6484 5.6504 6.0785 6.0834 6.0845 6.0845 6.3473 6.3473 6.7520 6.7520 6.7658 6.7659 12.6861 12.6861 14.7635 14.7635 14.7641 14.7644 14.7989 14.7989 k = 0.3538 0.3538 0.3538 ( 2503 PWs) bands (ev): -6.7133 -6.7133 -6.0449 -6.0449 -5.9255 -5.9233 -5.9233 -5.9232 0.5765 0.5765 1.4241 1.4264 1.4268 1.4268 1.9791 1.9791 5.2147 5.2147 5.7221 5.7221 5.7232 5.7258 6.1151 6.1205 6.1214 6.1214 6.3761 6.3761 6.7439 6.7439 6.7577 6.7578 12.6671 12.6671 14.8155 14.8155 14.8378 14.8378 14.8386 14.8387 k = 0.3615 0.3615 0.3615 ( 2503 PWs) bands (ev): -6.6600 -6.6600 -6.0559 -6.0559 -5.9357 -5.9335 -5.9335 -5.9335 0.5291 0.5291 1.3769 1.3791 1.3796 1.3796 1.8788 1.8788 5.3037 5.3037 5.7945 5.7945 5.7956 5.7986 6.1518 6.1575 6.1582 6.1582 6.4042 6.4042 6.7367 6.7367 6.7503 6.7504 12.6412 12.6412 14.8320 14.8320 14.9027 14.9027 14.9037 14.9038 k = 0.3692 0.3692 0.3692 ( 2503 PWs) bands (ev): -6.6080 -6.6080 -6.0662 -6.0662 -5.9453 -5.9432 -5.9432 -5.9432 0.4828 0.4828 1.3317 1.3338 1.3344 1.3344 1.7824 1.7824 5.3922 5.3922 5.8637 5.8637 5.8648 5.8684 6.1885 6.1946 6.1952 6.1952 6.4315 6.4315 6.7302 6.7302 6.7437 6.7439 12.6091 12.6091 14.8484 14.8484 14.9575 14.9575 14.9585 14.9588 k = 0.3769 0.3769 0.3769 ( 2503 PWs) bands (ev): -6.5575 -6.5575 -6.0754 -6.0754 -5.9544 -5.9524 -5.9523 -5.9523 0.4378 0.4378 1.2886 1.2906 1.2912 1.2912 1.6902 1.6902 5.4798 5.4798 5.9291 5.9291 5.9302 5.9344 6.2257 6.2322 6.2326 6.2326 6.4577 6.4577 6.7246 6.7246 6.7379 6.7381 12.5716 12.5716 14.8646 14.8646 15.0018 15.0018 15.0029 15.0034 k = 0.3846 0.3846 0.3846 ( 2497 PWs) bands (ev): -6.5090 -6.5090 -6.0837 -6.0837 -5.9630 -5.9611 -5.9610 -5.9610 0.3941 0.3941 1.2477 1.2496 1.2503 1.2503 1.6024 1.6024 5.5658 5.5658 5.9899 5.9899 5.9910 5.9956 6.2636 6.2703 6.2706 6.2706 6.4829 6.4829 6.7200 6.7200 6.7330 6.7332 12.5296 12.5296 14.8806 14.8806 15.0359 15.0359 15.0370 15.0376 k = 0.3923 0.3923 0.3923 ( 2503 PWs) bands (ev): -6.4628 -6.4628 -6.0908 -6.0908 -5.9710 -5.9692 -5.9690 -5.9690 0.3520 0.3520 1.2090 1.2109 1.2116 1.2116 1.5193 1.5193 5.6496 5.6496 6.0452 6.0452 6.0465 6.0514 6.3025 6.3093 6.3094 6.3094 6.5070 6.5070 6.7163 6.7163 6.7290 6.7293 12.4841 12.4841 14.8959 14.8959 15.0601 15.0601 15.0612 15.0619 k = 0.4000 0.4000 0.4000 ( 2506 PWs) bands (ev): -6.4192 -6.4192 -6.0965 -6.0965 -5.9784 -5.9768 -5.9765 -5.9765 0.3115 0.3115 1.1727 1.1745 1.1753 1.1753 1.4412 1.4412 5.7310 5.7310 6.0947 6.0947 6.0961 6.1011 6.3426 6.3492 6.3492 6.3493 6.5298 6.5298 6.7136 6.7136 6.7259 6.7263 12.4362 12.4362 14.9105 14.9105 15.0754 15.0754 15.0765 15.0773 k = 0.4077 0.4077 0.4077 ( 2512 PWs) bands (ev): -6.3787 -6.3787 -6.1005 -6.1005 -5.9853 -5.9838 -5.9835 -5.9835 0.2729 0.2729 1.1389 1.1405 1.1414 1.1414 1.3683 1.3683 5.8093 5.8093 6.1380 6.1380 6.1396 6.1445 6.3838 6.3899 6.3899 6.3901 6.5513 6.5513 6.7118 6.7118 6.7237 6.7242 12.3867 12.3867 14.9242 14.9242 15.0830 15.0830 15.0841 15.0850 k = 0.4154 0.4154 0.4154 ( 2509 PWs) bands (ev): -6.3421 -6.3421 -6.1026 -6.1026 -5.9917 -5.9902 -5.9899 -5.9899 0.2363 0.2363 1.1076 1.1091 1.1100 1.1100 1.3007 1.3007 5.8840 5.8840 6.1753 6.1753 6.1772 6.1817 6.4256 6.4309 6.4309 6.4313 6.5714 6.5714 6.7111 6.7111 6.7224 6.7231 12.3368 12.3368 14.9369 14.9369 15.0843 15.0843 15.0853 15.0862 k = 0.4231 0.4231 0.4231 ( 2503 PWs) bands (ev): -6.3099 -6.3099 -6.1022 -6.1022 -5.9974 -5.9961 -5.9957 -5.9957 0.2019 0.2019 1.0788 1.0802 1.0812 1.0812 1.2387 1.2387 5.9547 5.9547 6.2069 6.2069 6.2091 6.2131 6.4671 6.4715 6.4715 6.4720 6.5901 6.5901 6.7114 6.7114 6.7221 6.7229 12.2874 12.2874 14.9484 14.9484 15.0806 15.0806 15.0816 15.0825 k = 0.4308 0.4308 0.4308 ( 2500 PWs) bands (ev): -6.2829 -6.2829 -6.0989 -6.0989 -6.0027 -6.0015 -6.0010 -6.0010 0.1698 0.1698 1.0526 1.0539 1.0550 1.0550 1.1823 1.1823 6.0207 6.0207 6.2334 6.2334 6.2359 6.2394 6.5072 6.5104 6.5104 6.5113 6.6073 6.6073 6.7128 6.7128 6.7227 6.7237 12.2394 12.2394 14.9587 14.9587 15.0732 15.0732 15.0742 15.0750 k = 0.4385 0.4385 0.4385 ( 2500 PWs) bands (ev): -6.2615 -6.2615 -6.0924 -6.0924 -6.0073 -6.0063 -6.0057 -6.0057 0.1404 0.1404 1.0291 1.0302 1.0314 1.0314 1.1317 1.1317 6.0815 6.0815 6.2554 6.2554 6.2584 6.2613 6.5450 6.5469 6.5469 6.5481 6.6229 6.6229 6.7151 6.7151 6.7242 6.7253 12.1938 12.1938 14.9678 14.9678 15.0633 15.0633 15.0643 15.0651 k = 0.4462 0.4462 0.4462 ( 2506 PWs) bands (ev): -6.2457 -6.2457 -6.0830 -6.0830 -6.0114 -6.0105 -6.0099 -6.0099 0.1137 0.1137 1.0082 1.0092 1.0104 1.0104 1.0870 1.0870 6.1368 6.1368 6.2736 6.2736 6.2769 6.2794 6.5794 6.5798 6.5798 6.5817 6.6369 6.6369 6.7186 6.7186 6.7265 6.7279 12.1513 12.1513 14.9757 14.9757 15.0522 15.0522 15.0531 15.0539 k = 0.4538 0.4538 0.4538 ( 2497 PWs) bands (ev): -6.2349 -6.2349 -6.0715 -6.0715 -6.0150 -6.0142 -6.0135 -6.0135 0.0900 0.0900 0.9901 0.9910 0.9922 0.9922 1.0483 1.0483 6.1858 6.1858 6.2885 6.2885 6.2922 6.2942 6.6082 6.6082 6.6098 6.6112 6.6493 6.6493 6.7232 6.7232 6.7297 6.7313 12.1128 12.1128 14.9824 14.9824 15.0406 15.0406 15.0416 15.0422 k = 0.4615 0.4615 0.4615 ( 2497 PWs) bands (ev): -6.2278 -6.2278 -6.0594 -6.0594 -6.0180 -6.0173 -6.0166 -6.0166 0.0696 0.0696 0.9747 0.9754 0.9768 0.9768 1.0154 1.0154 6.2281 6.2281 6.3005 6.3005 6.3044 6.3060 6.6314 6.6314 6.6352 6.6358 6.6600 6.6600 6.7290 6.7290 6.7338 6.7356 12.0790 12.0790 14.9880 14.9880 15.0295 15.0295 15.0305 15.0310 k = 0.4692 0.4692 0.4692 ( 2503 PWs) bands (ev): -6.2234 -6.2234 -6.0478 -6.0478 -6.0204 -6.0199 -6.0191 -6.0191 0.0525 0.0525 0.9621 0.9627 0.9641 0.9641 0.9885 0.9885 6.2633 6.2633 6.3099 6.3099 6.3141 6.3153 6.6488 6.6488 6.6552 6.6552 6.6690 6.6690 6.7358 6.7358 6.7388 6.7407 12.0503 12.0503 14.9925 14.9925 15.0195 15.0195 15.0205 15.0209 k = 0.4769 0.4769 0.4769 ( 2509 PWs) bands (ev): -6.2208 -6.2208 -6.0379 -6.0379 -6.0223 -6.0219 -6.0210 -6.0210 0.0390 0.0390 0.9523 0.9527 0.9541 0.9541 0.9676 0.9676 6.2909 6.2909 6.3171 6.3171 6.3213 6.3222 6.6610 6.6610 6.6693 6.6697 6.6763 6.6763 6.7428 6.7428 6.7442 6.7460 12.0275 12.0275 14.9959 14.9959 15.0112 15.0112 15.0122 15.0125 k = 0.4846 0.4846 0.4846 ( 2512 PWs) bands (ev): -6.2192 -6.2192 -6.0304 -6.0304 -6.0236 -6.0233 -6.0223 -6.0223 0.0293 0.0293 0.9453 0.9456 0.9469 0.9469 0.9529 0.9529 6.3103 6.3103 6.3227 6.3227 6.3264 6.3270 6.6686 6.6686 6.6786 6.6791 6.6815 6.6815 6.7490 6.7490 6.7494 6.7507 12.0109 12.0109 14.9982 14.9982 15.0049 15.0049 15.0059 15.0062 k = 0.4923 0.4923 0.4923 ( 2512 PWs) bands (ev): -6.2185 -6.2185 -6.0258 -6.0258 -6.0244 -6.0242 -6.0230 -6.0230 0.0234 0.0234 0.9411 0.9413 0.9420 0.9420 0.9446 0.9446 6.3202 6.3202 6.3278 6.3278 6.3294 6.3297 6.6729 6.6729 6.6839 6.6842 6.6847 6.6847 6.7532 6.7533 6.7533 6.7539 12.0008 12.0008 14.9993 14.9993 15.0014 15.0014 15.0021 15.0022 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -6.2182 -6.2182 -6.0246 -6.0246 -6.0246 -6.0246 -6.0230 -6.0230 0.0215 0.0215 0.9398 0.9398 0.9398 0.9398 0.9424 0.9424 6.3225 6.3225 6.3305 6.3305 6.3305 6.3305 6.6742 6.6742 6.6857 6.6857 6.6857 6.6857 6.7548 6.7548 6.7548 6.7548 11.9975 11.9975 14.9991 14.9991 15.0008 15.0008 15.0008 15.0008 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -6.2182 -6.2182 -6.0246 -6.0246 -6.0246 -6.0246 -6.0230 -6.0230 0.0215 0.0215 0.9398 0.9398 0.9398 0.9398 0.9424 0.9424 6.3225 6.3225 6.3305 6.3305 6.3305 6.3305 6.6742 6.6742 6.6857 6.6857 6.6857 6.6857 6.7548 6.7548 6.7548 6.7548 11.9975 11.9975 14.9991 14.9991 15.0008 15.0008 15.0008 15.0008 k = 0.4906 0.5000 0.4906 ( 2512 PWs) bands (ev): -6.2185 -6.2185 -6.0256 -6.0256 -6.0246 -6.0245 -6.0230 -6.0230 0.0234 0.0234 0.9411 0.9412 0.9421 0.9421 0.9445 0.9445 6.3202 6.3202 6.3278 6.3278 6.3294 6.3297 6.6728 6.6729 6.6839 6.6841 6.6847 6.6848 6.7525 6.7529 6.7539 6.7543 12.0008 12.0008 14.9994 14.9994 15.0013 15.0014 15.0021 15.0022 k = 0.4811 0.5000 0.4811 ( 2512 PWs) bands (ev): -6.2192 -6.2192 -6.0294 -6.0293 -6.0254 -6.0252 -6.0217 -6.0216 0.0293 0.0293 0.9447 0.9450 0.9485 0.9486 0.9518 0.9519 6.3104 6.3106 6.3224 6.3224 6.3263 6.3269 6.6683 6.6684 6.6786 6.6790 6.6819 6.6821 6.7464 6.7472 6.7516 6.7525 12.0110 12.0110 14.9986 14.9987 15.0043 15.0045 15.0061 15.0063 k = 0.4717 0.5000 0.4717 ( 2512 PWs) bands (ev): -6.2206 -6.2206 -6.0358 -6.0358 -6.0267 -6.0265 -6.0189 -6.0187 0.0391 0.0391 0.9505 0.9508 0.9587 0.9588 0.9649 0.9652 6.2911 6.2914 6.3163 6.3164 6.3215 6.3223 6.6589 6.6592 6.6705 6.6710 6.6774 6.6777 6.7380 6.7388 6.7479 6.7493 12.0277 12.0277 14.9966 14.9967 15.0095 15.0098 15.0131 15.0133 k = 0.4623 0.5000 0.4623 ( 2498 PWs) bands (ev): -6.2230 -6.2229 -6.0448 -6.0447 -6.0281 -6.0279 -6.0150 -6.0146 0.0527 0.0527 0.9583 0.9587 0.9729 0.9730 0.9835 0.9839 6.2632 6.2637 6.3085 6.3086 6.3150 6.3161 6.6417 6.6423 6.6614 6.6618 6.6715 6.6720 6.7288 6.7296 6.7429 6.7446 12.0507 12.0507 14.9934 14.9935 15.0165 15.0169 15.0227 15.0230 k = 0.4528 0.5000 0.4528 ( 2498 PWs) bands (ev): -6.2265 -6.2264 -6.0563 -6.0562 -6.0294 -6.0291 -6.0099 -6.0095 0.0699 0.0699 0.9684 0.9689 0.9912 0.9913 1.0074 1.0078 6.2270 6.2276 6.2984 6.2985 6.3069 6.3082 6.6156 6.6168 6.6514 6.6517 6.6642 6.6648 6.7198 6.7204 6.7365 6.7385 12.0796 12.0796 14.9886 14.9887 15.0250 15.0255 15.0348 15.0352 k = 0.4434 0.5000 0.4434 ( 2498 PWs) bands (ev): -6.2315 -6.2314 -6.0701 -6.0700 -6.0300 -6.0298 -6.0036 -6.0031 0.0906 0.0906 0.9807 0.9813 1.0137 1.0137 1.0364 1.0369 6.1828 6.1835 6.2861 6.2861 6.2972 6.2988 6.5812 6.5830 6.6404 6.6406 6.6555 6.6562 6.7114 6.7118 6.7287 6.7310 12.1141 12.1141 14.9818 14.9820 15.0349 15.0355 15.0491 15.0495 k = 0.4340 0.5000 0.4340 ( 2496 PWs) bands (ev): -6.2385 -6.2382 -6.0862 -6.0861 -6.0297 -6.0294 -5.9963 -5.9957 0.1146 0.1146 0.9952 0.9959 1.0403 1.0403 1.0704 1.0710 6.1309 6.1318 6.2716 6.2716 6.2858 6.2876 6.5395 6.5420 6.6284 6.6285 6.6454 6.6462 6.7034 6.7034 6.7195 6.7220 12.1536 12.1536 14.9726 14.9729 15.0457 15.0464 15.0654 15.0659 k = 0.4245 0.5000 0.4245 ( 2504 PWs) bands (ev): -6.2476 -6.2473 -6.1045 -6.1044 -6.0278 -6.0276 -5.9879 -5.9872 0.1417 0.1417 1.0120 1.0127 1.0711 1.0712 1.1093 1.1099 6.0718 6.0728 6.2549 6.2549 6.2723 6.2746 6.4913 6.4946 6.6155 6.6155 6.6338 6.6347 6.6949 6.6952 6.7089 6.7117 12.1976 12.1976 14.9603 14.9607 15.0571 15.0579 15.0833 15.0838 k = 0.4151 