Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:23:20 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: ./Ge3As4.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 31 21 6 745 417 72 Max 32 22 7 748 434 75 Sum 997 681 221 23847 13613 2373 bravais-lattice index = 14 lattice parameter (alat) = 10.4186 a.u. unit-cell volume = 1130.8982 (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 = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.418563 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 Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) As 5.00 74.92160 As( 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= 225 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048781 0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 Dense grid: 23847 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 13613 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 116, 40) NL pseudopotentials 0.09 Mb ( 58, 98) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 748) G-vector shells 0.00 Mb ( 198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 116, 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 : ./Ge3As4.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 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.4 secs Computing kpt #: 13 total cpu time spent up to now is 6.9 secs Computing kpt #: 14 total cpu time spent up to now is 7.5 secs Computing kpt #: 15 total cpu time spent up to now is 7.8 secs Computing kpt #: 16 total cpu time spent up to now is 8.2 secs Computing kpt #: 17 total cpu time spent up to now is 8.5 secs Computing kpt #: 18 total cpu time spent up to now is 8.8 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.0 secs Computing kpt #: 23 total cpu time spent up to now is 10.3 secs Computing kpt #: 24 total cpu time spent up to now is 10.7 secs Computing kpt #: 25 total cpu time spent up to now is 11.0 secs Computing kpt #: 26 total cpu time spent up to now is 11.3 secs Computing kpt #: 27 total cpu time spent up to now is 11.6 secs Computing kpt #: 28 total cpu time spent up to now is 11.9 secs Computing kpt #: 29 total cpu time spent up to now is 12.2 secs Computing kpt #: 30 total cpu 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32.7 secs Computing kpt #: 93 total cpu time spent up to now is 33.0 secs Computing kpt #: 94 total cpu time spent up to now is 33.4 secs Computing kpt #: 95 total cpu time spent up to now is 33.7 secs Computing kpt #: 96 total cpu time spent up to now is 34.1 secs Computing kpt #: 97 total cpu time spent up to now is 34.4 secs Computing kpt #: 98 total cpu time spent up to now is 34.8 secs Computing kpt #: 99 total cpu time spent up to now is 35.1 secs Computing kpt #: 100 total cpu time spent up to now is 35.5 secs Computing kpt #: 101 total cpu time spent up to now is 35.8 secs Computing kpt #: 102 total cpu time spent up to now is 36.2 secs Computing kpt #: 103 total cpu time spent up to now is 36.5 secs Computing kpt #: 104 total cpu time spent up to now is 36.9 secs Computing kpt #: 105 total cpu time spent up to now is 37.2 secs Computing kpt #: 106 total cpu time spent up to now is 37.6 secs Computing kpt #: 107 total cpu time spent up to now is 38.0 secs Computing kpt #: 108 total cpu time spent up to now is 38.4 secs Computing kpt #: 109 total cpu time spent up to now is 38.7 secs Computing kpt #: 110 total cpu time spent up to now is 39.0 secs Computing kpt #: 111 total cpu time spent up to now is 39.4 secs Computing kpt #: 112 total cpu time spent up to now is 39.7 secs Computing kpt #: 113 total cpu time spent up to now is 40.1 secs Computing kpt #: 114 total cpu time spent up to now is 40.4 secs Computing kpt #: 115 total cpu time spent up to now is 40.6 secs Computing kpt #: 116 total cpu time spent up to now is 41.0 secs Computing kpt #: 117 total cpu time spent up to now is 41.2 secs Computing kpt #: 118 total cpu time spent up to now is 41.5 secs Computing kpt #: 119 total cpu time spent up to now is 41.8 secs Computing kpt #: 120 total cpu time spent up to now is 42.1 secs Computing kpt #: 121 total cpu time spent up to now is 42.4 secs Computing kpt #: 122 total cpu time spent up to now is 42.7 secs Computing kpt #: 123 total cpu time spent up 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Computing kpt #: 139 total cpu time spent up to now is 48.6 secs Computing kpt #: 140 total cpu time spent up to now is 48.9 secs Computing kpt #: 141 total cpu time spent up to now is 49.5 secs Computing kpt #: 142 total cpu time spent up to now is 50.3 secs Computing kpt #: 143 total cpu time spent up to now is 50.8 secs Computing kpt #: 144 total cpu time spent up to now is 51.2 secs Computing kpt #: 145 total cpu time spent up to now is 51.6 secs Computing kpt #: 146 total cpu time spent up to now is 51.9 secs Computing kpt #: 147 total cpu time spent up to now is 52.4 secs Computing kpt #: 148 total cpu time spent up to now is 52.7 secs Computing kpt #: 149 total cpu time spent up to now is 53.5 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 54.4 secs Computing kpt #: 151 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 55.3 secs Computing kpt #: 152 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 56.1 secs Computing kpt #: 153 total cpu time spent up to now is 56.4 secs Computing kpt #: 154 total cpu time spent up to now is 56.7 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 57.6 secs Computing kpt #: 156 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 58.5 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.5 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 60.4 secs Computing kpt #: 159 total cpu time spent up to now is 61.2 secs Computing kpt #: 160 total cpu time spent up to now is 61.7 secs Computing kpt #: 161 total cpu time spent up to now is 62.0 secs Computing kpt #: 162 total cpu time spent up to now is 62.4 secs Computing kpt #: 163 total cpu time spent up to now is 63.1 secs Computing kpt #: 164 total cpu time spent up to now is 63.5 secs Computing kpt #: 165 total cpu time spent up to now is 63.8 secs Computing kpt #: 166 total cpu time spent up to now is 64.2 secs Computing kpt #: 167 total cpu time spent up to now is 64.6 secs Computing kpt #: 168 total cpu time spent up to now is 65.0 secs Computing kpt #: 169 total cpu time spent up to now is 65.3 secs Computing kpt #: 170 total cpu time spent up to now is 65.7 secs Computing kpt #: 171 total cpu time spent up to now is 66.2 secs Computing kpt #: 172 total cpu time spent up to now is 66.6 secs Computing kpt #: 173 total cpu time spent up to now is 67.0 secs Computing kpt #: 174 total cpu time spent up to now is 67.5 secs Computing kpt #: 175 total cpu time spent up to now is 68.0 secs Computing kpt #: 176 total cpu time spent up to now is 68.6 secs Computing kpt #: 177 total cpu time spent up to now is 68.9 secs Computing kpt #: 178 total cpu time spent up to now is 69.3 secs Computing kpt #: 179 total cpu time spent up to now is 69.6 secs Computing kpt #: 180 total cpu time spent up to now is 69.9 secs Computing kpt #: 181 total cpu time spent up to now is 70.2 secs Computing kpt #: 182 total cpu time spent up to now is 70.6 secs Computing kpt #: 183 total cpu time spent up to now is 70.9 secs Computing kpt #: 184 total cpu time spent up to now is 71.2 secs Computing kpt #: 185 total cpu time spent up to now is 71.5 secs Computing kpt #: 186 total cpu time spent up to now is 71.8 secs Computing kpt #: 187 total cpu time spent up to now is 72.1 secs Computing kpt #: 188 total cpu time spent up to now is 72.4 secs Computing kpt #: 189 total cpu time spent up to now is 72.8 secs Computing kpt #: 190 total cpu time spent up to now is 73.1 secs Computing kpt #: 191 total cpu time spent up to now is 73.4 secs Computing kpt #: 192 total cpu time spent up to now is 73.7 secs Computing kpt #: 193 total cpu time spent up to now is 74.0 secs Computing kpt #: 194 total cpu time spent up to now is 74.3 secs Computing kpt #: 195 total cpu time spent up to now is 74.6 secs Computing kpt #: 196 total cpu time spent up to now is 74.9 secs Computing kpt #: 197 total cpu time spent up to now is 75.2 secs Computing kpt #: 198 total cpu time spent up to now is 75.5 secs Computing kpt #: 199 total cpu time spent up to now is 75.8 secs Computing kpt #: 200 total cpu time spent up to now is 76.1 secs Computing kpt #: 201 total cpu time spent up to now is 76.4 secs Computing kpt #: 202 total cpu time spent up to now is 76.7 secs Computing kpt #: 203 total cpu time spent up to now is 77.0 secs Computing kpt #: 204 total