Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:19:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./As4C3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 30 9 2071 729 121 Max 64 31 10 2072 743 124 Sum 1993 989 293 66299 23583 3887 bravais-lattice index = 14 lattice parameter (alat) = 8.7159 a.u. unit-cell volume = 662.1246 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.715920 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 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= 268 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0037313 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0037313 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0037313 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0037313 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0037313 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0037313 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0037313 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0037313 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0037313 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0037313 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0037313 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0037313 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0037313 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0037313 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0037313 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0037313 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0037313 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0037313 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0037313 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0037313 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0037313 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0037313 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0037313 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0037313 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0037313 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0037313 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0037313 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0037313 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0037313 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0037313 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0037313 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0037313 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0037313 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0037313 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037313 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037313 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0037313 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0037313 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0037313 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0037313 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0037313 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0037313 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0037313 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0037313 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0037313 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0037313 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0037313 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0037313 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0037313 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0037313 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0037313 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0037313 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0037313 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0037313 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0037313 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0037313 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0037313 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0037313 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0037313 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0037313 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0037313 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0037313 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0037313 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0037313 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0037313 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0037313 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0037313 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0037313 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0037313 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0037313 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 74) = ( 0.4897959 0.4897959 -0.0000000), wk = 0.0037313 k( 75) = ( 0.4795918 0.4795918 -0.0000000), wk = 0.0037313 k( 76) = ( 0.4693878 0.4693878 -0.0000000), wk = 0.0037313 k( 77) = ( 0.4591837 0.4591837 -0.0000000), wk = 0.0037313 k( 78) = ( 0.4489796 0.4489796 -0.0000000), wk = 0.0037313 k( 79) = ( 0.4387755 0.4387755 -0.0000000), wk = 0.0037313 k( 80) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0037313 k( 81) = ( 0.4183674 0.4183673 -0.0000000), wk = 0.0037313 k( 82) = ( 0.4081633 0.4081633 -0.0000000), wk = 0.0037313 k( 83) = ( 0.3979592 0.3979592 -0.0000000), wk = 0.0037313 k( 84) = ( 0.3877551 0.3877551 -0.0000000), wk = 0.0037313 k( 85) = ( 0.3775510 0.3775510 -0.0000000), wk = 0.0037313 k( 86) = ( 0.3673469 0.3673469 -0.0000000), wk = 0.0037313 k( 87) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0037313 k( 88) = ( 0.3469388 0.3469388 -0.0000000), wk = 0.0037313 k( 89) = ( 0.3367347 0.3367347 -0.0000000), wk = 0.0037313 k( 90) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0037313 k( 91) = ( 0.3163265 0.3163265 -0.0000000), wk = 0.0037313 k( 92) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0037313 k( 93) = ( 0.2959184 0.2959184 -0.0000000), wk = 0.0037313 k( 94) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0037313 k( 95) = ( 0.2755102 0.2755102 -0.0000000), wk = 0.0037313 k( 96) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0037313 k( 97) = ( 0.2551020 0.2551020 -0.0000000), wk = 0.0037313 k( 98) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0037313 k( 99) = ( 0.2346939 0.2346939 -0.0000000), wk = 0.0037313 k( 100) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0037313 k( 101) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0037313 k( 102) = ( 0.2040816 0.2040816 -0.0000000), wk = 0.0037313 k( 103) = ( 0.1938776 0.1938775 -0.0000000), wk = 0.0037313 k( 104) = ( 0.1836735 0.1836735 -0.0000000), wk = 0.0037313 k( 105) = ( 0.1734694 0.1734694 -0.0000000), wk = 0.0037313 k( 106) = ( 0.1632653 0.1632653 -0.0000000), wk = 0.0037313 k( 107) = ( 0.1530612 0.1530612 -0.0000000), wk = 0.0037313 k( 108) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0037313 k( 109) = ( 0.1326531 0.1326531 -0.0000000), wk = 0.0037313 k( 110) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0037313 k( 111) = ( 0.1122449 0.1122449 -0.0000000), wk = 0.0037313 k( 112) = ( 0.1020408 0.1020408 -0.0000000), wk = 0.0037313 k( 113) = ( 0.0918367 0.0918367 -0.0000000), wk = 0.0037313 k( 114) = ( 0.0816327 0.0816326 -0.0000000), wk = 0.0037313 k( 115) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0037313 k( 116) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0037313 k( 117) = ( 0.0510204 0.0510204 -0.0000000), wk = 0.0037313 k( 118) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0037313 k( 119) = ( 0.0306122 0.0306122 -0.0000000), wk = 0.0037313 k( 120) = ( 0.0204082 0.0204082 -0.0000000), wk = 0.0037313 k( 121) = ( 0.0102041 0.0102041 -0.0000000), wk = 0.0037313 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 124) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0037313 k( 125) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0037313 k( 126) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0037313 k( 127) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0037313 k( 128) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0037313 k( 129) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0037313 k( 130) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0037313 k( 131) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0037313 k( 132) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0037313 k( 133) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0037313 k( 134) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0037313 k( 135) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0037313 k( 136) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0037313 k( 137) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0037313 k( 138) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0037313 k( 139) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0037313 k( 140) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0037313 k( 141) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0037313 k( 142) = ( 0.1610169 0.1610169 0.1610169), wk = 0.0037313 k( 143) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0037313 k( 144) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0037313 k( 145) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0037313 k( 146) = ( 0.1949153 0.1949152 0.1949152), wk = 0.0037313 k( 147) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0037313 k( 148) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0037313 k( 149) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0037313 k( 150) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0037313 k( 151) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0037313 k( 152) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0037313 k( 153) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0037313 k( 154) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0037313 k( 155) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0037313 k( 156) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0037313 k( 157) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0037313 k( 158) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0037313 k( 159) = ( 0.3050848 0.3050847 0.3050847), wk = 0.0037313 k( 160) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0037313 k( 161) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0037313 k( 162) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0037313 k( 163) = ( 0.3389831 0.3389830 0.3389830), wk = 0.0037313 k( 164) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0037313 k( 165) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0037313 k( 166) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0037313 k( 167) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0037313 k( 168) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0037313 k( 169) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0037313 k( 170) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0037313 k( 171) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0037313 k( 172) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0037313 k( 173) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0037313 k( 174) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0037313 k( 175) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0037313 k( 176) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0037313 k( 177) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0037313 k( 178) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0037313 k( 179) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0037313 k( 180) = ( 0.4830508 0.4830508 0.4830508), wk = 0.0037313 k( 181) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0037313 k( 182) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 184) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037313 k( 185) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037313 k( 186) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037313 k( 187) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037313 k( 188) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037313 k( 189) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037313 k( 190) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037313 k( 191) = ( 0.4183674 0.5000000 0.4183673), wk = 0.0037313 k( 192) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037313 k( 193) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037313 k( 194) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037313 k( 195) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037313 k( 196) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037313 k( 197) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037313 k( 198) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037313 k( 199) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037313 k( 200) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037313 k( 201) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037313 k( 202) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037313 k( 203) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037313 k( 204) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037313 k( 205) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037313 k( 206) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037313 k( 207) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037313 k( 208) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037313 k( 209) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037313 k( 210) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037313 k( 211) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037313 k( 212) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037313 k( 213) = ( 0.1938776 0.5000000 0.1938775), wk = 0.0037313 k( 214) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037313 k( 215) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037313 k( 216) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037313 k( 217) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037313 k( 218) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037313 k( 219) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037313 k( 220) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037313 k( 221) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037313 k( 222) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037313 k( 223) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037313 k( 224) = ( 0.0816327 0.5000000 0.0816326), wk = 0.0037313 k( 225) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037313 k( 226) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037313 k( 227) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037313 k( 228) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037313 k( 229) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037313 k( 230) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037313 k( 231) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037313 k( 232) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0037313 k( 233) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0037313 k( 234) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037313 k( 235) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037313 k( 236) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037313 k( 237) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037313 k( 238) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037313 k( 239) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037313 k( 240) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037313 k( 241) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037313 k( 242) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037313 k( 243) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037313 k( 244) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037313 k( 245) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037313 k( 246) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037313 k( 247) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037313 k( 248) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037313 k( 249) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037313 k( 250) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037313 k( 251) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037313 k( 252) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037313 k( 253) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037313 k( 254) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037313 k( 255) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037313 k( 256) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037313 k( 257) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037313 k( 258) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037313 k( 259) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037313 k( 260) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037313 k( 261) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037313 k( 262) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037313 k( 263) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037313 k( 264) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037313 k( 265) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037313 k( 266) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037313 k( 267) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037313 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0037313 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0037313 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0037313 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0037313 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0037313 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0037313 k( 8) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0037313 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0037313 k( 10) = ( 0.0000000 0.1285714 0.0000000), wk = 0.0037313 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0037313 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0037313 k( 13) = ( 0.0000000 0.1714286 0.0000000), wk = 0.0037313 k( 14) = ( 