0.5000 0.4151 ( 2504 PWs) bands (ev): -6.2592 -6.2587 -6.1247 -6.1246 -6.0243 -6.0242 -5.9783 -5.9776 0.1717 0.1718 1.0309 1.0317 1.1062 1.1063 1.1529 1.1537 6.0059 6.0070 6.2361 6.2361 6.2567 6.2596 6.4376 6.4417 6.6017 6.6018 6.6208 6.6218 6.6862 6.6867 6.6970 6.7001 12.2455 12.2455 14.9444 14.9449 15.0687 15.0697 15.1024 15.1030 k = 0.4057 0.5000 0.4057 ( 2504 PWs) bands (ev): -6.2732 -6.2726 -6.1469 -6.1468 -6.0189 -6.0189 -5.9678 -5.9670 0.2044 0.2045 1.0520 1.0530 1.1457 1.1457 1.2012 1.2020 5.9338 5.9351 6.2153 6.2153 6.2380 6.2417 6.3796 6.3848 6.5871 6.5874 6.6063 6.6074 6.6767 6.6776 6.6840 6.6875 12.2968 12.2969 14.9244 14.9249 15.0803 15.0814 15.1224 15.1231 k = 0.3962 0.5000 0.3962 ( 2508 PWs) bands (ev): -6.2896 -6.2889 -6.1709 -6.1707 -6.0117 -6.0117 -5.9562 -5.9553 0.2396 0.2397 1.0754 1.0764 1.1894 1.1894 1.2538 1.2547 5.8562 5.8576 6.1924 6.1926 6.2145 6.2194 6.3196 6.3261 6.5717 6.5720 6.5904 6.5915 6.6659 6.6667 6.6709 6.6743 12.3509 12.3510 14.8998 14.9005 15.0915 15.0927 15.1428 15.1435 k = 0.3868 0.5000 0.3868 ( 2516 PWs) bands (ev): -6.3083 -6.3075 -6.1964 -6.1963 -6.0026 -6.0025 -5.9436 -5.9427 0.2770 0.2771 1.1009 1.1020 1.2374 1.2374 1.3107 1.3116 5.7737 5.7751 6.1672 6.1678 6.1811 6.1873 6.2635 6.2711 6.5557 6.5560 6.5730 6.5741 6.6520 6.6526 6.6598 6.6619 12.4072 12.4073 14.8703 14.8711 15.1021 15.1033 15.1630 15.1638 k = 0.3774 0.5000 0.3774 ( 2508 PWs) bands (ev): -6.3290 -6.3281 -6.2234 -6.2232 -5.9917 -5.9916 -5.9300 -5.9290 0.3164 0.3166 1.1286 1.1298 1.2897 1.2897 1.3717 1.3726 5.6869 5.6884 6.1306 6.1326 6.1413 6.1434 6.2212 6.2275 6.5389 6.5393 6.5543 6.5555 6.6352 6.6367 6.6492 6.6504 12.4652 12.4653 14.8359 14.8369 15.1118 15.1132 15.1824 15.1833 k = 0.3679 0.5000 0.3679 ( 2504 PWs) bands (ev): -6.3516 -6.3507 -6.2516 -6.2515 -5.9792 -5.9790 -5.9155 -5.9145 0.3577 0.3579 1.1584 1.1597 1.3461 1.3462 1.4365 1.4374 5.5965 5.5980 6.0643 6.0656 6.1128 6.1132 6.1907 6.1948 6.5214 6.5217 6.5343 6.5355 6.6170 6.6191 6.6382 6.6390 12.5242 12.5244 14.7966 14.7978 15.1206 15.1221 15.2001 15.2011 k = 0.3585 0.5000 0.3585 ( 2512 PWs) bands (ev): -6.3759 -6.3748 -6.2810 -6.2809 -5.9652 -5.9649 -5.9001 -5.8990 0.4006 0.4009 1.1904 1.1918 1.4067 1.4068 1.5049 1.5058 5.5028 5.5044 5.9884 5.9884 6.0824 6.0825 6.1639 6.1665 6.5030 6.5032 6.5133 6.5142 6.5978 6.6001 6.6268 6.6273 12.5838 12.5840 14.7528 14.7542 15.1284 15.1299 15.2153 15.2163 k = 0.3491 0.5000 0.3491 ( 2508 PWs) bands (ev): -6.4015 -6.4004 -6.3114 -6.3113 -5.9497 -5.9494 -5.8839 -5.8827 0.4451 0.4454 1.2245 1.2260 1.4713 1.4714 1.5767 1.5776 5.4067 5.4084 5.9064 5.9073 6.0501 6.0501 6.1375 6.1392 6.4836 6.4839 6.4914 6.4919 6.5776 6.5801 6.6149 6.6153 12.6435 12.6437 14.7051 14.7065 15.1351 15.1367 15.2267 15.2278 k = 0.3396 0.5000 0.3396 ( 2512 PWs) bands (ev): -6.4283 -6.4272 -6.3427 -6.3425 -5.9330 -5.9326 -5.8668 -5.8655 0.4909 0.4913 1.2608 1.2623 1.5396 1.5397 1.6517 1.6526 5.3085 5.3102 5.8210 5.8226 6.0158 6.0159 6.1103 6.1114 6.4623 6.4636 6.4689 6.4695 6.5565 6.5592 6.6026 6.6029 12.7027 12.7030 14.6539 14.6555 15.1408 15.1425 15.2329 15.2341 k = 0.3302 0.5000 0.3302 ( 2520 PWs) bands (ev): -6.4562 -6.4549 -6.3746 -6.3744 -5.9150 -5.9146 -5.8489 -5.8476 0.5379 0.5384 1.2991 1.3007 1.6115 1.6117 1.7297 1.7306 5.2088 5.2105 5.7331 5.7351 5.9796 5.9798 6.0819 6.0824 6.4389 6.4410 6.4467 6.4481 6.5348 6.5376 6.5899 6.5901 12.7609 12.7612 14.6000 14.6018 15.1456 15.1474 15.2323 15.2337 k = 0.3208 0.5000 0.3208 ( 2520 PWs) bands (ev): -6.4848 -6.4836 -6.4070 -6.4068 -5.8960 -5.8955 -5.8303 -5.8289 0.5862 0.5867 1.3394 1.3411 1.6868 1.6870 1.8105 1.8113 5.1081 5.1099 5.6434 5.6457 5.9415 5.9418 6.0519 6.0520 6.4138 6.4160 6.4254 6.4270 6.5126 6.5155 6.5768 6.5770 12.8177 12.8181 14.5442 14.5462 15.1497 15.1515 15.2235 15.2249 k = 0.3113 0.5000 0.3113 ( 2512 PWs) bands (ev): -6.5141 -6.5128 -6.4398 -6.4396 -5.8760 -5.8754 -5.8110 -5.8096 0.6355 0.6361 1.3819 1.3836 1.7652 1.7654 1.8939 1.8946 5.0069 5.0087 5.5522 5.5548 5.9014 5.9018 6.0200 6.0202 6.3877 6.3899 6.4040 6.4057 6.4900 6.4930 6.5635 6.5636 12.8725 12.8730 14.4872 14.4892 15.1532 15.1551 15.2051 15.2064 k = 0.3019 0.5000 0.3019 ( 2516 PWs) bands (ev): -6.5439 -6.5426 -6.4729 -6.4727 -5.8550 -5.8544 -5.7911 -5.7896 0.6859 0.6865 1.4263 1.4282 1.8463 1.8465 1.9796 1.9802 4.9056 4.9075 5.4601 5.4629 5.8593 5.8599 5.9860 5.9865 6.3609 6.3629 6.3824 6.3841 6.4672 6.4703 6.5498 6.5499 12.9248 12.9254 14.4295 14.4317 15.1562 15.1582 15.1763 15.1776 k = 0.2925 0.5000 0.2925 ( 2516 PWs) bands (ev): -6.5740 -6.5727 -6.5061 -6.5059 -5.8333 -5.8327 -5.7706 -5.7691 0.7372 0.7379 1.4727 1.4747 1.9297 1.9300 2.0674 2.0679 4.8047 4.8066 5.3673 5.3703 5.8152 5.8158 5.9499 5.9507 6.3336 6.3356 6.3604 6.3622 6.4444 6.4475 6.5359 6.5360 12.9742 12.9749 14.3720 14.3744 15.1375 15.1386 15.1591 15.1611 k = 0.2830 0.5000 0.2830 ( 2526 PWs) bands (ev): -6.6043 -6.6030 -6.5393 -6.5391 -5.8108 -5.8101 -5.7496 -5.7481 0.7895 0.7902 1.5211 1.5232 2.0150 2.0154 2.1572 2.1576 4.7045 4.7064 5.2741 5.2772 5.7689 5.7697 5.9116 5.9127 6.3060 6.3079 6.3380 6.3399 6.4218 6.4250 