cpu time spent up to now is 77.3 secs Computing kpt #: 205 total cpu time spent up to now is 77.6 secs Computing kpt #: 206 total cpu time spent up to now is 77.9 secs Computing kpt #: 207 total cpu time spent up to now is 78.2 secs Computing kpt #: 208 total cpu time spent up to now is 78.5 secs Computing kpt #: 209 total cpu time spent up to now is 78.8 secs Computing kpt #: 210 total cpu time spent up to now is 79.1 secs Computing kpt #: 211 total cpu time spent up to now is 79.4 secs Computing kpt #: 212 total cpu time spent up to now is 79.7 secs Computing kpt #: 213 total cpu time spent up to now is 80.1 secs Computing kpt #: 214 total cpu time spent up to now is 80.4 secs Computing kpt #: 215 total cpu time spent up to now is 80.7 secs Computing kpt #: 216 total cpu time spent up to now is 81.0 secs Computing kpt #: 217 total cpu time spent up to now is 81.3 secs Computing kpt #: 218 total cpu time spent up to now is 81.7 secs Computing kpt #: 219 total cpu time spent up to now is 82.0 secs Computing kpt #: 220 total cpu time spent up to now is 82.3 secs Computing kpt #: 221 total cpu time spent up to now is 82.7 secs Computing kpt #: 222 total cpu time spent up to now is 83.0 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 83.8 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.6 secs Computing kpt #: 225 total cpu time spent up to now is 84.9 secs ethr = 3.13E-11, avg # of iterations = 31.8 total cpu time spent up to now is 84.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -7.7445 -7.7445 -4.8880 -4.8880 -4.8880 -4.8880 -4.8843 -4.8843 -3.2010 -3.2010 -3.2010 -3.2010 -0.3597 -0.3597 2.1029 2.1029 2.1303 2.1303 2.1303 2.1303 3.3370 3.3370 3.3370 3.3370 3.4072 3.4072 5.1060 5.1060 5.3081 5.3081 5.3081 5.3081 5.5212 5.5212 5.5212 5.5212 5.9724 5.9724 7.1061 7.1061 k = 0.0000 0.0172-0.0000 ( 1743 PWs) bands (ev): -7.7434 -7.7434 -4.8936 -4.8936 -4.8879 -4.8879 -4.8850 -4.8850 -3.2006 -3.2006 -3.1944 -3.1944 -0.3585 -0.3585 2.1007 2.1007 2.1269 2.1269 2.1300 2.1300 3.3320 3.3320 3.3366 3.3366 3.4044 3.4044 5.1018 5.1018 5.2988 5.2988 5.3085 5.3085 5.5231 5.5231 5.5305 5.5305 5.9810 5.9810 7.1091 7.1091 k = 0.0000 0.0345-0.0000 ( 1743 PWs) bands (ev): -7.7399 -7.7399 -4.9125 -4.9125 -4.8876 -4.8876 -4.8847 -4.8847 -3.1993 -3.1993 -3.1749 -3.1749 -0.3552 -0.3552 2.0928 2.0928 2.1190 2.1190 2.1286 2.1286 3.3210 3.3210 3.3315 3.3315 3.3963 3.3963 5.0870 5.0870 5.2751 5.2751 5.3095 5.3095 5.5332 5.5332 5.5537 5.5537 6.0054 6.0054 7.1171 7.1171 k = 0.0000 0.0517-0.0000 ( 1743 PWs) bands (ev): -7.7341 -7.7341 -4.9433 -4.9433 -4.8871 -4.8871 -4.8839 -4.8839 -3.1972 -3.1972 -3.1436 -3.1436 -0.3496 -0.3496 2.0757 2.0757 2.1100 2.1100 2.1261 2.1261 3.3031 3.3031 3.3224 3.3224 3.3842 3.3842 5.0563 5.0563 5.2463 5.2463 5.3102 5.3102 5.5497 5.5497 5.5914 5.5914 6.0418 6.0418 7.1283 7.1283 k = 0.0000 0.0690-0.0000 ( 1743 PWs) bands (ev): -7.7261 -7.7261 -4.9846 -4.9846 -4.8863 -4.8863 -4.8827 -4.8827 -3.1942 -3.1942 -3.1017 -3.1017 -0.3417 -0.3417 2.0487 2.0487 2.1014 2.1014 2.1223 2.1223 3.2780 3.2780 3.3102 3.3102 3.3695 3.3695 5.0051 5.0051 5.2211 5.2211 5.3095 5.3095 5.5718 5.5718 5.6433 5.6433 6.0868 6.0868 7.1429 7.1429 k = 0.0000 0.0862-0.0000 ( 1739 PWs) bands (ev): -7.7157 -7.7157 -5.0349 -5.0349 -4.8852 -4.8852 -4.8811 -4.8811 -3.1905 -3.1905 -3.0507 -3.0507 -0.3317 -0.3317 2.0136 2.0136 2.0924 2.0924 2.1173 2.1173 3.2456 3.2456 3.2961 3.2961 3.3536 3.3536 4.9345 4.9345 5.2011 5.2011 5.3057 5.3057 5.5986 5.5986 5.7090 5.7090 6.1379 6.1379 7.1626 7.1626 k = 0.0000 0.1034-0.0000 ( 1731 PWs) bands (ev): -7.7030 -7.7030 -5.0925 -5.0925 -4.8839 -4.8839 -4.8793 -4.8793 -3.1860 -3.1860 -2.9925 -2.9925 -0.3194 -0.3194 1.9719 1.9719 2.0821 2.0821 2.1106 2.1106 3.2066 3.2066 3.2808 3.2808 3.3376 3.3376 4.8499 4.8499 5.1837 5.1837 5.2980 5.2980 5.6289 5.6289 5.7867 5.7867 6.1937 6.1937 7.1896 7.1896 k = 0.0000 0.1207-0.0000 ( 1731 PWs) bands (ev): -7.6881 -7.6881 -5.1561 -5.1561 -4.8824 -4.8824 -4.8773 -4.8773 -3.1807 -3.1807 -2.9285 -2.9285 -0.3051 -0.3051 1.9250 1.9250 2.0702 2.0702 2.1023 2.1023 3.1620 3.1620 3.2655 3.2655 3.3222 3.3222 4.7558 4.7558 5.1651 5.1651 5.2847 5.2847 5.6620 5.6620 5.8758 5.8758 6.2536 6.2536 7.2251 7.2251 k = 0.0000 0.1379-0.0000 ( 1739 PWs) bands (ev): -7.6709 -7.6709 -5.2244 -5.2244 -4.8807 -4.8807 -4.8751 -4.8751 -3.1749 -3.1749 -2.8600 -2.8600 -0.2887 -0.2887 1.8739 1.8739 2.0565 2.0565 2.0922 2.0922 3.1131 3.1131 3.2510 3.2510 3.3081 3.3081 4.6553 4.6553 5.1427 5.1427 5.2648 5.2648 5.6972 5.6972 5.9754 5.9754 6.3173 6.3173 7.2706 7.2706 k = 0.0000 0.1552-0.0000 ( 1739 PWs) bands (ev): -7.6513 -7.6513 -5.2964 -5.2964 -4.8788 -4.8788 -4.8727 -4.8727 -3.1684 -3.1684 -2.7882 -2.7882 -0.2702 -0.2702 1.8198 1.8198 2.0409 2.0409 2.0802 2.0802 3.0608 3.0608 3.2382 3.2382 3.2958 3.2958 4.5511 4.5511 5.1159 5.1159 5.2383 5.2383 5.7341 5.7341 6.0843 6.0843 6.3849 6.3849 7.3274 7.3274 k = 0.0000 0.1724-0.0000 ( 1723 PWs) bands (ev): -7.6295 -7.6295 -5.3712 -5.3712 -4.8766 -4.8766 -4.8700 -4.8700 -3.1613 -3.1613 -2.7143 -2.7143 -0.2498 -0.2498 1.7636 1.7636 2.0237 2.0237 2.0664 2.0664 3.0065 3.0065 3.2277 3.2277 3.2861 3.2861 4.4443 4.4443 5.0841 5.0841 5.2052 5.2052 5.7722 5.7722 6.2021 6.2021 6.4563 6.4563 7.3964 7.3964 k = 0.0000 0.1897-0.0000 ( 1723 PWs) bands (ev): -7.6055 -7.6055 -5.4480 -5.4480 -4.8744 -4.8744 -4.8672 -4.8672 -3.1538 -3.1538 -2.6392 -2.6392 -0.2275 -0.2275 1.7060 1.7060 2.0047 2.0047 2.0508 2.0508 2.9509 2.9509 3.2200 3.2200 3.2791 3.2791 4.3360 4.3360 5.0469 5.0469 5.1655 5.1655 5.8112 5.8112 6.3264 6.3264 6.5314 6.5314 7.4759 7.4759 k = 0.0000 0.2069-0.0000 ( 1727 PWs) bands (ev): -7.5793 -7.5793 -5.5262 -5.5262 -4.8721 -4.8721 -4.8644 -4.8644 -3.1459 -3.1459 -2.5638 -2.5638 -0.2036 -0.2036 1.6479 1.6479 1.9842 1.9842 2.0335 2.0335 2.8948 2.8948 3.2155 3.2155 3.2754 3.2754 4.2272 4.2272 5.0049 5.0049 5.1201 5.1201 5.8511 5.8511 6.4560 6.4560 6.6109 6.6109 7.5659 7.5659 k = 0.0000 0.2241-0.0000 ( 1731 PWs) bands (ev): -7.5508 -7.5508 -5.6053 -5.6053 -4.8697 -4.8697 -4.8615 -4.8615 -3.1376 -3.1376 -2.4887 -2.4887 -0.1781 -0.1781 1.5899 1.5899 1.9623 1.9623 2.0146 2.0146 2.8391 2.8391 3.2145 3.2145 3.2751 3.2751 4.1186 4.1186 4.9585 4.9585 5.0697 5.0697 5.8919 5.8919 6.5874 6.5874 6.6972 6.6972 7.6634 7.6634 k = 0.0000 0.2414-0.0000 ( 1719 PWs) bands (ev): -7.5201 -7.5201 -5.6849 -5.6849 -4.8672 -4.8672 -4.8585 -4.8585 -3.1291 -3.1291 -2.4146 -2.4146 -0.1511 -0.1511 1.5328 1.5328 1.9396 1.9396 1.9946 1.9946 2.7846 2.7846 3.2170 3.2170 3.2786 3.2786 4.0112 4.0112 4.9085 4.9085 5.0152 5.0152 5.9340 5.9340 6.7115 6.7115 6.7989 6.7989 7.7214 7.7214 k = 0.0000 0.2586-0.0000 ( 1707 PWs) bands (ev): -7.4871 -7.4871 -5.7645 -5.7645 -4.8646 -4.8646 -4.8555 -4.8555 -3.1205 -3.1205 -2.3422 -2.3422 -0.1229 -0.1229 1.4770 1.4770 1.9161 1.9161 1.9736 1.9736 2.7317 2.7317 3.2230 3.2230 3.2856 3.2856 3.9055 3.9055 4.8556 4.8556 4.9576 4.9576 5.9769 5.9769 6.8157 6.8157 6.9266 6.9266 7.6919 7.6919 k = 0.0000 0.2759-0.0000 ( 1723 PWs) bands (ev): -7.4521 -7.4521 -5.8441 -5.8441 -4.8622 -4.8622 -4.8526 -4.8526 -3.1120 -3.1120 -2.2721 -2.2721 -0.0938 -0.0938 1.4231 1.4231 1.8923 1.8923 1.9521 1.9521 2.6811 2.6811 3.2319 3.2319 3.2958 3.2958 3.8016 3.8016 4.8004 4.8004 4.8974 4.8974 6.0207 6.0207 6.9064 6.9064 7.0722 7.0722 7.6414 7.6414 k = 0.0000 0.2931-0.0000 ( 1727 PWs) bands (ev): -7.4149 -7.4149 -5.9232 -5.9232 -4.8597 -4.8597 -4.8497 -4.8497 -3.1034 -3.1034 -2.2047 -2.2047 -0.0640 -0.0640 1.3715 1.3715 1.8686 1.8686 1.9303 1.9303 2.6334 2.6334 3.2433 3.2433 3.3091 3.3091 3.7018 3.7018 4.7437 4.7437 4.8358 4.8358 6.0657 6.0657 6.9924 6.9924 7.2262 7.2262 7.5825 7.5825 k = 0.0000 0.3103-0.0000 ( 1727 PWs) bands (ev): -7.3757 -7.3757 -6.0016 -6.0016 -4.8572 -4.8572 -4.8469 -4.8469 -3.0951 -3.0951 -2.1406 -2.1406 -0.0340 -0.0340 1.3226 1.3226 1.8452 1.8452 1.9088 1.9088 2.5891 2.5891 3.2562 3.2562 3.3251 3.3251 3.6072 3.6072 4.6868 4.6868 4.7738 4.7738 6.1122 6.1122 7.0756 7.0756 7.3845 7.3845 7.5193 7.5193 k = 0.0000 0.3276-0.0000 ( 1727 PWs) bands (ev): -7.3343 -7.3343 -6.0791 -6.0791 -4.8549 -4.8549 -4.8442 -4.8442 -3.0869 -3.0869 -2.0802 -2.0802 -0.0040 -0.0040 1.2769 1.2769 1.8227 1.8227 1.8878 1.8878 2.5487 2.5487 3.2681 3.2681 3.3429 3.3429 3.5208 3.5208 4.6300 4.6300 4.7119 4.7119 6.1602 6.1602 7.1554 7.1554 7.4505 7.4505 7.5495 7.5495 k = 0.0000 0.3448-0.0000 ( 1727 PWs) bands (ev): -7.2909 -7.2909 -6.1555 -6.1555 -4.8527 -4.8527 -4.8416 -4.8416 -3.0792 -3.0792 -2.0241 -2.0241 0.0255 0.0255 1.2345 1.2345 1.8013 1.8013 1.8677 1.8677 2.5125 2.5125 3.2719 3.2719 3.3607 3.3607 