0.0000000 0.1857143 0.0000000), wk = 0.0037313 k( 15) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0037313 k( 16) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0037313 k( 17) = ( 0.0000000 0.2285714 0.0000000), wk = 0.0037313 k( 18) = ( 0.0000000 0.2428571 0.0000000), wk = 0.0037313 k( 19) = ( 0.0000000 0.2571429 0.0000000), wk = 0.0037313 k( 20) = ( 0.0000000 0.2714286 0.0000000), wk = 0.0037313 k( 21) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0037313 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0037313 k( 23) = ( 0.0000000 0.3142857 0.0000000), wk = 0.0037313 k( 24) = ( 0.0000000 0.3285714 0.0000000), wk = 0.0037313 k( 25) = ( 0.0000000 0.3428571 0.0000000), wk = 0.0037313 k( 26) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0037313 k( 27) = ( 0.0000000 0.3714286 0.0000000), wk = 0.0037313 k( 28) = ( 0.0000000 0.3857143 0.0000000), wk = 0.0037313 k( 29) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0037313 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0037313 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0037313 k( 32) = ( 0.0000000 0.4428571 0.0000000), wk = 0.0037313 k( 33) = ( 0.0000000 0.4571429 0.0000000), wk = 0.0037313 k( 34) = ( 0.0000000 0.4714286 0.0000000), wk = 0.0037313 k( 35) = ( 0.0000000 0.4857143 0.0000000), wk = 0.0037313 k( 36) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037313 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037313 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0037313 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0037313 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0037313 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0037313 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0037313 k( 43) = ( 0.0857143 0.5000000 0.0000000), wk = 0.0037313 k( 44) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0037313 k( 45) = ( 0.1142857 0.5000000 0.0000000), wk = 0.0037313 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0037313 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0037313 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0037313 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0037313 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0037313 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0037313 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0037313 k( 53) = ( 0.2285714 0.5000000 0.0000000), wk = 0.0037313 k( 54) = ( 0.2428571 0.5000000 0.0000000), wk = 0.0037313 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0037313 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0037313 k( 57) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0037313 k( 58) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0037313 k( 59) = ( 0.3142857 0.5000000 0.0000000), wk = 0.0037313 k( 60) = ( 0.3285714 0.5000000 0.0000000), wk = 0.0037313 k( 61) = ( 0.3428571 0.5000000 0.0000000), wk = 0.0037313 k( 62) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0037313 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0037313 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0037313 k( 65) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0037313 k( 66) = ( 0.4142857 0.5000000 0.0000000), wk = 0.0037313 k( 67) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0037313 k( 68) = ( 0.4428571 0.5000000 0.0000000), wk = 0.0037313 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0037313 k( 70) = ( 0.4714286 0.5000000 0.0000000), wk = 0.0037313 k( 71) = ( 0.4857143 0.5000000 0.0000000), wk = 0.0037313 k( 72) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037313 k( 73) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037313 k( 74) = ( 0.4897959 0.4897959 0.0000000), wk = 0.0037313 k( 75) = ( 0.4795918 0.4795918 0.0000000), wk = 0.0037313 k( 76) = ( 0.4693878 0.4693878 0.0000000), wk = 0.0037313 k( 77) = ( 0.4591837 0.4591837 0.0000000), wk = 0.0037313 k( 78) = ( 0.4489796 0.4489796 0.0000000), wk = 0.0037313 k( 79) = ( 0.4387755 0.4387755 0.0000000), wk = 0.0037313 k( 80) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0037313 k( 81) = ( 0.4183674 0.4183674 0.0000000), wk = 0.0037313 k( 82) = ( 0.4081633 0.4081633 0.0000000), wk = 0.0037313 k( 83) = ( 0.3979592 0.3979592 0.0000000), wk = 0.0037313 k( 84) = ( 0.3877551 0.3877551 0.0000000), wk = 0.0037313 k( 85) = ( 0.3775510 0.3775510 0.0000000), wk = 0.0037313 k( 86) = ( 0.3673469 0.3673469 0.0000000), wk = 0.0037313 k( 87) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0037313 k( 88) = ( 0.3469388 0.3469388 0.0000000), wk = 0.0037313 k( 89) = ( 0.3367347 0.3367347 0.0000000), wk = 0.0037313 k( 90) = ( 0.3265306 0.3265306 0.0000000), wk = 0.0037313 k( 91) = ( 0.3163265 0.3163265 0.0000000), wk = 0.0037313 k( 92) = ( 0.3061224 0.3061224 0.0000000), wk = 0.0037313 k( 93) = ( 0.2959184 0.2959184 0.0000000), wk = 0.0037313 k( 94) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0037313 k( 95) = ( 0.2755102 0.2755102 0.0000000), wk = 0.0037313 k( 96) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0037313 k( 97) = ( 0.2551020 0.2551020 0.0000000), wk = 0.0037313 k( 98) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0037313 k( 99) = ( 0.2346939 0.2346939 0.0000000), wk = 0.0037313 k( 100) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0037313 k( 101) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0037313 k( 102) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0037313 k( 103) = ( 0.1938776 0.1938776 0.0000000), wk = 0.0037313 k( 104) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0037313 k( 105) = ( 0.1734694 0.1734694 0.0000000), wk = 0.0037313 k( 106) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0037313 k( 107) = ( 0.1530612 0.1530612 0.0000000), wk = 0.0037313 k( 108) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0037313 k( 109) = ( 0.1326531 0.1326531 0.0000000), wk = 0.0037313 k( 110) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0037313 k( 111) = ( 0.1122449 0.1122449 0.0000000), wk = 0.0037313 k( 112) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0037313 k( 113) = ( 0.0918367 0.0918367 0.0000000), wk = 0.0037313 k( 114) = ( 0.0816327 0.0816327 0.0000000), wk = 0.0037313 k( 115) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0037313 k( 116) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0037313 k( 117) = ( 0.0510204 0.0510204 0.0000000), wk = 0.0037313 k( 118) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0037313 k( 119) = ( 0.0306122 0.0306122 0.0000000), wk = 0.0037313 k( 120) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0037313 k( 121) = ( 0.0102041 0.0102041 0.0000000), wk = 0.0037313 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037313 k( 124) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0037313 k( 125) = ( 0.0169491 0.0169491 0.0169491), wk = 0.0037313 k( 126) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0037313 k( 127) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0037313 k( 128) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0037313 k( 129) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0037313 k( 130) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0037313 k( 131) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0037313 k( 132) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0037313 k( 133) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0037313 k( 134) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0037313 k( 135) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0037313 k( 136) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0037313 k( 137) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0037313 k( 138) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0037313 k( 139) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0037313 k( 140) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0037313 k( 141) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0037313 k( 142) = ( 0.1610169 0.1610169 0.1610169), wk = 0.0037313 k( 143) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0037313 k( 144) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0037313 k( 145) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0037313 k( 146) = ( 0.1949153 0.1949153 0.1949153), wk = 0.0037313 k( 147) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0037313 k( 148) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0037313 k( 149) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0037313 k( 150) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0037313 k( 151) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0037313 k( 152) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0037313 k( 153) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0037313 k( 154) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0037313 k( 155) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0037313 k( 156) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0037313 k( 157) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0037313 k( 158) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0037313 k( 159) = ( 0.3050848 0.3050848 0.3050848), wk = 0.0037313 k( 160) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0037313 k( 161) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0037313 k( 162) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0037313 k( 163) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0037313 k( 164) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0037313 k( 165) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0037313 k( 166) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0037313 k( 167) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0037313 k( 168) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0037313 k( 169) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0037313 k( 170) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0037313 k( 171) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0037313 k( 172) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0037313 k( 173) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0037313 k( 174) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0037313 k( 175) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0037313 k( 176) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0037313 k( 177) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0037313 k( 178) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0037313 k( 179) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0037313 k( 180) = ( 0.4830508 0.4830508 0.4830508), wk = 0.0037313 k( 181) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0037313 k( 182) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 k( 184) = ( 0.4897959 0.5000000 0.4897959), wk = 0.0037313 k( 185) = ( 0.4795918 0.5000000 0.4795918), wk = 0.0037313 k( 186) = ( 0.4693878 0.5000000 0.4693878), wk = 0.0037313 k( 187) = ( 0.4591837 0.5000000 0.4591837), wk = 0.0037313 k( 188) = ( 0.4489796 0.5000000 0.4489796), wk = 0.0037313 k( 189) = ( 0.4387755 0.5000000 0.4387755), wk = 0.0037313 k( 190) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0037313 k( 191) = ( 0.4183674 0.5000000 0.4183674), wk = 0.0037313 k( 192) = ( 0.4081633 0.5000000 0.4081633), wk = 0.0037313 k( 193) = ( 0.3979592 0.5000000 0.3979592), wk = 0.0037313 k( 194) = ( 0.3877551 0.5000000 0.3877551), wk = 0.0037313 k( 195) = ( 0.3775510 0.5000000 0.3775510), wk = 0.0037313 k( 196) = ( 0.3673469 0.5000000 0.3673469), wk = 0.0037313 k( 197) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0037313 k( 198) = ( 0.3469388 0.5000000 0.3469388), wk = 0.0037313 k( 199) = ( 0.3367347 0.5000000 0.3367347), wk = 0.0037313 k( 200) = ( 0.3265306 0.5000000 0.3265306), wk = 0.0037313 k( 201) = ( 0.3163265 0.5000000 0.3163265), wk = 0.0037313 k( 202) = ( 0.3061224 0.5000000 0.3061224), wk = 0.0037313 k( 203) = ( 0.2959184 0.5000000 0.2959184), wk = 0.0037313 k( 204) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0037313 k( 205) = ( 0.2755102 0.5000000 0.2755102), wk = 0.0037313 k( 206) = ( 0.2653061 0.5000000 0.2653061), wk = 0.0037313 k( 207) = ( 0.2551020 0.5000000 0.2551020), wk = 0.0037313 k( 208) = ( 0.2448980 0.5000000 0.2448980), wk = 0.0037313 k( 209) = ( 0.2346939 0.5000000 0.2346939), wk = 0.0037313 k( 210) = ( 0.2244898 0.5000000 0.2244898), wk = 0.0037313 k( 211) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0037313 k( 212) = ( 0.2040816 0.5000000 0.2040816), wk = 0.0037313 k( 213) = ( 0.1938776 0.5000000 0.1938776), wk = 0.0037313 k( 214) = ( 0.1836735 0.5000000 0.1836735), wk = 0.0037313 k( 215) = ( 0.1734694 0.5000000 0.1734694), wk = 0.0037313 k( 216) = ( 0.1632653 0.5000000 0.1632653), wk = 0.0037313 k( 217) = ( 0.1530612 0.5000000 0.1530612), wk = 0.0037313 k( 218) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0037313 k( 219) = ( 0.1326531 0.5000000 0.1326531), wk = 0.0037313 k( 220) = ( 0.1224490 0.5000000 0.1224490), wk = 0.0037313 k( 221) = ( 0.1122449 0.5000000 0.1122449), wk = 0.0037313 k( 222) = ( 0.1020408 0.5000000 0.1020408), wk = 0.0037313 k( 223) = ( 0.0918367 0.5000000 0.0918367), wk = 0.0037313 k( 224) = ( 0.0816327 0.5000000 0.0816327), wk = 0.0037313 k( 225) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0037313 k( 226) = ( 0.0612245 0.5000000 0.0612245), wk = 0.0037313 k( 227) = ( 0.0510204 0.5000000 0.0510204), wk = 0.0037313 k( 228) = ( 0.0408163 0.5000000 0.0408163), wk = 0.0037313 k( 229) = ( 0.0306122 0.5000000 0.0306122), wk = 0.0037313 k( 230) = ( 0.0204082 0.5000000 0.0204082), wk = 0.0037313 k( 231) = ( 0.0102041 0.5000000 0.0102041), wk = 0.0037313 k( 232) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0037313 k( 233) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0037313 k( 234) = ( 0.5000000 0.5000000 0.0142857), wk = 0.0037313 k( 235) = ( 0.5000000 0.5000000 0.0285714), wk = 0.0037313 k( 236) = ( 0.5000000 0.5000000 0.0428571), wk = 0.0037313 k( 237) = ( 0.5000000 0.5000000 0.0571429), wk = 0.0037313 k( 238) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0037313 k( 239) = ( 0.5000000 0.5000000 0.0857143), wk = 0.0037313 k( 240) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0037313 k( 241) = ( 0.5000000 0.5000000 0.1142857), wk = 0.0037313 k( 242) = ( 0.5000000 0.5000000 0.1285714), wk = 0.0037313 k( 243) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0037313 k( 244) = ( 0.5000000 0.5000000 0.1571429), wk = 0.0037313 k( 245) = ( 0.5000000 0.5000000 0.1714286), wk = 0.0037313 k( 246) = ( 0.5000000 0.5000000 0.1857143), wk = 0.0037313 k( 247) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0037313 k( 248) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0037313 k( 249) = ( 0.5000000 0.5000000 0.2285714), wk = 0.0037313 k( 250) = ( 0.5000000 0.5000000 0.2428571), wk = 0.0037313 k( 251) = ( 0.5000000 0.5000000 0.2571429), wk = 0.0037313 k( 252) = ( 0.5000000 0.5000000 0.2714286), wk = 0.0037313 k( 253) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0037313 k( 254) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0037313 k( 255) = ( 0.5000000 0.5000000 0.3142857), wk = 0.0037313 k( 256) = ( 0.5000000 0.5000000 0.3285714), wk = 0.0037313 k( 257) = ( 0.5000000 0.5000000 0.3428571), wk = 0.0037313 k( 258) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0037313 k( 259) = ( 0.5000000 0.5000000 0.3714286), wk = 0.0037313 k( 260) = ( 0.5000000 0.5000000 0.3857143), wk = 0.0037313 k( 261) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0037313 k( 262) = ( 0.5000000 0.5000000 0.4142857), wk = 0.0037313 k( 263) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0037313 k( 264) = ( 0.5000000 0.5000000 0.4428571), wk = 0.0037313 k( 265) = ( 0.5000000 0.5000000 0.4571429), wk = 0.0037313 k( 266) = ( 0.5000000 0.5000000 0.4714286), wk = 0.0037313 k( 267) = ( 0.5000000 0.5000000 0.4857143), wk = 0.0037313 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037313 Dense grid: 66299 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 23583 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 196, 40) NL pseudopotentials 0.15 Mb ( 98, 98) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2072) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 196, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) The potential is recalculated from file : ./As4C3.