6.5219 6.5220 13.0202 13.0210 14.3152 14.3177 15.0896 15.0906 15.1620 15.1640 k = 0.2736 0.5000 0.2736 ( 2526 PWs) bands (ev): -6.6347 -6.6334 -6.5724 -6.5721 -5.7876 -5.7870 -5.7281 -5.7266 0.8426 0.8434 1.5715 1.5736 2.1018 2.1022 2.2487 2.2490 4.6057 4.6076 5.1810 5.1843 5.7206 5.7215 5.8710 5.8724 6.2785 6.2803 6.3154 6.3173 6.3995 6.4028 6.5078 6.5078 13.0622 13.0632 14.2597 14.2623 15.0344 15.0352 15.1650 15.1670 k = 0.2642 0.5000 0.2642 ( 2526 PWs) bands (ev): -6.6651 -6.6637 -6.6052 -6.6050 -5.7639 -5.7632 -5.7063 -5.7047 0.8966 0.8975 1.6237 1.6259 2.1895 2.1899 2.3418 2.3419 4.5086 4.5105 5.0883 5.0916 5.6702 5.6712 5.8279 5.8297 6.2511 6.2528 6.2925 6.2945 6.3779 6.3812 6.4936 6.4936 13.0998 13.1009 14.2060 14.2087 14.9737 14.9744 15.1683 15.1703 k = 0.2547 0.5000 0.2547 ( 2526 PWs) bands (ev): -6.6952 -6.6939 -6.6377 -6.6375 -5.7397 -5.7390 -5.6841 -5.6825 0.9514 0.9523 1.6779 1.6802 2.2775 2.2779 2.4363 2.4363 4.4138 4.4157 4.9962 4.9995 5.6176 5.6187 5.7823 5.7843 6.2240 6.2256 6.2694 6.2715 6.3569 6.3604 6.4794 6.4794 13.1324 13.1336 14.1546 14.1575 14.9095 14.9100 15.1719 15.1738 k = 0.2453 0.5000 0.2453 ( 2528 PWs) bands (ev): -6.7251 -6.7238 -6.6698 -6.6696 -5.7152 -5.7144 -5.6617 -5.6601 1.0070 1.0079 1.7338 1.7362 2.3651 2.3656 2.5319 2.5321 4.3217 4.3236 4.9050 4.9084 5.5630 5.5642 5.7341 5.7363 6.1974 6.1988 6.2462 6.2484 6.3369 6.3404 6.4652 6.4652 13.1595 13.1609 14.1061 14.1091 14.8432 14.8435 15.1754 15.1774 k = 0.2358 0.5000 0.2358 ( 2524 PWs) bands (ev): -6.7546 -6.7533 -6.7013 -6.7011 -5.6903 -5.6895 -5.6391 -5.6375 1.0631 1.0641 1.7916 1.7941 2.4516 2.4520 2.6287 2.6290 4.2330 4.2349 4.8150 4.8184 5.5063 5.5076 5.6832 5.6857 6.1714 6.1727 6.2230 6.2253 6.3179 6.3215 6.4511 6.4511 13.1807 13.1823 14.0609 14.0640 14.7761 14.7763 15.1637 15.1665 k = 0.2264 0.5000 0.2264 ( 2524 PWs) bands (ev): -6.7836 -6.7824 -6.7323 -6.7320 -5.6652 -5.6644 -5.6164 -5.6148 1.1199 1.1209 1.8511 1.8537 2.5360 2.5365 2.7264 2.7267 4.1484 4.1503 4.7264 4.7298 5.4476 5.4489 5.6297 5.6324 6.1461 6.1473 6.1998 6.2022 6.3001 6.3037 6.4372 6.4372 13.1956 13.1974 14.0194 14.0225 14.7093 14.7094 15.0989 15.1016 k = 0.2170 0.5000 0.2170 ( 2524 PWs) bands (ev): -6.8120 -6.8108 -6.7625 -6.7622 -5.6400 -5.6392 -5.5937 -5.5921 1.1771 1.1782 1.9124 1.9150 2.6175 2.6179 2.8247 2.8253 4.0687 4.0706 4.6395 4.6428 5.3869 5.3883 5.5735 5.5764 6.1216 6.1226 6.1768 6.1793 6.2836 6.2872 6.4234 6.4234 13.2038 13.2058 13.9820 13.9852 14.6436 14.6436 15.0311 15.0338 k = 0.2075 0.5000 0.2075 ( 2528 PWs) bands (ev): -6.8398 -6.8387 -6.7919 -6.7916 -5.6148 -5.6140 -5.5711 -5.5695 1.2347 1.2358 1.9753 1.9780 2.6948 2.6952 2.9236 2.9242 3.9949 3.9969 4.5545 4.5578 5.3244 5.3259 5.5147 5.5178 6.0978 6.0988 6.1539 6.1565 6.2684 6.2721 6.4098 6.4098 13.2053 13.2074 13.9488 13.9521 14.5793 14.5794 14.9626 14.9652 k = 0.1981 0.5000 0.1981 ( 2524 PWs) bands (ev): -6.8669 -6.8658 -6.8204 -6.8201 -5.5896 -5.5889 -5.5486 -5.5470 1.2925 1.2937 2.0398 2.0426 2.7666 2.7670 3.0227 3.0234 3.9284 3.9304 4.4717 4.4749 5.2602 5.2617 5.4535 5.4567 6.0750 6.0759 6.1314 6.1341 6.2547 6.2585 6.3965 6.3966 13.2001 13.2023 13.9201 13.9234 14.5172 14.5173 14.8937 14.8963 k = 0.1887 0.5000 0.1887 ( 2512 PWs) bands (ev): -6.8932 -6.8921 -6.8480 -6.8477 -5.5646 -5.5639 -5.5263 -5.5248 1.3503 1.3516 2.1059 2.1088 2.8314 2.8317 3.1216 3.1224 3.8705 3.8726 4.3913 4.3945 5.1944 5.1960 5.3898 5.3933 6.0532 6.0540 6.1093 6.1121 6.2425 6.2464 6.3836 6.3836 13.1883 13.1906 13.8957 13.8989 14.4575 14.4577 14.8249 14.8274 k = 0.1792 0.5000 0.1792 ( 2518 PWs) bands (ev): -6.9185 -6.9175 -6.8746 -6.8743 -5.5400 -5.5392 -5.5044 -5.5029 1.4080 1.4093 2.1735 2.1764 2.8872 2.8875 3.2200 3.2209 3.8231 3.8252 4.3134 4.3164 5.1273 5.1289 5.3238 5.3274 6.0322 6.0330 6.0875 6.0904 6.2320 6.2359 6.3710 6.3710 13.1705 13.1728 13.8754 13.8785 14.4004 14.4006 14.7563 14.7587 k = 0.1698 0.5000 0.1698 ( 2514 PWs) bands (ev): -6.9430 -6.9420 -6.9002 -6.8999 -5.5157 -5.5149 -5.4828 -5.4814 1.4651 1.4665 2.2424 2.2454 2.9323 2.9326 3.3175 3.3183 3.7881 3.7903 4.2384 4.2413 5.0589 5.0606 5.2557 5.2593 6.0123 6.0130 6.0663 6.0692 6.2230 6.2270 6.3588 6.3588 13.1474 13.1497 13.8587 13.8616 14.3462 14.3463 14.6883 14.6907 k = 0.1604 0.5000 0.1604 ( 2514 PWs) bands (ev): -6.9664 -6.9655 -6.9247 -6.9244 -5.4919 -5.4912 -5.4618 -5.4604 1.5216 1.5230 2.3127 2.3158 2.9653 2.9656 3.4134 3.4143 3.7671 3.7694 4.1663 4.1692 4.9896 4.9913 5.1854 5.1892 5.9933 5.9940 6.0455 6.0485 6.2156 6.2196 6.3470 6.3470 13.1196 13.1219 13.8451 13.8480 14.2948 14.2950 14.6212 14.6235 k = 0.1509 0.5000 0.1509 ( 2522 PWs) bands (ev): -6.9888 -6.9879 -6.9480 -6.9477 -5.4687 -5.4680 -5.4413 -5.4400 1.5769 1.5784 2.3842 2.3874 2.9856 2.9859 3.5073 3.5082 3.7607 3.7631 4.0975 4.1002 4.9195 4.9213 5.1133 5.1171 5.9754 5.9760 6.0253 6.0284 6.2099 6.2139 6.3357 6.3357 13.0880 13.0902 13.8343 13.8370 14.2465 14.2467 14.5553 14.5575 k = 0.1415 0.5000 0.1415 ( 2518 PWs) bands (ev): -7.0101 -7.0093 -6.9701 -6.9698 -5.4462 -5.4455 -5.4216 -5.4202 1.6308 1.6323 2.4568 2.4601 2.9943 2.9946 3.5984 3.5991 3.7683 