3.4516 3.4516 4.5743 4.5743 4.6508 4.6508 6.2095 6.2095 7.2281 7.2281 7.3884 7.3884 7.7122 7.7122 k = 0.0000 0.3621-0.0000 ( 1719 PWs) bands (ev): -7.2456 -7.2456 -6.2306 -6.2306 -4.8506 -4.8506 -4.8392 -4.8392 -3.0719 -3.0719 -1.9726 -1.9726 0.0540 0.0540 1.1958 1.1958 1.7813 1.7813 1.8488 1.8488 2.4808 2.4808 3.2507 3.2507 3.3740 3.3740 3.4204 3.4204 4.5203 4.5203 4.5913 4.5913 6.2604 6.2604 7.2645 7.2645 7.3576 7.3576 7.8767 7.8767 k = 0.0000 0.3793-0.0000 ( 1719 PWs) bands (ev): -7.1984 -7.1984 -6.3044 -6.3044 -4.8487 -4.8487 -4.8370 -4.8370 -3.0653 -3.0653 -1.9262 -1.9262 0.0810 0.0810 1.1611 1.1611 1.7631 1.7631 1.8315 1.8315 2.4539 2.4539 3.1998 3.1998 3.3860 3.3860 3.4284 3.4284 4.4690 4.4690 4.5341 4.5341 6.3129 6.3129 7.2193 7.2193 7.4036 7.4036 8.0400 8.0400 k = 0.0000 0.3966-0.0000 ( 1711 PWs) bands (ev): -7.1495 -7.1495 -6.3764 -6.3764 -4.8470 -4.8470 -4.8351 -4.8351 -3.0592 -3.0592 -1.8852 -1.8852 0.1059 0.1059 1.1305 1.1305 1.7467 1.7467 1.8160 1.8160 2.4318 2.4318 3.1386 3.1386 3.4037 3.4037 3.4486 3.4486 4.4215 4.4215 4.4803 4.4803 6.3668 6.3668 7.1535 7.1535 7.4651 7.4651 8.2005 8.2005 k = 0.0000 0.4138-0.0000 ( 1703 PWs) bands (ev): -7.0991 -7.0991 -6.4464 -6.4464 -4.8455 -4.8455 -4.8334 -4.8334 -3.0540 -3.0540 -1.8499 -1.8499 0.1282 0.1282 1.1044 1.1044 1.7326 1.7326 1.8025 1.8025 2.4144 2.4144 3.0792 3.0792 3.4245 3.4245 3.4706 3.4706 4.3787 4.3787 4.4304 4.4304 6.4223 6.4223 7.0851 7.0851 7.5232 7.5232 8.3550 8.3550 k = 0.0000 0.4310-0.0000 ( 1710 PWs) bands (ev): -7.0476 -7.0476 -6.5141 -6.5141 -4.8443 -4.8443 -4.8320 -4.8320 -3.0496 -3.0496 -1.8206 -1.8206 0.1473 0.1473 1.0827 1.0827 1.7208 1.7208 1.7911 1.7911 2.4015 2.4015 3.0264 3.0264 3.4452 3.4452 3.4915 3.4915 4.3418 4.3418 4.3858 4.3858 6.4787 6.4787 7.0167 7.0167 7.5740 7.5740 8.4997 8.4997 k = 0.0000 0.4483-0.0000 ( 1706 PWs) bands (ev): -6.9959 -6.9959 -6.5785 -6.5785 -4.8433 -4.8433 -4.8309 -4.8309 -3.0461 -3.0461 -1.7976 -1.7976 0.1628 0.1628 1.0659 1.0659 1.7114 1.7114 1.7822 1.7822 2.3926 2.3926 2.9829 2.9829 3.4640 3.4640 3.5098 3.5098 4.3123 4.3123 4.3478 4.3478 6.5357 6.5357 6.9501 6.9501 7.6157 7.6157 8.6288 8.6288 k = 0.0000 0.4655-0.0000 ( 1706 PWs) bands (ev): -6.9459 -6.9459 -6.6374 -6.6374 -4.8425 -4.8425 -4.8301 -4.8301 -3.0436 -3.0436 -1.7810 -1.7810 0.1741 0.1741 1.0537 1.0537 1.7047 1.7047 1.7757 1.7757 2.3869 2.3869 2.9503 2.9503 3.4791 3.4791 3.5241 3.5241 4.2914 4.2914 4.3179 4.3179 6.5919 6.5919 6.8869 6.8869 7.6467 7.6467 8.7335 8.7335 k = 0.0000 0.4828-0.0000 ( 1686 PWs) bands (ev): -6.9035 -6.9035 -6.6852 -6.6852 -4.8420 -4.8420 -4.8295 -4.8295 -3.0419 -3.0419 -1.7710 -1.7710 0.1811 0.1811 1.0464 1.0464 1.7007 1.7007 1.7718 1.7718 2.3839 2.3839 2.9302 2.9302 3.4890 3.4890 3.5332 3.5332 4.2799 4.2799 4.2978 4.2978 6.6424 6.6424 6.8322 6.8322 7.6659 7.6659 8.8035 8.8035 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.8844 -6.8844 -6.7061 -6.7061 -4.8419 -4.8419 -4.8293 -4.8293 -3.0414 -3.0414 -1.7676 -1.7676 0.1834 0.1834 1.0439 1.0439 1.6993 1.6993 1.7705 1.7705 2.3830 2.3830 2.9233 2.9233 3.4924 3.4924 3.5363 3.5363 4.2767 4.2767 4.2902 4.2902 6.6677 6.6677 6.8055 6.8055 7.6724 7.6724 8.8282 8.8282 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.8844 -6.8844 -6.7061 -6.7061 -4.8419 -4.8419 -4.8293 -4.8293 -3.0414 -3.0414 -1.7676 -1.7676 0.1834 0.1834 1.0439 1.0439 1.6993 1.6993 1.7705 1.7705 2.3830 2.3830 2.9233 2.9233 3.4924 3.4924 3.5363 3.5363 4.2767 4.2767 4.2902 4.2902 6.6677 6.6677 6.8055 6.8055 7.6724 7.6724 8.8282 8.8282 k = 0.0172 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.8834 -6.8834 -6.7053 -6.7052 -4.8444 -4.8442 -4.8318 -4.8315 -3.0387 -3.0379 -1.7678 -1.7664 0.1792 0.1805 1.0411 1.0427 1.6951 1.7043 1.7715 1.7726 2.3874 2.3939 2.9166 2.9216 3.4840 3.4980 3.5334 3.5386 4.2702 4.2762 4.2894 4.2911 6.6722 6.6793 6.8123 6.8145 7.6751 7.6751 8.8196 8.8258 k = 0.0345 0.5000-0.0000 ( 1698 PWs) bands (ev): -6.8805 -6.8805 -6.7027 -6.7024 -4.8520 -4.8518 -4.8389 -4.8381 -3.0298 -3.0283 -1.7670 -1.7642 0.1679 0.1706 1.0344 1.0376 1.6876 1.7066 1.7789 1.7823 2.4068 2.4189 2.9017 2.9115 3.4694 3.4992 3.5332 3.5409 4.2583 4.2610 4.2875 4.2996 6.6925 6.7064 6.8346 6.8390 7.6832 7.6832 8.8004 8.8123 k = 0.0517 0.5000-0.0000 ( 1706 PWs) bands (ev): -6.8757 -6.8756 -6.6983 -6.6978 -4.8654 -4.8653 -4.8496 -4.8481 -3.0150 -3.0127 -1.7652 -1.7610 0.1499 0.1539 1.0249 1.0296 1.6727 1.6989 1.8004 1.8051 2.4398 2.4562 2.8793 2.8934 3.4464 3.4901 3.5383 3.5488 4.2362 4.2368 4.2903 4.3121 6.7277 6.7483 6.8721 6.8787 7.6964 7.6965 8.7715 8.7883 k = 0.0690 0.5000-0.0000 ( 1710 PWs) bands (ev): -6.8688 -6.8687 -6.6920 -6.6914 -4.8848 -4.8846 -4.8631 -4.8610 -2.9944 -2.9913 -1.7623 -1.7568 0.1253 0.1305 1.0137 1.0197 1.6513 1.6819 1.8365 1.8408 2.4840 2.5034 2.8503 2.8679 3.4149 3.4681 3.5481 3.5639 4.2045 4.2067 4.2989 4.3274 6.7766 6.8036 6.9237 6.9328 7.7144 7.7149 8.7338 8.7546 k = 0.0862 0.5000-0.0000 ( 1706 PWs) bands (ev): -6.8601 -6.8600 -6.6840 -6.6832 -4.9098 -4.9094 -4.8795 -4.8767 -2.9683 -2.9646 -1.7584 -1.7517 0.0943 0.1007 1.0019 1.0090 1.6263 1.6595 1.8836 1.8872 2.5374 2.5584 2.8153 2.8357 3.3758 3.4350 3.5609 3.5838 4.1687 4.1707 4.3128 4.3455 6.8376 6.8709 6.9884 7.0001 7.7366 7.7378 8.6887 8.7126 k = 0.1034 0.5000-0.0000 ( 1706 PWs) bands (ev): -6.8494 -6.8492 -6.6742 -6.6733 -4.9397 -4.9392 -4.8988 -4.8955 -2.9373 -2.9329 -1.7536 -1.7457 0.0576 0.0650 0.9904 0.9985 1.5997 1.6347 1.9392 1.9421 2.5976 2.6186 2.7761 2.7981 3.3298 3.3923 3.5745 3.6058 4.1318 4.1319 4.3314 4.3661 6.9088 6.9480 7.0648 7.0796 7.7623 7.7647 8.6372 8.6633 k = 0.1207 0.5000-0.0000 ( 1708 PWs) bands (ev): -6.8368 -6.8366 -6.6626 -6.6615 -4.9739 -4.9734 -4.9209 -4.9172 -2.9018 -2.8967 -1.7479 -1.7390 0.0153 0.0238 0.9803 0.9892 1.5733 1.6094 2.0017 2.0039 2.6618 2.6782 2.7376 2.7568 3.2776 3.3416 3.5861 3.6272 4.0942 4.0977 4.3538 4.3890 6.9883 7.0334 7.1510 7.1698 7.7907 7.7951 8.5807 8.6084 k = 0.1379 0.5000-0.0000 ( 1708 PWs) bands (ev): -6.8223 -6.8221 -6.6493 -6.6481 -5.0119 -5.0114 -4.9459 -4.9417 -2.8621 -2.8564 -1.7413 -1.7315 -0.0319 -0.0225 0.9720 0.9817 1.5478 1.5847 2.0700 2.0715 2.6747 2.6982 2.7431 2.7619 3.2202 3.2840 3.5926 3.6446 4.0625 4.0711 4.3795 4.4139 7.0741 7.1251 7.2455 7.2695 7.8208 7.8286 8.5207 8.5495 k = 0.1552 0.5000-0.0000 ( 1708 PWs) bands (ev): -6.8059 -6.8056 -6.6344 -6.6330 -5.0532 -5.0527 -4.9734 -4.9689 -2.8187 -2.8124 -1.7339 -1.7234 -0.0837 -0.0735 0.9662 0.9766 1.5239 1.5612 2.1430 2.1435 2.6277 2.6543 2.8084 2.8284 3.1586 3.2213 3.5908 3.6535 4.0426 4.0562 4.4075 4.4405 7.1640 7.2210 7.3459 7.3774 7.8516 7.8647 8.4584 8.4882 k = 0.1724 0.5000-0.0000 ( 1704 PWs) bands (ev): -6.7875 -6.7873 -6.6178 -6.6163 -5.0973 -5.0968 -5.0033 -4.9985 -2.7719 -2.7650 -1.7259 -1.7147 -0.1396 -0.1286 0.9631 0.9741 1.5021 1.5396 2.2189 2.2200 2.5769 2.6027 2.8788 2.8964 3.0937 3.1544 3.5798 3.6513 4.0394 4.0561 4.4373 4.4682 7.2557 7.3188 7.4493 7.4918 7.8821 7.9042 8.3955 8.4267 k = 0.1897 0.5000-0.0000 ( 1704 PWs) bands (ev): -6.7674 -6.7671 -6.5996 -6.5980 -5.1438 -5.1434 -5.0355 -5.0304 -2.7222 -2.7148 -1.7172 -1.7055 -0.1990 -0.1874 0.9631 0.9745 1.4827 1.5200 2.2953 2.3001 2.5263 2.5489 2.9451 2.9606 3.0277 3.0849 3.5620 3.6394 4.0540 4.0709 4.4682 4.4968 7.3463 7.4154 7.5506 7.6100 7.9125 7.9493 8.3334 8.3670 k = 0.2069 0.5000-0.0000 ( 1708 PWs) bands (ev): -6.7454 -6.7452 -6.5799 -6.5781 -5.1924 -5.1920 -5.0697 -5.0644 -2.6698 -2.6618 -1.7080 -1.6959 -0.2618 -0.2496 0.9662 0.9781 1.4656 1.5027 2.3647 2.3824 2.4841 2.4940 2.9512 3.0038 3.0127 3.0268 3.5440 3.6246 4.0834 4.0983 4.4997 4.5260 7.4322 7.5066 7.6426 7.7260 7.9461 8.0049 8.2741 8.3121 k = 0.2241 0.5000-0.0000 ( 1704 PWs) bands (ev): -6.7217 -6.7213 -6.5587 -6.5568 -5.2427 -5.2423 -5.1056 -5.1001 -2.6149 -2.6064 -1.6984 -1.6861 -0.3272 -0.3145 0.9726 0.9850 1.4512 1.4878 2.3794 2.4340 2.4707 2.4977 2.8835 2.9382 3.0562 3.0629 3.5351 3.6165 4.1235 4.1354 4.5314 4.5552 7.5088 7.5861 7.7164 7.8228 7.9984 8.0793 8.2208 8.2667 k = 0.2414 0.5000-0.0000 ( 1700 PWs) bands (ev): -6.6961 -6.6957 -6.5361 -6.5341 -5.2943 -5.2940 -5.1430 -5.1374 -2.5578 -2.5489 -1.6884 -1.6760 -0.3952 -0.3821 0.9824 0.9951 1.4394 1.4753 2.3366 2.3796 2.5536 2.5692 2.8142 2.8660 3.0801 3.0864 3.5450 3.6238 4.1708 4.1794 4.5629 4.5842 7.5702 7.6443 7.7677 7.8750 8.0931 8.1761 8.1771 8.2358 k = 0.2586 0.5000-0.0000 ( 1700 PWs) bands (ev): -6.6688 -6.6684 -6.5123 -6.5102 -5.3469 -5.3467 -5.1816 -5.1759 -2.4988 -2.4895 -1.6782 -1.6659 -0.4651 -0.4516 0.9956 1.0086 1.4301 1.4652 2.2836 2.3230 2.6362 2.6499 2.7481 2.7957 3.0789 3.0878 3.5785 3.6514 