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.1 secs Computing kpt #: 14 total cpu time spent up to now is 8.5 secs Computing kpt #: 15 total cpu time spent up to now is 9.0 secs Computing kpt #: 16 total cpu time spent up to now is 9.5 secs Computing kpt #: 17 total cpu time spent up to now is 10.0 secs Computing kpt #: 18 total cpu time spent up to now is 10.5 secs Computing kpt #: 19 total cpu time spent up to now is 11.0 secs Computing kpt #: 20 total cpu time spent up to now is 11.5 secs Computing kpt #: 21 total cpu time spent up to now is 11.9 secs Computing kpt #: 22 total cpu time spent up to now is 12.3 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.2 secs Computing kpt #: 25 total cpu time spent up to now is 13.7 secs Computing kpt #: 26 total cpu time spent up to now is 14.1 secs Computing kpt #: 27 total cpu time spent up to now is 14.5 secs Computing kpt #: 28 total cpu time spent up to now is 15.0 secs Computing kpt #: 29 total cpu time spent up to now is 15.4 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.3 secs Computing kpt #: 32 total cpu time spent up to now is 16.7 secs Computing kpt #: 33 total cpu time spent up to now is 17.1 secs Computing kpt #: 34 total cpu time spent up to now is 17.6 secs Computing kpt #: 35 total cpu time spent up to now is 18.0 secs Computing kpt #: 36 total cpu time spent up to now is 18.5 secs Computing kpt #: 37 total cpu time spent up to now is 18.9 secs Computing kpt #: 38 total cpu time spent up to now is 19.4 secs Computing kpt #: 39 total cpu time spent up to now is 19.9 secs Computing kpt #: 40 total cpu time spent up to now is 20.4 secs Computing kpt #: 41 total cpu time spent up to now is 20.8 secs Computing kpt #: 42 total cpu time spent up to now is 21.3 secs Computing kpt #: 43 total cpu time spent up to now is 21.8 secs Computing kpt #: 44 total cpu time spent up to now is 22.2 secs Computing kpt #: 45 total cpu time spent up to now is 22.7 secs Computing kpt #: 46 total cpu time spent up to now is 23.2 secs Computing kpt #: 47 total cpu time spent up to now is 23.6 secs Computing kpt #: 48 total cpu time spent up to now is 24.1 secs Computing kpt #: 49 total cpu time spent up to now is 24.6 secs Computing kpt #: 50 total cpu time spent up to now is 25.0 secs Computing kpt #: 51 total cpu time spent up to now is 25.5 secs Computing kpt #: 52 total cpu time spent up to now is 26.0 secs Computing kpt #: 53 total cpu time spent up to now is 26.5 secs Computing kpt #: 54 total cpu time spent up to now is 27.0 secs Computing kpt #: 55 total cpu time spent up to now is 27.5 secs Computing kpt #: 56 total cpu time spent up to now is 27.9 secs Computing kpt #: 57 total cpu time spent up to now is 28.4 secs Computing kpt #: 58 total cpu time spent up to now is 28.9 secs Computing kpt #: 59 total cpu time spent up to now is 29.4 secs Computing kpt #: 60 total cpu time spent up to now is 29.9 secs Computing kpt #: 61 total cpu time spent up to now is 30.4 secs Computing kpt #: 62 total cpu time spent up to now is 30.9 secs Computing kpt #: 63 total cpu time spent up to now is 31.3 secs Computing kpt #: 64 total cpu time spent up to now is 31.8 secs Computing kpt #: 65 total cpu time spent up to now is 32.2 secs Computing kpt #: 66 total cpu time spent up to now is 32.7 secs Computing kpt #: 67 total cpu time spent up to now is 33.1 secs Computing kpt #: 68 total cpu time spent up to now is 33.5 secs Computing kpt #: 69 total cpu time spent up to now is 34.0 secs Computing kpt #: 70 total cpu time spent up to now is 34.4 secs Computing kpt #: 71 total cpu time spent up to now is 34.8 secs Computing kpt #: 72 total cpu time spent up to now is 35.2 secs Computing kpt #: 73 total cpu time spent up to now is 35.6 secs Computing kpt #: 74 total cpu time spent up to now is 36.0 secs Computing kpt #: 75 total cpu time spent up to now is 36.4 secs Computing kpt #: 76 total cpu time spent up to now is 36.8 secs Computing kpt #: 77 total cpu time spent up to now is 37.2 secs Computing kpt #: 78 total cpu time spent up to now is 37.6 secs Computing kpt #: 79 total cpu time spent up to now is 38.0 secs Computing kpt #: 80 total cpu time spent up to now is 38.4 secs Computing kpt #: 81 total cpu time spent up to now is 38.9 secs Computing kpt #: 82 total cpu time spent up to now is 39.4 secs Computing kpt #: 83 total cpu time spent up to now is 39.8 secs Computing kpt #: 84 total cpu time spent up to now is 40.3 secs Computing kpt #: 85 total cpu time spent up to now is 40.8 secs Computing kpt #: 86 total cpu time spent up to now is 41.3 secs Computing kpt #: 87 total cpu time spent up to now is 41.8 secs Computing kpt #: 88 total cpu time spent up to now is 42.3 secs Computing kpt #: 89 total cpu time spent up to now is 42.8 secs Computing kpt #: 90 total cpu time spent up to now is 43.3 secs Computing kpt #: 91 total cpu time spent up to now is 43.7 secs Computing kpt #: 92 total cpu time spent up to now is 44.2 secs Computing kpt #: 93 total cpu time spent up to now is 44.8 secs Computing kpt #: 94 total cpu time spent up to now is 45.3 secs Computing kpt #: 95 total cpu time spent up to now is 45.9 secs Computing kpt #: 96 total cpu time spent up to now is 46.6 secs Computing kpt #: 97 total cpu time spent up to now is 47.1 secs Computing kpt #: 98 total cpu time spent up to now is 47.7 secs Computing kpt #: 99 total cpu time spent up to now is 48.3 secs Computing kpt #: 100 total cpu time spent up to now is 48.8 secs Computing kpt #: 101 total cpu time spent up to now is 49.3 secs Computing kpt #: 102 total cpu time spent up to now is 49.8 secs Computing kpt #: 103 total cpu time spent up to now is 50.3 secs Computing kpt #: 104 total cpu time spent up to now is 50.8 secs Computing kpt #: 105 total cpu time spent up to now is 51.3 secs Computing kpt #: 106 total cpu time spent up to now is 51.7 secs Computing kpt #: 107 total cpu time spent up to now is 52.2 secs Computing kpt #: 108 total cpu time spent up to now is 52.7 secs Computing kpt #: 109 total cpu time spent up to now is 53.2 secs Computing kpt #: 110 total cpu time spent up to now is 53.7 secs Computing kpt #: 111 total cpu time spent up to now is 54.1 secs Computing kpt #: 112 total cpu time spent up to now is 54.6 secs Computing kpt #: 113 total cpu time spent up to now is 55.1 secs Computing kpt #: 114 total cpu time spent up to now is 55.6 secs Computing kpt #: 115 total cpu time spent up to now is 56.1 secs Computing kpt #: 116 total cpu time spent up to now is 56.5 secs Computing kpt #: 117 total cpu time spent up to now is 57.0 secs Computing kpt #: 118 total cpu time spent up to now is 57.5 secs Computing kpt #: 119 total cpu time spent up to now is 58.0 secs Computing kpt #: 120 total cpu time spent up to now is 58.5 secs Computing kpt #: 121 total cpu time spent up to now is 59.0 secs Computing kpt #: 122 total cpu time spent up to now is 59.5 secs Computing kpt #: 123 total cpu time spent up to now is 60.0 secs Computing kpt #: 124 total cpu time spent up to now is 60.4 secs Computing kpt #: 125 total cpu time spent up to now is 60.9 secs Computing kpt #: 126 total cpu time spent up to now is 61.4 secs Computing kpt #: 127 total cpu time spent up to now is 61.9 secs Computing kpt #: 128 total cpu time spent up to now is 62.3 secs Computing kpt #: 129 total cpu time spent up to now is 62.8 secs Computing kpt #: 130 total cpu time spent up to now is 63.3 secs Computing kpt #: 131 total cpu time spent up to now is 63.8 secs Computing kpt #: 132 total cpu time spent up to now is 64.2 secs Computing kpt #: 133 total cpu time spent up to now is 64.7 secs Computing kpt #: 134 total cpu time spent up to now is 65.2 secs Computing kpt #: 135 total cpu time spent up to now is 65.6 secs Computing kpt #: 136 total cpu time spent up to now is 66.1 secs Computing kpt #: 137 total cpu time spent up to now is 66.6 secs Computing kpt #: 138 total cpu time spent up to now is 67.1 secs Computing kpt #: 139 total cpu time spent up to now is 67.5 secs Computing kpt #: 140 total cpu time spent up to now is 68.0 secs Computing kpt #: 141 total cpu time spent up to now is 68.5 secs Computing kpt #: 142 total cpu time spent up to now is 68.9 secs Computing kpt #: 143 total cpu time spent up to now is 69.4 secs Computing kpt #: 144 total cpu time spent up to now is 69.9 secs Computing kpt #: 145 total cpu time spent up to now is 70.3 secs Computing kpt #: 146 total cpu time spent up to now is 70.8 secs Computing kpt #: 147 total cpu time spent up to now is 71.3 secs Computing kpt #: 148 total cpu time spent up to now is 71.7 secs Computing kpt #: 149 total cpu time spent up to now is 72.2 secs Computing kpt #: 150 total cpu time spent up to now is 72.7 secs Computing kpt #: 151 total cpu time spent up to now is 73.2 secs Computing kpt #: 152 total cpu time spent up to now is 73.6 secs Computing kpt #: 153 total cpu time spent up to now is 74.1 secs Computing kpt #: 154 total cpu time spent up to now is 74.6 secs Computing kpt #: 155 total cpu time spent up to now is 75.1 secs Computing kpt #: 156 total cpu time spent up to now is 75.6 secs Computing kpt #: 157 total cpu time spent up to now is 76.2 secs Computing kpt #: 158 total cpu time spent up to now is 76.7 secs Computing kpt #: 159 total cpu time spent up to now is 77.3 secs Computing kpt #: 160 total cpu time spent up to now is 77.8 secs Computing kpt #: 161 total cpu time spent up to now is 78.3 secs Computing kpt #: 162 total cpu time spent up to now is 78.7 secs Computing kpt #: 163 total cpu time spent up to now is 79.2 secs Computing kpt #: 164 total cpu time spent up to now is 79.7 secs Computing kpt #: 165 total cpu time spent up to now is 80.2 secs Computing kpt #: 166 total cpu time spent up to now is 80.7 secs Computing kpt #: 167 total cpu time spent up to now is 81.2 secs Computing kpt #: 168 total cpu time spent up to now is 81.6 secs Computing kpt #: 169 total cpu time spent up to now is 82.2 secs Computing kpt #: 170 total cpu time spent up to now is 82.6 secs Computing kpt #: 171 total cpu time spent up to now is 83.1 secs Computing kpt #: 172 total cpu time spent up to now is 83.6 secs Computing kpt #: 173 total cpu time spent up to now is 84.1 secs Computing kpt #: 174 total cpu time spent up to now is 84.6 secs Computing kpt #: 175 total cpu time spent up to now is 85.0 secs Computing kpt #: 176 total cpu time spent up to now is 85.5 secs Computing kpt #: 177 total cpu time spent up to now is 86.0 secs Computing kpt #: 178 total cpu time spent up to now is 86.5 secs Computing kpt #: 179 total cpu time spent up to now is 86.9 secs Computing kpt #: 180 total cpu time spent up to now is 87.4 secs Computing kpt #: 181 total cpu time spent up to now is 87.9 secs Computing kpt #: 182 total cpu time spent up to now is 88.3 secs Computing kpt #: 183 total cpu time spent up to now is 88.6 secs Computing kpt #: 184 total cpu time spent up to now is 89.1 secs Computing kpt #: 185 total cpu time spent up to now is 89.6 secs Computing kpt #: 186 total cpu time spent up to now is 90.1 secs Computing kpt #: 187 total cpu time spent up to now is 90.6 secs Computing kpt #: 188 total cpu time spent up to now is 91.1 secs Computing kpt #: 189 total cpu time spent up to now is 91.6 secs Computing kpt #: 190 total cpu time spent up to now is 92.1 secs Computing kpt #: 191 total cpu time spent up to now is 92.6 secs Computing kpt #: 192 total cpu time spent up to now is 93.1 secs Computing kpt #: 193 total cpu time spent up to now is 93.6 secs Computing kpt #: 194 total cpu time spent up to now is 94.1 secs Computing kpt #: 195 total cpu time spent up to now is 94.6 secs Computing kpt #: 196 total cpu time spent up to now is 95.0 secs Computing kpt #: 197 total cpu time spent up to now is 95.5 secs Computing kpt #: 198 total cpu time spent up to now is 96.0 secs Computing kpt #: 199 total cpu time spent up to now is 96.5 secs Computing kpt #: 200 total cpu time spent up to now is 97.0 secs Computing kpt #: 201 total cpu time spent up to now is 97.5 secs Computing kpt #: 202 total cpu time spent up to now is 98.0 secs Computing kpt #: 203 total cpu time spent up to now is 98.5 secs Computing kpt #: 204 total cpu time spent up to now is 98.9 secs Computing kpt #: 205 total cpu time spent up to now is 99.4 secs Computing kpt #: 206 total cpu time spent up to now is 99.9 secs Computing kpt #: 207 total cpu time spent up to now is 100.4 secs Computing kpt #: 208 total cpu time spent up to now is 100.9 secs Computing kpt #: 209 total cpu time spent up to now is 101.4 secs Computing kpt #: 210 total cpu time spent up to now is 101.9 secs Computing kpt #: 211 total cpu time spent up to now is 102.4 secs Computing kpt #: 212 total cpu time spent up to now is 102.9 secs Computing kpt #: 213 total cpu time spent up to now is 103.4 secs Computing kpt #: 214 total cpu time spent up to now is 103.9 secs Computing kpt #: 215 total cpu time spent up to now is 104.4 secs Computing kpt #: 216 total cpu time spent up to now is 104.9 secs Computing kpt #: 217 total cpu time spent up to now is 105.3 secs Computing kpt #: 218 total cpu time spent up to now is 105.8 secs Computing kpt #: 219 total cpu time spent up to now is 106.3 secs Computing kpt #: 220 total cpu time spent up to now is 106.7 secs Computing kpt #: 221 total cpu time spent up to now is 107.2 secs Computing kpt #: 222 total cpu time spent up to now is 107.6 secs Computing kpt #: 223 total cpu time spent up to now is 108.1 secs Computing kpt #: 224 total cpu time spent up to now is 108.5 secs Computing kpt #: 225 total cpu time spent up to now is 109.0 secs Computing kpt #: 226 total cpu time spent up to now is 109.4 secs Computing kpt #: 227 total cpu time spent up to now is 109.9 secs Computing kpt #: 228 total cpu time spent up to now is 110.3 secs Computing kpt #: 229 total cpu time spent up to now is 110.8 secs Computing kpt #: 230 total cpu time spent up to now is 111.3 secs Computing kpt #: 231 total cpu time spent up to now is 111.7 secs Computing kpt #: 232 total cpu time spent up to now is 112.2 secs Computing kpt #: 233 total cpu time spent up to now is 112.6 secs Computing kpt #: 234 total cpu time spent up to now is 113.0 secs Computing kpt #: 235 total cpu time spent up to now is 113.4 secs Computing kpt #: 236 total cpu time spent up to now is 113.8 secs Computing kpt #: 237 total cpu time spent up to now is 114.1 secs Computing kpt #: 238 total cpu time spent up to now is 114.5 secs Computing kpt #: 239 total cpu time spent up to now is 114.9 secs Computing kpt #: 240 total cpu time spent up to now is 115.3 secs Computing kpt #: 241 total cpu time spent up to now is 115.7 secs Computing kpt #: 242 total cpu time spent up to now is 116.1 secs Computing kpt #: 243 total cpu time spent up to now is 116.5 secs Computing kpt #: 244 total cpu time spent up to now is 116.9 secs Computing kpt #: 245 total cpu time spent up to now is 117.3 secs Computing kpt #: 246 total cpu time spent up to now is 117.7 secs Computing kpt #: 247 total cpu time spent up to now is 118.1 secs Computing kpt #: 248 total cpu time spent up to now is 118.5 secs Computing kpt #: 249 total cpu time spent up to now is 118.9 secs Computing kpt #: 250 total cpu time spent up to now is 119.3 secs Computing kpt #: 251 total cpu time spent up to now is 119.7 secs Computing kpt #: 252 total cpu time spent up to now is 120.1 secs Computing kpt #: 253 total cpu time spent up to now is 120.6 secs Computing kpt #: 254 total cpu time spent up to now is 121.0 secs Computing kpt #: 255 total cpu time spent up to now is 121.5 secs Computing kpt #: 256 total cpu time spent up to now is 121.9 secs Computing kpt #: 257 total cpu time spent up to now is 122.4 secs Computing kpt #: 258 total cpu time spent up to now is 122.8 secs Computing kpt #: 259 total cpu time spent up to now is 123.3 secs Computing kpt #: 260 total cpu time spent up to now is 123.8 secs Computing kpt #: 261 total cpu time spent up to now is 124.2 secs Computing kpt #: 262 total cpu time spent up to now is 124.7 secs Computing kpt #: 263 total cpu time spent up to now is 125.2 secs Computing kpt #: 264 total cpu time spent up to now is 125.6 secs Computing kpt #: 265 total cpu time spent up to now is 126.1 secs Computing kpt #: 266 total cpu time spent up to now is 126.6 secs Computing kpt #: 267 total cpu time spent up to now is 127.1 secs Computing kpt #: 268 total cpu time spent up to now is 127.5 secs ethr = 3.13E-11, avg # of iterations = 25.3 total cpu time spent up to now is 127.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -7.5394 -7.5394 -2.5306 -2.5306 -2.5306 -2.5306 -2.0240 -2.0240 -2.0224 -2.0224 -2.0224 -2.0224 1.7204 1.7204 3.9527 3.9527 4.0287 4.0287 4.0287 4.0287 5.7664 5.7664 5.7664 5.7664 5.8297 5.8297 8.4751 8.4751 8.4751 8.4751 9.1909 9.1909 9.2534 9.2534 9.2534 9.2534 10.6739 10.6739 11.4804 11.4804 k = 0.0000 0.0143-0.0000 ( 2945 PWs) bands (ev): -7.5383 -7.5383 -2.5578 -2.5578 -2.5301 -2.5301 -2.0231 -2.0231 -2.0221 -2.0221 -1.9967 -1.9967 1.7233 1.7233 3.9508 3.9508 4.0255 4.0255 4.0282 4.0282 5.7621 5.7621 5.7655 5.7655 5.8270 5.8270 8.4774 8.4774 8.4823 8.4823 9.1880 9.1880 9.2498 9.2498 9.2518 9.2518 10.6754 10.6754 11.4807 11.4807 k = 0.0000 0.0286-0.0000 ( 2945 PWs) bands (ev): -7.5347 -7.5347 -2.6270 -2.6270 -2.5287 -2.5287 -2.0219 -2.0219 -2.0209 -2.0209 -1.9304 -1.9304 1.7317 1.7317 3.9448 3.9448 4.0173 4.0173 4.0260 4.0260 5.7507 5.7507 5.7606 5.7606 5.8195 5.8195 8.4853 8.4853 8.5025 8.5025 9.1794 9.1794 9.2400 9.2400 9.2460 9.2460 10.6802 10.6802 11.4823 11.4823 k = 0.0000 0.0429-0.0000 ( 2945 PWs) bands (ev): -7.5288 -7.5288 -2.7192 -2.7192 -2.5264 -2.5264 -2.0200 -2.0200 -2.0190 -2.0190 -1.8429 -1.8429 1.7458 1.7458 3.9334 3.9334 4.0055 4.0055 4.0221 4.0221 5.7313 5.7313 5.7526 5.7526 5.8083 5.8083 8.4975 8.4975 8.5359 8.5359 9.1648 9.1648 9.2242 9.2242 9.2360 9.2360 10.6884 10.6884 11.4870 11.4870 k = 0.0000 0.0571-0.0000 ( 2945 PWs) bands (ev): -7.5204 -7.5204 -2.8231 -2.8231 -2.5231 -2.5231 -2.0173 -2.0173 -2.0163 -2.0163 -1.7458 -1.7458 1.7656 1.7656 3.9146 3.9146 3.9922 3.9922 4.0167 4.0167 5.7033 5.7033 5.7416 5.7416 5.7947 5.7947 8.5127 8.5127 8.5820 8.5820 9.1443 9.1443 9.2032 9.2032 9.2216 9.2216 10.7003 10.7003 11.4965 11.4965 k = 0.0000 0.0714-0.0000 ( 2941 PWs) bands (ev): -7.5098 -7.5098 -2.9332 -2.9332 -2.5190 -2.5190 -2.0138 -2.0138 -2.0128 -2.0128 -1.6445 -1.6445 1.7911 1.7911 3.8872 3.8872 3.9794 3.9794 4.0095 4.0095 5.6669 5.6669 5.7283 5.7283 5.7796 5.7796 8.5287 8.5287 8.6404 8.6404 9.1186 9.1186 9.1773 9.1773 9.2023 9.2023 10.7162 10.7162 11.5127 11.5127 k = 0.0000 0.0857-0.0000 ( 2941 PWs) bands (ev): -7.4967 -7.4967 -3.0468 -3.0468 -2.5141 -2.5141 -2.0096 -2.0096 -2.0087 -2.0087 -1.5419 -1.5419 1.8222 1.8222 3.8514 3.8514 3.9671 3.9671 4.0007 4.0007 5.6231 5.6231 5.7130 5.7130 5.7635 5.7635 8.5423 8.5423 8.7103 8.7103 9.0897 9.0897 9.1471 9.1471 9.1778 9.1778 10.7363 10.7363 11.5371 11.5371 k = 0.0000 0.1000-0.0000 ( 2933 PWs) bands (ev): -7.4813 -7.4813 -3.1623 -3.1623 -2.5082 -2.5082 -2.0048 -2.0048 -2.0038 -2.0038 -1.4395 -1.4395 1.8590 1.8590 3.8084 3.8084 3.9550 3.9550 3.9900 3.9900 5.5727 5.5727 5.6963 5.6963 5.7467 5.7467 8.5491 8.5491 8.7909 8.7909 9.0606 9.0606 9.1133 9.1133 9.1479 9.1479 10.7610 10.7610 11.5710 11.5710 k = 0.0000 0.1143-0.0000 ( 2933 PWs) bands (ev): -7.4635 -7.4635 -3.2788 -3.2788 -2.5016 -2.5016 -1.9992 -1.9992 -1.9983 -1.9983 -1.3383 -1.3383 1.9014 1.9014 3.7595 3.7595 3.9421 3.9421 3.9775 3.9775 5.5170 5.5170 5.6789 5.6789 5.7298 5.7298 8.5437 8.5437 8.8808 8.8808 9.0334 9.0334 9.0791 9.0791 9.1131 9.1131 10.7904 10.7904 11.6150 11.6150 k = 0.0000 0.1286-0.0000 ( 2926 PWs) bands (ev): -7.4434 -7.4434 -3.3959 -3.3959 -2.4943 -2.4943 -1.9930 -1.9930 -1.9921 -1.9921 -1.2389 -1.2389 1.9495 1.9495 3.7060 3.7060 3.9282 3.9282 3.9630 3.9630 5.4569 5.4569 5.6612 5.6612 5.7130 5.7130 8.5210 8.5210 8.9754 8.9754 9.0021 9.0021 9.0552 9.0552 9.0774 9.0774 10.8246 10.8246 11.6695 11.6695 k = 0.0000 0.1429-0.0000 ( 2938 PWs) bands (ev): -7.4209 -7.4209 -3.5131 -3.5131 -2.4862 -2.4862 -1.9863 -1.9863 -1.9854 -1.9854 -1.1418 -1.1418 2.0030 2.0030 3.6486 3.6486 3.9128 3.9128 3.9465 3.9465 5.3933 5.3933 5.6440 5.6440 5.6969 5.6969 8.4785 8.4785 8.9555 8.9555 9.0159 9.0159 9.0465 9.0465 9.1085 9.1085 10.8636 10.8636 11.7346 11.7346 k = 0.0000 0.1571-0.0000 ( 2934 PWs) bands (ev): -7.3961 -7.3961 -3.6300 -3.6300 -2.4774 -2.4774 -1.9790 -1.9790 -1.9781 -1.9781 -1.0475 -1.0475 2.0621 2.0621 3.5885 3.5885 3.8958 3.8958 3.9281 3.9281 5.3273 5.3273 5.6276 5.6276 5.6818 5.6818 8.4171 8.4171 8.9017 8.9017 8.9681 8.9681 9.0666 9.0666 9.2180 9.2180 10.9070 10.9070 11.7846 11.7846 k = 0.0000 0.1714-0.0000 ( 2934 PWs) bands (ev): -7.3690 -7.3690 -3.7465 -3.7465 -2.4681 -2.4681 -1.9712 -1.9712 -1.9703 -1.9703 -0.9561 -0.9561 2.1264 2.1264 3.5262 3.5262 3.8771 3.8771 3.9078 3.9078 5.2596 5.2596 5.6127 5.6127 5.6684 5.6684 8.3399 8.3399 8.8423 8.8423 8.9127 8.9127 9.0953 9.0953 9.3414 9.3414 10.9547 10.9547 11.8243 11.8243 k = 0.0000 0.1857-0.0000 ( 2946 PWs) bands (ev): -7.3395 -7.3395 -3.8624 -3.8624 -2.4582 -2.4582 -1.9630 -1.9630 -1.9621 -1.9621 -0.8679 -0.8679 2.1958 2.1958 3.4624 3.4624 3.8567 3.8567 3.8855 3.8855 5.1910 5.1910 5.5997 5.5997 5.6567 5.6567 8.2502 8.2502 8.7787 8.7787 8.8530 8.8530 9.1315 9.1315 9.4726 9.4726 11.0061 11.0061 11.8546 11.8546 k = 0.0000 0.2000-0.0000 ( 2942 PWs) bands (ev): -7.3078 -7.3078 -3.9774 -3.9774 -2.4478 -2.4478 -1.9543 -1.9543 -1.9535 -1.9535 -0.7831 -0.7831 2.2700 2.2700 3.3979 3.3979 3.8347 3.8347 3.8615 3.8615 5.1223 5.1223 5.5888 5.5888 5.6473 5.6473 8.1507 8.1507 8.7120 8.7120 8.7900 8.7900 9.1729 9.1729 9.6104 9.6104 11.0604 11.0604 11.8703 11.8703 k = 0.0000 0.2143-0.0000 ( 2934 PWs) bands (ev): -7.2737 -7.2737 -4.0915 -4.0915 -2.4370 -2.4370 -1.9454 -1.9454 -1.9446 -1.9446 -0.7018 -0.7018 2.3487 2.3487 3.3331 3.3331 3.8110 3.8110 3.8360 3.8360 5.0542 5.0542 5.5805 5.5805 5.6403 5.6403 8.0434 8.0434 8.6430 8.6430 8.7245 8.7245 9.2178 9.2178 9.7538 9.7538 11.1167 11.1167 11.8679 11.8679 k = 0.0000 0.2286-0.0000 ( 2934 PWs) bands (ev): -7.2373 -7.2373 -4.2044 -4.2044 -2.4259 -2.4259 -1.9362 -1.9362 -1.9354 -1.9354 -0.6241 -0.6241 2.4316 2.4316 3.2686 3.2686 3.7859 3.7859 3.8090 3.8090 4.9874 4.9874 5.5747 5.5747 5.6358 5.6358 7.9297 7.9297 8.5723 8.5723 8.6570 8.6570 9.2651 9.2651 9.9024 9.9024 11.1732 11.1732 11.8493 11.8493 k = 0.0000 0.2429-0.0000 ( 2922 PWs) bands (ev): -7.1987 -7.1987 -4.3162 -4.3162 -2.4146 -2.4146 -1.9268 -1.9268 -1.9260 -1.9260 -0.5501 -0.5501 2.5181 2.5181 3.2048 3.2048 3.7596 3.7596 3.7809 3.7809 4.9227 4.9227 5.5718 5.5718 5.6338 5.6338 7.8109 7.8109 8.5006 8.5006 8.5882 8.5882 9.3142 9.3142 10.0556 10.0556 11.2274 11.2274 11.8209 11.8209 k = 0.0000 0.2571-0.0000 ( 2922 PWs) bands (ev): -7.1578 -7.1578 -4.4267 -4.4267 -2.4030 -2.4030 -1.9173 -1.9173 -1.9166 -1.9166 -0.4798 -0.4798 2.6076 2.6076 3.1422 3.1422 3.7323 3.7323 3.7519 3.7519 4.8607 4.8607 5.5716 5.5716 5.6344 5.6344 7.6879 7.6879 8.4285 8.4285 8.5188 8.5188 9.3646 9.3646 10.2129 10.2129 11.2750 11.2750 11.7912 11.7912 k = 0.0000 0.2714-0.0000 ( 2922 PWs) bands (ev): -7.1148 -7.1148 -4.5357 -4.5357 -2.3914 -2.3914 -1.9078 -1.9078 -1.9071 -1.9071 -0.4133 -0.4133 2.6994 2.6994 3.0812 3.0812 3.7042 3.7042 3.7224 3.7224 4.8024 4.8024 5.5741 5.5741 5.6374 5.6374 7.5613 7.5613 8.3566 8.3566 8.4494 8.4494 9.4161 9.4161 10.3737 10.3737 11.3091 11.3091 11.7704 11.7704 k = 0.0000 0.2857-0.0000 ( 2930 PWs) bands (ev): -7.0695 -7.0695 -4.6433 -4.6433 -2.3799 -2.3799 -1.8984 -1.8984 -1.8977 -1.8977 -0.3505 -0.3505 2.7927 2.7927 3.0221 3.0221 3.6758 3.6758 3.6926 3.6926 4.7486 4.7486 5.5792 5.5792 5.6428 5.6428 7.4318 7.4318 8.2854 8.2854 8.3804 8.3804 9.4685 9.4685 10.5377 10.5377 11.3218 11.3218 11.7683 11.7683 k = 0.0000 0.3000-0.0000 ( 2938 PWs) bands (ev): -7.0221 -7.0221 -4.7492 -4.7492 -2.3685 -2.3685 -1.8890 -1.8890 -1.8883 -1.8883 -0.2914 -0.2914 2.8861 2.8861 2.9657 2.9657 3.6472 3.6472 3.6629 3.6629 4.7004 4.7004 5.5867 5.5867 5.6502 5.6502 7.3000 7.3000 8.2154 8.2154 8.3124 8.3124 9.5218 9.5218 10.7043 10.7043 11.3086 11.3086 11.7905 11.7905 k = 0.0000 0.3143-0.0000 ( 2922 PWs) bands (ev): -6.9725 -6.9725 -4.8534 -4.8534 -2.3572 -2.3572 -1.8798 -1.8798 -1.8792 -1.8792 -0.2361 -0.2361 2.9100 2.9100 2.9807 2.9807 3.6190 3.6190 3.6337 3.6337 4.6589 4.6589 5.5964 5.5964 5.6596 5.6596 7.1664 7.1664 8.1472 8.1472 8.2460 8.2460 9.5759 9.5759 10.8730 10.8730 11.2730 11.2730 11.8340 11.8340 k = 0.0000 0.3286-0.0000 ( 2930 PWs) bands (ev): -6.9209 -6.9209 -4.9558 -4.9558 -2.3463 -2.3463 -1.8710 -1.8710 -1.8704 -1.8704 -0.1847 -0.1847 2.8591 2.8591 3.0711 3.0711 3.5912 3.5912 3.6052 3.6052 4.6254 4.6254 5.6079 5.6079 5.6704 5.6704 7.0314 7.0314 8.0812 8.0812 8.1815 8.1815 9.6308 9.6308 11.0432 11.0432 11.2222 11.2222 11.8917 11.8917 k = 0.0000 0.3429-0.0000 ( 2918 PWs) bands (ev): -6.8673 -6.8673 -5.0563 -5.0563 -2.3358 -2.3358 -1.8624 -1.8624 -1.8618 -1.8618 -0.1370 -0.1370 2.8110 2.8110 3.1580 3.1580 3.5644 3.5644 3.5779 3.5779 4.6018 4.6018 5.6209 5.6209 5.6824 5.6824 6.8955 6.8955 8.0179 8.0179 8.1197 8.1197 9.6866 9.6866 11.1621 11.1621 11.2144 11.2144 11.9578 11.9578 k = 0.0000 0.3571-0.0000 ( 2922 PWs) bands (ev): -6.8118 -6.8118 -5.1547 -5.1547 -2.3258 -2.3258 -1.8543 -1.8543 -1.8538 -1.8538 -0.0932 -0.0932 2.7661 2.7661 3.2390 3.2390 3.5387 3.5387 3.5521 3.5521 4.5895 4.5895 5.6351 5.6351 5.6953 5.6953 6.7593 6.7593 7.9579 7.9579 8.0608 8.0608 9.7433 9.7433 11.0965 11.0965 11.3855 11.3855 12.0279 12.0279 k = 0.0000 0.3714-0.0000 ( 2918 PWs) bands (ev): -6.7546 -6.7546 -5.2509 -5.2509 -2.3164 -2.3164 -1.8468 -1.8468 -1.8462 -1.8462 -0.0532 -0.0532 2.7248 2.7248 3.3121 3.3121 3.5146 3.5146 3.5281 3.5281 4.5904 4.5904 5.6500 5.6500 5.7086 5.7086 6.6232 6.6232 7.9015 7.9015 8.0054 8.0054 9.8009 9.8009 11.0277 11.0277 11.5558 11.5558 12.0993 12.0993 k = 0.0000 0.3857-0.0000 ( 2910 PWs) bands (ev): -6.6958 -6.6958 -5.3446 -5.3446 -2.3077 -2.3077 -1.8398 -1.8398 -1.8393 -1.8393 -0.0172 -0.0172 2.6873 2.6873 3.3750 3.3750 3.4922 3.4922 3.5068 3.5068 4.6058 4.6058 5.6653 5.6653 5.7219 5.7219 6.4879 6.4879 7.8493 7.8493 7.9540 7.9540 9.8595 9.8595 10.9571 10.9571 11.7241 11.7241 12.1700 12.1700 k = 0.0000 0.4000-0.0000 ( 2910 PWs) bands (ev): -6.6356 -6.6356 -5.4357 -5.4357 -2.2998 -2.2998 -1.8334 -1.8334 -1.8329 -1.8329 0.0148 0.0148 2.6537 2.6537 3.4245 3.4245 3.4718 3.4718 3.4903 3.4903 4.6364 4.6364 5.6804 5.6804 5.7347 5.7347 6.3541 6.3541 7.8017 7.8017 7.9071 7.9071 9.9189 9.9189 10.8856 10.8856 11.8887 11.8887 12.2380 12.2380 k = 0.0000 0.4143-0.0000 ( 2918 PWs) bands (ev): -6.5746 -6.5746 -5.5235 -5.5235 -2.2928 -2.2928 -1.8278 -1.8278 -1.8273 -1.8273 0.0427 0.0427 2.6243 2.6243 3.4477 3.4477 3.4541 3.4541 3.4910 3.4910 4.6819 4.6819 5.6949 5.6949 5.7464 5.7464 6.2231 6.2231 7.7592 7.7592 7.8652 7.8652 9.9793 9.9793 10.8139 10.8139 12.0473 12.0473 12.3020 12.3020 k = 0.0000 0.4286-0.0000 ( 2906 PWs) bands (ev): -6.5133 -6.5133 -5.6075 -5.6075 -2.2867 -2.2867 -1.8229 -1.8229 -1.8225 -1.8225 0.0666 0.0666 2.5991 2.5991 3.4376 3.4376 3.4425 3.4425 3.5134 3.5134 4.7404 4.7404 5.7083 5.7083 5.7565 5.7565 6.0965 6.0965 7.7223 7.7223 7.8288 7.8288 10.0404 10.0404 10.7426 10.7426 12.1969 12.1969 12.3606 12.3606 k = 0.0000 0.4429-0.0000 ( 2914 PWs) bands (ev): -6.4529 -6.4529 -5.6865 -5.6865 -2.2816 -2.2816 -1.8189 -1.8189 -1.8185 -1.8185 0.0861 0.0861 2.5784 2.5784 3.4247 3.4247 3.4316 3.4316 3.5340 3.5340 4.8084 4.8084 5.7201 5.7201 5.7635 5.7635 5.9773 5.9773 7.6914 7.6914 7.7982 7.7982 10.1021 10.1021 10.6722 10.6722 12.3317 12.3317 12.4138 12.4138 k = 0.0000 0.4571-0.0000 ( 2918 PWs) bands (ev): -6.3955 -6.3955 -5.7584 -5.7584 -2.2776 -2.2776 -1.8157 -1.8157 -1.8153 -1.8153 0.1015 0.1015 2.5621 2.5621 3.4144 3.4144 3.4222 3.4222 3.5488 3.5488 4.8808 4.8808 5.7298 5.7298 5.7630 5.7630 5.8737 5.8737 7.6670 7.6670 7.7739 7.7739 10.1636 10.1636 10.6037 10.6037 12.4309 12.4309 12.4754 12.4754 k = 0.0000 0.4714-0.0000 ( 2914 PWs) bands (ev): -6.3448 -6.3448 -5.8195 -5.8195 -2.2747 -2.2747 -1.8133 -1.8133 -1.8130 -1.8130 0.1124 0.1124 2.5505 2.5505 3.4069 3.4069 3.4151 3.4151 3.5582 3.5582 4.9495 4.9495 5.7320 5.7320 5.7380 5.7380 5.8137 5.8137 7.6493 7.6493 7.7564 7.7564 10.2234 10.2234 10.5388 10.5388 12.4727 12.4727 12.5586 12.5586 k = 0.0000 0.4857-0.0000 ( 2906 PWs) bands (ev): -6.3077 -6.3077 -5.8628 -5.8628 -2.2730 -2.2730 -1.8119 -1.8119 -1.8116 -1.8116 0.1191 0.1191 2.5435 2.5435 3.4025 3.4025 3.4109 3.4109 3.5634 3.5634 5.0021 5.0021 5.6795 5.6795 5.7417 5.7417 5.8023 5.8023 7.6385 7.6385 7.7457 7.7457 10.2762 10.2762 10.4830 10.4830 12.4934 12.4934 12.6182 12.6182 k = 0.0000 0.5000-0.0000 ( 2906 PWs) bands (ev): -6.2936 -6.2936 -5.8789 -5.8789 -2.2724 -2.2724 -1.8115 -1.8115 -1.8111 -1.8111 0.1213 0.1213 2.5412 2.5412 3.4010 3.4010 3.4094 3.4094 3.5650 3.5650 5.0225 5.0225 5.6564 5.6564 5.7432 5.7432 5.8010 5.8010 7.6349 7.6349 7.7421 7.7421 10.3019 10.3019 10.4563 10.4563 12.5001 12.5001 12.6393 12.6393 k = 0.0000 0.5000-0.0000 ( 2906 PWs) bands (ev): -6.2936 -6.2936 -5.8789 -5.8789 -2.2724 -2.2724 -1.8115 -1.8115 -1.8111 -1.8111 0.1213 0.1213 2.5412 2.5412 3.4010 3.4010 3.4094 3.4094 3.5650 3.5650 5.0225 5.0225 5.6564 5.6564 5.7432 5.7432 5.8010 5.8010 7.6349 7.6349 7.7421 7.7421 10.3019 10.3019 10.4563 10.4563 12.5001 12.5001 12.6393 12.6393 k = 0.0143 0.5000-0.0000 ( 2906 PWs) bands (ev): -6.2926 -6.2924 -5.8779 -5.8779 -2.2901 -2.2874 -1.8153 -1.8151 -1.7962 -1.7944 0.1219 0.1242 2.5338 2.5433 3.3813 3.4021 3.4134 3.4172 3.5686 3.5778 5.0182 5.0195 5.6327 5.6511 5.7489 5.7576 5.7934 5.8203 7.6246 7.6395 7.7385 7.7404 10.3076 10.3122 10.4600 10.4667 12.5007 12.5050 12.6364 12.6380 k = 0.0286 0.5000-0.0000 ( 2912 PWs) bands (ev): -6.2895 -6.2891 -5.8750 -5.8749 -2.3349 -2.3302 -1.8269 -1.8267 -1.7541 -1.7511 0.1262 0.1307 2.5221 2.5405 3.3488 3.3789 3.4313 3.4436 3.5864 3.5983 5.0073 5.0106 5.5930 5.6197 5.7661 5.7854 5.8024 5.8434 7.6096 7.6362 7.7318 7.7329 10.3292 10.3382 10.4779 10.4911 12.5064 12.5154 12.6298 12.6325 k = 0.0429 0.5000-0.0000 ( 2916 PWs) bands (ev): -6.2842 -6.2836 -5.8700 -5.8699 -2.3968 -2.3908 -1.8461 -1.8457 -1.6948 -1.6915 0.1340 0.1407 2.5070 2.5333 3.3098 3.3453 3.4637 3.4825 3.6089 3.6185 4.9926 4.9993 5.5447 5.5740 5.7818 5.8191 5.8272 5.8676 7.5900 7.6227 7.7210 7.7259 10.3659 10.3790 10.5096 10.5287 12.5164 12.5309 12.6201 12.6231 k = 0.0571 0.5000-0.0000 ( 2906 PWs) bands (ev): -6.2767 -6.2760 -5.8630 -5.8629 -2.4686 -2.4617 -1.8724 -1.8720 -1.6258 -1.6225 0.1451 0.1538 2.4899 2.5229 3.2679 3.3067 3.5089 3.5328 3.6291 3.6338 4.9780 4.9894 5.4904 5.5199 5.7907 5.8462 5.8640 5.8996 7.5660 7.5984 7.7071 7.7236 10.4167 10.4334 10.5545 10.5789 12.5281 12.5504 12.6099 12.6110 k = 0.0714 0.5000-0.0000 ( 2910 PWs) bands (ev): -6.2671 -6.2662 -5.8541 -5.8539 -2.5463 -2.5388 -1.9055 -1.9051 -1.5514 -1.5484 0.1592 0.1699 2.4722 2.5108 3.2250 3.2660 3.5651 3.5928 3.6413 3.6428 4.9677 4.9846 5.4311 5.4599 5.7918 5.8568 5.9076 5.9444 7.5376 7.5657 7.6940 7.7249 10.4800 10.4997 10.6117 10.6406 12.5342 12.5663 12.6037 12.6065 k = 0.0857 0.5000-0.0000 ( 2918 PWs) bands (ev): -6.2554 -6.2543 -5.8432 -5.8430 -2.6275 -2.6195 -1.9450 -1.9445 -1.4738 -1.4712 0.1762 0.1887 2.4550 2.4980 3.1819 3.2244 3.6285 3.6414 3.6454 3.6635 4.9650 4.9881 5.3679 5.3957 5.7848 5.8542 5.9542 5.9951 7.5056 7.5283 7.6843 7.7296 10.5543 10.5764 10.6801 10.7125 12.5250 12.5571 12.6194 12.6226 k = 0.1000 0.5000-0.0000 ( 2926 PWs) bands (ev): -6.2415 -6.2403 -5.8304 -5.8302 -2.7111 -2.7028 -1.9902 -1.9897 -1.3943 -1.3922 0.1956 0.2098 2.4393 2.4858 3.1391 3.1826 3.6253 3.6404 3.7058 3.7384 4.9725 5.0018 5.3014 5.3280 5.7695 5.8411 6.0004 6.0460 7.4719 7.4895 7.6796 7.7373 10.6379 10.6618 10.7585 10.7937 12.5027 12.5335 12.6462 12.6569 k = 0.1143 0.5000-0.0000 ( 2918 PWs) bands (ev): -6.2255 -6.2241 -5.8157 -5.8154 -2.7963 -2.7876 -2.0406 -2.0402 -1.3135 -1.3120 0.2172 0.2330 2.4256 2.4750 3.0967 3.1407 3.6021 3.6234 3.7864 3.8206 4.9915 5.0264 5.2323 5.2579 5.7460 5.8183 6.0432 6.0934 7.4392 7.4527 7.6806 7.7483 10.7290 10.7544 10.8458 10.8827 12.4732 12.5046 12.6812 12.6975 k = 0.1286 0.5000-0.0000 ( 2914 PWs) bands (ev): -6.2074 -6.2057 -5.7991 -5.7988 -2.8825 -2.8736 -2.0956 -2.0953 -1.2319 -1.2311 0.2407 0.2578 2.4145 2.4663 3.0545 3.0987 3.5693 3.5959 3.8729 3.9081 5.0216 5.0608 5.1620 5.1864 5.7148 5.7867 6.0798 6.1343 7.4106 7.4212 7.6875 7.7625 10.8262 10.8524 10.9406 10.9785 12.4390 12.4721 12.7214 12.7425 k = 0.1429 0.5000-0.0000 ( 2924 PWs) bands (ev): -6.1871 -6.1853 -5.7806 -5.7803 -2.9695 -2.9605 -2.1548 -2.1546 -1.1499 -1.1497 0.2659 0.2842 2.4064 2.4600 3.0123 3.0562 3.5286 3.5597 3.9640 3.9999 5.0563 5.0755 5.1194 5.1196 5.6763 5.7468 6.1077 6.1659 7.3896 7.3977 7.7002 7.7802 10.9278 10.9544 11.0416 11.0796 12.4014 12.4366 12.7656 12.7912 k = 0.1571 0.5000-0.0000 ( 2924 PWs) bands (ev): -6.1648 -6.1628 -5.7604 -5.7600 -3.0570 -3.0478 -2.2176 -2.2175 -1.0679 -1.0674 0.2923 0.3117 2.4016 2.4566 2.9695 3.0129 3.4820 3.5167 4.0590 4.0954 5.0071 5.0249 5.1273 5.1672 5.6312 5.6996 6.1247 6.1861 7.3789 7.3850 7.7183 7.8012 11.0322 11.0589 11.1475 11.1849 12.3610 12.3987 12.8127 12.8428 k = 0.1714 0.5000-0.0000 ( 2922 PWs) bands (ev): -6.1403 -6.1381 -5.7384 -5.7380 -3.1448 -3.1356 -2.2834 -2.2834 -0.9858 -0.9846 0.3199 0.3402 2.4001 2.4562 2.9254 2.9679 3.4319 3.4694 4.1568 4.1938 4.9314 4.9512 5.1845 5.2285 5.5805 5.6460 6.1297 6.1934 7.3807 7.3848 7.7415 7.8256 11.1377 11.1640 11.2571 11.2930 12.3186 12.3591 12.8619 12.8967 k = 0.1857 0.5000-0.0000 ( 2926 PWs) bands (ev): -6.1137 -6.1114 -5.7147 -5.7143 -3.2328 -3.2235 -2.3518 -2.3517 -0.9036 -0.9016 0.3484 0.3695 2.4020 2.4590 2.8789 2.9202 3.3806 3.4203 4.2566 4.2944 4.8545 4.8740 5.2507 5.2960 5.5249 5.5871 6.1222 6.1876 7.3960 7.3978 7.7692 7.8531 11.2427 11.2681 11.3691 11.4023 12.2747 12.3183 12.9123 12.9518 k = 0.2000 0.5000-0.0000 ( 2934 PWs) bands (ev): -6.0851 -6.0826 -5.6893 -5.6889 -3.3208 -3.3114 -2.4222 -2.4220 -0.8211 -0.8184 0.3776 0.3993 2.4074 2.4649 2.8290 2.8689 3.3304 3.3717 4.3570 4.3965 4.7778 4.7958 5.3212 5.3674 5.4664 5.5239 6.1035 6.1699 7.4238 7.4242 7.8009 7.8835 11.3452 11.3690 11.4818 11.5112 12.2301 12.2773 12.9626 13.0063 k = 0.2143 0.5000-0.0000 ( 2934 PWs) bands (ev): -6.0544 -6.0517 -5.6624 -5.6620 -3.4087 -3.3993 -2.4943 -2.4940 -0.7384 -0.7349 0.4074 0.4294 2.4162 2.4741 2.7748 2.8131 3.2832 3.3257 4.4550 4.4992 4.7041 4.7173 5.3775 5.4219 5.4380 5.4601 6.0755 6.1427 7.4613 7.4642 7.8361 7.9166 11.4430 11.4644 11.5936 11.6174 12.1858 12.2373 13.0108 13.0539 k = 0.2286 0.5000-0.0000 ( 2930 PWs) bands (ev): -6.0217 -6.0187 -5.6341 -5.6336 -3.4964 -3.4870 -2.5675 -2.5670 -0.6556 -0.6513 0.4374 0.4597 2.4284 2.4862 2.7156 2.7520 3.2407 3.2839 4.5320 4.5983 4.6427 4.6515 5.3301 5.3867 5.4793 5.5152 6.0415 6.1097 7.5088 7.5140 7.8744 7.9519 11.5336 11.5518 11.7016 11.7175 12.1436 12.2004 13.0531 13.0740 k = 0.2429 0.5000-0.0000 ( 2936 PWs) bands (ev): -5.9869 -5.9838 -5.6043 -5.6038 -3.5838 -3.5745 -2.6414 -2.6408 -0.5725 -0.5674 0.4676 0.4901 2.4438 2.5010 2.6515 2.6854 3.2037 3.2473 4.5112 4.5571 4.6964 4.7079 5.2643 5.3160 5.5508 5.5841 6.0060 6.0757 7.5643 7.5716 7.9153 7.9893 11.6142 11.6286 11.8007 11.8062 12.1072 12.1707 13.0708 13.0846 k = 0.2571 0.5000-0.0000 ( 2938 PWs) bands (ev): -5.9501 -5.9468 -5.5733 -5.5728 -3.6708 -3.6615 -2.7155 -2.7149 -0.4892 -0.4833 0.4979 0.5203 2.4622 2.5154 2.5853 2.6138 3.1728 3.2162 4.4414 4.4794 4.7897 4.8087 5.1968 5.2441 5.6143 5.6430 5.9762 6.0480 7.6260 7.6350 7.9585 8.0285 11.6822 11.6921 11.8735 11.8782 12.0879 12.1565 13.0720 13.1083 k = 0.2714 0.5000-0.0000 ( 2930 PWs) bands (ev): -5.9113 -5.9078 -5.5412 -5.5407 -3.7573 -3.7481 -2.7896 -2.7889 -0.4056 -0.3990 0.5280 0.5502 2.4815 2.4920 2.5396 2.5550 3.1476 3.1904 4.3653 4.4016 4.8879 4.9071 5.1302 5.1722 5.6577 5.6822 5.9643 6.0372 7.6925 7.7028 8.0034 8.0690 11.7353 11.7407 11.9065 11.9091 12.1088 12.1690 13.0868 13.1357 k = 0.2857 0.5000-0.0000 ( 2926 PWs) bands (ev): -5.8706 -5.8669 -5.5082 -5.5076 -3.8432 -3.8341 -2.8631 -2.8624 -0.3218 -0.3144 0.5577 0.5795 2.4180 2.4501 2.5151 2.5741 3.1278 3.1696 4.2881 4.3245 4.9846 4.9920 5.0752 5.1019 5.6682 5.6921 5.9836 6.0534 7.7622 7.7733 8.0498 8.1107 11.7723 11.7735 11.8954 11.9050 12.1657 12.2062 13.1181 13.1739 k = 0.3000 0.5000-0.0000 ( 2930 PWs) bands (ev): -5.8279 -5.8240 -5.4744 -5.4738 -3.9284 -3.9194 -2.9357 -2.9350 -0.2377 -0.2295 0.5870 0.6083 2.3358 2.3679 2.5408 2.6008 3.1127 3.1532 4.2110 4.2481 4.9781 5.0236 5.0883 5.1172 5.6480 5.6742 6.0322 6.0958 7.8340 7.8455 8.0973 8.1531 11.7912 11.7936 11.8649 11.8841 12.2286 12.2515 13.1649 13.2237 k = 0.3143 0.5000-0.0000 ( 2938 PWs) bands (ev): -5.7833 -5.7792 -5.4400 -5.4394 -4.0129 -4.0040 -3.0070 -3.0062 -0.1533 -0.1444 0.6155 0.6362 2.2500 2.2812 2.5713 2.6310 3.1017 3.1405 4.1345 4.1727 4.9169 4.9580 5.1776 5.2043 5.6107 5.6390 6.0969 6.1540 7.9069 7.9183 8.1455 8.1959 11.7955 11.8009 11.8306 11.8555 12.2829 12.2920 13.2174 13.2756 k = 0.3286 0.5000-0.0000 ( 2934 PWs) bands (ev): -5.7368 -5.7325 -5.4053 -5.4047 -4.0965 -4.0877 -3.0765 -3.0756 -0.0687 -0.0590 0.6432 0.6630 2.1620 2.1922 2.6048 2.6642 3.0943 3.1310 4.0588 4.0984 4.8542 4.8917 5.2658 5.2905 5.5667 5.5958 6.1679 6.2195 7.9801 7.9906 8.1941 8.2387 11.7871 11.7971 11.7987 11.8247 12.3216 12.3233 13.2052 13.2749 k = 0.3429 0.5000-0.0000 ( 2936 PWs) bands (ev): -5.6884 -5.6840 -5.3706 -5.3700 -4.1792 -4.1706 -3.1437 -3.1429 0.0162 0.0267 0.6699 0.6887 2.0724 2.1016 2.6411 2.6999 3.0897 3.1242 3.9842 4.0252 4.7933 4.8277 5.3484 5.3709 5.5226 5.5508 6.2401 6.2868 8.0525 8.0616 8.2426 8.2811 11.7606 11.7793 11.7849 11.7944 12.3382 12.3482 13.1241 13.2010 k = 0.3571 0.5000-0.0000 ( 2936 PWs) bands (ev): -5.6383 -5.6336 -5.3362 -5.3356 -4.2608 -4.2524 -3.2082 -3.2074 0.1014 0.1126 0.6953 0.7129 1.9818 2.0100 2.6798 2.7380 3.0877 3.1195 3.9108 3.9533 4.7354 4.7670 5.4187 5.4298 5.4953 5.5128 6.3108 6.3530 8.1232 8.1303 8.2907 8.3227 11.7314 11.7605 11.7646 11.7689 12.3420 12.3578 13.0337 13.1104 k = 0.3714 0.5000-0.0000 ( 2940 PWs) bands (ev): -5.5864 -5.5816 -5.3025 -5.3019 -4.3413 -4.3330 -3.2695 -3.2687 0.1867 0.1985 0.7192 0.7356 1.8907 1.9179 2.7209 2.7783 3.0876 3.1165 3.8388 3.8829 4.6812 4.7099 5.4139 5.4328 5.5270 