3.7710 4.0321 4.0347 4.8491 4.8510 5.0394 5.0433 5.9585 5.9590 6.0058 6.0089 6.2059 6.2099 6.3249 6.3249 13.0535 13.0556 13.8258 13.8283 14.2013 14.2015 14.4909 14.4931 k = 0.1321 0.5000 0.1321 ( 2526 PWs) bands (ev): -7.0302 -7.0294 -6.9909 -6.9906 -5.4245 -5.4239 -5.4025 -5.4013 1.6827 1.6842 2.5305 2.5338 2.9938 2.9941 3.6850 3.6855 3.7886 3.7916 3.9704 3.9728 4.7788 4.7806 4.9639 4.9678 5.9425 5.9430 5.9869 5.9900 6.2033 6.2073 6.3145 6.3146 13.0167 13.0188 13.8191 13.8215 14.1592 14.1593 14.4284 14.4305 k = 0.1226 0.5000 0.1226 ( 2526 PWs) bands (ev): -7.0491 -7.0484 -7.0105 -7.0102 -5.4038 -5.4032 -5.3844 -5.3832 1.7321 1.7337 2.6049 2.6083 2.9874 2.9877 3.7627 3.7629 3.8225 3.8260 3.9125 3.9147 4.7089 4.7108 4.8870 4.8910 5.9276 5.9282 5.9687 5.9718 6.2023 6.2063 6.3049 6.3049 12.9785 12.9804 13.8142 13.8163 14.1201 14.1203 14.3681 14.3701 k = 0.1132 0.5000 0.1132 ( 2520 PWs) bands (ev): -7.0668 -7.0661 -7.0287 -7.0285 -5.3841 -5.3835 -5.3671 -5.3660 1.7785 1.7801 2.6800 2.6835 2.9781 2.9784 3.8203 3.8210 3.8586 3.8608 3.8776 3.8807 4.6403 4.6422 4.8089 4.8129 5.9138 5.9143 5.9513 5.9544 6.2028 6.2066 6.2958 6.2958 12.9396 12.9414 13.8106 13.8126 14.0842 14.0843 14.3102 14.3122 k = 0.1038 0.5000 0.1038 ( 2516 PWs) bands (ev): -7.0832 -7.0826 -7.0456 -7.0454 -5.3655 -5.3650 -5.3509 -5.3499 1.8213 1.8229 2.7555 2.7591 2.9688 2.9691 3.8092 3.8111 3.8617 3.8631 3.9464 3.9487 4.5736 4.5756 4.7297 4.7337 5.9011 5.9016 5.9347 5.9378 6.2044 6.2081 6.2873 6.2874 12.9006 12.9023 13.8084 13.8103 14.0513 14.0514 14.2552 14.2570 k = 0.0943 0.5000 0.0943 ( 2520 PWs) bands (ev): -7.0983 -7.0977 -7.0612 -7.0609 -5.3481 -5.3477 -5.3358 -5.3349 1.8601 1.8615 2.8312 2.8347 2.9615 2.9618 3.7644 3.7661 3.8981 3.9000 4.0140 4.0159 4.5105 4.5124 4.6498 4.6537 5.8893 5.8898 5.9189 5.9220 6.2070 6.2105 6.2794 6.2795 12.8622 12.8639 13.8074 13.8091 14.0214 14.0216 14.2031 14.2048 k = 0.0849 0.5000 0.0849 ( 2520 PWs) bands (ev): -7.1120 -7.1115 -7.0753 -7.0750 -5.3321 -5.3318 -5.3218 -5.3210 1.8942 1.8956 2.9064 2.9100 2.9576 2.9579 3.7246 3.7261 3.9317 3.9339 4.0747 4.0762 4.4531 4.4549 4.5693 4.5732 5.8787 5.8792 5.9042 5.9071 6.2106 6.2138 6.2723 6.2724 12.8252 12.8266 13.8075 13.8090 13.9946 13.9947 14.1542 14.1558 k = 0.0755 0.5000 0.0755 ( 2516 PWs) bands (ev): -7.1244 -7.1239 -7.0880 -7.0878 -5.3176 -5.3173 -5.3091 -5.3084 1.9235 1.9249 2.9580 2.9583 2.9806 2.9842 3.6904 3.6918 3.9619 3.9644 4.1237 4.1246 4.4060 4.4076 4.4886 4.4924 5.8691 5.8697 5.8905 5.8933 6.2147 6.2177 6.2658 6.2660 12.7900 12.7913 13.8087 13.8102 13.9706 13.9708 14.1087 14.1102 k = 0.0660 0.5000 0.0660 ( 2528 PWs) bands (ev): -7.1353 -7.1349 -7.0992 -7.0990 -5.3046 -5.3043 -5.2976 -5.2970 1.9479 1.9492 2.9628 2.9631 3.0528 3.0564 3.6624 3.6636 3.9875 3.9903 4.1537 4.1538 4.3772 4.3781 4.4081 4.4118 5.8606 5.8612 5.8778 5.8805 6.2191 6.2218 6.2601 6.2602 12.7573 12.7585 13.8112 13.8125 13.9497 13.9498 14.0667 14.0682 k = 0.0566 0.5000 0.0566 ( 2538 PWs) bands (ev): -7.1449 -7.1445 -7.1090 -7.1088 -5.2931 -5.2930 -5.2875 -5.2870 1.9676 1.9688 2.9716 2.9719 3.1217 3.1253 3.6418 3.6428 4.0067 4.0098 4.1582 4.1596 4.3278 4.3316 4.3740 4.3741 5.8532 5.8538 5.8665 5.8690 6.2236 6.2259 6.2550 6.2553 12.7277 12.7287 13.8148 13.8160 13.9316 13.9317 14.0285 14.0298 k = 0.0472 0.5000 0.0472 ( 2538 PWs) bands (ev): -7.1530 -7.1527 -7.1173 -7.1171 -5.2834 -5.2833 -5.2787 -5.2784 1.9830 1.9839 2.9834 2.9837 3.1852 3.1885 3.6299 3.6309 4.0166 4.0197 4.1473 4.1494 4.2493 4.2529 4.3897 4.3901 5.8469 5.8475 5.8567 5.8590 6.2281 6.2300 6.2508 6.2511 12.7017 12.7025 13.8199 13.8210 13.9163 13.9164 13.9939 13.9952 k = 0.0377 0.5000 0.0377 ( 2534 PWs) bands (ev): -7.1596 -7.1594 -7.1240 -7.1239 -5.2755 -5.2754 -5.2714 -5.2713 1.9945 1.9953 2.9968 2.9970 3.2403 3.2432 3.6288 3.6298 4.0145 4.0171 4.1372 4.1391 4.1733 4.1765 4.4126 4.4132 5.8417 5.8423 5.8486 5.8507 6.2322 6.2336 6.2473 6.2477 12.6797 12.6804 13.8264 13.8274 13.9039 13.9040 13.9631 13.9642 k = 0.0283 0.5000 0.0283 ( 2532 PWs) bands (ev): -7.1648 -7.1646 -7.1293 -7.1293 -5.2694 -5.2693 -5.2656 -5.2655 2.0027 2.0033 3.0100 3.0101 3.2838 3.2862 3.6398 3.6409 4.0024 4.0042 4.1013 4.1046 4.1345 4.1361 4.4346 4.4352 5.8374 5.8381 5.8424 5.8441 6.2356 6.2365 6.2447 6.2452 12.6622 12.6627 13.8346 13.8355 13.8943 13.8944 13.9359 13.9370 k = 0.0189 0.5000 0.0189 ( 2540 PWs) bands (ev): -7.1685 -7.1684 -7.1331 -7.1331 -5.2650 -5.2649 -5.2614 -5.2614 2.0081 2.0085 3.0211 3.0212 3.3138 3.3154 3.6613 3.6625 3.9874 3.9885 4.0381 4.0407 4.1362 4.1371 4.4520 4.4524 5.8343 5.8347 5.8382 5.8394 6.2381 6.2384 6.2430 6.2436 12.6495 12.6499 13.8444 13.8453 13.8874 13.8875 13.9124 13.9133 k = 0.0094 0.5000 0.0094 ( 2548 PWs) bands (ev): -7.1707 -7.1706 -7.1354 -7.1354 -5.2624 -5.2624 -5.2588 -5.2588 2.0112 2.0114 3.0286 3.0286 3.3307 3.3315 3.6852 3.6861 3.9757 3.9762 3.9913 3.9929 4.1386 4.1390 4.4629 4.4632 5.8322 5.8324 5.8360 5.8366 6.2391 6.2392 6.2425 6.2430 12.6418 12.6420 13.8559 13.8567 13.8832 13.8833 13.8927 13.8936 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -7.1714 -7.1714 -7.1361 -7.1361 -5.2615 -5.2615 -5.2580 -5.2580 2.0122 2.0122 3.0312 3.0312 3.3362 3.3362 3.6967 3.6967 3.9690 3.9690 3.9760 3.9760 4.1397 4.1397 4.4668 4.4668 5.8315 5.8315 5.8355 5.8355 6.2393 6.2393 6.2427 6.2427 12.6393 12.6393 13.8647 13.8647 13.8812 13.8812 13.8825 13.8825 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -6.3303 -6.3303 -6.2539 -6.2539 -6.1955 -6.1955 -6.1944 -6.1944 1.6851 1.6851 2.2475 2.2475 2.7374 2.7374 2.7384 2.7384 4.2570 4.2570 4.2669 4.2669 4.2680 4.2680 4.6042 4.6042 6.3947 6.3947 6.3967 6.3967 6.6057 6.6057 6.7558 6.7558 14.2215 14.2215 14.3456 14.3456 14.9836 14.9836 14.9862 14.9862 k = 0.5000 0.5000 0.0132 ( 2504 PWs) bands (ev): -6.3301 -6.3301 -6.2534 -6.2534 -6.1953 -6.1953 -6.1941 -6.1941 1.6793 1.6793 2.2454 2.2454 2.7303 2.7303 2.7314 2.7314 4.2592 4.2592 4.2746 4.2746 4.2757 4.2757 4.6115 4.6115 6.3949 6.3949 6.3968 6.3968 6.6058 6.6058 6.7558 6.7558 14.2070 14.2070 14.3566 14.3566 14.9844 14.9844 14.9871 14.9871 k = 0.5000 0.5000 0.0263 ( 2520 PWs) bands (ev): -6.3297 -6.3297 -6.2522 -6.2522 -6.1944 -6.1944 -6.1933 -6.1933 1.6620 1.6620 2.2391 2.2391 2.7096 2.7096 2.7106 2.7106 4.2664 4.2664 4.2974 4.2974 4.2984 4.2984 4.6331 4.6331 6.3953 6.3953 6.3973 6.3973 6.6061 6.6061 6.7558 6.7558 14.1725 14.1725 14.3812 14.3812 14.9867 14.9867 14.9894 14.9894 k = 0.5000 0.5000 0.0395 ( 2520 PWs) bands (ev): -6.3291 -6.3291 -6.2502 -6.2502 -6.1931 -6.1931 -6.1919 -6.1919 1.6343 1.6343 2.2282 2.2282 2.6765 2.6765 2.6775 2.6775 4.2794 4.2794 4.3340 4.3340 4.3350 4.3350 4.6675 4.6675 6.3961 6.3961 6.3981 6.3981 6.6066 6.6066 6.7559 6.7559 14.1276 14.1276 14.4096 14.4096 14.9907 14.9907 14.9934 14.9934 k = 0.5000 0.5000 0.0526 ( 2520 PWs) bands (ev): -6.3281 -6.3281 -6.2473 -6.2473 -6.1912 -6.1912 -6.1900 -6.1900 1.5974 1.5974 2.2122 2.2122 2.6326 2.6326 2.6336 2.6336 4.2993 4.2993 4.3826 4.3826 4.3836 4.3836 4.7128 4.7128 6.3972 6.3972 6.3993 6.3993 6.6074 6.6074 6.7560 6.7560 14.0762 14.0762 14.4384 14.4384 14.9963 14.9963 14.9989 14.9989 k = 0.5000 0.5000 0.0658 ( 2512 PWs) bands (ev): -6.3269 -6.3269 -6.2437 -6.2437 -6.1887 -6.1887 -6.1876 -6.1876 1.5526 1.5526 2.1907 2.1907 2.5800 2.5800 2.5810 2.5810 4.3270 4.3270 4.4414 4.4414 4.4423 4.4423 4.7674 4.7674 6.3986 6.3986 6.4008 6.4008 6.6084 6.6084 6.7561 6.7561 14.0198 14.0198 14.4666 14.4666 15.0032 15.0032 15.0059 15.0059 k = 0.5000 0.5000 0.0789 ( 2520 PWs) bands (ev): -6.3253 -6.3253 -6.2394 -6.2394 -6.1858 -6.1858 -6.1846 -6.1846 1.5013 1.5013 2.1635 2.1635 2.5205 2.5205 2.5215 2.5215 4.3625 4.3625 4.5082 4.5082 4.5091 4.5091 4.8293 4.8293 6.4004 6.4004 6.4026 6.4026 6.6096 6.6096 6.7563 6.7563 13.9589 13.9589 14.4940 14.4940 15.0115 15.0115 15.0141 15.0141 k = 0.5000 0.5000 0.0921 ( 2528 PWs) bands (ev): -6.3235 -6.3235 -6.2344 -6.2344 -6.1824 -6.1824 -6.1812 -6.1812 1.4449 1.4449 2.1308 2.1308 2.4556 2.4556 2.4567 2.4567 4.4061 4.4061 4.5816 4.5816 4.5825 4.5825 4.8972 4.8972 6.4024 6.4024 6.4047 6.4047 6.6109 6.6109 6.7564 6.7564 13.8940 13.8940 14.5207 14.5207 15.0209 15.0209 15.0235 15.0235 k = 0.5000 0.5000 0.1053 ( 2528 PWs) bands (ev): -6.3214 -6.3214 -6.2288 -6.2288 -6.1784 -6.1784 -6.1773 -6.1773 1.3845 1.3845 2.0930 2.0930 2.3869 2.3869 2.3880 2.3880 4.4572 4.4572 4.6600 4.6600 4.6609 4.6609 4.9700 4.9700 6.4048 6.4048 6.4071 6.4071 6.6125 6.6125 6.7566 6.7566 13.8256 13.8256 14.5470 14.5470 15.0313 15.0313 15.0339 15.0339 k = 0.5000 0.5000 0.1184 ( 2520 PWs) bands (ev): -6.3189 -6.3189 -6.2225 -6.2225 -6.1741 -6.1741 -6.1729 -6.1729 1.3210 1.3210 2.0506 2.0506 2.3155 2.3155 2.3166 2.3166 4.5152 4.5152 4.7423 4.7423 4.7432 4.7432 5.0466 5.0466 6.4075 6.4075 6.4100 6.4100 6.6144 6.6144 6.7568 6.7568 13.7541 13.7541 14.5729 14.5729 15.0426 15.0426 15.0452 15.0452 k = 0.5000 0.5000 0.1316 ( 2520 PWs) bands (ev): -6.3161 -6.3161 -6.2158 -6.2158 -6.1693 -6.1693 -6.1682 -6.1682 1.2554 1.2554 2.0043 2.0043 2.2424 2.2424 2.2435 2.2435 4.5793 4.5793 4.8273 4.8273 4.8283 4.8283 5.1262 5.1262 6.4105 6.4105 6.4131 6.4131 6.6163 6.6163 6.7570 6.7570 13.6798 13.6798 14.5986 14.5986 15.0544 15.0544 15.0569 15.0569 k = 0.5000 0.5000 0.1447 ( 2520 PWs) bands (ev): -6.3131 -6.3131 -6.2085 -6.2085 -6.1641 -6.1641 -6.1630 -6.1630 1.1883 1.1883 1.9547 1.9547 2.1682 2.1682 2.1694 2.1694 4.6487 4.6487 4.9143 4.9143 4.9154 4.9154 5.2080 5.2080 6.4138 6.4138 6.4165 6.4165 6.6184 6.6184 6.7572 6.7572 13.6032 13.6032 14.6243 14.6243 15.0666 15.0666 15.0691 15.0691 k = 0.5000 0.5000 0.1579 ( 2524 PWs) bands (ev): -6.3097 -6.3097 -6.2008 -6.2008 -6.1586 -6.1586 -6.1574 -6.1574 1.1204 1.1204 1.9026 1.9026 2.0938 2.0938 2.0949 2.0949 4.7226 4.7226 5.0024 5.0024 5.0036 5.0036 5.2914 5.2914 6.4174 6.4174 6.4202 6.4202 6.6207 6.6207 6.7574 6.7574 13.5246 13.5246 14.6500 14.6500 15.0788 15.0788 15.0812 15.0812 k = 0.5000 0.5000 0.1711 ( 2524 PWs) bands (ev): -6.3061 -6.3061 -6.1927 -6.1927 -6.1527 -6.1527 -6.1516 -6.1516 1.0522 1.0522 1.8486 1.8486 2.0195 2.0195 2.0207 2.0207 4.8002 4.8002 5.0911 5.0911 5.0923 5.0923 5.3757 5.3757 6.4213 6.4213 6.4243 6.4243 6.6232 6.6232 6.7576 6.7576 13.4445 13.4445 14.6758 14.6758 15.0907 15.0907 