4.2228 4.2283 4.5939 4.6127 7.6094 7.6718 7.7995 7.8915 8.1417 8.2200 8.2226 8.2951 k = 0.2759 0.5000-0.0000 ( 1694 PWs) bands (ev): -6.6397 -6.6394 -6.4873 -6.4850 -5.4004 -5.4002 -5.2211 -5.2155 -2.4379 -2.4282 -1.6678 -1.6558 -0.5368 -0.5230 1.0122 1.0255 1.4233 1.4574 2.2286 2.2663 2.6617 2.7024 2.7406 2.7569 3.0570 3.0697 3.6322 3.6976 4.2777 4.2804 4.6241 4.6405 7.6233 7.6690 7.8147 7.8900 8.1188 8.2256 8.3590 8.4267 k = 0.2931 0.5000-0.0000 ( 1698 PWs) bands (ev): -6.6091 -6.6087 -6.4613 -6.4589 -5.4544 -5.4543 -5.2613 -5.2557 -2.3755 -2.3654 -1.6576 -1.6459 -0.6100 -0.5959 1.0320 1.0456 1.4188 1.4518 2.1729 2.2094 2.6022 2.6467 2.8194 2.8282 3.0219 3.0379 3.6988 3.7570 4.3339 4.3343 4.6532 4.6671 7.6139 7.6441 7.8139 7.8764 8.1005 8.2318 8.5000 8.5669 k = 0.3103 0.5000-0.0000 ( 1694 PWs) bands (ev): -6.5768 -6.5764 -6.4344 -6.4319 -5.5087 -5.5086 -5.3018 -5.2963 -2.3115 -2.3010 -1.6475 -1.6363 -0.6842 -0.6700 1.0551 1.0689 1.4165 1.4481 2.1171 2.1526 2.5397 2.5817 2.9025 2.9103 2.9798 2.9981 3.7725 3.8241 4.3891 4.3906 4.6812 4.6927 7.5883 7.6067 7.8008 7.8539 8.0779 8.2249 8.6148 8.7068 k = 0.3276 0.5000-0.0000 ( 1698 PWs) bands (ev): -6.5430 -6.5426 -6.4068 -6.4043 -5.5631 -5.5631 -5.3422 -5.3368 -2.2462 -2.2353 -1.6377 -1.6272 -0.7595 -0.7451 1.0814 1.0955 1.4161 1.4462 2.0613 2.0957 2.4799 2.5190 2.9347 2.9542 2.9841 2.9913 3.8489 3.8945 4.4437 4.4467 4.7077 4.7168 7.5537 7.5631 7.7796 7.8251 8.0439 8.1952 8.6194 8.6904 k = 0.3448 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.5077 -6.5073 -6.3788 -6.3763 -5.6174 -5.6173 -5.3822 -5.3769 -2.1795 -2.1683 -1.6281 -1.6184 -0.8353 -0.8209 1.1108 1.1251 1.4175 1.4457 2.0055 2.0388 2.4243 2.4602 2.8897 2.9095 3.0627 3.0692 3.9251 3.9655 4.4974 4.5012 4.7330 4.7395 7.5156 7.5180 7.7539 7.7930 7.9972 8.1438 8.5776 8.6344 k = 0.3621 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.4710 -6.4706 -6.3508 -6.3482 -5.6714 -5.6713 -5.4212 -5.4162 -2.1117 -2.1002 -1.6192 -1.6103 -0.9117 -0.8972 1.1431 1.1577 1.4204 1.4465 1.9498 1.9816 2.3735 2.4059 2.8462 2.8656 3.1370 3.1431 3.9989 4.0342 4.5490 4.5531 4.7567 4.7606 7.4742 7.4776 7.7259 7.7595 7.9399 8.0771 8.5291 8.5771 k = 0.3793 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.4332 -6.4328 -6.3232 -6.3206 -5.7247 -5.7246 -5.4588 -5.4541 -2.0429 -2.0311 -1.6110 -1.6030 -0.9884 -0.9739 1.1783 1.1931 1.4244 1.4481 1.8941 1.9243 2.3281 2.3568 2.8055 2.8239 3.2062 3.2117 4.0685 4.0990 4.5975 4.6012 4.7790 4.7802 7.4339 7.4425 7.6979 7.7263 7.8764 8.0021 8.4803 8.5211 k = 0.3966 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.3943 -6.3939 -6.2964 -6.2939 -5.7772 -5.7771 -5.4944 -5.4900 -1.9730 -1.9610 -1.6034 -1.5965 -1.0651 -1.0506 1.2162 1.2312 1.4292 1.4503 1.8385 1.8669 2.2885 2.3133 2.7686 2.7855 3.2692 3.2740 4.1324 4.1582 4.6417 4.6443 4.7984 4.8000 7.3990 7.4121 7.6712 7.6949 7.8110 7.9243 8.4338 8.4682 k = 0.4138 0.5000-0.0000 ( 1688 PWs) bands (ev): -6.3547 -6.3543 -6.2711 -6.2689 -5.8285 -5.8283 -5.5270 -5.5232 -1.9025 -1.8903 -1.5967 -1.5910 -1.1417 -1.1273 1.2564 1.2716 1.4345 1.4525 1.7832 1.8097 2.2552 2.2759 2.7364 2.7512 3.3248 3.3290 4.1892 4.2105 4.6802 4.6813 4.8157 4.8197 7.3702 7.3871 7.6470 7.6661 7.7477 7.8477 8.3916 8.4199 k = 0.4310 0.5000-0.0000 ( 1690 PWs) bands (ev): -6.3149 -6.3145 -6.2483 -6.2462 -5.8779 -5.8776 -5.5560 -5.5526 -1.8313 -1.8190 -1.5910 -1.5866 -1.2178 -1.2035 1.2987 1.3141 1.4398 1.4546 1.7286 1.7531 2.2281 2.2447 2.7094 2.7218 3.3722 3.3756 4.2378 4.2547 4.7113 4.7117 4.8322 4.8379 7.3487 7.3681 7.6264 7.6409 7.6899 7.7754 8.3554 8.3778 k = 0.4483 0.5000-0.0000 ( 1694 PWs) bands (ev): -6.2760 -6.2756 -6.2287 -6.2270 -5.9244 -5.9241 -5.5801 -5.5775 -1.7599 -1.7477 -1.5861 -1.5832 -1.2930 -1.2789 1.3425 1.3580 1.4449 1.4561 1.6754 1.6978 2.2075 2.2199 2.6882 2.6979 3.4103 3.4129 4.2772 4.2897 4.7340 4.7354 4.8476 4.8537 7.3348 7.3546 7.6101 7.6195 7.6429 7.7110 8.3263 8.3430 k = 0.4655 0.5000-0.0000 ( 1692 PWs) bands (ev): -6.2400 -6.2397 -6.2135 -6.2123 -5.9657 -5.9655 -5.5983 -5.5965 -1.6891 -1.6775 -1.5822 -1.5809 -1.3662 -1.3526 1.3867 1.4015 1.4494 1.4568 1.6254 1.6450 2.1933 2.2016 2.6733 2.6799 3.4384 3.4402 4.3067 4.3150 4.7497 4.7513 4.8608 4.8660 7.3282 7.3452 7.5985 7.6008 7.6120 7.6573 8.3056 8.3167 k = 0.4828 0.5000-0.0000 ( 1692 PWs) bands (ev): -6.2117 -6.2115 -6.2037 -6.2031 -5.9971 -5.9970 -5.6096 -5.6086 -1.6224 -1.6139 -1.5799 -1.5784 -1.4327 -1.4210 1.4280 1.4392 1.4534 1.4564 1.5838 1.5982 2.1857 2.1898 2.6649 2.6683 3.4557 3.4566 4.3253 4.3295 4.7591 4.7601 4.8704 4.8733 7.3280 7.3380 7.5884 7.5923 7.5978 7.6170 8.2940 8.2995 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -6.2004 -6.2004 -6.1998 -6.1998 -6.0096 -6.0096 -5.6131 -5.6131 -1.5858 -1.5858 -1.5740 -1.5740 -1.4643 -1.4643 1.4542 1.4542 1.4543 1.4543 1.5701 1.5701 2.1845 2.1845 2.6632 2.6632 3.4618 3.4618 4.3329 4.3329 4.7625 4.7625 4.8748 4.8748 7.3320 7.3320 7.5911 7.5911 7.5941 7.5941 8.2919 8.2919 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -6.2004 -6.2004 -6.1998 -6.1998 -6.0096 -6.0096 -5.6131 -5.6131 -1.5858 -1.5858 -1.5740 -1.5740 -1.4643 -1.4643 1.4542 1.4542 1.4543 1.4543 1.5701 1.5701 2.1845 2.1845 2.6632 2.6632 3.4618 3.4618 4.3329 4.3329 4.7625 4.7625 4.8748 4.8748 7.3320 7.3320 7.5911 7.5911 7.5941 7.5941 8.2919 8.2919 k = 0.4878 0.4878-0.0000 ( 1692 PWs) bands (ev): -6.2159 -6.2156 -6.1990 -6.1989 -5.9975 -5.9973 -5.6096 -5.6086 -1.6228 -1.6127 -1.5810 -1.5784 -1.4324 -1.4211 1.4257 1.4404 1.4555 1.4557 1.5840 1.5977 2.1856 2.1898 2.6649 2.6683 3.4557 3.4566 4.3254 4.3295 4.7586 4.7599 4.8708 4.8735 7.3275 7.3382 7.5826 7.5944 7.6078 7.6110 8.2941 8.2996 k = 0.4756 0.4756-0.0000 ( 1692 PWs) bands (ev): -6.2544 -6.2538 -6.1955 -6.1954 -5.9694 -5.9688 -5.5980 -5.5961 -1.6888 -1.6749 -1.5843 -1.5827 -1.3653 -1.3526 1.3808 1.4005 1.4579 1.4589 1.6247 1.6421 2.1932 2.2015 2.6734 2.6801 3.4385 3.4402 4.3071 4.3151 4.7437 4.7482 4.8665 4.8699 7.3232 7.3444 7.5783 7.6126 7.6382 7.6432 8.3063 8.3172 k = 0.4634 0.4634-0.0000 ( 1690 PWs) bands (ev): -6.3041 -6.3034 -6.1896 -6.1894 -5.9366 -5.9357 -5.5787 -5.5758 -1.7582 -1.7430 -1.5896 -1.5882 -1.2914 -1.2789 1.3324 1.3541 1.4622 1.4639 1.6721 1.6903 2.2067 2.2194 2.6888 2.6990 3.4108 3.4131 4.2792 4.2907 4.7110 4.7206 4.8698 4.8718 7.3161 7.3465 7.5820 7.6401 7.6802 7.6975 8.3297 8.3454 k = 0.4512 0.4512-0.0000 ( 1690 PWs) bands (ev): -6.3592 -6.3585 -6.1814 -6.1812 -5.9045 -5.9031 -5.5520 -5.5482 -1.8274 -1.8113 -1.5971 -1.5957 -1.2156 -1.2035 1.2842 1.3070 1.4684 1.4707 1.7205 1.7389 2.2257 2.2430 2.7114 2.7249 3.3736 3.3763 4.2429 4.2575 4.6597 4.6745 4.8831 4.8831 7.3036 7.3398 7.5948 7.6718 7.7387 7.7686 8.3656 8.3853 k = 0.4390 0.4390-0.0000 ( 1694 PWs) bands (ev): -6.4173 -6.4165 -6.1709 -6.1706 -5.8747 -5.8729 -5.5190 -5.5144 -1.8955 -1.8788 -1.6069 -1.6054 -1.1392 -1.1277 1.2376 1.2613 1.4763 1.4793 1.7685 1.7869 2.2496 2.2716 2.7415 2.7582 3.3277 3.3307 4.1999 4.2172 4.5937 4.6132 4.9024 4.9040 7.2842 7.3227 7.6143 7.7038 7.8107 7.8538 8.4156 8.4376 k = 0.4268 0.4268-0.0000 ( 1694 PWs) bands (ev): -6.4768 -6.4760 -6.1580 -6.1577 -5.8473 -5.8452 -5.4809 -5.4756 -1.9619 -1.9446 -1.6190 -1.6174 -1.0629 -1.0520 1.1936 1.2179 1.4861 1.4897 1.8156 1.8341 2.2776 2.3043 2.7791 2.7987 3.2746 3.2775 4.1522 4.1716 4.5175 4.5411 4.9274 4.9302 7.2582 7.2964 7.6361 7.7325 7.8914 7.9494 8.4807 8.5031 k = 0.4146 0.4146-0.0000 ( 1694 PWs) bands (ev): -6.5370 -6.5363 -6.1428 -6.1424 -5.8218 -5.8195 -5.4393 -5.4333 -2.0264 -2.0087 -1.6336 -1.6318 -0.9873 -0.9770 1.1529 1.1776 1.4976 1.5018 1.8620 1.8807 2.3090 2.3404 2.8244 2.8465 3.2154 3.2180 4.1010 4.1223 4.4344 4.4616 4.9562 4.9599 7.2266 7.2631 7.6556 7.7549 7.9742 8.0503 8.5608 8.5812 k = 0.4024 0.4024-0.0000 ( 1700 PWs) bands (ev): -6.5975 -6.5968 -6.1253 -6.1249 -5.7976 -5.7950 -5.3955 -5.3890 -2.0890 -2.0709 -1.6507 -1.6487 -0.9129 -0.9032 1.1155 1.1407 1.5107 1.5157 1.9079 1.9271 2.3432 2.3790 2.8770 2.9009 3.1512 3.1535 4.0476 4.0704 4.3473 4.3781 4.9873 4.9918 7.1892 7.2237 7.6692 7.7685 8.0496 8.1486 8.6538 8.6703 k = 0.3902 0.3902-0.0000 ( 1702 PWs) bands (ev): -6.6577 -6.6570 -6.1056 -6.1051 -5.7738 -5.7711 -5.3508 -5.3437 -2.1493 -2.1308 -1.6704 -1.6683 -0.8400 -0.8310 1.0826 1.1081 1.5255 1.5312 1.9538 1.9735 2.3797 2.4197 2.9363 2.9613 3.0835 3.0852 3.9932 4.0173 4.2586 4.2930 5.0200 5.0251 7.1485 7.1807 7.6761 7.7735 8.1045 8.2304 8.7568 8.7672 k = 0.3780 0.3780-0.0000 ( 1702 PWs) bands (ev): -6.7174 -6.7168 -6.0835 -6.0830 -5.7500 -5.7472 -5.3060 -5.2986 -2.2073 -2.1887 -1.6929 -1.6906 -0.7693 -0.7609 1.0541 1.0799 1.5419 1.5484 2.0002 2.0206 