5.5392 6.3784 6.4164 8.1915 8.1958 8.3377 8.3630 11.7051 11.7390 11.7398 11.7484 12.3342 12.3539 12.9429 13.0169 k = 0.3857 0.5000-0.0000 ( 2940 PWs) bands (ev): -5.5329 -5.5279 -5.2700 -5.2694 -4.4206 -4.4125 -3.3270 -3.3263 0.2720 0.2845 0.7415 0.7564 1.7994 1.8257 2.7641 2.8204 3.0891 3.1148 3.7684 3.8138 4.6312 4.6571 5.3758 5.3981 5.5862 5.6020 6.4417 6.4755 8.2563 8.2572 8.3833 8.4014 11.6826 11.7161 11.7186 11.7276 12.3172 12.3389 12.8546 12.9246 k = 0.4000 0.5000-0.0000 ( 2936 PWs) bands (ev): -5.4778 -5.4726 -5.2391 -5.2386 -4.4984 -4.4905 -3.3801 -3.3794 0.3572 0.3703 0.7620 0.7752 1.7086 1.7339 2.8091 2.8641 3.0919 3.1139 3.6998 3.7465 4.5860 4.6090 5.3386 5.3597 5.6459 5.6609 6.4998 6.5295 8.3135 8.3164 8.4266 8.4376 11.6640 11.6965 11.6983 11.7074 12.2933 12.3158 12.7710 12.8358 k = 0.4143 0.5000-0.0000 ( 2940 PWs) bands (ev): -5.4213 -5.4159 -5.2105 -5.2100 -4.5747 -4.5671 -3.4281 -3.4275 0.4420 0.4555 0.7804 0.7918 1.6187 1.6429 2.8558 2.9089 3.0955 3.1136 3.6334 3.6809 4.5460 4.5660 5.3050 5.3240 5.6999 5.7133 6.5519 6.5775 8.3641 8.3709 8.4669 8.4711 11.6496 11.6801 11.6803 11.6891 12.2655 12.2875 12.6939 12.7525 k = 0.4286 0.5000-0.0000 ( 2946 PWs) bands (ev): -5.3636 -5.3581 -5.1848 -5.1843 -4.6491 -4.6418 -3.4704 -3.4699 0.5258 0.5395 0.7966 0.8060 1.5305 1.5535 2.9036 2.9540 3.1000 3.1134 3.5697 3.6175 4.5117 4.5285 5.2758 5.2922 5.7468 5.7584 6.5974 6.6188 8.4081 8.4183 8.5015 8.5033 11.6392 11.6647 11.6673 11.6731 12.2363 12.2569 12.6253 12.6765 k = 0.4429 0.5000-0.0000 ( 2946 PWs) bands (ev): -5.3052 -5.2996 -5.1626 -5.1621 -4.7212 -4.7142 -3.5063 -3.5058 0.6077 0.6213 0.8105 0.8176 1.4452 1.4666 2.9519 2.9981 3.1050 3.1132 3.5097 3.5568 4.4834 4.4970 5.2517 5.2652 5.7861 5.7956 6.6358 6.6530 8.4452 8.4574 8.5286 8.5346 11.6326 11.6527 11.6572 11.6600 12.2085 12.2266 12.5669 12.6098 k = 0.4571 0.5000-0.0000 ( 2950 PWs) bands (ev): -5.2469 -5.2413 -5.1444 -5.1440 -4.7900 -4.7834 -3.5350 -3.5347 0.6859 0.6985 0.8219 0.8265 1.3650 1.3843 2.9998 3.0389 3.1109 3.1125 3.4554 3.4998 4.4614 4.4718 5.2330 5.2433 5.8174 5.8246 6.6666 6.6796 8.4751 8.4871 8.5521 8.5597 11.6293 11.6441 11.6487 11.6504 12.1845 12.1992 12.5207 12.5540 k = 0.4714 0.5000-0.0000 ( 2958 PWs) bands (ev): -5.1910 -5.1857 -5.1310 -5.1305 -4.8531 -4.8473 -3.5560 -3.5558 0.7565 0.7663 0.8313 0.8328 1.2946 1.3104 3.0452 3.0716 3.1113 3.1177 3.4109 3.4485 4.4460 4.4530 5.2200 5.2269 5.8403 5.8451 6.6895 6.6982 8.4975 8.5070 8.5711 8.5778 11.6284 11.6388 11.6412 11.6444 12.1665 12.1769 12.4881 12.5110 k = 0.4857 0.5000-0.0000 ( 2968 PWs) bands (ev): -5.1436 -5.1395 -5.1225 -5.1219 -4.9040 -4.9000 -3.5688 -3.5687 0.8103 0.8133 0.8372 0.8402 1.2434 1.2532 3.0836 3.0914 3.1098 3.1228 3.3836 3.4068 4.4375 4.4410 5.2128 5.2163 5.8545 5.8570 6.7042 6.7085 8.5122 8.5173 8.5841 8.5879 11.6295 11.6356 11.6368 11.6402 12.1561 12.1616 12.4704 12.4821 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -5.1231 -5.1231 -5.1167 -5.1167 -4.9247 -4.9247 -3.5731 -3.5731 0.8276 0.8276 0.8451 0.8451 1.2270 1.2270 3.0993 3.0993 3.1163 3.1163 3.3823 3.3823 4.4358 4.4358 5.2116 5.2116 5.8601 5.8601 6.7105 6.7105 8.5189 8.5189 8.5900 8.5900 11.6318 11.6318 11.6375 11.6375 12.1544 12.1544 12.4684 12.4684 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -5.1231 -5.1231 -5.1167 -5.1167 -4.9247 -4.9247 -3.5731 -3.5731 0.8276 0.8276 0.8451 0.8451 1.2270 1.2270 3.0993 3.0993 3.1163 3.1163 3.3823 3.3823 4.4358 4.4358 5.2116 5.2116 5.8601 5.8601 6.7105 6.7105 8.5189 8.5189 8.5900 8.5900 11.6318 11.6318 11.6375 11.6375 12.1544 12.1544 12.4684 12.4684 k = 0.4898 0.4898-0.0000 ( 2968 PWs) bands (ev): -5.1474 -5.1435 -5.1186 -5.1179 -4.9040 -4.9000 -3.5687 -3.5686 0.8073 0.8148 0.8373 0.8409 1.2438 1.2535 3.0806 3.0942 3.1097 3.1227 3.3838 3.4069 4.4375 4.4411 5.2128 5.2164 5.8544 5.8569 6.7041 6.7085 8.5112 8.5173 8.5848 8.5880 11.6258 11.6308 11.6415 11.6440 12.1561 12.1616 12.4705 12.4824 k = 0.4796 0.4796-0.0000 ( 2954 PWs) bands (ev): -5.2042 -5.1994 -5.1152 -5.1144 -4.8557 -4.8500 -3.5556 -3.5553 0.7497 0.7653 0.8340 0.8364 1.2955 1.3106 3.0384 3.0741 3.1128 3.1204 3.4116 3.4479 4.4462 4.4534 5.2202 5.2273 5.8398 5.8448 6.6894 6.6979 8.4877 8.5035 8.5793 8.5820 11.6086 11.6159 11.6627 11.6652 12.1655 12.1766 12.4893 12.5131 k = 0.4694 0.4694-0.0000 ( 2950 PWs) bands (ev): -5.2730 -5.2680 -5.1091 -5.1081 -4.7997 -4.7933 -3.5339 -3.5335 0.6748 0.6943 0.8307 0.8330 1.3655 1.3829 2.9886 3.0374 3.1181 3.1211 3.4556 3.4969 4.4618 4.4727 5.2336 5.2444 5.8162 5.8239 6.6671 6.6794 8.4427 8.4693 8.5807 8.5811 11.5813 11.5908 11.6976 11.6999 12.1797 12.1959 12.5257 12.5612 k = 0.4592 0.4592-0.0000 ( 2936 PWs) bands (ev): -5.3469 -5.3421 -5.1006 -5.0993 -4.7428 -4.7360 -3.5040 -3.5033 0.5921 0.6136 0.8264 0.8289 1.4434 1.4617 2.9362 2.9921 3.1251 3.1252 3.5076 3.5495 4.4841 4.4987 5.2530 5.2675 5.7839 5.7944 6.6380 6.6537 8.3782 8.4143 8.5876 8.5886 11.5454 11.5566 11.7448 11.7462 12.1952 12.2153 12.5809 12.6270 k = 0.4490 0.4490-0.0000 ( 2944 PWs) bands (ev): -5.4237 -5.4191 -5.0895 -5.0881 -4.6873 -4.6802 -3.4663 -3.4653 0.5057 0.5283 0.8208 0.8237 1.5243 1.5428 2.8838 2.9437 3.1316 3.1338 3.5632 3.6037 4.5127 4.5313 5.2783 5.2965 5.7429 5.7565 6.6033 6.6218 8.2982 8.3425 8.5994 8.6012 11.5021 11.5147 11.8017 11.8021 12.2089 12.2314 12.6546 12.7098 k = 0.4388 0.4388-0.0000 ( 2940 PWs) bands (ev): -5.5020 -5.4977 -5.0760 -5.0743 -4.6339 -4.6267 -3.4213 -3.4200 0.4177 0.4410 0.8139 0.8171 1.6055 1.6239 2.8327 2.8951 3.1401 3.1442 3.6205 3.6585 4.5474 4.5702 5.3094 5.3313 5.6939 5.7106 6.5642 6.5849 8.2063 8.2577 8.6150 8.6173 11.4527 11.4663 11.8636 11.8669 12.2188 12.2422 12.7449 12.8076 k = 0.4286 0.4286-0.0000 ( 2944 PWs) bands (ev): -5.5811 -5.5771 -5.0600 -5.0580 -4.5828 -4.5756 -3.3698 -3.3681 0.3291 0.3528 0.8054 0.8091 1.6854 1.7038 2.7840 2.8479 3.1505 3.1562 3.6785 3.7134 4.5878 4.6151 5.3460 5.3714 5.6375 5.6572 6.5218 6.5440 8.1053 8.1633 8.6335 8.6361 11.3982 11.4126 11.9280 11.9356 12.2238 12.2470 12.8484 12.9176 k = 0.4184 0.4184-0.0000 ( 2944 PWs) bands (ev): -5.6606 -5.6569 -5.0415 -5.0393 -4.5339 -4.5267 -3.3125 -3.3105 0.2406 0.2646 0.7953 0.7994 1.7627 1.7811 2.7386 2.8032 3.1625 3.1699 3.7367 3.7682 4.6336 4.6655 5.3873 5.4149 5.5759 5.5975 6.4772 6.5005 7.9980 8.0618 8.6543 8.6573 11.3395 11.3544 11.9904 12.0036 12.2233 12.2456 12.9613 13.0364 k = 0.4082 0.4082-0.0000 ( 2944 PWs) bands (ev): -5.7401 -5.7367 -5.0206 -5.0181 -4.4870 -4.4799 -3.2504 -3.2479 0.1526 0.1768 0.7834 0.7880 1.8366 1.8553 2.6973 2.7620 3.1763 3.1852 3.7949 3.8230 4.6843 4.7212 5.4301 5.4488 5.5224 5.5351 6.4312 6.4551 7.8867 7.9561 8.6770 8.6803 11.2773 11.2925 12.0453 12.0648 12.2170 12.2381 13.0793 13.1600 k = 0.3980 0.3980-0.0000 ( 2930 PWs) bands (ev): -5.8193 -5.8161 -4.9972 -4.9945 -4.4417 -4.4346 -3.1842 -3.1813 0.0656 0.0897 0.7695 0.7745 1.9059 1.9253 2.6610 2.7250 3.1917 3.2021 3.8530 3.8777 4.7398 4.7817 5.4089 5.4357 5.5090 5.5418 6.3846 6.4087 7.7738 7.8484 8.7012 8.7047 11.2122 11.2276 12.0862 12.1117 12.2050 12.2248 13.1978 13.2826 k = 0.3878 0.3878-0.0000 ( 2936 PWs) bands (ev): -5.8978 -5.8949 -4.9713 -4.9684 -4.3975 -4.3905 -3.1148 -3.1115 -0.0204 0.0037 0.7534 0.7589 1.9699 1.9904 2.6304 2.6931 3.2086 3.2205 3.9110 3.9324 4.7996 4.8468 5.3325 5.3689 5.5546 5.5969 6.3379 6.3620 7.6616 7.7412 8.7264 8.7302 11.1447 11.1602 12.1067 12.1359 12.1875 12.2056 13.3106 13.3645 k = 0.3776 0.3776-0.0000 ( 2936 PWs) bands (ev): -5.9756 -5.9730 -4.9430 -4.9398 -4.3542 -4.3472 -3.0432 -3.0395 -0.1050 -0.0811 0.7348 0.7408 2.0275 2.0498 2.6064 2.6670 3.2270 3.2404 3.9688 3.9871 4.8635 4.9159 5.2490 5.2895 5.6122 5.6583 6.2916 6.3155 7.5525 7.6369 8.7524 8.7565 11.0753 11.0907 12.1022 12.1291 12.1662 12.1809 13.3508 13.4084 k = 0.3673 0.3673-0.0000 ( 2930 PWs) bands (ev): -6.0524 -6.0500 -4.9123 -4.9088 -4.3113 -4.3044 -2.9701 -2.9660 -0.1882 -0.1644 0.7136 0.7200 2.0779 2.1029 2.5897 2.6475 3.2469 3.2617 4.0265 4.0419 4.9312 4.9887 5.1621 5.2063 5.6730 5.7222 6.2459 6.2696 7.4489 7.5380 8.7787 8.7831 11.0041 11.0195 12.0705 12.0896 12.1409 12.1508 13.3496 13.4723 k = 0.3571 0.3571-0.0000 ( 2930 PWs) bands (ev): -6.1281 -6.1259 -4.8791 -4.8754 -4.2685 -4.2617 -2.8962 -2.8918 -0.2698 -0.2463 0.6895 0.6963 2.1208 2.1491 2.5808 2.6349 3.2681 3.2844 4.0840 4.0967 5.0020 5.0638 5.0739 5.1219 5.7346 5.7864 6.2011 6.2246 7.3535 7.4473 8.8051 8.8097 10.9316 10.9468 12.0129 12.0227 12.1095 12.1163 13.3661 13.4960 k = 0.3469 0.3469-0.0000 ( 2930 PWs) bands (ev): -6.2025 -6.2004 -4.8434 -4.8395 -4.2256 -4.2189 -2.8224 -2.8177 -0.3497 -0.3266 0.6622 0.6695 2.1563 2.1884 2.5794 2.6295 3.2906 3.3084 4.1413 4.1514 4.9843 5.0338 5.0765 5.1443 5.7952 5.8490 6.1574 6.1807 7.2695 7.3678 8.8313 8.8361 10.8579 10.8729 11.9335 11.9338 12.0731 12.0779 13.3907 13.5049 k = 0.3367 0.3367-0.0000 ( 2930 PWs) bands (ev): -6.2755 -6.2736 -4.8054 -4.8012 -4.1823 -4.1756 -2.7494 -2.7444 -0.4278 -0.4051 0.6316 0.6392 2.1852 2.2212 2.5848 2.6308 3.3143 3.3336 4.1982 4.2058 4.8963 4.9484 5.1521 5.2235 5.8529 5.9082 6.1150 6.1384 7.2004 7.3029 8.8569 8.8620 10.7833 10.7980 11.8286 11.8373 12.0326 12.0359 13.4126 13.5028 k = 0.3265 0.3265-0.0000 ( 2938 PWs) bands (ev): -6.3470 -6.3453 -4.7649 -4.7605 -4.1384 -4.1317 -2.6776 -2.6724 -0.5041 -0.4819 0.5972 0.6051 2.2095 2.2488 2.5950 2.6375 3.3391 3.3599 4.2547 4.2598 4.8099 4.8639 5.2281 5.3021 5.9060 5.9622 6.0743 6.0981 7.1497 7.2558 8.8818 8.8871 10.7078 10.7221 11.7122 11.7288 11.9885 11.9905 13.4226 13.4858 k = 0.3163 0.3163-0.0000 ( 2938 PWs) bands (ev): -6.4169 -6.4154 -4.7221 -4.7174 -4.0938 -4.0871 -2.6077 -2.6025 -0.5785 -0.5568 0.5590 0.5672 2.2310 2.2727 2.6081 2.6482 3.3650 3.3873 4.3107 4.3129 4.7262 4.7815 5.3024 5.3767 5.9535 6.0066 6.0395 6.0615 7.1206 7.2296 8.9056 8.9112 10.6316 10.6455 11.5884 11.6116 11.9416 11.9424 13.4154 13.4536 k = 0.3061 0.3061-0.0000 ( 2946 PWs) bands (ev): -6.4851 -6.4837 -4.6768 -4.6720 -4.0484 -4.0417 -2.5404 -2.5350 -0.6510 -0.6298 0.5167 0.5251 2.2520 2.2948 2.6220 2.6608 3.3918 3.4156 4.3646 4.3661 4.6468 4.7019 5.3717 5.4430 5.9853 5.9916 6.0412 6.0622 7.1151 7.2260 8.9281 8.9340 10.5548 10.5682 11.4599 11.4886 11.8919 11.8920 13.3895 13.4089 k = 0.2959 0.2959-0.0000 ( 2946 PWs) bands (ev): -6.5515 -6.5503 -4.6292 -4.6241 -4.0019 -3.9952 -2.4759 -2.4706 -0.7214 -0.7008 0.4701 0.4787 2.2740 2.3166 2.6351 2.6739 3.4194 3.4447 4.4121 4.4208 4.5747 4.6258 5.4320 5.4955 5.9563 5.9701 6.0746 6.1077 7.1332 7.2451 8.9492 8.9554 10.4774 10.4904 11.3286 11.3618 11.8396 11.8405 13.3466 13.3547 k = 0.2857 0.2857-0.0000 ( 2946 PWs) bands (ev): -6.6161 -6.6151 -4.5792 -4.5739 -3.9545 -3.9477 -2.4148 -2.4097 -0.7898 -0.7699 0.4191 0.4277 2.2982 2.3392 2.6461 2.6863 3.4477 3.4745 4.4382 4.4743 4.5277 4.5542 5.4791 5.5297 5.9218 5.9392 6.1366 6.1608 7.1731 7.2852 8.9686 8.9751 10.3996 10.4120 11.1959 11.2328 11.7857 11.7873 13.2894 13.2921 k = 0.2755 0.2755-0.0000 ( 2937 PWs) bands (ev): -6.6789 -6.6779 -4.5268 -4.5214 -3.9059 -3.8991 -2.3574 -2.3525 -0.8561 -0.8370 0.3636 0.3722 2.3251 2.3629 2.6545 2.6975 3.4766 3.5049 4.4029 4.4832 4.5310 4.5462 5.5103 5.5450 5.8892 5.9077 6.2163 6.2265 7.2316 7.3433 8.9861 8.9929 10.3215 10.3331 11.0630 11.1027 11.7309 11.7329 13.2201 13.2211 k = 0.2653 0.2653-0.0000 ( 2927 PWs) bands (ev): -6.7397 -6.7388 -4.4721 -4.4665 -3.8563 -3.8494 -2.3041 -2.2994 -0.9204 -0.9021 0.3035 0.3119 2.3545 2.3875 2.6603 2.7075 3.5059 3.5358 4.3458 4.4215 4.5824 4.5909 5.5260 5.5447 5.8585 5.8777 6.3074 6.3120 7.3051 7.4161 9.0017 9.0087 10.2429 10.2538 10.9306 10.9725 11.6754 11.6778 13.1404 13.1416 k = 0.2551 0.2551-0.0000 ( 2929 PWs) bands (ev): -6.7984 -6.7977 -4.4151 -4.4093 -3.8055 -3.7985 -2.2550 -2.2507 -0.9826 -0.9652 0.2387 0.2470 2.3854 2.4116 2.6646 2.7177 3.5355 3.5669 4.2894 4.3636 4.6342 4.6395 5.5293 5.5342 5.8301 5.8495 6.4032 6.4211 7.3901 7.5003 9.0149 9.0222 10.1641 10.1741 10.7993 10.8430 11.6196 11.6222 13.0523 13.0540 k = 0.2449 0.2449-0.0000 ( 2929 PWs) bands (ev): -6.8552 -6.8545 -4.3558 -4.3499 -3.7536 -3.7465 -2.2103 -2.2065 -1.0428 -1.0262 0.1695 0.1775 2.4151 2.4328 2.6698 2.7302 3.5653 3.5981 4.2370 4.3108 4.6855 4.6889 5.5187 5.5247 5.8040 5.8236 6.5119 6.5407 7.4837 7.5930 9.0257 9.0333 10.0851 10.0940 10.6700 10.7149 11.5639 11.5666 12.9576 12.9592 k = 0.2347 0.2347-0.0000 ( 2937 PWs) bands (ev): -6.9099 -6.9093 -4.2943 -4.2882 -3.7007 -3.6934 -2.1703 -2.1668 -1.1010 -1.0854 0.0958 0.1034 2.4390 2.4476 2.6807 2.7486 3.5950 3.6292 4.1895 4.2630 4.7361 4.7382 5.5023 5.5163 5.7803 5.7999 6.6311 6.6684 7.5836 7.6919 9.0340 9.0418 10.0058 10.0135 10.5430 10.5888 11.5086 11.5112 12.8580 12.8587 k = 0.2245 0.2245-0.0000 ( 2937 PWs) bands (ev): -6.9625 -6.9620 -4.2304 -4.2242 -3.6466 -3.6393 -2.1347 -2.1318 -1.1571 -1.1426 0.0178 0.0250 2.4509 2.4526 2.7033 2.7762 3.6245 3.6602 4.1471 4.2204 4.7862 4.7873 5.4879 5.5074 5.7591 5.7787 6.7584 6.8024 7.6880 7.7951 9.0394 9.0475 9.9264 9.9328 10.4190 10.4652 11.4541 11.4565 12.7541 12.7548 k = 0.2143 0.2143-0.0000 ( 2937 PWs) bands (ev): -7.0129 -7.0124 -4.1644 -4.1580 -3.5916 -3.5841 -2.1037 -2.1012 -1.2114 -1.1979 -0.0643 -0.0576 2.4458 2.4475 2.7409 2.8148 3.6536 3.6907 4.1097 4.1828 4.8357 4.8362 5.4774 5.5004 5.7405 5.7601 6.8922 6.9413 7.7952 7.9010 9.0419 9.0501 9.8470 9.8519 10.2984 10.3447 11.4006 11.4026 12.6473 12.6491 k = 0.2041 0.2041-0.0000 ( 2929 PWs) bands (ev): -7.0611 -7.0607 -4.0962 -4.0896 -3.5356 -3.5279 -2.0771 -2.0751 -1.2637 -1.2514 -0.1501 -0.1441 2.4278 2.4299 2.7925 2.8640 3.6823 3.7206 4.0773 4.1501 4.8850 4.8850 5.4717 5.4966 5.7246 5.7442 7.0309 7.0839 7.9039 8.0083 9.0411 9.0495 9.7677 9.7709 10.1819 10.2279 11.3482 11.3499 12.5399 12.5420 k = 0.1939 0.1939-0.0000 ( 2933 PWs) bands (ev): -7.1071 -7.1068 -4.0258 -4.0191 -3.4788 -3.4709 -2.0548 -2.0533 -1.3143 -1.3033 -0.2396 -0.2341 2.4002 2.4015 2.8547 2.9222 3.7102 3.7498 4.0496 4.1220 4.9337 4.9341 5.4714 5.4967 5.7115 5.7309 7.1733 7.2294 8.0130 8.1156 9.0368 9.0452 9.6885 9.6898 10.0700 10.1155 11.2972 11.2985 12.4332 12.4345 k = 0.1837 0.1837-0.0000 ( 2935 PWs) bands (ev): -7.1509 -7.1507 -3.9532 -3.9465 -3.4211 -3.4131 -2.0365 -2.0354 -1.3632 -1.3535 -0.3323 -0.3275 2.3650 2.3653 2.9246 2.9874 3.7373 3.7781 4.0263 4.0983 4.9826 4.9833 5.4764 5.5011 5.7012 5.7204 7.3184 7.3768 8.1213 8.2220 9.0287 9.0369 9.6089 9.6096 9.9636 10.0081 11.2476 11.2485 12.3278 12.3281 k = 0.1735 0.1735-0.0000 ( 2939 PWs) bands (ev): -7.1925 -7.1923 -3.8786 -3.8718 -3.3628 -3.3545 -2.0220 -2.0212 -1.4106 -1.4022 -0.4279 -0.4238 2.3234 2.3241 3.0000 3.0581 3.7634 3.8052 4.0072 4.0785 5.0318 5.0329 5.4865 5.5097 5.6938 5.7125 7.4653 7.5254 8.2280 8.3263 9.0162 9.0242 9.5282 9.5312 9.8633 9.9064 11.1995 11.2000 12.2230 12.2259 k = 0.1633 0.1633-0.0000 ( 2939 PWs) bands (ev): -7.2318 -7.2316 -3.8020 -3.7951 -3.3038 -3.2954 -2.0109 -2.0105 -1.4567 -1.4496 -0.5262 -0.5228 2.2776 2.2788 3.0795 3.1327 3.7884 3.8311 3.9920 4.0624 5.0816 5.0832 5.5009 5.5220 5.6893 5.7074 7.6131 7.6744 8.3319 8.4274 8.9992 9.0066 9.4480 9.4537 9.7701 9.8113 11.1527 11.1529 12.1213 12.1272 k = 0.1531 0.1531-0.0000 ( 2941 PWs) bands (ev): -7.2687 -7.2686 -3.7233 -3.7164 -3.2445 -3.2359 -2.0029 -2.0028 -1.5015 -1.4959 -0.6267 -0.6240 2.2290 2.2306 3.1615 3.2100 3.8122 3.8555 3.9802 4.0495 5.1321 5.1343 5.5192 5.5375 5.6876 5.7049 7.7608 7.8228 8.4319 8.5242 8.9772 8.9838 9.3688 9.3773 9.6847 9.7235 11.1071 11.1072 12.0236 12.0332 k = 0.1429 0.1429-0.0000 ( 2931 PWs) bands (ev): -7.3034 -7.3033 -3.6427 -3.6358 -3.1848 -3.1760 -1.9977 -1.9977 -1.5452 -1.5410 -0.7291 -0.7271 2.1788 2.1806 3.2450 3.2887 3.8348 3.8784 3.9716 4.0396 5.1835 5.1865 5.5404 5.5556 5.6888 5.7049 7.9075 7.9698 8.5269 8.6155 8.9499 8.9556 9.2909 9.3027 9.6080 9.6439 11.0626 11.0627 11.9310 11.9448 k = 0.1327 0.1327-0.0000 ( 2933 PWs) bands (ev): -7.3357 -7.3356 -3.5603 -3.5534 -3.1250 -3.1161 -1.9950 -1.9948 -1.5881 -1.5853 -0.8330 -0.8318 2.1280 2.1297 3.3287 3.3677 3.8559 3.8995 3.9659 4.0321 5.2358 5.2399 5.5637 5.5754 5.6926 5.7072 8.0520 8.1144 8.6148 8.6993 8.9172 8.9223 9.2154 9.2311 9.5405 9.5729 11.0189 11.0189 11.8449 11.8631 k = 0.1224 0.1224-0.0000 ( 2933 PWs) bands (ev): -7.3657 -7.3656 -3.4761 -3.4692 -3.0653 -3.0562 -1.9942 -1.9940 -1.6303 -1.6288 -0.9382 -0.9376 2.0775 2.0791 3.4116 3.4459 3.8757 3.9187 3.9628 4.0268 5.2891 5.2943 5.5884 5.5964 5.6989 5.7116 8.1931 8.2553 8.6926 8.7731 8.8795 8.8854 9.1438 9.1648 9.4822 9.5109 10.9758 10.9759 11.7666 11.7892 k = 0.1122 0.1122-0.0000 ( 2925 PWs) bands (ev): -7.3934 -7.3933 -3.3903 -3.3834 -3.0058 -2.9966 -1.9950 -1.9947 -1.6718 -1.6717 -1.0443 -1.0443 2.0280 2.0294 3.4926 3.5223 3.8941 3.9354 3.9625 4.0234 5.3431 5.3497 5.6137 5.6178 5.7076 5.7179 8.3290 8.3910 8.7510 8.8304 8.8385 8.8511 9.0804 9.1094 9.4327 9.4575 10.9331 10.9335 11.6972 11.7239 k = 0.1020 0.1020-0.0000 ( 2929 PWs) bands (ev): -7.4186 -7.4186 -3.3029 -3.2961 -2.9470 -2.9376 -1.9970 -1.9966 -1.7141 -1.7130 -1.1515 -1.1508 1.9803 1.9815 3.5705 3.5956 3.9111 3.9482 3.9661 4.0213 5.3977 5.4055 5.6389 5.6389 5.7183 5.7257 8.4572 8.5193 8.7604 8.7928 8.8400 8.8623 9.0360 9.0775 9.3913 9.4123 10.8912 10.8918 11.6379 11.6680 k = 0.0918 0.0918-0.0000 ( 2933 PWs) bands (ev): -7.4415 -7.4415 -3.2143 -3.2075 -2.8889 -2.8796 -1.9998 -1.9995 -1.7559 -1.7537 -1.2587 -1.2575 1.9352 1.9361 3.6441 3.6649 3.9268 3.9556 3.9748 4.0204 5.4523 5.4613 5.6592 5.6634 5.7307 5.7349 8.5719 8.6352 8.7256 8.7475 8.8343 8.8576 9.0292 9.0809 9.3568 9.3743 10.8506 10.8515 11.5893 11.6217 k = 0.0816 0.0816-0.0000 ( 2939 PWs) bands (ev): -7.4620 -7.4620 -3.1245 -3.1178 -2.8321 -2.8228 -2.0032 -2.0029 -1.7971 -1.7939 -1.3656 -1.3638 1.8931 1.8938 3.7125 3.7290 3.9412 3.9604 3.9855 4.0203 5.5062 5.5161 5.6784 5.6863 5.7442 5.7453 8.6522 8.6819 8.7075 8.7130 8.8295 8.8453 9.0553 9.1073 9.3284 9.3427 10.8124 10.8133 11.5513 11.5848 k = 0.0714 0.0714-0.0000 ( 2939 PWs) bands (ev): -7.4801 -7.4801 -3.0340 -3.0275 -2.7771 -2.7679 -2.0068 -2.0066 -1.8375 -1.8335 -1.4715 -1.4692 1.8547 1.8551 3.7745 3.7869 3.9546 3.9652 3.9957 4.0209 5.5585 5.5689 5.6961 5.7072 5.7565 5.7584 8.6382 8.6450 8.6888 8.6999 8.8808 8.8929 9.0915 9.1389 9.3051 9.3166 10.7777 10.7786 11.5233 11.5561 k = 0.0612 0.0612-0.0000 ( 2939 PWs) bands (ev): -7.4959 -7.4959 -2.9433 -2.9370 -2.7244 -2.7155 -2.0105 -2.0103 -1.8767 -1.8721 -1.5759 -1.5732 1.8203 1.8207 3.8289 3.8373 3.9672 3.9709 4.0046 4.0221 5.6082 5.6184 5.7121 5.7253 5.7687 5.7726 8.5974 8.6067 8.6531 8.6531 8.9545 8.9766 9.1268 9.1680 9.2864 9.2954 10.7475 10.7482 11.5040 11.5342 k = 0.0510 0.0510-0.0000 ( 2939 PWs) bands (ev): -7.5092 -7.5092 -2.8532 -2.8472 -2.6749 -2.6666 -2.0139 -2.0138 -1.9141 -1.9092 -1.6777 -1.6746 1.7906 1.7908 3.8743 3.8789 3.9782 3.9799 4.0121 4.0235 5.6536 5.6629 5.7265 5.7401 5.7816 5.7862 8.5610 8.5700 8.6043 8.6086 9.0294 9.0517 9.1580 9.1922 9.2718 9.2788 10.7227 10.7232 11.4918 11.5171 k = 0.0408 0.0408-0.0000 ( 2941 PWs) bands (ev): -7.5201 -7.5201 -2.7651 -2.7595 -2.6297 -2.6222 -2.0170 -2.0169 -1.9487 -1.9438 -1.7753 -1.7721 1.7657 1.7658 3.9088 3.9105 3.9880 3.9930 4.0181 4.0250 5.6931 5.7008 5.7389 5.7515 5.7948 5.7989 8.5301 8.5379 8.5601 8.5658 9.0938 9.1123 9.1849 9.2110 9.2613 9.2666 10.7035 10.7038 11.4849 11.5027 k = 0.0306 0.0306-0.0000 ( 2945 PWs) bands (ev): -7.5285 -7.5285 -2.6816 -2.6766 -2.5906 -2.5843 -2.0195 -2.0195 -1.9790 -1.9746 -1.8662 -1.8629 1.7461 1.7461 3.9317 3.9318 4.0008 4.0066 4.0226 4.0266 5.7251 5.7305 5.7493 5.7597 5.8078 5.8103 8.5055 8.5117 8.5235 8.5290 9.1429 9.1545 9.2094 9.2255 9.2549 9.2590 10.6896 10.6898 11.4817 11.4911 k = 0.0204 0.0204-0.0000 ( 2945 PWs) bands (ev): -7.5346 -7.5346 -2.6076 -2.6036 -2.5594 -2.5547 -2.0214 -2.0214 -2.0029 -1.9995 -1.9449 -1.9421 1.7319 1.7319 3.9444 3.9445 4.0141 4.0187 4.0258 4.0278 5.7481 5.7511 5.7575 5.7648 5.8191 5.8201 8.4879 8.4922 8.4963 8.5006 9.1737 9.1778 9.2318 9.2381 9.2524 9.2555 10.6805 10.6806 11.4807 11.4839 k = 0.0102 0.0102-0.0000 ( 2945 PWs) bands (ev): -7.5382 -7.5382 -2.5526 -2.5503 -2.5387 -2.5362 -2.0227 -2.0226 -2.0182 -2.0163 -2.0019 -2.0000 1.7233 1.7233 3.9508 3.9508 4.0242 4.0266 4.0278 4.0286 5.7617 5.7629 5.7633 5.7670 5.8269 5.8270 8.4776 8.4798 8.4800 8.4823 9.1875 9.1880 9.2477 9.2489 9.2524 9.2542 10.6755 10.6755 11.4805 11.4809 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -7.5394 -7.5394 -2.5306 -2.5306 -2.5306 -2.5306 -2.0240 -2.0240 -2.0224 -2.0224 -2.0224 -2.0224 1.7204 1.7204 3.9527 3.9527 4.0287 4.0287 4.0287 4.0287 5.7664 5.7664 5.7664 5.7664 5.8297 5.8297 8.4751 8.4751 8.4751 8.4751 9.1909 9.1909 9.2534 9.2534 9.2534 9.2534 10.6739 10.6739 11.4804 11.4804 k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -7.5394 -7.5394 -2.5306 -2.5306 -2.5306 -2.5306 -2.0240 -2.0240 -2.0224 -2.0224 -2.0224 -2.0224 1.7204 1.7204 3.9527 3.9527 4.0287 4.0287 4.0287 4.0287 5.7664 5.7664 5.7664 5.7664 5.8297 5.8297 8.4751 8.4751 8.4751 8.4751 9.1909 9.1909 9.2534 9.2534 9.2534 9.2534 10.6739 10.6739 11.4804 11.4804 k = 0.0085 0.0085 0.0085 ( 2945 PWs) bands (ev): -7.5382 -7.5382 -2.5470 -2.5450 -2.5450 -2.5430 -2.0248 -2.0248 -2.0085 -2.0080 -2.0080 -2.0055 1.7234 1.7234 3.9507 3.9507 4.0239 4.0265 4.0283 4.0283 5.7620 5.7620 5.7632 5.7672 5.8269 5.8269 8.4783 8.4800 8.4800 8.4821 9.1875 9.1875 9.2479 9.2479 9.2526 9.2547 10.6755 10.6755 11.4807 11.4807 k = 0.0169 0.0169 0.0169 ( 2945 PWs) bands (ev): -7.5344 -7.5344 -2.5873 -2.5837 -2.5837 -2.5802 -2.0302 -2.0302 -1.9675 -1.9661 -1.9661 -1.9624 1.7323 1.7323 3.9442 3.9442 4.0121 4.0174 4.0280 4.0280 5.7483 5.7483 5.7576 5.7655 5.8194 5.8194 8.4915 8.4946 8.4946 8.4988 9.1732 9.1732 9.2358 9.2358 9.2523 9.2566 10.6809 10.6809 11.4822 11.4822 k = 0.0254 0.0254 0.0254 ( 2945 PWs) bands (ev): -7.5282 -7.5282 -2.6431 -2.6384 -2.6384 -2.6340 -2.0392 -2.0392 -1.9080 -1.9062 -1.9062 -1.9019 1.7469 1.7469 3.9319 3.9319 3.9935 4.0015 4.0290 4.0290 5.7242 5.7242 5.7503 5.7616 5.8091 5.8091 8.5144 8.5181 8.5181 8.5246 9.1375 9.1375 9.2271 9.2271 9.2525 9.2591 10.6906 10.6906 11.4863 11.4863 k = 0.0339 0.0339 0.0339 ( 2939 PWs) bands (ev): -7.5194 -7.5194 -2.7076 -2.7022 -2.7022 -2.6971 -2.0515 -2.0515 -1.8370 -1.8351 -1.8351 -1.8306 1.7671 1.7671 3.9127 3.9127 3.9682 3.9790 4.0325 4.0325 5.6892 5.6892 5.7417 5.7561 5.7977 5.7977 8.5458 8.5494 8.5494 8.5583 9.0775 9.0775 9.2246 9.2246 9.2533 9.2626 10.7053 10.7053 11.4948 11.4948 k = 0.0424 0.0424 0.0424 ( 2939 PWs) bands (ev): -7.5081 -7.5081 -2.7767 -2.7708 -2.7708 -2.7654 -2.0671 -2.0671 -1.7590 -1.7573 -1.7573 -1.7527 1.7924 1.7924 3.8864 3.8864 3.9364 3.9502 4.0391 4.0391 5.6441 5.6441 5.7326 5.7496 5.7863 5.7863 8.5847 8.5868 8.5868 8.5984 8.9962 8.9962 9.2261 9.2261 9.2547 9.2672 10.7255 10.7255 11.5092 11.5092 k = 0.0508 0.0508 0.0508 ( 2939 PWs) bands (ev): -7.4944 -7.4944 -2.8482 -2.8418 -2.8418 -2.8361 -2.0857 -2.0857 -1.6767 -1.6754 -1.6754 -1.6707 1.8225 1.8225 3.8536 3.8536 3.8987 3.9155 4.0487 4.0487 5.5901 5.5901 5.7238 5.7428 5.7754 5.7754 8.6282 8.6282 8.6295 8.6432 8.8962 8.8962 9.2306 9.2306 9.2571 9.2732 10.7507 10.7507 11.5310 11.5310 k = 0.0593 0.0593 0.0593 ( 2939 PWs) bands (ev): -7.4781 -7.4781 -2.9205 -2.9138 -2.9138 -2.9079 -2.1070 -2.1070 -1.5915 -1.5907 -1.5907 -1.5861 1.8568 1.8568 3.8148 3.8148 3.8555 3.8754 4.0609 4.0609 5.5288 5.5288 5.7160 5.7364 5.7655 5.7655 8.6686 8.6686 8.6783 8.6908 8.7826 8.7826 9.2381 9.2381 9.2608 9.2813 10.7799 10.7799 11.5614 11.5614 k = 0.0678 0.0678 0.0678 ( 2933 PWs) bands (ev): -7.4594 -7.4594 -2.9929 -2.9859 -2.9859 -2.9799 -2.1310 -2.1310 -1.5047 -1.5045 -1.5045 -1.5000 1.8948 1.8948 3.7709 3.7709 3.8074 3.8305 4.0756 4.0756 5.4616 5.4616 5.7097 5.7310 5.7572 5.7572 8.6319 8.6319 8.7292 8.7306 8.7306 8.7389 9.2495 9.2495 9.2665 9.2923 10.8116 10.8116 11.6011 11.6011 k = 0.0763 0.0763 0.0763 ( 2933 PWs) bands (ev): -7.4381 -7.4381 -3.0649 -3.0576 -3.0576 -3.0516 -2.1572 -2.1572 -1.4174 -1.4174 -1.4170 -1.4131 1.9357 1.9357 3.7227 3.7227 3.7551 3.7815 4.0927 4.0927 5.3902 5.3902 5.7054 5.7272 5.7507 5.7507 8.4913 8.4913 8.7670 8.7670 8.7798 8.7854 9.2660 9.2660 9.2753 9.3071 10.8440 10.8440 11.6504 11.6504 k = 0.0847 0.0847 0.0847 ( 2939 PWs) bands (ev): -7.4145 -7.4145 -3.1360 -3.1285 -3.1285 -3.1224 -2.1854 -2.1854 -1.3302 -1.3302 -1.3290 -1.3260 1.9788 1.9788 3.6711 3.6711 3.6995 3.7291 4.1120 4.1120 5.3160 5.3160 5.7036 5.7254 5.7466 5.7466 8.3346 8.3346 8.8033 8.8033 8.8275 8.8277 9.2887 9.2890 9.2890 9.3271 10.8756 10.8756 11.7092 11.7092 k = 0.0932 0.0932 0.0932 ( 2939 PWs) bands (ev): -7.3883 -7.3883 -3.2061 -3.1984 -3.1984 -3.1922 -2.2154 -2.2154 -1.2433 -1.2433 -1.2413 -1.2393 2.0230 2.0230 3.6169 3.6169 3.6415 3.6744 4.1334 4.1334 5.2405 5.2405 5.7043 5.7260 5.7449 5.7449 8.1680 8.1680 8.8333 8.8333 8.8640 8.8696 9.3082 9.3194 9.3194 9.3532 10.9051 10.9051 11.7768 11.7768 k = 0.1017 0.1017 0.1017 ( 2945 PWs) bands (ev): -7.3598 -7.3598 -3.2749 -3.2670 -3.2670 -3.2608 -2.2468 -2.2468 -1.1572 -1.1572 -1.1544 -1.1535 2.0674 2.0674 3.5612 3.5612 3.5820 3.6182 4.1570 4.1570 5.1653 5.1653 5.7078 5.7290 5.7459 5.7459 7.9937 7.9937 8.8554 8.8554 8.8926 8.9038 9.3356 9.3577 9.3577 9.3864 10.9319 10.9319 11.8519 11.8519 k = 0.1102 0.1102 0.1102 ( 2930 PWs) bands (ev): -7.3288 -7.3288 -3.3423 -3.3343 -3.3343 -3.3281 -2.2794 -2.2794 -1.0726 -1.0726 -1.0690 -1.0687 2.1108 2.1108 3.5050 3.5050 3.5221 3.5614 4.1826 4.1826 5.0920 5.0920 5.7140 5.7346 5.7497 5.7497 7.8134 7.8134 8.8694 8.8694 8.9132 8.9287 9.3716 9.4034 9.4034 9.4266 10.9554 10.9554 11.9327 11.9327 k = 0.1186 0.1186 0.1186 ( 2933 PWs) bands (ev): -7.2953 -7.2953 -3.4083 -3.4001 -3.4001 -3.3939 -2.3129 -2.3129 -0.9898 -0.9898 -0.9864 -0.9850 2.1519 2.1519 3.4492 3.4492 3.4629 3.5053 4.2101 4.2101 5.0220 5.0220 5.7230 5.7429 5.7562 5.7562 7.6286 7.6286 8.8760 8.8760 8.9259 8.9441 9.4160 9.4554 9.4554 9.4731 10.9757 10.9757 12.0173 12.0173 k = 0.1271 0.1271 0.1271 ( 2939 PWs) bands (ev): -7.2595 -7.2595 -3.4726 -3.4643 -3.4643 -3.4582 -2.3472 -2.3472 -0.9095 -0.9095 -0.9064 -0.9036 2.1892 2.1892 3.3950 3.3950 3.4052 3.4506 4.2396 4.2396 4.9570 4.9570 5.7346 5.7536 5.7653 5.7653 7.4406 7.4406 8.8765 8.8765 8.9318 8.9513 9.4674 9.5123 9.5123 9.5249 10.9927 10.9927 12.1033 12.1033 k = 0.1356 0.1356 0.1356 ( 2926 PWs) bands (ev): -7.2213 -7.2213 -3.5354 -3.5269 -3.5269 -3.5208 -2.3819 -2.3819 -0.8323 -0.8323 -0.8293 -0.8253 2.2214 2.2214 3.3433 3.3433 3.3503 3.3987 4.2709 4.2709 4.8985 4.8985 5.7487 5.7669 5.7770 5.7770 7.2506 7.2506 8.8721 8.8721 8.9321 8.9518 9.5243 9.5729 9.5729 9.5809 11.0067 11.0067 12.1884 12.1884 k = 0.1441 0.1441 0.1441 ( 2929 PWs) bands (ev): -7.1808 -7.1808 -3.5964 -3.5879 -3.5879 -3.5818 -2.4169 -2.4169 -0.7588 -0.7588 -0.7559 -0.7506 2.2468 2.2468 3.2954 3.2954 3.2993 3.3504 4.3041 4.3041 4.8479 4.8479 5.7652 5.7825 5.7910 5.7910 7.0599 7.0599 8.8641 8.8641 8.9281 8.9473 9.5852 9.6361 9.6361 9.6400 11.0176 11.0176 12.2708 12.2708 k = 0.1525 0.1525 0.1525 ( 2929 PWs) bands (ev): -7.1379 -7.1379 -3.6558 -3.6471 -3.6471 -3.6412 -2.4519 -2.4519 -0.6897 -0.6897 -0.6869 -0.6801 2.2639 2.2639 3.2522 3.2522 3.2531 3.3068 4.3390 4.3390 4.8065 4.8065 5.7838 5.8003 5.8072 5.8072 6.8696 6.8696 8.8532 8.8532 8.9207 8.9389 9.6489 9.7013 9.7013 9.7014 11.0257 11.0257 12.3493 12.3493 k = 0.1610 0.1610 0.1610 ( 2941 PWs) bands (ev): -7.0927 -7.0927 -3.7134 -3.7047 -3.7047 -3.6988 -2.4869 -2.4869 -0.6256 -0.6256 -0.6228 -0.6147 2.2714 2.2714 3.2128 3.2148 3.2148 3.2691 4.3756 4.3756 4.7751 4.7751 5.8045 5.8201 5.8253 5.8253 6.6812 6.6812 8.8405 8.8405 8.9108 8.9280 9.7147 9.7646 9.7679 9.7679 11.0311 11.0311 12.4236 12.4236 k = 0.1695 0.1695 0.1695 ( 2941 PWs) bands (ev): -7.0452 -7.0452 -3.7693 -3.7605 -3.7605 -3.7547 -2.5216 -2.5216 -0.5671 -0.5671 -0.5642 -0.5549 2.2682 2.2682 3.1795 3.1842 3.1842 3.2380 4.4138 4.4138 4.7538 4.7538 5.8270 5.8419 5.8452 5.8452 6.4963 6.4963 8.8265 8.8265 8.8992 8.9153 9.7820 9.8292 9.8357 9.8357 11.0338 11.0338 12.4937 12.4937 k = 0.1780 0.1780 0.1780 ( 2929 PWs) bands (ev): -6.9954 -6.9954 -3.8234 -3.8145 -3.8145 -3.8088 -2.5558 -2.5558 -0.5149 -0.5149 -0.5119 -0.5014 2.2535 2.2535 3.1541 3.1614 3.1614 3.2147 4.4535 4.4535 4.7420 4.7420 5.8512 5.8654 5.8662 5.8662 6.3173 6.3173 8.8118 8.8118 8.8866 8.9015 9.8504 9.8950 9.9044 9.9044 11.0340 11.0340 12.5601 12.5601 k = 0.1864 0.1864 0.1864 ( 2929 PWs) bands (ev): -6.9435 -6.9435 -3.8757 -3.8668 -3.8668 -3.8611 -2.5895 -2.5895 -0.4695 -0.4695 -0.4664 -0.4549 2.2270 2.2270 3.1375 3.1472 3.1472 3.1999 4.4947 4.4947 4.7375 4.7375 5.8769 5.8872 5.8872 5.8903 6.1481 6.1481 8.7968 8.7968 8.8734 8.8871 9.9198 9.9618 9.9739 9.9739 11.0318 11.0318 12.6237 12.6237 k = 0.1949 0.1949 0.1949 ( 2932 PWs) bands (ev): -6.8894 -6.8894 -3.9262 -3.9172 -3.9172 -3.9117 -2.6225 -2.6225 -0.4315 -0.4315 -0.4281 -0.4157 2.1890 2.1890 3.1303 3.1423 3.1423 3.1944 4.5370 4.5370 4.7364 4.7364 5.8994 5.8994 5.9039 5.9167 6.0016 6.0016 8.7821 8.7821 8.8600 8.8727 9.9900 10.0295 10.0442 10.0442 11.0272 11.0272 12.6854 12.6854 k = 0.2034 0.2034 0.2034 ( 2932 PWs) bands (ev): -6.8331 -6.8331 -3.9750 -3.9659 -3.9659 -3.9606 -2.6547 -2.6547 -0.4012 -0.4012 -0.3973 -0.3842 2.1400 2.1400 3.1333 3.1474 3.1474 3.1986 4.5799 4.5799 4.7326 4.7326 5.8289 5.8289 5.9319 5.9442 5.9580 5.9580 8.7679 8.7679 8.8470 8.8587 10.0608 10.0979 10.1151 10.1151 11.0204 11.0204 12.7459 12.7459 k = 0.2119 0.2119 0.2119 ( 2932 PWs) bands (ev): -6.7747 -6.7747 -4.0219 -4.0128 -4.0128 -4.0076 -2.6859 -2.6859 -0.3788 -0.3788 -0.3744 -0.3608 2.0808 2.0808 3.1467 3.1627 3.1627 3.2130 4.6211 4.6211 4.7188 4.7188 5.7241 5.7241 5.9609 5.9727 5.9777 5.9777 8.7547 8.7547 8.8346 8.8454 10.1321 10.1671 10.1866 10.1866 11.0116 11.0116 12.8059 12.8059 k = 0.2203 0.2203 0.2203 ( 2932 PWs) bands (ev): -6.7143 -6.7143 -4.0670 -4.0580 -4.0580 -4.0529 -2.7161 -2.7161 -0.3643 -0.3643 -0.3593 -0.3455 2.0125 2.0125 3.1708 3.1885 3.1885 3.2377 4.6397 4.6397 4.7052 4.7052 5.6519 5.6519 5.9906 6.0020 6.0036 6.0036 8.7427 8.7427 8.8232 8.8331 10.2038 10.2368 10.2586 10.2586 11.0008 11.0008 12.8663 12.8663 k = 0.2288 0.2288 0.2288 ( 2938 PWs) bands (ev): -6.6519 -6.6519 -4.1104 -4.1013 -4.1013 -4.0964 -2.7452 -2.7452 -0.3576 -0.3576 -0.3520 -0.3381 1.9361 1.9361 3.2056 3.2246 3.2246 3.2729 4.5847 4.5847 4.7357 4.7357 5.6226 5.6226 6.0209 6.0311 6.0311 6.0319 8.7322 8.7322 8.8131 8.8221 10.2758 10.3070 10.3309 10.3309 10.9882 10.9882 12.9273 12.9273 k = 0.2373 0.2373 0.2373 ( 2932 PWs) bands (ev): -6.5876 -6.5876 -4.1520 -4.1429 -4.1429 -4.1381 -2.7732 -2.7732 -0.3583 -0.3583 -0.3520 -0.3383 1.8526 1.8526 3.2510 3.2711 3.2711 3.3182 4.4859 4.4859 4.7818 4.7818 5.6349 5.6349 6.0515 6.0594 6.0594 6.0622 8.7234 8.7234 8.8046 8.8127 10.3478 10.3775 10.4033 10.4033 10.9740 10.9740 12.9894 12.9894 k = 0.2458 0.2458 0.2458 ( 2950 PWs) bands (ev): -6.5215 -6.5215 -4.1918 -4.1828 -4.1828 -4.1781 -2.7998 -2.7998 -0.3662 -0.3662 -0.3591 -0.3457 1.7629 1.7629 3.3064 3.3273 3.3273 3.3734 4.3626 4.3626 4.8313 4.8313 5.6810 5.6810 6.0823 6.0882 6.0882 6.0928 8.7166 8.7166 8.7977 8.8052 10.4197 10.4479 10.4758 10.4758 10.9583 10.9583 13.0528 13.0528 k = 0.2542 0.2542 0.2542 ( 2950 PWs) bands (ev): -6.4536 -6.4536 -4.2299 -4.2209 -4.2209 -4.2164 -2.8251 -2.8251 -0.3804 -0.3804 -0.3726 -0.3598 1.6680 1.6680 3.3715 3.3929 3.3929 3.4380 4.2246 4.2246 4.8825 4.8825 5.7521 5.7521 6.1131 6.1172 6.1172 6.1235 8.7121 8.7121 8.7929 8.7996 10.4910 10.5182 10.5478 10.5478 10.9414 10.9414 13.1177 13.1177 k = 0.2627 0.2627 0.2627 ( 2947 PWs) bands (ev): -6.3839 -6.3839 -4.2663 -4.2573 -4.2573 -4.2530 -2.8490 -2.8490 -0.4005 -0.4005 -0.3919 -0.3797 1.5685 1.5685 3.4456 3.4671 3.4671 3.5114 4.0787 4.0787 4.9348 4.9348 5.8413 5.8413 6.1437 6.1464 6.1464 6.1541 8.7098 8.7098 8.7902 8.7963 10.5615 10.5878 10.6192 10.6192 10.9233 10.9233 13.1842 13.1842 k = 0.2712 0.2712 0.2712 ( 2953 PWs) bands (ev): -6.3127 -6.3127 -4.3010 -4.2920 -4.2920 -4.2879 -2.8713 -2.8713 -0.4258 -0.4258 -0.4164 -0.4049 1.4650 1.4650 3.5280 3.5490 3.5490 3.5929 3.9295 3.9295 4.9879 4.9879 5.9435 5.9435 6.1740 6.1757 6.1757 6.1844 8.7101 8.7101 8.7898 8.7954 10.6306 10.6564 10.6892 10.6892 10.9044 10.9044 13.2522 13.2522 k = 0.2797 0.2797 0.2797 ( 2935 PWs) bands (ev): -6.2400 -6.2400 -4.3339 -4.3250 -4.3250 -4.3211 -2.8921 -2.8921 -0.4554 -0.4554 -0.4453 -0.4346 1.3581 1.3581 3.6181 3.6356 3.6356 3.6818 3.7823 3.7823 5.0418 5.0418 6.0546 6.0546 6.2039 6.2062 6.2062 6.2144 8.7130 8.7130 8.7919 8.7970 10.6979 10.7235 10.7571 10.7571 10.8851 10.8851 13.3216 13.3216 k = 0.2881 0.2881 0.2881 ( 2935 PWs) bands (ev): -6.1660 -6.1660 -4.3652 -4.3563 -4.3563 -4.3527 -2.9113 -2.9113 -0.4888 -0.4888 -0.4779 -0.4681 1.2481 1.2481 3.6208 3.6208 3.7149 3.7443 3.7443 3.7774 5.0962 5.0962 6.1662 6.1662 6.2331 6.2435 6.2435 6.2438 8.7186 8.7186 8.7966 8.8011 10.7625 10.7884 10.8191 10.8191 10.8686 10.8686 13.3919 13.3919 k = 0.2966 0.2966 0.2966 ( 2938 PWs) bands (ev): -6.0907 -6.0907 -4.3949 -4.3861 -4.3861 -4.3827 -2.9288 -2.9288 -0.5252 -0.5252 -0.5136 -0.5047 1.1355 1.1355 3.4785 3.4785 3.8178 3.8424 3.8424 3.8790 5.1509 5.1509 6.2385 6.2385 6.2615 6.2725 6.3258 6.3258 8.7269 8.7269 8.8037 8.8079 10.8236 10.8346 10.8346 10.8502 10.8946 10.8946 13.4608 13.4608 k = 0.3051 0.3051 0.3051 ( 2938 PWs) bands (ev): -6.0144 -6.0144 -4.4230 -4.4142 -4.4142 -4.4110 -2.9445 -2.9445 -0.5639 -0.5639 -0.5517 -0.5437 1.0206 1.0206 3.3362 3.3362 3.9261 3.9493 3.9493 3.9859 5.2059 5.2059 6.2724 6.2724 6.2891 6.3005 6.4509 6.4509 8.7380 8.7380 8.8135 8.8173 10.8153 10.8153 10.8802 10.9081 10.9506 10.9506 13.4935 13.4935 k = 0.3136 0.3136 0.3136 ( 2944 PWs) bands (ev): -5.9371 -5.9371 -4.4495 -4.4408 -4.4408 -4.4379 -2.9584 -2.9584 -0.6044 -0.6044 -0.5916 -0.5844 0.9036 0.9036 3.1977 3.1977 4.0391 4.0612 4.0612 4.0973 5.2608 5.2608 6.2995 6.2995 6.3158 6.3276 6.5860 6.5860 8.7517 8.7517 8.8259 8.8295 10.7931 10.7931 10.9310 10.9607 11.0035 11.0035 13.4399 13.4399 k = 0.3220 0.3220 0.3220 ( 2947 PWs) bands (ev): -5.8592 -5.8592 -4.4744 -4.4658 -4.4658 -4.4632 -2.9704 -2.9704 -0.6462 -0.6462 -0.6328 -0.6264 0.7849 0.7849 3.0641 3.0641 4.1560 4.1771 4.1771 4.2126 5.3156 5.3156 6.3244 6.3244 6.3414 6.3537 6.7256 6.7256 8.7681 8.7681 8.8408 8.8442 10.7699 10.7699 10.9746 11.0069 11.0500 11.0500 13.3678 13.3678 k = 0.3305 0.3305 0.3305 ( 2947 PWs) bands (ev): -5.7808 -5.7808 -4.4978 -4.4894 -4.4894 -4.4869 -2.9803 -2.9803 -0.6886 -0.6886 -0.6748 -0.6691 0.6647 0.6647 2.9357 2.9357 4.2763 4.2961 4.2961 4.3311 5.3700 5.3700 6.3480 6.3480 6.3661 6.3790 6.8683 6.8683 8.7870 8.7870 8.8581 8.8614 10.7461 10.7461 11.0094 11.0450 11.0881 11.0881 13.2901 13.2901 k = 0.3390 0.3390 0.3390 ( 2947 PWs) bands (ev): -5.7021 -5.7021 -4.5198 -4.5114 -4.5114 -4.5093 -2.9882 -2.9882 -0.7313 -0.7313 -0.7170 -0.7121 0.5433 0.5433 2.8131 2.8131 4.3991 4.4176 4.4176 4.4520 5.4239 5.4239 6.3705 6.3705 6.3897 6.4033 7.0132 7.0132 8.8081 8.8081 8.8776 8.8809 10.7217 10.7217 11.0335 11.0733 11.1158 11.1158 13.2124 13.2124 k = 0.3475 0.3475 0.3475 ( 2947 PWs) bands (ev): -5.6235 -5.6235 -4.5403 -4.5321 -4.5321 -4.5302 -2.9938 -2.9938 -0.7738 -0.7738 -0.7591 -0.7548 0.4211 0.4211 2.6965 2.6965 4.5239 4.5409 4.5409 4.5749 5.4771 5.4771 6.3922 6.3922 6.4124 6.4267 7.1595 7.1595 8.8313 8.8313 8.8992 8.9026 10.6967 10.6967 11.0453 11.0899 11.1312 11.1312 13.1393 13.1393 k = 0.3559 0.3559 0.3559 ( 2956 PWs) bands (ev): -5.5452 -5.5452 -4.5594 -4.5513 -4.5513 -4.5497 -2.9972 -2.9972 -0.8158 -0.8158 -0.8007 -0.7970 0.2983 0.2983 2.5861 2.5861 4.6500 4.6652 4.6652 4.6988 5.5294 5.5294 6.4130 6.4130 6.4341 6.4493 7.3066 7.3066 8.8563 8.8563 8.9225 8.9262 10.6712 10.6712 11.0433 11.0933 11.1326 11.1326 13.0742 13.0742 k = 0.3644 0.3644 0.3644 ( 2962 PWs) bands (ev): -5.4676 -5.4676 -4.5771 -4.5692 -4.5692 -4.5679 -2.9982 -2.9982 -0.8568 -0.8568 -0.8414 -0.8383 0.1754 0.1754 2.4821 2.4821 4.7766 4.7898 4.7898 4.8232 5.5805 5.5805 6.4333 6.4333 6.4551 6.4712 7.4539 7.4539 8.8827 8.8827 8.9472 8.9513 10.6451 10.6451 11.0266 11.0822 11.1189 11.1189 13.0197 13.0197 k = 0.3729 0.3729 0.3729 ( 2956 PWs) bands (ev): -5.3911 -5.3911 -4.5935 -4.5857 -4.5857 -4.5847 -2.9967 -2.9967 -0.8967 -0.8967 -0.8810 -0.8783 0.0528 0.0528 2.3846 2.3846 4.9031 4.9139 4.9139 4.9472 5.6303 5.6303 6.4533 6.4533 6.4754 6.4926 7.6009 7.6009 8.9101 8.9101 8.9729 8.9775 10.6184 10.6184 10.9951 11.0561 11.0897 11.0897 12.9772 12.9772 k = 0.3814 0.3814 0.3814 ( 2947 PWs) bands (ev): -5.3160 -5.3160 -4.6086 -4.6010 -4.6010 -4.6003 -2.9927 -2.9927 -0.9351 -0.9351 -0.9191 -0.9169 -0.0691 -0.0691 2.2936 2.2936 5.0286 