15.0931 15.0931 k = 0.5000 0.5000 0.1842 ( 2520 PWs) bands (ev): -6.3022 -6.3022 -6.1842 -6.1842 -6.1465 -6.1465 -6.1454 -6.1454 0.9841 0.9841 1.7933 1.7933 1.9459 1.9459 1.9472 1.9472 4.8808 4.8808 5.1798 5.1798 5.1812 5.1812 5.4606 5.4606 6.4255 6.4255 6.4287 6.4287 6.6258 6.6258 6.7578 6.7578 13.3631 13.3631 14.7016 14.7016 15.1021 15.1021 15.1045 15.1045 k = 0.5000 0.5000 0.1974 ( 2512 PWs) bands (ev): -6.2982 -6.2982 -6.1755 -6.1755 -6.1401 -6.1401 -6.1390 -6.1390 0.9166 0.9166 1.7373 1.7373 1.8734 1.8734 1.8747 1.8747 4.9636 4.9636 5.2679 5.2679 5.2695 5.2695 5.5456 5.5456 6.4301 6.4301 6.4335 6.4335 6.6285 6.6285 6.7581 6.7581 13.2810 13.2810 14.7273 14.7273 15.1126 15.1126 15.1149 15.1149 k = 0.5000 0.5000 0.2105 ( 2512 PWs) bands (ev): -6.2939 -6.2939 -6.1665 -6.1665 -6.1334 -6.1334 -6.1323 -6.1323 0.8500 0.8500 1.6811 1.6811 1.8022 1.8022 1.8035 1.8035 5.0480 5.0480 5.3550 5.3550 5.3568 5.3568 5.6301 5.6301 6.4350 6.4350 6.4386 6.4386 6.6313 6.6313 6.7582 6.7582 13.1985 13.1985 14.7530 14.7530 15.1219 15.1219 15.1241 15.1241 k = 0.5000 0.5000 0.2237 ( 2520 PWs) bands (ev): -6.2894 -6.2894 -6.1574 -6.1574 -6.1266 -6.1266 -6.1255 -6.1255 0.7846 0.7846 1.6251 1.6251 1.7326 1.7326 1.7340 1.7340 5.1334 5.1334 5.4407 5.4407 5.4428 5.4428 5.7138 5.7138 6.4402 6.4402 6.4441 6.4441 6.6342 6.6342 6.7583 6.7583 13.1159 13.1159 14.7783 14.7783 15.1296 15.1296 15.1318 15.1318 k = 0.5000 0.5000 0.2368 ( 2520 PWs) bands (ev): -6.2848 -6.2848 -6.1481 -6.1481 -6.1196 -6.1196 -6.1186 -6.1186 0.7207 0.7207 1.5697 1.5697 1.6650 1.6650 1.6664 1.6664 5.2193 5.2193 5.5246 5.5246 5.5269 5.5269 5.7963 5.7963 6.4459 6.4459 6.4501 6.4501 6.6372 6.6372 6.7584 6.7584 13.0336 13.0336 14.8032 14.8032 15.1355 15.1355 15.1377 15.1377 k = 0.5000 0.5000 0.2500 ( 2504 PWs) bands (ev): -6.2801 -6.2801 -6.1388 -6.1388 -6.1126 -6.1126 -6.1115 -6.1115 0.6585 0.6585 1.5153 1.5153 1.5994 1.5994 1.6008 1.6008 5.3052 5.3052 5.6062 5.6062 5.6088 5.6088 5.8774 5.8774 6.4521 6.4521 6.4566 6.4566 6.6403 6.6403 6.7585 6.7585 12.9519 12.9519 14.8275 14.8275 15.1395 15.1395 15.1415 15.1415 k = 0.5000 0.5000 0.2632 ( 2504 PWs) bands (ev): -6.2753 -6.2753 -6.1294 -6.1294 -6.1055 -6.1055 -6.1045 -6.1045 0.5983 0.5983 1.4622 1.4622 1.5362 1.5362 1.5376 1.5376 5.3904 5.3904 5.6851 5.6851 5.6881 5.6881 5.9566 5.9566 6.4588 6.4588 6.4636 6.4636 6.6434 6.6434 6.7586 6.7586 12.8713 12.8713 14.8508 14.8508 15.1412 15.1412 15.1432 15.1432 k = 0.5000 0.5000 0.2763 ( 2496 PWs) bands (ev): -6.2705 -6.2705 -6.1201 -6.1201 -6.0985 -6.0985 -6.0974 -6.0974 0.5403 0.5403 1.4107 1.4107 1.4754 1.4754 1.4769 1.4769 5.4746 5.4746 5.7610 5.7610 5.7642 5.7642 6.0336 6.0336 6.4661 6.4661 6.4713 6.4713 6.6465 6.6465 6.7586 6.7586 12.7920 12.7920 14.8729 14.8729 15.1406 15.1406 15.1426 15.1426 k = 0.5000 0.5000 0.2895 ( 2496 PWs) bands (ev): -6.2657 -6.2657 -6.1109 -6.1109 -6.0915 -6.0915 -6.0904 -6.0904 0.4847 0.4847 1.3610 1.3610 1.4173 1.4173 1.4189 1.4189 5.5572 5.5572 5.8332 5.8332 5.8369 5.8369 6.1081 6.1081 6.4741 6.4741 6.4797 6.4797 6.6497 6.6497 6.7585 6.7585 12.7145 12.7145 14.8937 14.8937 15.1378 15.1378 15.1396 15.1396 k = 0.5000 0.5000 0.3026 ( 2504 PWs) bands (ev): -6.2609 -6.2609 -6.1019 -6.1019 -6.0846 -6.0846 -6.0835 -6.0835 0.4315 0.4315 1.3132 1.3132 1.3620 1.3620 1.3636 1.3636 5.6379 5.6379 5.9015 5.9015 5.9056 5.9056 6.1798 6.1798 6.4830 6.4830 6.4891 6.4891 6.6528 6.6528 6.7584 6.7584 12.6390 12.6390 14.9128 14.9128 15.1327 15.1327 15.1344 15.1344 k = 0.5000 0.5000 0.3158 ( 2500 PWs) bands (ev): -6.2562 -6.2562 -6.0932 -6.0932 -6.0779 -6.0779 -6.0768 -6.0768 0.3811 0.3811 1.2678 1.2678 1.3096 1.3096 1.3112 1.3112 5.7161 5.7161 5.9653 5.9653 5.9698 5.9698 6.2484 6.2484 6.4930 6.4930 6.4995 6.4995 6.6559 6.6559 6.7582 6.7582 12.5660 12.5660 14.9301 14.9301 15.1256 15.1256 15.1273 15.1273 k = 0.5000 0.5000 0.3289 ( 2512 PWs) bands (ev): -6.2517 -6.2517 -6.0847 -6.0847 -6.0714 -6.0714 -6.0703 -6.0703 0.3335 0.3335 1.2248 1.2248 1.2603 1.2603 1.2620 1.2620 5.7914 5.7914 6.0241 6.0241 6.0291 6.0291 6.3135 6.3135 6.5041 6.5041 6.5111 6.5111 6.6589 6.6589 6.7580 6.7580 12.4957 12.4957 14.9453 14.9453 15.1167 15.1167 15.1183 15.1183 k = 0.5000 0.5000 0.3421 ( 2512 PWs) bands (ev): -6.2473 -6.2473 -6.0766 -6.0766 -6.0651 -6.0651 -6.0641 -6.0641 0.2889 0.2889 1.1844 1.1844 1.2142 1.2142 1.2159 1.2159 5.8634 5.8634 6.0777 6.0777 6.0831 6.0831 6.3751 6.3751 6.5167 6.5167 6.5242 6.5242 6.6619 6.6619 6.7578 6.7578 12.4287 12.4287 14.9585 14.9585 15.1063 15.1063 15.1079 15.1079 k = 0.5000 0.5000 0.3553 ( 2512 PWs) bands (ev): -6.2431 -6.2431 -6.0688 -6.0688 -6.0592 -6.0592 -6.0581 -6.0581 0.2473 0.2473 1.1466 1.1466 1.1714 1.1714 1.1731 1.1731 5.9317 5.9317 6.1255 6.1255 6.1314 6.1314 6.4327 6.4327 6.5309 6.5309 6.5388 6.5388 6.6647 6.6647 6.7575 6.7575 12.3651 12.3651 14.9696 14.9696 15.0948 15.0948 15.0963 15.0963 k = 0.5000 0.5000 0.3684 ( 2512 PWs) bands (ev): -6.2391 -6.2391 -6.0616 -6.0616 -6.0536 -6.0536 -6.0525 -6.0525 0.2091 0.2091 1.1118 1.1118 1.1320 1.1320 1.1337 1.1337 5.9959 5.9959 6.1674 6.1674 6.1736 6.1736 6.4862 6.4862 6.5467 6.5467 