2.4185 2.4624 3.0012 3.0134 3.0143 3.0265 3.9387 3.9639 4.1708 4.2091 5.0533 5.0589 7.1046 7.1348 7.6755 7.7699 8.1239 8.2721 8.7721 8.8639 k = 0.3659 0.3659-0.0000 ( 1702 PWs) bands (ev): -6.7764 -6.7758 -6.0593 -6.0587 -5.7258 -5.7229 -5.2621 -5.2542 -2.2631 -2.2443 -1.7183 -1.7158 -0.7011 -0.6933 1.0305 1.0564 1.5598 1.5671 2.0472 2.0684 2.4596 2.5071 2.9420 2.9422 3.0702 3.0947 3.8846 3.9110 4.0862 4.1288 5.0867 5.0928 7.0582 7.0866 7.6676 7.7585 8.0990 8.2495 8.7503 8.8733 k = 0.3537 0.3537-0.0000 ( 1702 PWs) bands (ev): -6.8345 -6.8340 -6.0328 -6.0322 -5.7009 -5.6980 -5.2196 -5.2114 -2.3166 -2.2977 -1.7467 -1.7440 -0.6359 -0.6288 1.0120 1.0380 1.5790 1.5871 2.0951 2.1171 2.5033 2.5542 2.8698 2.8703 3.1411 3.1638 3.8315 3.8591 4.0075 4.0553 5.1198 5.1264 7.0097 7.0365 7.6529 7.7398 8.0343 8.1697 8.7612 8.8686 k = 0.3415 0.3415-0.0000 ( 1702 PWs) bands (ev): -6.8915 -6.8910 -6.0042 -6.0035 -5.6751 -5.6721 -5.1790 -5.1704 -2.3679 -2.3490 -1.7781 -1.7753 -0.5743 -0.5677 0.9990 1.0250 1.5997 1.6087 2.1438 2.1667 2.5499 2.6042 2.7983 2.7994 3.2106 3.2302 3.7796 3.8086 3.9384 3.9923 5.1518 5.1587 6.9599 6.9852 7.6319 7.7142 7.9424 8.0592 8.7708 8.8587 k = 0.3293 0.3293-0.0000 ( 1710 PWs) bands (ev): -6.9473 -6.9469 -5.9734 -5.9727 -5.6483 -5.6453 -5.1408 -5.1319 -2.4170 -2.3982 -1.8128 -1.8098 -0.5165 -0.5106 0.9917 1.0175 1.6215 1.6315 2.1934 2.2169 2.5995 2.6573 2.7290 2.7304 3.2735 3.2891 3.7298 3.7599 3.8842 3.9447 5.1824 5.1897 6.9089 6.9329 7.6049 7.6814 7.8348 7.9349 8.7592 8.8298 k = 0.3171 0.3171-0.0000 ( 1710 PWs) bands (ev): -7.0017 -7.0013 -5.9406 -5.9398 -5.6205 -5.6173 -5.1051 -5.0959 -2.4640 -2.4453 -1.8506 -1.8475 -0.4631 -0.4578 0.9902 1.0158 1.6445 1.6554 2.2436 2.2675 2.6430 2.6619 2.6724 2.7161 3.3224 3.3340 3.6827 3.7134 3.8524 3.9190 5.2114 5.2191 6.8572 6.8802 7.5723 7.6388 7.7222 7.8049 8.7217 8.7765 k = 0.3049 0.3049-0.0000 ( 1714 PWs) bands (ev): -7.0547 -7.0544 -5.9057 -5.9049 -5.5915 -5.5883 -5.0721 -5.0627 -2.5089 -2.4906 -1.8918 -1.8886 -0.4145 -0.4098 0.9947 1.0200 1.6685 1.6804 2.2941 2.3176 2.5940 2.5984 2.7162 2.7774 3.3492 3.3586 3.6389 3.6693 3.8511 3.9211 5.2384 5.2465 6.8050 6.8270 7.5338 7.5664 7.6289 7.6732 8.6583 8.6871 k = 0.2927 0.2927-0.0000 ( 1716 PWs) bands (ev): -7.1062 -7.1059 -5.8688 -5.8679 -5.5614 -5.5582 -5.0421 -5.0326 -2.5521 -2.5342 -1.9363 -1.9330 -0.3709 -0.3667 1.0054 1.0302 1.6933 1.7064 2.3444 2.3660 2.5359 2.5381 2.7788 2.8439 3.3515 3.3620 3.5985 3.6278 3.8832 3.9528 5.2636 5.2722 6.7522 6.7735 7.4524 7.4869 7.5444 7.5692 8.5572 8.5854 k = 0.2805 0.2805-0.0000 ( 1716 PWs) bands (ev): -7.1560 -7.1558 -5.8300 -5.8291 -5.5303 -5.5270 -5.0151 -5.0055 -2.5935 -2.5761 -1.9839 -1.9805 -0.3326 -0.3289 1.0223 1.0465 1.7188 1.7330 2.3939 2.4063 2.4824 2.4886 2.8462 2.9153 3.3360 3.3505 3.5610 3.5890 3.9419 4.0088 5.2861 5.2952 6.6996 6.7202 7.3287 7.3979 7.4539 7.5135 8.4453 8.4774 k = 0.2683 0.2683-0.0000 ( 1716 PWs) bands (ev): -7.2042 -7.2040 -5.7894 -5.7884 -5.4982 -5.4948 -4.9910 -4.9813 -2.6334 -2.6166 -2.0347 -2.0313 -0.2998 -0.2965 1.0455 1.0689 1.7448 1.7603 2.4026 2.4221 2.4517 2.4888 2.9166 2.9909 3.3127 3.3333 3.5263 3.5531 4.0181 4.0816 5.3061 5.3157 6.6469 6.6671 7.2038 7.2716 7.3974 7.4544 8.3365 8.3735 k = 0.2561 0.2561-0.0000 ( 1708 PWs) bands (ev): -7.2505 -7.2503 -5.7470 -5.7459 -5.4650 -5.4616 -4.9698 -4.9602 -2.6719 -2.6558 -2.0886 -2.0850 -0.2726 -0.2697 1.0748 1.0974 1.7711 1.7879 2.3625 2.3791 2.4962 2.5290 2.9871 3.0686 3.2907 3.3196 3.4947 3.5204 4.1043 4.1646 5.3236 5.3337 6.5941 6.6141 7.0797 7.1440 7.3395 7.3908 8.2331 8.2754 k = 0.2439 0.2439-0.0000 ( 1708 PWs) bands (ev): -7.2950 -7.2949 -5.7029 -5.7018 -5.4310 -5.4276 -4.9515 -4.9419 -2.7092 -2.6939 -2.1453 -2.1417 -0.2510 -0.2485 1.1103 1.1317 1.7977 1.8158 2.3206 2.3363 2.5441 2.5744 3.0502 3.1390 3.2825 3.3191 3.4669 3.4915 4.1960 4.2535 5.3383 5.3489 6.5414 6.5613 6.9573 7.0184 7.2775 7.3227 8.1348 8.1827 k = 0.2317 0.2317-0.0000 ( 1717 PWs) bands (ev): -7.3377 -7.3376 -5.6573 -5.6561 -5.3964 -5.3929 -4.9358 -4.9264 -2.7455 -2.7310 -2.2047 -2.2011 -0.2349 -0.2328 1.1517 1.1718 1.8241 1.8437 2.2821 2.2978 2.5916 2.6203 3.0952 3.1761 3.3141 3.3414 3.4465 3.4685 4.2903 4.3452 5.3501 5.3612 6.4887 6.5087 6.8372 6.8953 7.2114 7.2502 8.0420 8.0957 k = 0.2195 0.2195-0.0000 ( 1713 PWs) bands (ev): -7.3784 -7.3783 -5.6102 -5.6090 -5.3610 -5.3575 -4.9227 -4.9134 -2.7808 -2.7673 -2.2664 -2.2628 -0.2240 -0.2221 1.1987 1.2174 1.8504 1.8714 2.2477 2.2639 2.6385 2.6660 3.1181 3.1791 3.3720 3.3747 3.4536 3.4647 4.3852 4.4378 5.3591 5.3709 6.4359 6.4563 6.7202 6.7756 7.1415 7.1741 7.9555 8.0149 k = 0.2073 0.2073-0.0000 ( 1709 PWs) bands (ev): -7.4171 -7.4170 -5.5618 -5.5606 -5.3252 -5.3217 -4.9118 -4.9028 -2.8154 -2.8028 -2.3302 -2.3266 -0.2180 -0.2164 1.2510 1.2680 1.8761 1.8985 2.2176 2.2345 2.6848 2.7112 3.1269 3.1744 3.3713 3.3924 3.5195 3.5253 4.4793 4.5297 5.3654 5.3778 6.3828 6.4039 6.6068 6.6595 7.0683 7.0951 7.8741 7.9390 k = 0.1951 0.1951-0.0000 ( 1705 PWs) bands (ev): -7.4538 -7.4537 -5.5123 -5.5111 -5.2890 -5.2855 -4.9031 -4.8944 -2.8492 -2.8376 -2.3958 -2.3922 -0.2164 -0.2150 1.3080 1.3233 1.9011 1.9250 2.1918 2.2094 2.7306 2.7560 3.1313 3.1714 3.3583 3.3821 3.6155 3.6257 4.5714 4.6195 5.3689 5.3819 6.3289 6.3512 6.4974 6.5471 6.9924 7.0139 7.7976 7.8664 k = 0.1829 0.1829-0.0000 ( 1715 PWs) bands (ev): -7.4885 -7.4884 -5.4619 -5.4607 -5.2528 -5.2493 -4.8963 -4.8880 -2.8824 -2.8718 -2.4627 -2.4592 -0.2188 -0.2176 1.3691 1.3826 1.9252 1.9505 2.1699 2.1883 2.7759 2.8003 3.1361 3.1724 3.3451 3.3693 3.7236 3.7371 4.6600 4.7058 5.3696 5.3832 6.2735 6.2978 6.3926 6.4388 6.9143 6.9309 7.7240 7.7909 k = 0.1707 0.1707-0.0000 ( 1715 PWs) bands (ev): -7.5210 -7.5210 -5.4108 -5.4095 -5.2166 -5.2132 -4.8911 -4.8832 -2.9148 -2.9052 -2.5305 -2.5271 -0.2246 -0.2236 1.4337 1.4452 1.9482 1.9749 2.1520 2.1712 2.8212 2.8444 3.1434 3.1778 3.3343 3.3583 3.8389 3.8540 4.7443 4.7875 5.3680 5.3823 6.2154 6.2435 6.2942 6.3352 6.8352 6.8476 7.6536 7.7121 k = 0.1585 0.1585-0.0000 ( 1715 PWs) bands (ev): -7.5515 -7.5514 -5.3593 -5.3580 -5.1807 -5.1773 -4.8874 -4.8799 -2.9466 -2.9380 -2.5988 -2.5954 -0.2331 -0.2322 1.5009 1.5104 1.9700 1.9978 2.1376 2.1576 2.8665 2.8884 3.1538 3.1874 3.3263 3.3498 3.9588 3.9746 4.8233 4.8638 5.3643 5.3791 6.1512 6.1872 6.2055 6.2372 6.7554 6.7642 7.5854 7.6346 k = 0.1463 0.1463-0.0000 ( 1727 PWs) bands (ev): -7.5798 -7.5797 -5.3076 -5.3063 -5.1454 -5.1421 -4.8849 -4.8778 -2.9776 -2.9700 -2.6670 -2.6637 -0.2438 -0.2431 1.5699 1.5773 1.9903 2.0192 2.1264 2.1470 2.9121 2.9323 3.1671 3.2005 3.3212 3.3439 4.0818 4.0976 4.8960 4.9334 5.3587 5.3739 6.0765 6.1247 6.1301 6.1481 6.6751 6.6808 7.5196 7.5570 k = 0.1341 0.1341-0.0000 ( 1735 PWs) bands (ev): -7.6059 -7.6059 -5.2562 -5.2549 -5.1110 -5.1078 -4.8834 -4.8768 -3.0076 -3.0009 -2.7345 -2.7314 -0.2562 -0.2556 1.6395 1.6449 2.0091 2.0387 2.1181 2.1392 2.9581 2.9763 3.1831 3.2163 3.3191 3.3407 4.2064 4.2218 4.9616 4.9957 5.3516 5.3671 5.9966 6.0462 6.0635 6.0785 6.5949 6.5980 7.4569 7.4736 k = 0.1220 0.1220-0.0000 ( 1729 PWs) bands (ev): -7.6298 -7.6298 -5.2055 -5.2042 -5.0776 -5.0746 -4.8826 -4.8766 -3.0365 -3.0307 -2.8005 -2.7976 -0.2694 -0.2690 1.7086 1.7121 2.0265 2.0564 2.1125 2.1338 3.0047 3.0205 3.2010 3.2341 3.3200 3.3400 4.3317 4.3463 5.0195 5.0501 5.3441 5.3598 5.9187 5.9647 5.9989 6.0155 6.5152 6.5163 7.3906 7.3984 k = 0.1098 0.1098-0.0000 ( 1721 PWs) bands (ev): -7.6515 -7.6514 -5.1559 -5.1546 -5.0458 -5.0429 -4.8825 -4.8770 -3.0640 -3.0590 -2.8645 -2.8617 -0.2831 -0.2828 1.7761 1.7778 2.0423 2.0720 2.1091 2.1303 3.0517 3.0648 3.2201 3.2528 3.3237 3.3416 4.4562 4.4697 5.0693 5.0961 5.3362 5.3518 5.8457 5.8879 5.9336 5.9514 6.4359 6.4363 7.3182 7.3441 k = 0.0976 0.0976-0.0000 ( 1727 PWs) bands (ev): -7.6709 -7.6709 -5.1082 -5.1069 -5.0158 -5.0131 -4.8829 -4.8780 -3.0900 -3.0858 -2.9258 -2.9232 -0.2968 -0.2965 1.8406 1.8408 2.0565 2.0853 2.1078 2.1283 3.0987 3.1090 3.2394 3.2715 3.3299 3.3452 4.5781 4.5903 5.1106 5.1332 5.3288 5.3439 5.7784 5.8170 5.8673 5.8858 6.3578 6.3591 7.2588 7.2942 k = 0.0854 0.0854-0.0000 ( 1731 PWs) bands (ev): -7.6881 -7.6881 -5.0629 -5.0617 -4.9881 -4.9856 -4.8835 -4.8792 -3.1140 -3.1105 -2.9833 -2.9810 -0.3098 -0.3097 1.8998 1.9009 2.0693 2.0960 2.1086 2.1273 3.1452 3.1525 3.2583 3.2892 3.3383 3.3507 4.6957 4.7063 5.1439 5.1622 5.3226 5.3367 5.7180 5.7526 5.8007 5.8195 6.2831 6.2848 7.2132 7.2518 k = 0.0732 0.0732-0.0000 ( 1733 PWs) bands (ev): -7.7030 -7.7030 -5.0209 -5.0198 -4.9630 -4.9608 -4.8843 -4.8805 -3.1358 -3.1329 -3.0362 -3.0341 -0.3220 -0.3219 1.9537 1.9556 2.0807 2.1029 2.1122 2.1270 