5.0366 5.0366 5.0700 5.6784 5.6784 6.4732 6.4732 6.4952 6.5136 7.7469 7.7469 8.9380 8.9380 8.9992 9.0045 10.5909 10.5909 10.9495 11.0154 11.0457 11.0457 12.9464 12.9464 k = 0.3898 0.3898 0.3898 ( 2947 PWs) bands (ev): -5.2429 -5.2429 -4.6224 -4.6150 -4.6150 -4.6146 -2.9859 -2.9859 -0.9718 -0.9718 -0.9556 -0.9537 -0.1896 -0.1896 2.2091 2.2091 5.1521 5.1568 5.1568 5.1906 5.7248 5.7248 6.4934 6.4934 6.5149 6.5345 7.8913 7.8913 8.9659 8.9659 9.0257 9.0316 10.5626 10.5626 10.8915 10.9613 10.9887 10.9887 12.9262 12.9262 k = 0.3983 0.3983 0.3983 ( 2947 PWs) bands (ev): -5.1722 -5.1722 -4.6350 -4.6278 -4.6278 -4.6277 -2.9765 -2.9765 -1.0066 -1.0066 -0.9901 -0.9886 -0.3082 -0.3082 2.1311 2.1311 5.2728 5.2736 5.2736 5.3080 5.7691 5.7691 6.5143 6.5143 6.5348 6.5556 8.0333 8.0333 8.9932 8.9932 9.0517 9.0584 10.5333 10.5333 10.8234 10.8961 10.9209 10.9209 12.9091 12.9146 k = 0.4068 0.4068 0.4068 ( 2941 PWs) bands (ev): -5.1045 -5.1045 -4.6464 -4.6397 -4.6394 -4.6394 -2.9644 -2.9644 -1.0393 -1.0393 -1.0226 -1.0214 -0.4241 -0.4241 2.0596 2.0596 5.3857 5.3857 5.3894 5.4211 5.8112 5.8112 6.5362 6.5362 6.5551 6.5773 8.1723 8.1723 9.0194 9.0194 9.0766 9.0842 10.5030 10.5030 10.7481 10.8223 10.8455 10.8455 12.8980 12.9092 k = 0.4153 0.4153 0.4153 ( 2956 PWs) bands (ev): -5.0402 -5.0402 -4.6566 -4.6505 -4.6499 -4.6499 -2.9496 -2.9496 -1.0696 -1.0696 -1.0528 -1.0518 -0.5366 -0.5366 1.9946 1.9946 5.4917 5.4917 5.5006 5.5286 5.8507 5.8507 6.5596 6.5596 6.5762 6.5998 8.3072 8.3072 9.0438 9.0438 9.1000 9.1084 10.4715 10.4715 10.6685 10.7428 10.7656 10.7656 12.8919 12.9073 k = 0.4237 0.4237 0.4237 ( 2956 PWs) bands (ev): -4.9801 -4.9801 -4.6658 -4.6602 -4.6592 -4.6592 -2.9325 -2.9325 -1.0976 -1.0976 -1.0806 -1.0798 -0.6448 -0.6448 1.9360 1.9360 5.5901 5.5901 5.6052 5.6292 5.8877 5.8877 6.5850 6.5850 6.5987 6.6234 8.4373 8.4373 9.0657 9.0657 9.1210 9.1302 10.4387 10.4387 10.5877 10.6608 10.6843 10.6843 12.8888 12.9070 k = 0.4322 0.4322 0.4322 ( 2950 PWs) bands (ev): -4.9245 -4.9245 -4.6738 -4.6688 -4.6675 -4.6675 -2.9131 -2.9131 -1.1229 -1.1229 -1.1058 -1.1052 -0.7477 -0.7477 1.8838 1.8838 5.6796 5.6796 5.7016 5.7215 5.9218 5.9218 6.6124 6.6124 6.6227 6.6483 8.5613 8.5613 9.0848 9.0848 9.1394 9.1490 10.4047 10.4047 10.5085 10.5791 10.6046 10.6046 12.8873 12.9067 k = 0.4407 0.4407 0.4407 ( 2944 PWs) bands (ev): -4.8740 -4.8740 -4.6808 -4.6764 -4.6747 -4.6747 -2.8921 -2.8921 -1.1456 -1.1456 -1.1283 -1.1279 -0.8441 -0.8441 1.8378 1.8378 5.7588 5.7588 5.7884 5.8042 5.9530 5.9530 6.6419 6.6419 6.6485 6.6744 8.6778 8.6778 9.1006 9.1006 9.1544 9.1642 10.3695 10.3695 10.4337 10.5002 10.5296 10.5296 12.8862 12.9054 k = 0.4492 0.4492 0.4492 ( 2944 PWs) bands (ev): -4.8292 -4.8292 -4.6867 -4.6829 -4.6809 -4.6809 -2.8702 -2.8702 -1.1656 -1.1656 -1.1480 -1.1477 -0.9326 -0.9326 1.7981 1.7981 5.8265 5.8265 5.8643 5.8763 5.9811 5.9811 6.6729 6.6729 6.6758 6.7013 8.7853 8.7853 9.1131 9.1131 9.1659 9.1756 10.3334 10.3334 10.3658 10.4267 10.4616 10.4616 12.8850 12.9029 k = 0.4576 0.4576 0.4576 ( 2956 PWs) bands (ev): -4.7906 -4.7906 -4.6917 -4.6885 -4.6861 -4.6861 -2.8483 -2.8483 -1.1827 -1.1827 -1.1648 -1.1646 -1.0118 -1.0118 1.7646 1.7646 5.8822 5.8822 5.9284 5.9370 6.0059 6.0059 6.7039 6.7044 6.7044 6.7280 8.8813 8.8813 9.1229 9.1229 9.1739 9.1829 10.2970 10.2970 10.3068 10.3606 10.4028 10.4028 12.8836 12.8993 k = 0.4661 0.4661 0.4661 ( 2956 PWs) bands (ev): -4.7584 -4.7584 -4.6956 -4.6930 -4.6903 -4.6903 -2.8276 -2.8276 -1.1970 -1.1970 -1.1787 -1.1786 -1.0798 -1.0798 1.7373 1.7373 5.9257 5.9257 5.9802 5.9860 6.0275 6.0275 6.7317 6.7346 6.7346 6.7531 8.9626 8.9626 9.1317 9.1317 9.1788 9.1866 10.2585 10.2620 10.2620 10.3035 10.3544 10.3544 12.8822 12.8951 k = 0.4746 0.4746 0.4746 ( 2956 PWs) bands (ev): -4.7331 -4.7331 -4.6986 -4.6967 -4.6935 -4.6935 -2.8094 -2.8094 -1.2087 -1.2087 -1.1896 -1.1895 -1.1347 -1.1347 1.7161 1.7161 5.9579 5.9579 6.0198 6.0234 6.0452 6.0452 6.7573 6.7615 6.7615 6.7747 9.0242 9.0242 9.1427 9.1427 9.1813 9.1874 10.2218 10.2309 10.2309 10.2568 10.3165 10.3165 12.8813 12.8910 k = 0.4831 0.4831 0.4831 ( 2962 PWs) bands (ev): -4.7150 -4.7150 -4.7006 -4.6993 -4.6956 -4.6956 -2.7950 -2.7950 -1.2181 -1.2181 -1.1974 -1.1973 -1.1744 -1.1744 1.7009 1.7009 5.9795 5.9795 6.0476 6.0496 6.0586 6.0586 6.7786 6.7827 6.7827 6.7909 9.0613 9.0613 9.1592 9.1592 9.1822 9.1865 10.1973 10.2063 10.2063 10.2213 10.2892 10.2892 12.8811 12.8875 k = 0.4915 0.4915 0.4915 ( 2980 PWs) bands (ev): -4.7047 -4.7047 -4.7017 -4.7011 -4.6964 -4.6964 -2.7859 -2.7859 -1.2258 -1.2258 -1.2021 -1.2020 -1.1970 -1.1970 1.6918 1.6918 5.9920 5.9920 6.0641 6.0650 6.0669 6.0669 6.7936 6.7963 6.7963 6.8000 9.0772 9.0772 9.1764 9.1764 9.1827 9.1849 10.1851 10.1906 10.1906 10.1973 10.2726 10.2726 12.8820 12.8851 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -4.7019 -4.7019 -4.7019 -4.7019 -4.6960 -4.6960 -2.7827 -2.7827 -1.2294 -1.2294 -1.2036 -1.2036 -1.2036 -1.2036 1.6888 1.6888 5.9959 5.9959 6.0697 6.0697 6.0697 6.0697 6.8009 6.8009 6.8009 6.8009 9.0812 9.0812 9.1835 9.1835 9.1835 9.1835 10.1851 10.1851 10.1851 10.1851 10.2670 10.2670 12.8842 12.8842 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -4.7019 -4.7019 -4.7019 -4.7019 -4.6960 -4.6960 -2.7827 -2.7827 -1.2294 -1.2294 -1.2036 -1.2036 -1.2036 -1.2036 1.6888 1.6888 5.9959 5.9959 6.0697 6.0697 6.0697 6.0697 6.8009 6.8009 6.8009 6.8009 9.0812 9.0812 9.1835 9.1835 9.1835 9.1835 10.1851 10.1851 10.1851 10.1851 10.2670 10.2670 12.8842 12.8842 k = 0.4898 0.5000 0.4898 ( 2984 PWs) bands (ev): -4.7042 -4.7040 -4.7022 -4.7016 -4.6964 -4.6964 -2.7858 -2.7858 -1.2259 -1.2258 -1.2018 -1.2017 -1.1977 -1.1976 1.6917 1.6917 5.9920 5.9921 6.0641 6.0649 6.0671 6.0673 6.7926 6.7962 6.7970 6.8010 9.0774 9.0775 9.1765 9.1772 9.1824 9.1844 10.1848 10.1893 10.1917 10.1969 10.2724 10.2725 12.8819 12.8845 k = 0.4796 0.5000 0.4796 ( 2968 PWs) bands (ev): -4.7120 -4.7115 -4.7046 -4.7040 -4.6945 -4.6940 -2.7947 -2.7947 -1.2184 -1.2180 -1.1953 -1.1950 -1.1784 -1.1777 1.7005 1.7005 5.9795 5.9803 6.0480 6.0495 6.0599 6.0599 6.7726 6.7794 6.7882 6.7964 9.0636 9.0642 9.1573 9.1591 9.1823 9.1862 10.1946 10.2055 10.2070 10.2206 10.2882 10.2893 12.8800 12.8871 k = 0.4694 0.5000 0.4694 ( 2952 PWs) bands (ev): -4.7255 -4.7248 -4.7100 -4.7094 -4.6891 -4.6881 -2.8088 -2.8088 -1.2109 -1.2104 -1.1825 -1.1815 -1.1441 -1.1427 1.7151 1.7151 5.9569 5.9594 6.0215 6.0238 6.0479 6.0488 6.7430 6.7522 6.7751 6.7873 9.0352 9.0372 9.1288 9.1327 9.1848 9.1901 10.2138 10.2302 10.2333 10.2551 10.3144 10.3179 12.8780 12.8892 k = 0.4592 0.5000 0.4592 ( 2948 PWs) bands (ev): -4.7445 -4.7435 -4.7177 -4.7171 -4.6809 -4.6795 -2.8270 -2.8269 -1.2039 -1.2035 -1.1628 -1.1610 -1.0958 -1.0939 1.7356 1.7356 5.9218 5.9276 5.9856 5.9881 6.0323 6.0348 6.7066 6.7173 6.7577 6.7738 8.9901 8.9945 9.0941 9.1011 9.1894 9.1957 10.2421 10.2601 10.2713 10.2991 10.3505 10.3579 12.8752 12.8902 k = 0.4490 0.5000 0.4490 ( 2948 PWs) bands (ev): -4.7685 -4.7672 -4.7278 -4.7271 -4.6702 -4.6684 -2.8481 -2.8479 -1.1967 -1.1963 -1.1369 -1.1345 -1.0353 -1.0328 1.7619 1.7620 5.8719 5.8823 5.9420 5.9442 6.0135 6.0181 6.6665 6.6778 6.7362 6.7560 8.9303 8.9372 9.0547 9.0653 9.1936 9.2004 10.2786 10.2960 10.3186 10.3523 10.3963 10.4083 12.8713 12.8899 k = 0.4388 0.5000 0.4388 ( 2948 PWs) bands (ev): -4.7970 -4.7955 -4.7403 -4.7394 -4.6571 -4.6549 -2.8708 -2.8705 -1.1885 -1.1882 -1.1057 -1.1027 -0.9638 -0.9610 1.7940 1.7943 5.8055 5.8213 5.8924 5.8938 5.9920 5.9987 6.6256 6.6366 6.7107 6.7341 8.8591 8.8685 9.0109 9.0251 9.1949 9.2015 10.3215 10.3370 10.3748 10.4145 10.4509 10.4671 12.8656 12.8877 k = 0.4286 0.5000 0.4286 ( 2944 PWs) bands (ev): -4.8297 -4.8280 -4.7551 -4.7542 -4.6415 -4.6389 -2.8939 -2.8934 -1.1793 -1.1790 -1.0697 -1.0662 -0.8829 -0.8797 1.8320 1.8324 5.7231 5.7440 5.8372 5.8380 5.9678 5.9766 6.5859 6.5959 6.6815 6.7084 8.7794 8.7910 8.9627 8.9806 9.1912 9.1971 10.3692 10.3823 10.4399 10.4852 10.5134 10.5326 12.8578 12.8833 k = 0.4184 0.5000 0.4184 ( 2944 PWs) bands (ev): -4.8662 -4.8642 -4.7724 -4.7714 -4.6235 -4.6205 -2.9162 -2.9157 -1.1691 -1.1687 -1.0294 -1.0256 -0.7935 -0.7901 1.8758 1.8764 5.6264 5.6521 5.7764 5.7767 5.9407 5.9516 6.5483 6.5569 6.6488 6.6790 8.6933 8.7068 8.9104 8.9319 9.1816 9.1863 10.4200 10.4314 10.5129 10.5632 10.5829 10.6035 12.8475 12.8761 k = 0.4082 0.5000 0.4082 ( 2950 PWs) bands (ev): -4.9060 -4.9038 -4.7922 -4.7912 -4.6031 -4.5998 -2.9369 -2.9362 -1.1577 -1.1573 -0.9853 -0.9812 -0.6966 -0.6931 1.9254 1.9263 5.5177 5.5478 5.7097 5.7099 5.9107 5.9235 6.5132 6.5204 6.6128 6.6461 8.6027 8.6174 8.8543 8.8793 9.1658 9.1689 10.4732 10.4836 10.5917 10.6462 10.6590 10.6797 12.8347 12.8663 k = 0.3980 0.5000 0.3980 ( 2958 PWs) bands (ev): -4.9487 -4.9463 -4.8145 -4.8134 -4.5803 -4.5766 -2.9552 -2.9544 -1.1453 -1.1448 -0.9381 -0.9337 -0.5933 -0.5896 1.9809 1.9821 5.3990 5.4330 5.6370 5.6380 5.8777 5.8924 6.4805 6.4863 6.5738 6.6101 8.5086 8.5243 8.7947 8.8232 9.1438 9.1449 10.5283 10.5383 10.6738 10.7306 10.7414 10.7622 12.8197 12.8539 k = 0.3878 0.5000 0.3878 ( 2954 PWs) bands (ev): -4.9938 -4.9912 -4.8392 -4.8380 -4.5551 -4.5510 -2.9704 -2.9695 -1.1319 -1.1314 -0.8880 -0.8835 -0.4840 -0.4803 2.0420 2.0436 5.2725 5.3099 5.5591 5.5611 5.8416 5.8582 6.4498 6.4542 6.5322 6.5713 8.4122 8.4284 8.7319 8.7637 9.1151 9.1160 10.5847 10.5948 10.7570 10.8135 10.8297 10.8515 12.8031 12.8397 k = 0.3776 0.5000 0.3776 ( 2954 PWs) bands (ev): -5.0409 -5.0382 -4.8663 -4.8651 -4.5275 -4.5230 -2.9821 -2.9811 -1.1176 -1.1170 -0.8356 -0.8311 -0.3695 -0.3658 2.1089 2.1110 5.1400 5.1805 5.4763 5.4795 5.8025 5.8208 6.4206 6.4238 6.4881 6.5299 8.3144 8.3305 8.6663 8.7013 9.0801 9.0830 10.6419 10.6525 10.8400 10.8947 10.9224 10.9456 12.7855 12.8242 k = 0.3673 0.5000 0.3673 ( 2950 PWs) bands (ev): -5.0897 -5.0869 -4.8956 -4.8943 -4.4975 -4.4927 -2.9901 -2.9890 -1.1026 -1.1018 -0.7814 -0.7769 -0.2503 -0.2467 2.1813 2.1840 5.0031 5.0462 5.3892 5.3937 5.7603 5.7803 6.3923 6.3945 6.4419 6.4864 8.2158 8.2315 8.5981 8.6362 9.0404 9.0454 10.6995 10.7108 10.9225 10.9751 11.0178 11.0417 12.7678 12.8085 k = 0.3571 0.5000 0.3571 ( 2956 PWs) bands (ev): -5.1398 -5.1368 -4.9269 -4.9257 -4.4651 -4.4599 -2.9940 -2.9929 -1.0869 -1.0860 -0.7258 -0.7214 -0.1269 -0.1235 2.2593 2.2626 4.8630 4.9085 5.2982 5.3042 5.7150 5.7367 6.3644 6.3658 6.3942 6.4409 8.1170 8.1319 8.5276 8.5688 8.9969 9.0038 10.7568 10.7689 11.0044 11.0547 11.1139 11.1377 12.7511 12.7934 k = 0.3469 0.5000 0.3469 ( 2948 PWs) bands (ev): -5.1908 -5.1877 -4.9602 -4.9589 -4.4304 -4.4249 -2.9938 -2.9926 -1.0707 -1.0696 -0.6691 -0.6649 0.0003 0.0036 2.3426 2.3467 4.7209 4.7685 5.2038 5.2116 5.6666 5.6900 6.3335 6.3372 6.3484 6.3943 8.0185 8.0323 8.4552 8.4993 8.9501 8.9586 10.8134 10.8263 11.0853 11.1334 11.2092 11.2323 12.7363 12.7799 k = 0.3367 0.5000 0.3367 ( 2956 PWs) bands (ev): -5.2425 -5.2393 -4.9951 -4.9939 -4.3933 -4.3875 -2.9895 -2.9882 -1.0541 -1.0529 -0.6117 -0.6078 0.1310 0.1340 2.4312 2.4361 4.5778 4.6273 5.1065 5.1161 5.6152 5.6401 6.2878 6.3070 6.3160 6.3480 7.9208 7.9332 8.3812 8.4280 8.9005 8.9106 10.8685 10.8822 11.1648 11.2107 11.3025 11.3244 12.7243 12.7690 k = 0.3265 0.5000 0.3265 ( 2952 PWs) bands (ev): -5.2945 -5.2912 -5.0315 -5.0303 -4.3539 -4.3478 -2.9810 -2.9797 -1.0374 -1.0360 -0.5539 -0.5505 0.2648 0.2674 2.5248 2.5307 4.4346 4.4859 5.0069 5.0185 5.5608 5.5873 6.2354 6.2712 6.2892 6.3061 7.8241 7.8348 8.3060 8.3554 8.8487 8.8601 10.9217 10.9362 11.2423 11.2858 11.3928 11.4132 12.7161 12.7617 k = 0.3163 0.5000 0.3163 ( 2956 PWs) bands (ev): -5.3466 -5.3432 -5.0691 -5.0679 -4.3122 -4.3057 -2.9684 -2.9672 -1.0206 -1.0190 -0.4961 -0.4932 0.4015 0.4036 2.6233 2.6303 4.2921 4.3449 4.9055 4.9192 5.5035 5.5315 6.1811 6.2262 6.2634 6.2724 7.7287 7.7376 8.2298 8.2818 8.7952 8.8077 10.9724 10.9874 11.3172 11.3580 11.4793 11.4980 12.7127 12.7587 k = 0.3061 0.5000 0.3061 ( 2948 PWs) bands (ev): -5.3985 -5.3951 -5.1076 -5.1065 -4.2682 -4.2614 -2.9519 -2.9508 -1.0041 -1.0022 -0.4385 -0.4362 0.5406 0.5423 2.7264 2.7346 4.1509 4.2051 4.8029 4.8188 5.4433 5.4728 6.1254 6.1752 6.2379 6.2437 7.6349 7.6417 8.1532 8.2077 8.7404 8.7539 11.0201 11.0355 11.3888 11.4268 11.5613 11.5782 12.7146 12.7609 k = 0.2959 0.5000 0.2959 ( 2940 PWs) bands (ev): -5.4500 -5.4466 -5.1469 -5.1458 -4.2219 -4.2148 -2.9317 -2.9305 -0.9881 -0.9860 -0.3815 -0.3798 0.6819 0.6830 2.8339 2.8434 4.0117 4.0672 4.6996 4.7177 5.3804 5.4113 6.0685 6.1213 6.2126 6.2169 7.5428 7.5475 8.0764 8.1335 8.6847 8.6989 11.0641 11.0798 11.4559 11.4909 11.6385 11.6533 12.7228 12.7688 k = 0.2857 0.5000 0.2857 ( 2936 PWs) bands (ev): -5.5010 -5.4976 -5.1866 -5.1855 -4.1733 -4.1660 -2.9078 -2.9068 -0.9728 -0.9704 -0.3252 -0.3244 0.8251 0.8256 2.9454 2.9564 3.8752 3.9318 4.5962 4.6165 5.3148 5.3470 6.0107 6.0657 6.1876 6.1910 7.4525 7.4550 8.0000 8.0597 8.6285 8.6433 11.1041 11.1199 11.5176 11.5497 11.7104 11.7230 12.7376 12.7830 k = 0.2755 0.5000 0.2755 ( 2938 PWs) bands (ev): -5.5513 -5.5479 -5.2266 -5.2255 -4.1226 -4.1149 -2.8805 -2.8796 -0.9586 -0.9559 -0.2700 -0.2700 0.9696 0.9700 3.0606 3.0732 3.7420 3.7995 4.4933 4.5159 5.2466 5.2802 5.9520 6.0089 6.1628 6.1657 7.3641 7.3643 7.9245 7.9867 8.5721 8.5874 11.1396 11.1554 11.5727 11.6019 11.7770 11.7872 12.7594 12.8037 k = 0.2653 0.5000 0.2653 ( 2936 PWs) bands (ev): -5.6007 -5.5973 -5.2665 -5.2655 -4.0696 -4.0616 -2.8500 -2.8491 -0.9458 -0.9428 -0.2171 -0.2160 1.1149 1.1161 3.1790 3.1932 3.6128 3.6709 4.3916 4.4163 5.1760 5.2108 5.8924 5.9510 6.1383 6.1408 7.2757 7.2777 7.8502 7.9151 8.5159 8.5315 11.1702 11.1858 11.6202 11.6465 11.8382 11.8459 12.7883 12.8310 k = 0.2551 0.5000 0.2551 ( 2936 PWs) bands (ev): -5.6490 -5.6456 -5.3063 -5.3053 -4.0144 -4.0062 -2.8164 -2.8157 -0.9347 -0.9315 -0.1658 -0.1637 1.2611 1.2632 3.2998 3.3146 3.4895 3.5470 4.2920 4.3185 5.1031 5.1391 5.8320 5.8922 6.1140 6.1163 7.1892 7.1933 7.7776 7.8454 8.4602 8.4759 11.1956 11.2109 11.6587 11.6824 11.8944 11.8995 12.8242 12.8648 k = 0.2449 0.5000 0.2449 ( 2932 PWs) bands (ev): -5.6961 -5.6928 -5.3456 -5.3447 -3.9570 -3.9486 -2.7800 -2.7794 -0.9257 -0.9222 -0.1165 -0.1133 1.4078 1.4109 3.3578 3.4083 3.4420 3.4520 4.1952 4.2232 5.0281 5.0652 5.7710 5.8325 6.0902 6.0923 7.1049 7.1111 7.7074 7.7781 8.4053 8.4210 11.2154 11.2303 11.6871 11.7087 11.9461 11.9485 12.8667 12.9045 k = 0.2347 0.5000 0.2347 ( 2932 PWs) bands (ev): -5.7420 -5.7387 -5.3844 -5.3835 -3.8976 -3.8890 -2.7410 -2.7405 -0.9193 -0.9155 -0.0694 -0.0650 1.5545 1.5588 3.2480 3.3104 3.5497 3.5747 4.1028 4.1313 4.9511 4.9893 5.7092 5.7720 6.0667 6.0688 7.0229 7.0310 7.6399 7.7138 8.3514 8.3670 11.2293 11.2439 11.7044 11.7243 11.9934 11.9936 12.9152 12.9494 k = 0.2245 0.5000 0.2245 ( 2934 PWs) bands (ev): -5.7865 -5.7833 -5.4224 -5.4216 -3.8360 -3.8272 -2.6996 -2.6992 -0.9159 -0.9118 -0.0248 -0.0191 1.7010 1.7064 3.1396 3.2025 3.6709 3.7025 4.0183 4.0444 4.8723 4.9116 5.6469 5.7108 6.0437 6.0458 6.9432 6.9530 7.5758 7.6530 8.2986 8.3142 11.2371 11.2513 11.7099 11.7287 12.0351 12.0377 12.9688 12.9980 k = 0.2143 0.5000 0.2143 ( 2926 PWs) bands (ev): -5.8295 -5.8264 -5.4595 -5.4588 -3.7724 -3.7635 -2.6559 -2.6557 -0.9158 -0.9116 0.0169 0.0239 1.8465 1.8533 3.0373 3.1005 3.7747 3.8244 3.9572 3.9695 4.7921 4.8323 5.5841 5.6489 6.0213 6.0234 6.8660 6.8773 7.5154 7.5963 8.2474 8.2628 11.2386 11.2525 11.7033 11.7216 12.0742 12.0791 13.0267 13.0478 k = 0.2041 0.5000 0.2041 ( 2930 PWs) bands (ev): -5.8709 -5.8679 -5.4957 -5.4949 -3.7069 -3.6977 -2.6102 -2.6102 -0.9196 -0.9151 0.0555 0.0637 1.9904 1.9987 2.9418 3.0054 3.7905 3.8555 3.9900 3.9913 4.7106 4.7517 5.5210 5.5866 5.9995 6.0016 6.7914 6.8038 7.4594 7.5442 8.1977 8.2129 11.2336 11.2471 11.6845 11.7030 12.1116 12.1184 13.0875 13.0912 k = 0.1939 0.5000 0.1939 ( 2934 PWs) bands (ev): -5.9107 -5.9078 -5.5306 -5.5299 -3.6394 -3.6301 -2.5630 -2.5628 -0.9276 -0.9231 0.0905 0.1001 2.1321 2.1420 2.8538 2.9176 3.7350 3.7928 4.1000 4.1125 4.6282 4.6700 5.4578 5.5239 5.9783 5.9805 6.7194 6.7327 7.4083 7.4973 8.1499 8.1648 11.2218 11.2352 11.6540 11.6734 12.1477 12.1560 13.1137 13.1469 k = 0.1837 0.5000 0.1837 ( 2940 PWs) bands (ev): -5.9488 -5.9459 -5.5643 -5.5637 -3.5700 -3.5606 -2.5142 -2.5139 -0.9402 -0.9357 0.1217 0.1326 2.2706 2.2821 2.7739 2.8377 3.6722 3.7285 4.2231 4.2408 4.5456 4.5881 5.3949 5.4611 5.9578 5.9602 6.6501 6.6639 7.3627 7.4561 8.1040 8.1186 11.2030 11.2164 11.6127 11.6334 12.1830 12.1926 13.1126 13.1772 k = 0.1735 0.5000 0.1735 ( 2934 PWs) bands (ev): -5.9851 -5.9823 -5.5967 -5.5961 -3.4987 -3.4892 -2.4642 -2.4636 -0.9578 -0.9533 0.1488 0.1609 2.4047 2.4179 2.7024 2.7660 3.6140 3.6707 4.3440 4.3650 4.4665 4.5093 5.3327 5.3986 5.9381 5.9407 6.5836 6.5976 7.3232 7.4212 8.0601 8.0744 11.1772 11.1906 11.5615 11.5840 12.2178 12.2284 13.0935 13.1628 k = 0.1633 0.5000 0.1633 ( 2926 PWs) bands (ev): -6.0196 -6.0169 -5.6276 -5.6270 -3.4258 -3.4162 -2.4132 -2.4124 -0.9807 -0.9764 0.1715 0.1847 2.5326 2.5468 2.6410 2.7034 3.5640 3.6214 4.3654 4.4052 4.4857 4.5116 5.2719 5.3369 5.9191 5.9220 6.5198 6.5336 7.2904 7.3931 8.0184 8.0324 11.1441 11.1577 11.5016 11.5262 12.2523 12.2636 13.0609 13.1297 k = 0.1531 0.5000 0.1531 ( 2934 PWs) bands (ev): -6.0521 -6.0497 -5.6569 -5.6564 -3.3511 -3.3415 -2.3614 -2.3605 -1.0091 -1.0050 0.1897 0.2038 2.5816 2.6344 2.6677 2.6750 3.5242 3.5823 4.2861 4.3288 4.6028 4.6261 5.2135 5.2765 5.9011 5.9042 6.4588 6.4718 7.2650 7.3724 7.9789 7.9927 11.1037 11.1177 11.4341 11.4611 12.2865 12.2983 13.0187 13.0854 k = 0.1429 0.5000 0.1429 ( 2934 PWs) bands (ev): -6.0828 -6.0804 -5.6847 -5.6842 -3.2749 -3.2653 -2.3094 -2.3083 -1.0430 -1.0392 0.2031 0.2181 2.5378 2.5993 2.7678 2.7870 3.4966 3.5548 4.2030 4.2462 4.7202 4.7409 5.1592 5.2183 5.8839 5.8874 6.4006 6.4124 7.2478 7.3594 7.9418 7.9554 11.0563 11.0708 11.3604 11.3898 12.3206 12.3326 12.9702 13.0340 k = 0.1327 0.5000 0.1327 ( 2926 PWs) bands (ev): -6.1115 -6.1093 -5.7108 -5.7103 -3.1972 -3.1876 -2.2573 -2.2560 -1.0824 -1.0791 0.2118 0.2274 2.5016 2.5624 2.8655 2.8880 3.4832 3.5404 4.1199 4.1632 4.8330 4.8465 5.1127 5.1633 5.8677 5.8715 6.3449 6.3550 7.2393 7.3548 7.9072 7.9205 11.0023 11.0172 11.2816 11.3133 12.3543 12.3664 12.9178 12.9781 k = 0.1224 0.5000 0.1224 ( 2926 PWs) bands (ev): -6.1382 -6.1361 -5.7351 -5.7347 -3.1183 -3.1087 -2.2055 -2.2041 -1.1273 -1.1246 0.2159 