6.5548 6.5548 6.6675 6.6675 6.7572 6.7572 12.3055 12.3055 14.9786 14.9786 15.0826 15.0826 15.0841 15.0841 k = 0.5000 0.5000 0.3816 ( 2496 PWs) bands (ev): -6.2354 -6.2354 -6.0549 -6.0549 -6.0483 -6.0483 -6.0473 -6.0473 0.1741 0.1741 1.0800 1.0800 1.0961 1.0961 1.0978 1.0978 6.0555 6.0555 6.2034 6.2034 6.2097 6.2097 6.5351 6.5351 6.5641 6.5641 6.5721 6.5721 6.6702 6.6702 6.7568 6.7568 12.2502 12.2502 14.9856 14.9856 15.0701 15.0701 15.0715 15.0715 k = 0.5000 0.5000 0.3947 ( 2496 PWs) bands (ev): -6.2319 -6.2319 -6.0487 -6.0487 -6.0436 -6.0436 -6.0425 -6.0425 0.1425 0.1425 1.0512 1.0512 1.0637 1.0637 1.0655 1.0655 6.1101 6.1101 6.2335 6.2335 6.2399 6.2399 6.5766 6.5766 6.5851 6.5851 6.5903 6.5903 6.6727 6.6727 6.7565 6.7565 12.1995 12.1995 14.9909 14.9909 15.0576 15.0576 15.0590 15.0590 k = 0.5000 0.5000 0.4079 ( 2496 PWs) bands (ev): -6.2288 -6.2288 -6.0431 -6.0431 -6.0393 -6.0393 -6.0381 -6.0381 0.1145 0.1145 1.0255 1.0255 1.0349 1.0349 1.0367 1.0367 6.1594 6.1594 6.2583 6.2583 6.2646 6.2646 6.5989 6.5989 6.6086 6.6086 6.6210 6.6210 6.6752 6.6752 6.7562 6.7562 12.1538 12.1538 14.9947 14.9947 15.0457 15.0457 15.0470 15.0470 k = 0.5000 0.5000 0.4211 ( 2496 PWs) bands (ev): -6.2261 -6.2261 -6.0383 -6.0383 -6.0354 -6.0354 -6.0343 -6.0343 0.0900 0.0900 1.0031 1.0031 1.0098 1.0098 1.0117 1.0117 6.2029 6.2029 6.2782 6.2782 6.2844 6.2844 6.6172 6.6172 6.6265 6.6265 6.6550 6.6550 6.6779 6.6779 6.7558 6.7558 12.1134 12.1134 14.9973 14.9973 15.0345 15.0345 15.0358 15.0358 k = 0.5000 0.5000 0.4342 ( 2500 PWs) bands (ev): -6.2238 -6.2238 -6.0341 -6.0341 -6.0322 -6.0322 -6.0310 -6.0310 0.0692 0.0692 0.9840 0.9840 0.9885 0.9885 0.9905 0.9905 6.2403 6.2403 6.2939 6.2939 6.2998 6.2998 6.6339 6.6339 6.6430 6.6430 6.6763 6.6763 6.6882 6.6882 6.7555 6.7555 12.0786 12.0786 14.9988 14.9988 15.0245 15.0245 15.0257 15.0257 k = 0.5000 0.5000 0.4474 ( 2504 PWs) bands (ev): -6.2218 -6.2218 -6.0306 -6.0306 -6.0294 -6.0294 -6.0282 -6.0282 0.0521 0.0521 0.9683 0.9683 0.9711 0.9711 0.9731 0.9731 6.2712 6.2712 6.3060 6.3060 6.3115 6.3115 6.6485 6.6485 6.6576 6.6576 6.6797 6.6797 6.7110 6.7110 6.7552 6.7552 12.0497 12.0497 14.9997 14.9997 15.0159 15.0159 15.0171 15.0171 k = 0.5000 0.5000 0.4605 ( 2512 PWs) bands (ev): -6.2202 -6.2202 -6.0280 -6.0280 -6.0273 -6.0273 -6.0260 -6.0260 0.0387 0.0387 0.9559 0.9559 0.9574 0.9574 0.9596 0.9596 6.2953 6.2953 6.3152 6.3152 6.3201 6.3201 6.6601 6.6601 6.6696 6.6696 6.6816 6.6816 6.7300 6.7300 6.7550 6.7550 12.0270 12.0270 15.0000 15.0000 15.0090 15.0090 15.0101 15.0101 k = 0.5000 0.5000 0.4737 ( 2512 PWs) bands (ev): -6.2191 -6.2191 -6.0261 -6.0261 -6.0258 -6.0258 -6.0243 -6.0243 0.0291 0.0291 0.9470 0.9470 0.9476 0.9476 0.9500 0.9500 6.3120 6.3120 6.3221 6.3221 6.3260 6.3260 6.6684 6.6684 6.6784 6.6784 6.6834 6.6834 6.7437 6.7437 6.7549 6.7549 12.0106 12.0106 15.0000 15.0000 15.0040 15.0040 15.0050 15.0050 k = 0.5000 0.5000 0.4868 ( 2512 PWs) bands (ev): -6.2185 -6.2185 -6.0250 -6.0250 -6.0248 -6.0248 -6.0233 -6.0233 0.0234 0.0234 0.9416 0.9416 0.9417 0.9417 0.9443 0.9443 6.3204 6.3204 6.3279 6.3279 6.3294 6.3294 6.6729 6.6729 6.6839 6.6839 6.6850 6.6850 6.7520 6.7520 6.7548 6.7548 12.0008 12.0008 14.9996 14.9996 15.0013 15.0013 15.0019 15.0019 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -6.2182 -6.2182 -6.0246 -6.0246 -6.0246 -6.0246 -6.0230 -6.0230 0.0215 0.0215 0.9398 0.9398 0.9398 0.9398 0.9424 0.9424 6.3225 6.3225 6.3305 6.3305 6.3305 6.3305 6.6742 6.6742 6.6857 6.6857 6.6857 6.6857 6.7548 6.7548 6.7548 6.7548 11.9975 11.9975 14.9991 14.9991 15.0008 15.0008 15.0008 15.0008 Writing output data file Al3BN4.save init_run : 3.91s CPU 13.06s WALL ( 1 calls) electrons : 244.74s CPU 249.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.48s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 244.71s CPU 248.77s WALL ( 1 calls) v_of_rho : 0.25s CPU 0.78s WALL ( 1 calls) v_h : 0.04s CPU 0.04s WALL ( 1 calls) v_xc : 0.21s CPU 0.46s WALL ( 1 calls) newd : 0.39s CPU 0.52s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 291 calls) cegterg : 218.97s CPU 220.62s WALL ( 504 calls) Called by sum_band: Called by *egterg: h_psi : 107.58s CPU 112.14s WALL ( 7595 calls) s_psi : 16.43s CPU 16.72s WALL ( 7595 calls) g_psi : 0.21s CPU 0.24s WALL ( 6800 calls) cdiaghg : 71.23s CPU 70.35s WALL ( 7091 calls) cegterg:over : 21.31s CPU 18.95s WALL ( 6800 calls) cegterg:upda : 2.01s CPU 3.61s WALL ( 6800 calls) cegterg:last : 2.15s CPU 2.72s WALL ( 1377 calls) Called by h_psi: h_psi:vloc : 74.30s CPU 77.87s WALL ( 7595 calls) h_psi:vnl : 33.20s CPU 34.00s WALL ( 7595 calls) add_vuspsi : 11.71s CPU 14.40s WALL ( 7595 calls) General routines calbec : 21.46s CPU 19.46s WALL ( 7595 calls) fft : 0.36s CPU 1.18s WALL ( 19 calls) ffts : 0.05s CPU 0.05s WALL ( 4 calls) fftw : 71.17s CPU 73.85s WALL ( 699476 calls) interpolate : 0.14s CPU 0.15s WALL ( 4 calls) davcio : 0.02s CPU 0.65s WALL ( 582 calls) Parallel routines fft_scatter : 50.08s CPU 51.31s WALL ( 699499 calls) PWSCF : 4m39.81s CPU 5m47.65s WALL This run was terminated on: 14:32: 1 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=