3.1902 3.1946 3.2760 3.3050 3.3486 3.3579 4.8065 4.8153 5.1705 5.1843 5.3181 5.3307 5.6647 5.6951 5.7356 5.7541 6.2130 6.2147 7.1797 7.2165 k = 0.0610 0.0610-0.0000 ( 1737 PWs) bands (ev): -7.7157 -7.7157 -4.9831 -4.9821 -4.9409 -4.9390 -4.8851 -4.8820 -3.1549 -3.1527 -3.0835 -3.0817 -0.3329 -0.3328 2.0012 2.0035 2.0907 2.1068 2.1179 2.1272 3.2322 3.2339 3.2918 3.3179 3.3603 3.3667 4.9065 4.9132 5.1930 5.2022 5.3151 5.3259 5.6191 5.6451 5.6745 5.6920 6.1490 6.1504 7.1558 7.1856 k = 0.0488 0.0488-0.0000 ( 1743 PWs) bands (ev): -7.7261 -7.7261 -4.9503 -4.9494 -4.9221 -4.9205 -4.8858 -4.8833 -3.1712 -3.1694 -3.1241 -3.1226 -0.3422 -0.3422 2.0412 2.0433 2.0996 2.1103 2.1230 2.1277 3.2689 3.2694 3.3056 3.3276 3.3729 3.3768 4.9900 4.9944 5.2154 5.2204 5.3130 5.3217 5.5816 5.6028 5.6201 5.6360 6.0921 6.0931 7.1389 7.1585 k = 0.0366 0.0366-0.0000 ( 1743 PWs) bands (ev): -7.7341 -7.7341 -4.9235 -4.9228 -4.9071 -4.9058 -4.8863 -4.8845 -3.1841 -3.1829 -3.1570 -3.1559 -0.3497 -0.3497 2.0720 2.0735 2.1080 2.1148 2.1268 2.1283 3.2977 3.2997 3.3170 3.3342 3.3854 3.3873 5.0506 5.0526 5.2425 5.2440 5.3111 5.3177 5.5529 5.5690 5.5760 5.5892 6.0437 6.0442 7.1263 7.1362 k = 0.0244 0.0244-0.0000 ( 1743 PWs) bands (ev): -7.7399 -7.7399 -4.9037 -4.9032 -4.8961 -4.8952 -4.8865 -4.8853 -3.1935 -3.1927 -3.1813 -3.1805 -0.3552 -0.3552 2.0918 2.0923 2.1171 2.1212 2.1290 2.1292 3.3189 3.3213 3.3262 3.3378 3.3965 3.3972 5.0857 5.0863 5.2731 5.2734 5.3092 5.3136 5.5330 5.5438 5.5442 5.5539 6.0058 6.0060 7.1163 7.1196 k = 0.0122 0.0122-0.0000 ( 1743 PWs) bands (ev): -7.7434 -7.7434 -4.8918 -4.8914 -4.8895 -4.8892 -4.8857 -4.8854 -3.1992 -3.1988 -3.1961 -3.1957 -0.3585 -0.3585 2.1007 2.1007 2.1260 2.1280 2.1298 2.1302 3.3320 3.3329 3.3336 3.3387 3.4044 3.4045 5.1017 5.1017 5.2981 5.2986 5.3079 5.3101 5.5222 5.5261 5.5276 5.5313 5.9811 5.9811 7.1090 7.1094 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -7.7445 -7.7445 -4.8880 -4.8880 -4.8880 -4.8880 -4.8843 -4.8843 -3.2010 -3.2010 -3.2010 -3.2010 -0.3597 -0.3597 2.1029 2.1029 2.1303 2.1303 2.1303 2.1303 3.3370 3.3370 3.3370 3.3370 3.4072 3.4072 5.1060 5.1060 5.3081 5.3081 5.3081 5.3081 5.5212 5.5212 5.5212 5.5212 5.9724 5.9724 7.1061 7.1061 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -7.7445 -7.7445 -4.8880 -4.8880 -4.8880 -4.8880 -4.8843 -4.8843 -3.2010 -3.2010 -3.2010 -3.2010 -0.3597 -0.3597 2.1029 2.1029 2.1303 2.1303 2.1303 2.1303 3.3370 3.3370 3.3370 3.3370 3.4072 3.4072 5.1060 5.1060 5.3081 5.3081 5.3081 5.3081 5.5212 5.5212 5.5212 5.5212 5.9724 5.9724 7.1061 7.1061 k = 0.0100 0.0100 0.0100 ( 1743 PWs) bands (ev): -7.7434 -7.7434 -4.8910 -4.8906 -4.8897 -4.8897 -4.8861 -4.8861 -3.1977 -3.1974 -3.1974 -3.1971 -0.3585 -0.3585 2.1007 2.1007 2.1257 2.1278 2.1302 2.1302 3.3326 3.3326 3.3328 3.3390 3.4044 3.4044 5.1016 5.1016 5.2981 5.2981 5.3080 5.3104 5.5224 5.5269 5.5269 5.5312 5.9812 5.9812 7.1093 7.1093 k = 0.0200 0.0200 0.0200 ( 1743 PWs) bands (ev): -7.7399 -7.7399 -4.8993 -4.8985 -4.8969 -4.8969 -4.8895 -4.8895 -3.1875 -3.1869 -3.1869 -3.1862 -0.3552 -0.3552 2.0926 2.0926 2.1143 2.1183 2.1312 2.1312 3.3189 3.3189 3.3268 3.3389 3.3970 3.3970 5.0854 5.0854 5.2724 5.2724 5.3097 5.3144 5.5353 5.5443 5.5443 5.5525 6.0063 6.0063 7.1184 7.1184 k = 0.0300 0.0300 0.0300 ( 1743 PWs) bands (ev): -7.7341 -7.7341 -4.9127 -4.9117 -4.9099 -4.9099 -4.8937 -4.8937 -3.1705 -3.1696 -3.1696 -3.1686 -0.3497 -0.3497 2.0773 2.0773 2.0961 2.1018 2.1350 2.1350 3.2950 3.2950 3.3195 3.3370 3.3872 3.3872 5.0488 5.0488 5.2425 5.2425 5.3121 5.3189 5.5599 5.5731 5.5731 5.5852 6.0449 6.0449 7.1328 7.1328 k = 0.0400 0.0400 0.0400 ( 1743 PWs) bands (ev): -7.7259 -7.7259 -4.9309 -4.9295 -4.9278 -4.9278 -4.8992 -4.8992 -3.1473 -3.1461 -3.1461 -3.1447 -0.3422 -0.3422 2.0549 2.0549 2.0717 2.0788 2.1417 2.1417 3.2605 3.2605 3.3119 3.3342 3.3774 3.3774 4.9841 4.9841 5.2197 5.2197 5.3141 5.3225 5.5964 5.6129 5.6129 5.6287 6.0941 6.0941 7.1523 7.1523 k = 0.0500 0.0500 0.0500 ( 1737 PWs) bands (ev): -7.7155 -7.7155 -4.9534 -4.9517 -4.9501 -4.9501 -4.9062 -4.9062 -3.1182 -3.1168 -3.1168 -3.1151 -0.3331 -0.3331 2.0262 2.0262 2.0414 2.0497 2.1512 2.1512 3.2167 3.2167 3.3049 3.3313 3.3686 3.3686 4.8931 4.8931 5.2051 5.2051 5.3150 5.3245 5.6436 5.6627 5.6627 5.6822 6.1511 6.1511 7.1774 7.1774 k = 0.0600 0.0600 0.0600 ( 1737 PWs) bands (ev): -7.7027 -7.7027 -4.9796 -4.9777 -4.9762 -4.9762 -4.9146 -4.9146 -3.0841 -3.0824 -3.0824 -3.0804 -0.3225 -0.3225 1.9919 1.9919 2.0060 2.0149 2.1629 2.1629 3.1652 3.1652 3.2994 3.3289 3.3616 3.3616 4.7836 4.7836 5.1950 5.1950 5.3143 5.3245 5.6992 5.7201 5.7201 5.7431 6.2136 6.2136 7.2082 7.2082 k = 0.0700 0.0700 0.0700 ( 1734 PWs) bands (ev): -7.6877 -7.6877 -5.0091 -5.0070 -5.0055 -5.0055 -4.9242 -4.9242 -3.0456 -3.0436 -3.0436 -3.0414 -0.3110 -0.3110 1.9530 1.9530 1.9661 1.9754 2.1771 2.1771 3.1082 3.1082 3.2961 3.3281 3.3569 3.3569 4.6607 4.6607 5.1861 5.1861 5.3117 5.3222 5.7613 5.7834 5.7834 5.8095 6.2797 6.2797 7.2453 7.2453 k = 0.0800 0.0800 0.0800 ( 1737 PWs) bands (ev): -7.6703 -7.6703 -5.0412 -5.0389 -5.0375 -5.0375 -4.9352 -4.9352 -3.0034 -3.0013 -3.0013 -2.9987 -0.2990 -0.2990 1.9104 1.9104 1.9227 1.9320 2.1934 2.1934 3.0472 3.0472 3.2954 3.3293 3.3548 3.3548 4.5285 4.5285 5.1772 5.1772 5.3076 5.3184 5.8271 5.8503 5.8503 5.8790 6.3470 6.3470 7.2867 7.2867 k = 0.0900 0.0900 0.0900 ( 1719 PWs) bands (ev): -7.6507 -7.6507 -5.0755 -5.0730 -5.0716 -5.0716 -4.9472 -4.9472 -2.9582 -2.9559 -2.9559 -2.9530 -0.2869 -0.2869 1.8651 1.8651 1.8768 1.8859 2.2120 2.2120 2.9843 2.9843 3.2978 3.3330 3.3556 3.3556 4.3895 4.3895 5.1675 5.1675 5.3020 5.3129 5.8949 5.9192 5.9192 5.9498 6.4137 6.4137 7.3277 7.3277 k = 0.1000 0.1000 0.1000 ( 1722 PWs) bands (ev): -7.6289 -7.6289 -5.1115 -5.1089 -5.1075 -5.1075 -4.9603 -4.9603 -2.9107 -2.9082 -2.9082 -2.9050 -0.2756 -0.2756 1.8181 1.8181 1.8293 1.8379 2.2325 2.2325 2.9207 2.9207 3.3034 3.3394 3.3592 3.3592 4.2458 4.2458 5.1565 5.1565 5.2946 5.3055 5.9622 5.9876 5.9876 6.0194 6.4773 6.4773 7.3625 7.3625 k = 0.1100 0.1100 0.1100 ( 1710 PWs) bands (ev): -7.6048 -7.6048 -5.1487 -5.1460 -5.1446 -5.1446 -4.9744 -4.9744 -2.8615 -2.8589 -2.8589 -2.8554 -0.2655 -0.2655 1.7705 1.7705 1.7814 1.7893 2.2552 2.2552 2.8581 2.8581 3.3122 3.3487 3.3658 3.3658 4.0994 4.0994 5.1443 5.1443 5.2857 5.2967 6.0282 6.0548 6.0548 6.0869 6.5359 6.5359 7.3949 7.3949 k = 0.1200 0.1200 0.1200 ( 1704 PWs) bands (ev): -7.5785 -7.5785 -5.1868 -5.1840 -5.1827 -5.1827 -4.9893 -4.9893 -2.8115 -2.8088 -2.8088 -2.8050 -0.2576 -0.2576 1.7233 1.7233 1.7340 1.7411 2.2799 2.2799 2.7975 2.7975 3.3242 3.3608 3.3751 3.3751 3.9515 3.9515 5.1308 5.1308 5.2751 5.2862 6.0916 6.1196 6.1196 6.1513 6.5872 6.5872 7.4280 7.4280 k = 0.1300 0.1300 0.1300 ( 1704 PWs) bands (ev): -7.5501 -7.5501 -5.2255 -5.2226 -5.2213 -5.2213 -5.0050 -5.0050 -2.7613 -2.7583 -2.7583 -2.7543 -0.2527 -0.2527 1.6777 1.6777 1.6882 1.6944 2.3065 2.3065 2.7403 2.7403 3.3391 3.3758 3.3864 3.3864 3.8040 3.8040 5.1159 5.1159 5.2629 5.2742 6.1518 6.1816 6.1816 6.2120 6.6294 6.6294 7.4653 7.4653 k = 0.1400 0.1400 0.1400 ( 1710 PWs) bands (ev): -7.5196 -7.5196 -5.2645 -5.2616 -5.2602 -5.2602 -5.0213 -5.0213 -2.7113 -2.7083 -2.7083 -2.7039 -0.2515 -0.2515 1.6344 1.6344 1.6449 1.6502 2.3349 2.3349 2.6874 2.6874 3.3569 3.3934 3.3980 3.3980 3.6594 3.6594 5.0997 5.0997 5.2489 5.2604 6.2090 6.2407 6.2407 6.2694 6.6616 6.6616 7.5085 7.5085 k = 0.1500 0.1500 0.1500 ( 1710 PWs) bands (ev): -7.4869 -7.4869 -5.3034 -5.3005 -5.2991 -5.2991 -5.0381 -5.0381 -2.6623 -2.6591 -2.6591 -2.6545 -0.2550 -0.2550 1.5946 1.5946 1.6051 1.6095 2.3648 2.3648 2.6397 2.6397 3.3774 3.4002 3.4002 3.4137 3.5289 3.5289 5.0828 5.0828 5.2338 5.2456 6.2634 6.2973 6.2973 6.3237 6.6832 6.6832 7.5584 7.5584 k = 0.1600 0.1600 0.1600 ( 1719 PWs) bands (ev): -7.4522 -7.4522 -5.3423 -5.3393 -5.3379 -5.3379 -5.0554 -5.0554 -2.6148 -2.6115 -2.6115 -2.6066 -0.2639 -0.2639 1.5590 1.5590 1.5694 1.5730 2.3962 2.3962 2.5974 2.5974 3.3337 3.3337 3.4003 3.4364 3.4727 3.4727 5.0652 5.0652 5.2176 5.2298 6.3156 6.3517 6.3517 6.3756 6.6946 6.6946 7.6148 7.6148 k = 0.1700 0.1700 0.1700 ( 1719 PWs) bands (ev): -7.4154 -7.4154 -5.3807 -5.3777 -5.3762 -5.3762 -5.0728 -5.0728 -2.5693 -2.5659 -2.5659 -2.5607 -0.2791 -0.2791 1.5286 1.5286 1.5391 1.5418 2.4279 2.4279 2.5613 2.5613 3.2092 3.2092 3.4255 3.4613 3.4822 3.4822 5.0471 5.0471 5.2005 5.2131 6.3659 6.4044 6.4044 6.4258 6.6972 6.6972 7.6773 7.6773 k = 0.1800 0.1800 0.1800 ( 1716 PWs) bands (ev): -7.3767 -7.3767 -5.4185 -5.4156 -5.4140 -5.4140 -5.0904 -5.0904 -2.5263 -2.5229 -2.5229 -2.5174 -0.3010 -0.3010 1.5041 1.5041 1.5147 1.5166 