0.2318 2.4738 2.5335 2.9483 2.9747 3.4853 3.5401 4.0378 4.0810 4.9302 4.9393 5.0862 5.1134 5.8525 5.8568 6.2918 6.2995 7.2403 7.3587 7.8750 7.8882 10.9423 10.9576 11.1987 11.2327 12.3876 12.3995 12.8637 12.9199 k = 0.1122 0.5000 0.1122 ( 2922 PWs) bands (ev): -6.1628 -6.1609 -5.7577 -5.7573 -3.0381 -3.0286 -2.1546 -2.1531 -1.1774 -1.1753 0.2156 0.2317 2.4542 2.5124 3.0148 3.0455 3.5025 3.5532 3.9572 3.9999 4.9587 5.0297 5.0782 5.1135 5.8383 5.8431 6.2409 6.2456 7.2510 7.3711 7.8453 7.8584 10.8775 10.8931 11.1128 11.1489 12.4202 12.4318 12.8099 12.8615 k = 0.1020 0.5000 0.1020 ( 2922 PWs) bands (ev): -6.1854 -6.1837 -5.7784 -5.7781 -2.9569 -2.9476 -2.1050 -2.1033 -1.2324 -1.2309 0.2114 0.2273 2.4425 2.4988 3.0664 3.1015 3.5312 3.5763 3.8787 3.9207 4.9451 5.0220 5.1406 5.1822 5.8251 5.8306 6.1920 6.1932 7.2715 7.3919 7.8183 7.8314 10.8091 10.8249 11.0249 11.0627 12.4518 12.4629 12.7580 12.8046 k = 0.0918 0.5000 0.0918 ( 2922 PWs) bands (ev): -6.2059 -6.2043 -5.7973 -5.7970 -2.8751 -2.8659 -2.0572 -2.0554 -1.2917 -1.2910 0.2039 0.2192 2.4379 2.4919 3.1073 3.1461 3.5653 3.6035 3.8029 3.8438 4.9279 4.9936 5.2241 5.2551 5.8130 5.8192 6.1419 6.1448 7.3015 7.4203 7.7940 7.8071 10.7389 10.7545 10.9364 10.9752 12.4822 12.4925 12.7093 12.7507 k = 0.0816 0.5000 0.0816 ( 2922 PWs) bands (ev): -6.2243 -6.2229 -5.8143 -5.8141 -2.7927 -2.7838 -2.0118 -2.0100 -1.3549 -1.3549 0.1937 0.2082 2.4397 2.4910 3.1423 3.1838 3.5975 3.6283 3.7306 3.7700 4.9181 4.9734 5.3011 5.3222 5.8019 5.8091 6.0914 6.0992 7.3399 7.4550 7.7725 7.7856 10.6682 10.6836 10.8490 10.8880 12.5110 12.5203 12.6649 12.7010 k = 0.0714 0.5000 0.0714 ( 2930 PWs) bands (ev): -6.2406 -6.2393 -5.8294 -5.8292 -2.7104 -2.7018 -1.9694 -1.9676 -1.4219 -1.4212 0.1817 0.1951 2.4469 2.4950 3.1751 3.2181 3.6220 3.6452 3.6633 3.6999 4.9182 4.9630 5.3707 5.3819 5.7919 5.8002 6.0416 6.0548 7.3849 7.4942 7.7540 7.7673 10.5988 10.6137 10.7648 10.8029 12.5377 12.5455 12.6257 12.6562 k = 0.0612 0.5000 0.0612 ( 2924 PWs) bands (ev): -6.2547 -6.2536 -5.8425 -5.8423 -2.6286 -2.6204 -1.9306 -1.9289 -1.4911 -1.4897 0.1687 0.1808 2.4586 2.5028 3.2082 3.2516 3.5978 3.6334 3.6397 3.6524 4.9280 4.9621 5.4332 5.4343 5.7829 5.7928 5.9923 6.0115 7.4343 7.5353 7.7391 7.7521 10.5320 10.5465 10.6863 10.7221 12.5617 12.5656 12.5945 12.6170 k = 0.0510 0.5000 0.0510 ( 2920 PWs) bands (ev): -6.2666 -6.2657 -5.8536 -5.8534 -2.5483 -2.5406 -1.8962 -1.8947 -1.5613 -1.5593 0.1558 0.1663 2.4735 2.5128 3.2427 3.2853 3.5422 3.5740 3.6426 3.6471 4.9452 4.9691 5.4808 5.4891 5.7748 5.7867 5.9435 5.9692 7.4847 7.5747 7.7283 7.7407 10.4695 10.4834 10.6163 10.6482 12.5573 12.5768 12.5898 12.5944 k = 0.0408 0.5000 0.0408 ( 2920 PWs) bands (ev): -6.2764 -6.2757 -5.8627 -5.8626 -2.4708 -2.4638 -1.8669 -1.8656 -1.6308 -1.6283 0.1439 0.1525 2.4900 2.5236 3.2786 3.3194 3.4939 3.5210 3.6325 3.6354 4.9664 4.9816 5.5227 5.5392 5.7674 5.7821 5.8956 5.9281 7.5324 7.6078 7.7232 7.7334 10.4132 10.4262 10.5572 10.5838 12.5358 12.5537 12.6035 12.6097 k = 0.0306 0.5000 0.0306 ( 2916 PWs) bands (ev): -6.2840 -6.2834 -5.8698 -5.8697 -2.3986 -2.3925 -1.8432 -1.8422 -1.6967 -1.6941 0.1337 0.1404 2.5067 2.5334 3.3153 3.3527 3.4550 3.4761 3.6111 3.6198 4.9879 4.9963 5.5618 5.5839 5.7605 5.7790 5.8494 5.8888 7.5734 7.6298 7.7254 7.7309 10.3656 10.3768 10.5109 10.5313 12.5187 12.5319 12.6182 12.6229 k = 0.0204 0.5000 0.0204 ( 2910 PWs) bands (ev): -6.2894 -6.2890 -5.8749 -5.8748 -2.3360 -2.3312 -1.8258 -1.8250 -1.7545 -1.7520 0.1262 0.1308 2.5218 2.5405 3.3509 3.3826 3.4272 3.4410 3.5873 3.5990 5.0060 5.0099 5.5990 5.6226 5.7535 5.7758 5.8088 5.8524 7.6041 7.6393 7.7332 7.7334 10.3295 10.3380 10.4784 10.4920 12.5070 12.5157 12.6293 12.6324 k = 0.0102 0.5000 0.0102 ( 2906 PWs) bands (ev): -6.2926 -6.2924 -5.8779 -5.8779 -2.2905 -2.2877 -1.8150 -1.8147 -1.7962 -1.7946 0.1220 0.1243 2.5337 2.5434 3.3815 3.4033 3.4121 3.4167 3.5687 3.5780 5.0181 5.0194 5.6334 5.6511 5.7461 5.7592 5.7926 5.8219 7.6239 7.6400 7.7386 7.7403 10.3077 10.3123 10.4601 10.4669 12.5008 12.5051 12.6363 12.6379 k = 0.0000 0.5000-0.0000 ( 2906 PWs) bands (ev): -6.2936 -6.2936 -5.8789 -5.8789 -2.2724 -2.2724 -1.8115 -1.8115 -1.8111 -1.8111 0.1213 0.1213 2.5412 2.5412 3.4010 3.4010 3.4094 3.4094 3.5650 3.5650 5.0225 5.0225 5.6564 5.6564 5.7432 5.7432 5.8010 5.8010 7.6349 7.6349 7.7421 7.7421 10.3019 10.3019 10.4563 10.4563 12.5001 12.5001 12.6393 12.6393 k = 0.5000 0.5000-0.0000 ( 2968 PWs) bands (ev): -5.1231 -5.1231 -5.1167 -5.1167 -4.9247 -4.9247 -3.5731 -3.5731 0.8276 0.8276 0.8451 0.8451 1.2270 1.2270 3.0993 3.0993 3.1163 3.1163 3.3823 3.3823 4.4358 4.4358 5.2116 5.2116 5.8601 5.8601 6.7105 6.7105 8.5189 8.5189 8.5900 8.5900 11.6318 11.6318 11.6375 11.6375 12.1544 12.1544 12.4684 12.4684 k = 0.5000 0.5000 0.0143 ( 2968 PWs) bands (ev): -5.1224 -5.1224 -5.1160 -5.1160 -4.9242 -4.9242 -3.5721 -3.5721 0.8200 0.8200 0.8374 0.8374 1.2186 1.2186 3.1082 3.1082 3.1254 3.1254 3.3897 3.3897 4.4121 4.4121 5.2395 5.2395 5.8606 5.8606 6.7107 6.7107 8.5195 8.5195 8.5906 8.5906 11.6309 11.6309 11.6366 11.6366 12.1512 12.1512 12.4692 12.4692 k = 0.5000 0.5000 0.0286 ( 2960 PWs) bands (ev): -5.1203 -5.1203 -5.1139 -5.1139 -4.9230 -4.9230 -3.5690 -3.5690 0.7973 0.7973 0.8148 0.8148 1.1938 1.1938 3.1348 3.1348 3.1524 3.1524 3.4112 3.4112 4.3503 4.3503 5.3147 5.3147 5.8618 5.8618 6.7113 6.7113 8.5212 8.5212 8.5923 8.5923 11.6282 11.6282 11.6340 11.6340 12.1416 12.1416 12.4717 12.4717 k = 0.5000 0.5000 0.0429 ( 2944 PWs) bands (ev): -5.1168 -5.1168 -5.1105 -5.1105 -4.9209 -4.9209 -3.5639 -3.5639 0.7607 0.7607 0.7783 0.7783 1.1540 1.1540 3.1778 3.1778 3.1961 3.1961 3.4439 3.4439 4.2681 4.2681 5.4209 5.4209 5.8639 5.8639 6.7123 6.7123 8.5240 8.5240 8.5951 8.5951 11.6236 11.6236 11.6295 11.6295 12.1255 12.1255 12.4758 12.4758 k = 0.5000 0.5000 0.0571 ( 2936 PWs) bands (ev): -5.1120 -5.1120 -5.1057 -5.1057 -4.9180 -4.9180 -3.5568 -3.5568 0.7118 0.7118 0.7294 0.7294 1.1008 1.1008 3.2355 3.2355 3.2548 3.2548 3.4821 3.4821 4.1817 4.1817 5.5456 5.5456 5.8672 5.8672 6.7137 6.7137 8.5279 8.5279 8.5991 8.5991 11.6170 11.6170 11.6231 11.6231 12.1030 12.1030 12.4815 12.4815 k = 0.5000 0.5000 0.0714 ( 2944 PWs) bands (ev): -5.1059 -5.1059 -5.0996 -5.0996 -4.9144 -4.9144 -3.5477 -3.5477 0.6523 0.6523 0.6700 0.6700 1.0362 1.0362 3.3060 3.3060 3.3263 3.3263 3.5163 3.5163 4.1061 4.1061 5.6807 5.6807 5.8724 5.8724 6.7153 6.7153 8.5330 8.5330 8.6042 8.6042 11.6082 11.6082 11.6145 11.6145 12.0741 12.0741 12.4887 12.4887 k = 0.5000 0.5000 0.0857 ( 2944 PWs) bands (ev): -5.0984 -5.0984 -5.0921 -5.0921 -4.9100 -4.9100 -3.5366 -3.5366 0.5843 0.5843 0.6020 0.6020 0.9623 0.9623 3.3864 3.3864 3.4080 3.4080 3.5323 3.5323 4.0593 4.0593 5.8138 5.8138 5.8879 5.8879 6.7174 6.7174 8.5392 8.5392 8.6105 8.6105 11.5971 11.5971 11.6036 11.6036 12.0388 12.0388 12.4974 12.4974 k = 0.5000 0.5000 0.1000 ( 2936 PWs) bands (ev): -5.0896 -5.0896 -5.0834 -5.0834 -4.9048 -4.9048 -3.5235 -3.5235 0.5095 0.5095 0.5272 0.5272 0.8811 0.8811 3.4608 3.4608 3.4934 3.4934 3.5333 3.5333 4.0575 4.0575 5.8668 5.8668 5.9894 5.9894 6.7199 6.7199 8.5465 8.5465 8.6179 8.6179 11.5835 11.5835 11.5902 11.5902 11.9973 11.9973 12.5074 12.5074 k = 0.5000 0.5000 0.1143 ( 2936 PWs) bands (ev): -5.0796 -5.0796 -5.0735 -5.0735 -4.8989 -4.8989 -3.5084 -3.5084 0.4293 0.4293 0.4471 0.4471 0.7940 0.7940 3.4321 3.4321 3.5851 3.5851 3.6097 3.6097 4.1009 4.1009 5.8765 5.8765 6.1385 6.1385 6.7227 6.7227 8.5549 8.5549 8.6264 8.6264 11.5672 11.5672 11.5740 11.5740 11.9496 11.9496 12.5187 12.5187 k = 0.5000 0.5000 0.1286 ( 2936 PWs) bands (ev): -5.0685 -5.0685 -5.0623 -5.0623 -4.8924 -4.8924 -3.4915 -3.4915 0.3454 0.3454 0.3631 0.3631 0.7025 0.7025 3.3518 3.3518 3.6892 3.6892 3.7139 3.7139 4.1761 4.1761 5.8834 5.8834 6.2935 6.2935 6.7260 6.7260 8.5644 8.5644 8.6360 8.6360 11.5478 11.5478 11.5546 11.5546 11.8960 11.8960 12.5313 12.5313 k = 0.5000 0.5000 0.1429 ( 2944 PWs) bands (ev): -5.0561 -5.0561 -5.0500 -5.0500 -4.8852 -4.8852 -3.4726 -3.4726 0.2586 0.2586 0.2764 0.2764 0.6078 0.6078 3.2567 3.2567 3.7993 3.7993 3.8249 3.8249 4.2707 4.2707 5.8901 5.8901 6.4508 6.4508 6.7300 6.7300 8.5751 8.5751 8.6467 8.6467 11.5251 11.5251 11.5319 11.5319 11.8365 11.8365 12.5451 12.5451 k = 0.5000 0.5000 0.1571 ( 2936 PWs) bands (ev): -5.0427 -5.0427 -5.0367 -5.0367 -4.8775 -4.8775 -3.4519 -3.4519 0.1702 0.1702 0.1879 0.1879 0.5108 0.5108 3.1556 3.1556 3.9138 3.9138 3.9403 3.9403 4.3775 4.3775 5.8970 5.8970 6.6076 6.6076 6.7365 6.7365 8.5869 8.5869 8.6586 8.6586 11.4987 11.4987 11.5054 11.5054 11.7717 11.7717 12.5600 12.5600 k = 0.5000 0.5000 0.1714 ( 2936 PWs) bands (ev): -5.0283 -5.0283 -5.0223 -5.0223 -4.8692 -4.8692 -3.4293 -3.4293 0.0809 0.0809 0.0986 0.0986 0.4123 0.4123 3.0527 3.0527 4.0313 4.0313 4.0588 4.0588 4.4922 4.4922 5.9042 5.9042 6.7214 6.7214 6.7870 6.7870 8.5998 8.5998 8.6716 8.6716 11.4684 11.4684 11.4749 11.4749 11.7019 11.7019 12.5759 12.5759 k = 0.5000 0.5000 0.1857 ( 2936 PWs) bands (ev): -5.0130 -5.0130 -5.0070 -5.0070 -4.8605 -4.8605 -3.4050 -3.4050 -0.0086 -0.0086 0.0090 0.0090 0.3130 0.3130 2.9499 2.9499 4.1510 4.1510 4.1796 4.1796 4.6123 4.6123 5.9118 5.9118 6.7348 6.7348 6.9384 6.9384 8.6138 8.6138 8.6858 8.6858 11.4338 11.4338 11.4400 11.4400 11.6277 11.6277 12.5927 12.5927 k = 0.5000 0.5000 0.2000 ( 2948 PWs) bands (ev): -4.9968 -4.9968 -4.9909 -4.9909 -4.8513 -4.8513 -3.3790 -3.3790 -0.0977 -0.0977 -0.0801 -0.0801 0.2134 0.2134 2.8487 2.8487 4.2722 4.2722 4.3019 4.3019 4.7362 4.7362 5.9196 5.9196 6.7401 6.7401 7.0979 7.0979 8.6291 8.6291 8.7011 8.7011 11.3944 11.3944 11.4005 11.4005 11.5498 11.5498 12.6103 12.6103 k = 0.5000 0.5000 0.2143 ( 2948 PWs) bands (ev): -4.9798 -4.9798 -4.9741 -4.9741 -4.8419 -4.8419 -3.3514 -3.3514 -0.1858 -0.1858 -0.1682 -0.1682 0.1141 0.1141 2.7499 2.7499 4.3941 4.3941 4.4250 4.4250 4.8629 4.8629 5.9278 5.9278 6.7447 6.7447 7.2577 7.2577 8.6455 8.6455 8.7176 8.7176 11.3494 11.3494 11.3564 11.3564 11.4695 11.4695 12.6287 12.6287 k = 0.5000 0.5000 0.2286 ( 2948 PWs) bands (ev): -4.9622 -4.9622 -4.9565 -4.9565 -4.8321 -4.8321 -3.3222 -3.3222 -0.2725 -0.2725 -0.2549 -0.2549 0.0155 0.0155 2.6539 2.6539 4.5161 4.5161 4.5482 4.5482 4.9913 4.9913 5.9362 5.9362 6.7491 6.7491 7.4165 7.4165 8.6631 8.6631 8.7353 8.7353 11.2969 11.2969 11.3078 11.3078 11.3888 11.3888 12.6476 12.6476 k = 0.5000 0.5000 0.2429 ( 2940 PWs) bands (ev): -4.9441 -4.9441 -4.9385 -4.9385 -4.8222 -4.8222 -3.2916 -3.2916 -0.3574 -0.3574 -0.3398 -0.3398 -0.0821 -0.0821 2.5612 2.5612 4.6376 4.6376 4.6709 4.6709 5.1209 5.1209 5.9447 5.9447 6.7534 6.7534 7.5736 7.5736 8.6820 8.6820 8.7541 8.7541 11.2342 11.2342 11.2550 11.2550 11.3110 11.3110 12.6669 12.6669 k = 0.5000 0.5000 0.2571 ( 2940 PWs) bands (ev): -4.9256 -4.9256 -4.9200 -4.9200 -4.8121 -4.8121 -3.2596 -3.2596 -0.4400 -0.4400 -0.4224 -0.4224 -0.1783 -0.1783 2.4722 2.4722 4.7579 4.7579 4.7925 4.7925 5.2508 5.2508 5.9534 5.9534 6.7576 6.7576 7.7284 7.7284 8.7022 8.7022 8.7742 8.7742 11.1593 11.1593 11.1980 11.1980 11.2388 11.2388 12.6864 12.6864 k = 0.5000 0.5000 0.2714 ( 2956 PWs) bands (ev): -4.9067 -4.9067 -4.9013 -4.9013 -4.8020 -4.8020 -3.2265 -3.2265 -0.5200 -0.5200 -0.5024 -0.5024 -0.2727 -0.2727 2.3871 2.3871 4.8764 4.8764 4.9124 4.9124 5.3805 5.3805 5.9622 5.9622 6.7618 6.7618 7.8801 7.8801 8.7238 8.7238 8.7956 8.7956 11.0751 11.0751 11.1368 11.1368 11.1706 11.1706 12.7060 12.7060 k = 0.5000 0.5000 0.2857 ( 2956 PWs) bands (ev): -4.8878 -4.8878 -4.8825 -4.8825 -4.7919 -4.7919 -3.1923 -3.1923 -0.5972 -0.5972 -0.5795 -0.5795 -0.3651 -0.3651 2.3062 2.3062 4.9926 4.9926 5.0299 5.0299 5.5094 5.5094 5.9710 5.9710 6.7659 6.7659 8.0279 8.0279 8.7468 8.7468 8.8182 8.8182 10.9860 10.9860 11.0718 11.0718 11.1029 11.1029 12.7254 12.7254 k = 0.5000 0.5000 0.3000 ( 2952 PWs) bands (ev): -4.8688 -4.8688 -4.8636 -4.8636 -4.7820 -4.7820 -3.1571 -3.1571 -0.6711 -0.6711 -0.6534 -0.6534 -0.4551 -0.4551 2.2295 2.2295 5.1059 5.1059 5.1446 5.1446 5.6368 5.6368 5.9799 5.9799 6.7699 6.7699 8.1709 8.1709 8.7713 8.7713 8.8421 8.8421 10.8953 10.8953 11.0033 11.0033 11.0341 11.0341 12.7445 12.7445 k = 0.5000 0.5000 0.3143 ( 2952 PWs) bands (ev): -4.8501 -4.8501 -4.8450 -4.8450 -4.7723 -4.7723 -3.1214 -3.1214 -0.7415 -0.7415 -0.7238 -0.7238 -0.5423 -0.5423 2.1574 2.1574 5.2155 5.2155 5.2557 5.2557 5.7618 5.7618 5.9891 5.9891 6.7738 6.7738 8.3080 8.3080 8.7974 8.7974 8.8673 8.8673 10.8047 10.8047 10.9319 10.9319 10.9636 10.9636 12.7630 12.7630 k = 0.5000 0.5000 0.3286 ( 2952 PWs) bands (ev): -4.8317 -4.8317 -4.8267 -4.8267 -4.7628 -4.7628 -3.0852 -3.0852 -0.8082 -0.8082 -0.7904 -0.7904 -0.6265 -0.6265 2.0900 2.0900 5.3208 5.3208 5.3625 5.3625 5.8826 5.8826 5.9998 5.9998 6.7775 6.7775 8.4380 8.4380 8.8252 8.8252 8.8938 8.8938 10.7159 10.7159 10.8583 10.8583 10.8915 10.8915 12.7807 12.7807 k = 0.5000 0.5000 0.3429 ( 2944 PWs) bands (ev): -4.8138 -4.8138 -4.8089 -4.8089 -4.7538 -4.7538 -3.0489 -3.0489 -0.8707 -0.8707 -0.8529 -0.8529 -0.7072 -0.7072 2.0274 2.0274 5.4212 5.4212 5.4645 5.4645 5.9814 5.9814 6.0289 6.0289 6.7811 6.7811 8.5593 8.5593 8.8552 8.8552 8.9216 8.9216 10.6301 10.6301 10.7831 10.7831 10.8184 10.8184 12.7974 12.7974 k = 0.5000 0.5000 0.3571 ( 2944 PWs) bands (ev): -4.7966 -4.7966 -4.7919 -4.7919 -4.7451 -4.7451 -3.0128 -3.0128 -0.9290 -0.9290 -0.9110 -0.9110 -0.7840 -0.7840 1.9698 1.9698 5.5160 5.5160 5.5608 5.5608 6.0056 6.0056 6.1282 6.1282 6.7844 6.7844 8.6701 8.6701 8.8876 8.8876 8.9504 8.9504 10.5489 10.5489 10.7071 10.7071 10.7450 10.7450 12.8128 12.8128 k = 0.5000 0.5000 0.3714 ( 2960 PWs) bands (ev): -4.7803 -4.7803 -4.7758 -4.7758 -4.7371 -4.7371 -2.9774 -2.9774 -0.9827 -0.9827 -0.9645 -0.9645 -0.8565 -0.8565 1.9172 1.9172 5.6043 5.6043 5.6508 5.6508 6.0150 6.0150 6.2368 6.2368 6.7874 6.7874 8.7677 8.7677 8.9234 8.9234 8.9803 8.9803 10.4737 10.4737 10.6314 10.6314 10.6720 10.6720 12.8269 12.8269 k = 0.5000 0.5000 0.3857 ( 2960 PWs) bands (ev): -4.7651 -4.7651 -4.7607 -4.7607 -4.7296 -4.7296 -2.9430 -2.9430 -1.0316 -1.0316 -1.0132 -1.0132 -0.9239 -0.9239 1.8699 1.8699 5.6855 5.6855 5.7338 5.7338 6.0227 6.0227 6.3408 6.3408 6.7903 6.7903 8.8490 8.8490 8.9642 8.9642 9.0108 9.0108 10.4061 10.4061 10.5570 10.5570 10.6007 10.6007 12.8394 12.8394 k = 0.5000 0.5000 0.4000 ( 2952 PWs) bands (ev): -4.7512 -4.7512 -4.7470 -4.7470 -4.7228 -4.7228 -2.9103 -2.9103 -1.0755 -1.0755 -1.0568 -1.0568 -0.9859 -0.9859 1.8278 1.8278 5.7589 5.7589 5.8092 5.8092 6.0297 6.0297 6.4379 6.4379 6.7928 6.7928 8.9117 8.9117 9.0103 9.0103 9.0416 9.0416 10.3473 10.3473 10.4852 10.4852 10.5321 10.5321 12.8503 12.8503 k = 0.5000 0.5000 0.4143 ( 2952 PWs) bands (ev): -4.7387 -4.7387 -4.7347 -4.7347 -4.7167 -4.7167 -2.8799 -2.8799 -1.1141 -1.1141 -1.0951 -1.0951 -1.0415 -1.0415 1.7912 1.7912 5.8236 5.8236 5.8760 5.8760 6.0362 6.0362 6.5267 6.5267 6.7951 6.7951 8.9588 8.9588 9.0573 9.0573 9.0723 9.0723 10.2984 10.2984 10.4172 10.4172 10.4677 10.4677 12.8595 12.8595 k = 0.5000 0.5000 0.4286 ( 2952 PWs) bands (ev): -4.7278 -4.7278 -4.7241 -4.7241 -4.7113 -4.7113 -2.8524 -2.8524 -1.1475 -1.1475 -1.1278 -1.1278 -1.0902 -1.0902 1.7601 1.7601 5.8788 5.8788 5.9339 5.9339 6.0426 6.0426 6.6055 6.6055 6.7971 6.7971 8.9957 8.9957 9.0972 9.0972 9.1032 9.1032 10.2597 10.2597 10.3546 10.3546 10.4092 10.4092 12.8671 12.8671 k = 0.5000 0.5000 0.4429 ( 2952 PWs) bands (ev): -4.7187 -4.7187 -4.7154 -4.7154 -4.7067 -4.7067 -2.8286 -2.8286 -1.1755 -1.1755 -1.1549 -1.1549 -1.1310 -1.1310 1.7345 1.7345 5.9236 5.9236 5.9821 5.9821 6.0491 6.0491 6.6730 6.6730 6.7987 6.7987 9.0259 9.0259 9.1262 9.1262 9.1337 9.1337 10.2305 10.2305 10.2993 10.2993 10.3586 10.3586 12.8730 12.8730 k = 0.5000 0.5000 0.4571 ( 2960 PWs) bands (ev): -4.7115 -4.7115 -4.7089 -4.7089 -4.7026 -4.7026 -2.8091 -2.8091 -1.1980 -1.1980 -1.1761 -1.1761 -1.1631 -1.1631 1.7145 1.7145 5.9572 5.9572 6.0201 6.0201 6.0558 6.0558 6.7275 6.7275 6.8000 6.8000 9.0498 9.0498 9.1496 9.1496 9.1569 9.1569 10.2093 10.2093 10.2531 10.2531 10.3180 10.3180 12.8774 12.8774 k = 0.5000 0.5000 0.4714 ( 2976 PWs) bands (ev): -4.7062 -4.7062 -4.7047 -4.7047 -4.6992 -4.6992 -2.7946 -2.7946 -1.2150 -1.2150 -1.1914 -1.1914 -1.1858 -1.1858 1.7002 1.7002 5.9797 5.9797 6.0476 6.0476 6.0625 6.0625 6.7676 6.7676 6.8008 6.8008 9.0672 9.0672 9.1677 9.1677 9.1723 9.1723 10.1945 10.1945 10.2179 10.2179 10.2891 10.2891 12.8805 12.8805 k = 0.5000 0.5000 0.4857 ( 2984 PWs) bands (ev): -4.7030 -4.7030 -4.7024 -4.7024 -4.6968 -4.6968 -2.7857 -2.7857 -1.2257 -1.2257 -1.2005 -1.2005 -1.1992 -1.1992 1.6917 1.6917 5.9921 5.9921 6.0642 6.0642 6.0677 6.0677 6.7922 6.7922 6.8013 6.8013 9.0777 9.0777 9.1792 9.1792 9.1810 9.1810 10.1858 10.1858 10.1952 10.1952 10.2724 10.2724 12.8826 12.8826 k = 0.5000 0.5000 0.5000 ( 3016 PWs) bands (ev): -4.7019 -4.7019 -4.7019 -4.7019 -4.6960 -4.6960 -2.7827 -2.7827 -1.2294 -1.2294 -1.2036 -1.2036 -1.2036 -1.2036 1.6888 1.6888 5.9959 5.9959 6.0697 6.0697 6.0697 6.0697 6.8009 6.8009 6.8009 6.8009 9.0812 9.0812 9.1835 9.1835 9.1835 9.1835 10.1851 10.1851 10.1851 10.1851 10.2670 10.2670 12.8842 12.8842 Writing output data file As4C3.save init_run : 0.23s CPU 0.61s WALL ( 1 calls) electrons : 124.73s CPU 125.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 124.72s CPU 125.66s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 268 calls) cegterg : 115.24s CPU 115.98s WALL ( 504 calls) Called by sum_band: Called by *egterg: h_psi : 80.40s CPU 83.72s WALL ( 7554 calls) s_psi : 2.57s CPU 2.68s WALL ( 7554 calls) g_psi : 0.16s CPU 0.20s WALL ( 6782 calls) cdiaghg : 29.26s CPU 28.31s WALL ( 7050 calls) cegterg:over : 3.33s CPU 3.30s WALL ( 6782 calls) cegterg:upda : 0.96s CPU 1.44s WALL ( 6782 calls) cegterg:last : 0.53s CPU 0.93s WALL ( 1308 calls) Called by h_psi: h_psi:vloc : 76.56s CPU 78.99s WALL ( 7554 calls) h_psi:vnl : 3.80s CPU 4.60s WALL ( 7554 calls) add_vuspsi : 1.57s CPU 1.83s WALL ( 7554 calls) General routines calbec : 2.23s CPU 2.76s WALL ( 7554 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 75.09s CPU 75.80s WALL ( 663140 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.14s WALL ( 536 calls) Parallel routines fft_scatter : 64.95s CPU 52.42s WALL ( 663163 calls) PWSCF : 2m16.69s CPU 2m21.34s WALL This run was terminated on: 15:21:33 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=