2.4560 2.4560 2.5333 2.5333 3.0832 3.0832 3.4528 3.4884 3.5034 3.5034 5.0288 5.0288 5.1825 5.1957 6.4148 6.4556 6.4556 6.4746 6.6923 6.6923 7.7449 7.7449 k = 0.1900 0.1900 0.1900 ( 1716 PWs) bands (ev): -7.3360 -7.3360 -5.4558 -5.4528 -5.4512 -5.4512 -5.1081 -5.1081 -2.4864 -2.4829 -2.4829 -2.4772 -0.3302 -0.3302 1.4861 1.4861 1.4969 1.4980 2.4605 2.4605 2.5294 2.5294 2.9682 2.9682 3.4819 3.5172 3.5284 3.5284 5.0106 5.0106 5.1641 5.1780 6.4626 6.5055 6.5055 6.5226 6.6812 6.6812 7.8166 7.8166 k = 0.2000 0.2000 0.2000 ( 1716 PWs) bands (ev): -7.2935 -7.2935 -5.4922 -5.4893 -5.4876 -5.4876 -5.1258 -5.1258 -2.4499 -2.4463 -2.4463 -2.4404 -0.3670 -0.3670 1.4753 1.4753 1.4862 1.4866 2.4274 2.4274 2.5568 2.5568 2.8735 2.8735 3.5127 3.5477 3.5556 3.5556 4.9925 4.9925 5.1453 5.1600 6.5096 6.5536 6.5536 6.5699 6.6662 6.6662 7.8917 7.8917 k = 0.2100 0.2100 0.2100 ( 1710 PWs) bands (ev): -7.2491 -7.2491 -5.5277 -5.5248 -5.5231 -5.5231 -5.1433 -5.1433 -2.4171 -2.4135 -2.4135 -2.4074 -0.4114 -0.4114 1.4721 1.4721 1.4830 1.4831 2.3697 2.3697 2.5934 2.5934 2.8086 2.8086 3.5449 3.5797 3.5843 3.5843 4.9751 4.9751 5.1265 5.1421 6.5561 6.5962 6.5962 6.6170 6.6523 6.6523 7.9693 7.9693 k = 0.2200 0.2200 0.2200 ( 1704 PWs) bands (ev): -7.2031 -7.2031 -5.5623 -5.5594 -5.5577 -5.5577 -5.1605 -5.1605 -2.3885 -2.3849 -2.3849 -2.3786 -0.4633 -0.4633 1.4769 1.4769 1.4875 1.4881 2.2899 2.2899 2.6328 2.6328 2.7778 2.7778 3.5783 3.6129 3.6142 3.6142 4.9585 4.9585 5.1079 5.1246 6.6017 6.6068 6.6068 6.6636 6.6668 6.6668 8.0490 8.0490 k = 0.2300 0.2300 0.2300 ( 1704 PWs) bands (ev): -7.1554 -7.1554 -5.5959 -5.5930 -5.5912 -5.5912 -5.1774 -5.1774 -2.3640 -2.3605 -2.3605 -2.3540 -0.5226 -0.5226 1.4901 1.4901 1.5005 1.5014 2.1937 2.1937 2.6734 2.6734 2.7767 2.7767 3.6126 3.6447 3.6447 3.6470 4.9429 4.9429 5.0896 5.1076 6.5869 6.5869 6.6464 6.7087 6.7087 6.7096 8.1301 8.1301 k = 0.2400 0.2400 0.2400 ( 1716 PWs) bands (ev): -7.1063 -7.1063 -5.6284 -5.6256 -5.6237 -5.6237 -5.1939 -5.1939 -2.3440 -2.3405 -2.3405 -2.3339 -0.5886 -0.5886 1.5117 1.5117 1.5220 1.5232 2.0886 2.0886 2.7152 2.7152 2.7978 2.7978 3.6474 3.6755 3.6755 3.6816 4.9286 4.9286 5.0719 5.0913 6.5609 6.5609 6.6899 6.7537 6.7537 6.7548 8.2122 8.2122 k = 0.2500 0.2500 0.2500 ( 1713 PWs) bands (ev): -7.0557 -7.0557 -5.6598 -5.6570 -5.6550 -5.6550 -5.2099 -5.2099 -2.3283 -2.3249 -2.3249 -2.3182 -0.6609 -0.6609 1.5418 1.5418 1.5524 1.5537 1.9803 1.9803 2.7588 2.7588 2.8343 2.8343 3.6829 3.7066 3.7066 3.7169 4.9162 4.9162 5.0552 5.0764 6.5333 6.5333 6.7317 6.7982 6.7982 6.7987 8.2953 8.2953 k = 0.2600 0.2600 0.2600 ( 1713 PWs) bands (ev): -7.0038 -7.0038 -5.6899 -5.6872 -5.6851 -5.6851 -5.2252 -5.2252 -2.3168 -2.3135 -2.3135 -2.3067 -0.7390 -0.7390 1.5802 1.5802 1.5914 1.5927 1.8722 1.8722 2.8050 2.8050 2.8817 2.8817 3.7185 3.7373 3.7373 3.7521 4.9057 4.9057 5.0397 5.0629 6.5047 6.5047 6.7713 6.8409 6.8409 6.8409 8.3786 8.3786 k = 0.2700 0.2700 0.2700 ( 1701 PWs) bands (ev): -6.9507 -6.9507 -5.7189 -5.7162 -5.7141 -5.7141 -5.2398 -5.2398 -2.3094 -2.3061 -2.3061 -2.2994 -0.8219 -0.8219 1.6260 1.6260 1.6390 1.6402 1.7672 1.7672 2.8536 2.8536 2.9376 2.9376 3.7539 3.7674 3.7674 3.7873 4.8975 4.8975 5.0256 5.0511 6.4758 6.4758 6.8081 6.8809 6.8811 6.8811 8.4622 8.4622 k = 0.2800 0.2800 0.2800 ( 1701 PWs) bands (ev): -6.8966 -6.8966 -5.7466 -5.7440 -5.7418 -5.7418 -5.2536 -5.2536 -2.3058 -2.3027 -2.3027 -2.2960 -0.9093 -0.9093 1.6480 1.6480 1.6948 1.6958 1.6968 1.6968 2.9037 2.9037 3.0009 3.0009 3.7889 3.7964 3.7964 3.8219 4.8917 4.8917 5.0131 5.0411 6.4468 6.4468 6.8405 6.9170 6.9172 6.9172 8.5451 8.5451 k = 0.2900 0.2900 0.2900 ( 1700 PWs) bands (ev): -6.8417 -6.8417 -5.7731 -5.7705 -5.7682 -5.7682 -5.2666 -5.2666 -2.3058 -2.3029 -2.3029 -2.2962 -1.0002 -1.0002 1.5576 1.5576 1.7505 1.7505 1.7587 1.7593 2.9547 2.9547 3.0710 3.0710 3.8231 3.8242 3.8242 3.8557 4.8886 4.8886 5.0022 5.0333 6.4181 6.4181 6.8679 6.9484 6.9484 6.9487 8.6275 8.6275 k = 0.3000 0.3000 0.3000 ( 1694 PWs) bands (ev): -6.7862 -6.7862 -5.7983 -5.7958 -5.7934 -5.7934 -5.2785 -5.2785 -2.3090 -2.3063 -2.3063 -2.2997 -1.0940 -1.0940 1.4627 1.4627 1.8204 1.8204 1.8302 1.8303 3.0059 3.0059 3.1470 3.1470 3.8504 3.8504 3.8563 3.8883 4.8882 4.8882 4.9933 5.0278 6.3898 6.3898 6.8886 6.9731 6.9731 6.9742 8.7079 8.7079 k = 0.3100 0.3100 0.3100 ( 1709 PWs) bands (ev): -6.7303 -6.7303 -5.8223 -5.8199 -5.8174 -5.8174 -5.2895 -5.2895 -2.3151 -2.3125 -2.3125 -2.3060 -1.1901 -1.1901 1.3714 1.3714 1.8979 1.8979 1.9084 1.9089 3.0570 3.0570 3.2279 3.2279 3.8747 3.8747 3.8880 3.9193 4.8905 4.8905 4.9861 5.0246 6.3621 6.3621 6.9010 6.9896 6.9896 6.9922 8.7857 8.7857 k = 0.3200 0.3200 0.3200 ( 1709 PWs) bands (ev): -6.6742 -6.6742 -5.8449 -5.8427 -5.8401 -5.8401 -5.2992 -5.2992 -2.3235 -2.3212 -2.3212 -2.3148 -1.2876 -1.2876 1.2845 1.2845 1.9823 1.9823 1.9931 1.9944 3.1079 3.1079 3.3131 3.3131 3.8972 3.8972 3.9182 3.9487 4.8954 4.8954 4.9809 5.0238 6.3354 6.3354 6.9038 6.9964 6.9964 7.0009 8.8592 8.8592 k = 0.3300 0.3300 0.3300 ( 1709 PWs) bands (ev): -6.6183 -6.6183 -5.8663 -5.8642 -5.8615 -5.8615 -5.3077 -5.3077 -2.3339 -2.3318 -2.3318 -2.3256 -1.3860 -1.3860 1.2023 1.2023 2.0728 2.0728 2.0840 2.0863 3.1584 3.1584 3.4015 3.4015 3.9176 3.9176 3.9465 3.9760 4.9027 4.9027 4.9774 5.0252 6.3096 6.3096 6.8952 6.9917 6.9917 6.9987 8.9238 8.9238 k = 0.3400 0.3400 0.3400 ( 1709 PWs) bands (ev): -6.5627 -6.5627 -5.8864 -5.8844 -5.8816 -5.8816 -5.3148 -5.3148 -2.3460 -2.3441 -2.3441 -2.3381 -1.4845 -1.4845 1.1248 1.1248 2.1690 2.1690 2.1805 2.1839 3.2083 3.2083 3.4922 3.4922 3.9361 3.9361 3.9727 4.0012 4.9119 4.9119 4.9754 5.0287 6.2849 6.2849 6.8741 6.9741 6.9741 6.9840 8.9305 8.9305 k = 0.3500 0.3500 0.3500 ( 1709 PWs) bands (ev): -6.5080 -6.5080 -5.9053 -5.9033 -5.9005 -5.9005 -5.3205 -5.3205 -2.3592 -2.3576 -2.3576 -2.3517 -1.5826 -1.5826 1.0520 1.0520 2.2701 2.2701 2.2821 2.2867 3.2574 3.2574 3.5843 3.5843 3.9530 3.9530 3.9968 4.0241 4.9225 4.9225 4.9746 5.0338 6.2613 6.2613 6.8398 6.9428 6.9428 6.9559 8.8770 8.8770 k = 0.3600 0.3600 0.3600 ( 1709 PWs) bands (ev): -6.4544 -6.4544 -5.9228 -5.9210 -5.9180 -5.9180 -5.3246 -5.3246 -2.3733 -2.3719 -2.3719 -2.3663 -1.6794 -1.6794 0.9841 0.9841 2.3756 2.3756 2.3883 2.3943 3.3055 3.3055 3.6767 3.6767 3.9688 3.9688 4.0186 4.0447 4.9336 4.9336 4.9743 5.0398 6.2390 6.2390 6.7922 6.8977 6.8977 6.9142 8.8278 8.8278 k = 0.3700 0.3700 0.3700 ( 1706 PWs) bands (ev): -6.4024 -6.4024 -5.9391 -5.9373 -5.9343 -5.9343 -5.3271 -5.3271 -2.3879 -2.3868 -2.3868 -2.3813 -1.7744 -1.7744 0.9210 0.9210 2.4849 2.4849 2.4984 2.5060 3.3522 3.3522 3.7675 3.7675 3.9847 3.9847 4.0383 4.0631 4.9443 4.9443 4.9739 5.0461 6.2181 6.2181 6.7324 6.8400 6.8400 6.8595 8.7881 8.7881 k = 0.3800 0.3800 0.3800 ( 1700 PWs) bands (ev): -6.3524 -6.3524 -5.9541 -5.9524 -5.9493 -5.9493 -5.3279 -5.3279 -2.4026 -2.4017 -2.4017 -2.3965 -1.8669 -1.8669 0.8627 0.8627 2.5973 2.5973 2.6118 2.6211 3.3974 3.3974 3.8536 3.8536 4.0033 4.0033 4.0559 4.0794 4.9534 4.9534 4.9723 5.0514 6.1985 6.1985 6.6622 6.7714 6.7714 6.7934 8.7575 8.7575 k = 0.3900 0.3900 0.3900 ( 1700 PWs) bands (ev): -6.3048 -6.3048 -5.9679 -5.9663 -5.9631 -5.9631 -5.3270 -5.3270 -2.4172 -2.4166 -2.4166 -2.4115 -1.9561 -1.9561 0.8091 0.8091 2.7118 2.7118 2.7279 2.7391 3.4409 3.4409 3.9260 3.9260 4.0334 4.0334 4.0718 4.0940 4.9594 4.9594 4.9684 5.0542 6.1803 6.1803 6.5844 6.6948 6.6948 6.7186 8.7334 8.7342 k = 0.4000 0.4000 0.4000 ( 1691 PWs) bands (ev): -6.2601 -6.2601 -5.9804 -5.9790 -5.9757 -5.9757 -5.3244 -5.3244 -2.4313 -2.4310 -2.4310 -2.4262 -2.0413 -2.0413 0.7604 0.7604 2.8275 2.8275 2.8457 2.8592 3.4826 3.4826 3.9706 3.9706 4.0863 4.0887 4.0887 4.1073 4.9607 4.9607 4.9610 5.0531 6.1636 6.1636 6.5022 6.6133 6.6133 6.6379 8.7130 8.7144 k = 0.4100 0.4100 0.4100 ( 1697 PWs) bands (ev): -6.2188 -6.2188 -5.9917 -5.9904 -5.9870 -5.9870 -5.3203 -5.3203 -2.4448 -2.4447 -2.4447 -2.4402 -2.1217 -2.1217 0.7163 0.7163 2.9432 2.9432 2.9645 2.9802 3.5217 3.5217 3.9943 3.9943 4.0997 4.1194 4.1618 4.1618 4.9485 4.9556 4.9556 5.0458 6.1482 6.1482 6.4189 6.5302 6.5302 6.5543 8.6967 8.6975 k = 0.4200 0.4200 0.4200 ( 1700 PWs) bands (ev): -6.1812 -6.1812 -6.0017 -6.0006 -5.9971 -5.9971 -5.3147 -5.3147 -2.4576 -2.4576 -2.4575 -2.4533 -2.1968 -2.1968 0.6769 0.6769 3.0575 3.0575 3.0831 3.1012 3.5582 3.5582 4.0117 4.0117 4.1126 4.1311 4.2379 4.2379 4.9295 4.9423 4.9423 5.0304 6.1343 6.1343 6.3386 6.4493 6.4493 6.4713 8.6830 8.6835 k = 0.4300 0.4300 0.4300 ( 1694 PWs) bands (ev): -6.1475 -6.1475 -6.0106 -6.0096 -6.0060 -6.0060 -5.3080 -5.3080 -2.4694 -2.4694 -2.4690 -2.4653 -2.2655 -2.2655 0.6423 0.6423 3.1684 3.1684 3.2004 3.2209 3.5922 3.5922 4.0292 4.0292 4.1259 4.1431 4.3111 4.3111 4.9027 4.9191 4.9191 5.0048 6.1222 6.1222 6.2648 6.3736 6.3736 6.3918 8.6709 8.6712 k = 0.4400 0.4400 0.4400 ( 1694 PWs) bands (ev): -6.1182 -6.1182 -6.0183 -6.0174 -6.0137 -6.0137 -5.3006 -5.3006 -2.4800 -2.4800 -2.4793 -2.4761 -2.3271 -2.3271 0.6123 0.6123 3.2729 3.2729 3.3140 3.3367 3.6234 3.6234 4.0499 4.0499 4.1407 4.1562 4.3783 4.3783 4.8674 4.8849 4.8849 4.9674 6.1112 6.1112 6.2007 6.3061 6.3061 6.3183 8.6597 8.6599 k = 0.4500 0.4500 0.4500 ( 1694 PWs) bands (ev): -6.0933 -6.0933 -6.0247 -6.0240 -6.0202 -6.0202 -5.2929 -5.2929 -2.4891 -2.4891 -2.4882 -2.4855 -2.3809 -2.3809 0.5870 0.5870 3.3674 3.3674 3.4217 3.4459 3.6518 3.6518 4.0766 4.0766 4.1583 4.1716 4.4378 4.4378 4.8235 4.8395 4.8395 4.9178 6.1014 6.1014 6.1484 6.2488 6.2488 6.2530 8.6492 8.6493 k = 0.4600 0.4600 0.4600 ( 1700 PWs) bands (ev): -6.0731 -6.0731 -6.0300 -6.0294 -6.0254 -6.0254 -5.2856 -5.2856 -2.4968 -2.4968 -2.4955 -2.4935 -2.4262 -2.4262 0.5663 0.5663 3.4478 3.4478 3.5200 3.5443 3.6773 3.6773 4.1117 4.1117 4.1805 4.1905 4.4877 4.4877 4.7722 4.7839 4.7839 4.8572 6.0925 6.0925 6.1090 6.1969 6.2031 6.2031 8.6397 8.6397 k = 0.4700 0.4700 0.4700 ( 1706 PWs) bands (ev): -6.0575 -6.0575 -6.0341 -6.0336 -6.0294 -6.0294 -5.2792 -5.2792 -2.5029 -2.5029 -2.5014 -2.4998 -2.4622 -2.4622 0.5502 0.5502 3.5104 3.5104 3.6049 3.6270 3.6996 3.6996 4.1566 4.1566 4.2088 4.2142 4.5256 4.5256 4.7171 4.7222 4.7222 4.7890 6.0826 6.0847 6.0847 6.1508 6.1692 6.1692 8.6316 8.6317 k = 0.4800 0.4800 0.4800 ( 1712 PWs) bands (ev): -6.0466 -6.0466 -6.0370 -6.0367 -6.0321 -6.0321 -5.2742 -5.2742 -2.5074 -2.5074 -2.5055 -2.5044 -2.4883 -2.4883 0.5387 0.5387 3.5535 3.5535 3.6713 3.6884 3.7174 3.7174 4.2095 4.2095 4.2422 4.2425 4.5462 4.5462 4.6637 4.6637 4.6647 4.7193 6.0682 6.0781 6.0781 6.1147 6.1468 6.1468 8.6254 8.6254 k = 0.4900 0.4900 0.4900 ( 1733 PWs) bands (ev): -6.0407 -6.0407 -6.0387 -6.0386 -6.0332 -6.0332 -5.2710 -5.2710 -2.5103 -2.5103 -2.5079 -2.5074 -2.5039 -2.5039 0.5318 0.5318 3.5779 3.5779 3.7149 3.7242 3.7290 3.7290 4.2599 4.2599 4.2697 4.2721 4.5388 4.5388 4.6276 4.6298 4.6298 4.6585 6.0645 6.0732 6.0732 6.0880 6.1340 6.1340 8.6213 8.6213 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -6.0392 -6.0392 -6.0392 -6.0392 -6.0331 -6.0331 -5.2700 -5.2700 -2.5119 -2.5119 -2.5085 -2.5085 -2.5085 -2.5085 0.5295 0.5295 3.5858 3.5858 3.7330 3.7330 3.7330 3.7330 4.2836 4.2836 4.2836 4.2836 4.5246 4.5246 4.6234 4.6234 4.6234 4.6234 6.0714 6.0714 6.0714 6.0714 6.1300 6.1300 8.6199 8.6199 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -6.0392 -6.0392 -6.0392 -6.0392 -6.0331 -6.0331 -5.2700 -5.2700 -2.5119 -2.5119 -2.5085 -2.5085 -2.5085 -2.5085 0.5295 0.5295 3.5858 3.5858 3.7330 3.7330 3.7330 3.7330 4.2836 4.2836 4.2836 4.2836 4.5246 4.5246 4.6234 4.6234 4.6234 4.6234 6.0714 6.0714 6.0714 6.0714 6.1300 6.1300 8.6199 8.6199 k = 0.4878 0.5000 0.4878 ( 1732 PWs) bands (ev): -6.0404 -6.0404 -6.0390 -6.0388 -6.0332 -6.0332 -5.2711 -5.2711 -2.5104 -2.5104 -2.5072 -2.5069 -2.5047 -2.5043 0.5318 0.5318 3.5780 3.5781 3.7155 3.7241 3.7276 3.7304 4.2556 4.2563 4.2739 4.2765 4.5390 4.5398 4.6224 4.6310 4.6323 4.6583 6.0643 6.0707 6.0760 6.0877 6.1340 6.1340 8.6211 8.6212 k = 0.4756 0.5000 0.4756 ( 1712 PWs) bands (ev): -6.0446 -6.0445 -6.0396 -6.0393 -6.0315 -6.0314 -5.2741 -5.2741 -2.5092 -2.5088 -2.5009 -2.5006 -2.4916 -2.4904 0.5386 0.5386 3.5533 3.5541 3.6732 3.6889 3.7152 3.7200 4.1977 4.1988 4.2499 4.2528 4.5568 4.5655 4.6317 4.6479 4.6804 4.7246 6.0635 6.0774 6.0829 6.1139 6.1469 6.1474 8.6246 8.6247 k = 0.4634 0.5000 0.4634 ( 1704 PWs) bands (ev): -6.0523 -6.0522 -6.0422 -6.0418 -6.0265 -6.0263 -5.2793 -5.2792 -2.5082 -2.5074 -2.4903 -2.4896 -2.4692 -2.4674 0.5500 0.5500 3.5091 3.5117 3.6095 3.6296 3.6980 3.7038 4.1371 4.1398 4.2154 4.2160 4.5670 4.5878 4.6475 4.6665 4.7506 4.8040 6.0656 6.0899 6.0934 6.1491 6.1702 6.1726 8.6298 8.6299 k = 0.4512 0.5000 0.4512 ( 1696 PWs) bands (ev): -6.0634 -6.0632 -6.0463 -6.0457 -6.0188 -6.0185 -5.2859 -5.2858 -2.5069 -2.5058 -2.4755 -2.4744 -2.4379 -2.4356 0.5659 0.5660 3.4430 3.4482 3.5309 3.5523 3.6780 3.6837 4.0854 4.0877 4.1708 4.1746 4.5711 4.6036 4.6676 4.6862 4.8216 4.8822 6.0705 6.0980 6.1203 6.1911 6.2053 6.2127 8.6360 8.6360 k = 0.4390 0.5000 0.4390 ( 1692 PWs) bands (ev): -6.0776 -6.0773 -6.0519 -6.0511 -6.0087 -6.0082 -5.2936 -5.2934 -2.5054 -2.5039 -2.4568 -2.4554 -2.3984 -2.3955 0.5864 0.5864 3.3541 3.3619 3.4449 3.4659 3.6556 3.6607 4.0422 4.0424 4.1214 4.1311 4.5679 4.6100 4.6889 4.7059 4.8851 4.9511 6.0791 6.1084 6.1589 6.2400 6.2527 6.2673 8.6428 8.6430 k = 0.4268 0.5000 0.4268 ( 1692 PWs) bands (ev): -6.0946 -6.0943 -6.0591 -6.0581 -5.9963 -5.9958 -5.3019 -5.3016 -2.5036 -2.5017 -2.4344 -2.4326 -2.3510 -2.3475 0.6114 0.6115 3.2460 3.2551 3.3558 3.3763 3.6308 3.6352 3.9999 4.0036 4.0726 4.0885 4.5567 4.6054 4.7083 4.7239 4.9371 5.0066 6.0929 6.1231 6.2099 6.2981 6.3114 6.3330 8.6498 8.6502 k = 0.4146 0.5000 0.4146 ( 1692 PWs) bands (ev): -6.1142 -6.1139 -6.0681 -6.0669 -5.9817 -5.9811 -5.3101 -5.3096 -2.5016 -2.4994 -2.4087 -2.4065 -2.2962 -2.2922 0.6409 0.6411 3.1257 3.1344 3.2635 3.2843 3.6033 3.6070 3.9564 3.9622 4.0300 4.0501 4.5373 4.5901 4.7231 4.7379 4.9762 5.0467 6.1130 6.1435 6.2733 6.3662 6.3805 6.4076 8.6564 8.6570 k = 0.4024 0.5000 0.4024 ( 1700 PWs) bands (ev): -6.1363 -6.1359 -6.0790 -6.0777 -5.9649 -5.9642 -5.3176 -5.3170 -2.4996 -2.4971 -2.3799 -2.3773 -2.2346 -2.2301 0.6749 0.6752 2.9984 3.0059 3.1681 3.1896 3.5725 3.5756 3.9096 3.9140 3.9969 4.0174 4.5100 4.5649 4.7316 4.7462 5.0022 5.0713 6.1401 6.1701 6.3479 6.4432 6.4583 6.4895 8.6618 8.6628 k = 0.3902 0.5000 0.3902 ( 1700 PWs) bands (ev): -6.1605 -6.1601 -6.0921 -6.0905 -5.9459 -5.9451 -5.3238 -5.3230 -2.4977 -2.4949 -2.3485 -2.3455 -2.1667 -2.1617 0.7135 0.7138 2.8677 2.8738 3.0701 3.0926 3.5388 3.5414 3.8598 3.8611 3.9706 3.9896 4.4755 4.5311 4.7330 4.7478 5.0160 5.0819 6.1744 6.2038 6.4322 6.5279 6.5434 6.5774 8.6658 8.6672 k = 0.3780 0.5000 0.3780 ( 1708 PWs) bands (ev): -6.1867 -6.1862 -6.1074 -6.1056 -5.9247 -5.9238 -5.3284 -5.3273 -2.4960 -2.4928 -2.3147 -2.3113 -2.0931 -2.0876 0.7564 0.7569 2.7356 2.7401 2.9704 2.9938 3.5020 3.5041 3.8065 3.8083 3.9478 3.9649 4.4342 4.4897 4.7269 4.7423 5.0190 5.0802 6.2154 6.2439 6.5237 6.6184 6.6344 6.6703 8.6683 8.6700 k = 0.3659 0.5000 0.3659 ( 1714 PWs) bands (ev): -6.2144 -6.2139 -6.1248 -6.1228 -5.9014 -5.9005 -5.3307 -5.3294 -2.4946 -2.4911 -2.2791 -2.2752 -2.0144 -2.0083 0.8038 0.8044 2.6039 2.6069 2.8700 2.8943 3.4618 3.4635 3.7522 3.7567 3.9266 3.9419 4.3871 4.4418 4.7135 4.7297 5.0126 5.0685 6.2626 6.2903 6.6203 6.7129 6.7298 6.7667 8.6698 8.6719 k = 0.3537 0.5000 0.3537 ( 1710 PWs) bands (ev): -6.2436 -6.2430 -6.1444 -6.1422 -5.8760 -5.8750 -5.3305 -5.3290 -2.4937 -2.4899 -2.2421 -2.2376 -1.9310 -1.9245 0.8555 0.8564 2.4738 2.4754 2.7698 2.7949 3.4184 3.4198 3.6991 3.7057 3.9061 3.9200 4.3350 4.3886 4.6935 4.7106 4.9985 5.0489 6.3149 6.3417 6.7202 6.8098 6.8284 6.8661 8.6711 8.6737 k = 0.3415 0.5000 0.3415 ( 1706 PWs) bands (ev): -6.2739 -6.2733 -6.1659 -6.1636 -5.8486 -5.8474 -5.3277 -5.3259 -2.4935 -2.4894 -2.2040 -2.1990 -1.8436 -1.8366 0.9115 0.9126 2.3460 2.3463 2.6704 2.6964 3.3718 3.3729 3.6478 3.6562 3.8857 3.8985 4.2785 4.3309 4.6676 4.6858 4.9781 5.0230 6.3710 6.3972 6.8217 6.9077 6.9290 6.9673 8.6724 8.6756 k = 0.3293 0.5000 0.3293 ( 1706 PWs) bands (ev): -6.3051 -6.3045 -6.1893 -6.1869 -5.8191 -5.8179 -5.3222 -5.3202 -2.4943 -2.4898 -2.1653 -2.1597 -1.7526 -1.7452 0.9716 0.9729 2.2204 2.2213 2.5727 2.5994 3.3222 3.3230 3.5988 3.6085 3.8653 3.8771 4.2183 4.2695 4.6366 4.6558 4.9526 4.9924 6.4299 6.4556 6.9234 7.0056 7.0303 7.0689 8.6746 8.6786 k = 0.3171 0.5000 0.3171 ( 1710 PWs) bands (ev): -6.3370 -6.3364 -6.2143 -6.2118 -5.7877 -5.7864 -5.3140 -5.3117 -2.4962 -2.4914 -2.1265 -2.1202 -1.6587 -1.6508 1.0356 1.0372 2.0985 2.1004 2.4773 2.5046 3.2694 3.2701 3.5522 3.5629 3.8445 3.8554 4.1551 4.2051 4.6010 4.6214 4.9231 4.9581 6.4903 6.5156 7.0243 7.1025 7.1312 7.1700 8.6784 8.6834 k = 0.3049 0.5000 0.3049 ( 1710 PWs) bands (ev): -6.3693 -6.3687 -6.2405 -6.2379 -5.7545 -5.7530 -5.3031 -5.3006 -2.4994 -2.4943 -2.0879 -2.0810 -1.5622 -1.5539 1.1033 1.1053 1.9810 1.9839 2.3850 2.4130 3.2138 3.2144 3.5086 3.5200 3.8237 3.8338 4.0894 4.1384 4.5623 4.5838 4.8907 4.9213 6.5512 6.5763 7.1236 7.1978 7.2309 7.2697 8.6845 8.6908 k = 0.2927 0.5000 0.2927 ( 1710 PWs) bands (ev): -6.4019 -6.4013 -6.2678 -6.2651 -5.7194 -5.7178 -5.2897 -5.2871 -2.5041 -2.4987 -2.0499 -2.0424 -1.4637 -1.4550 1.1744 1.1768 1.8685 1.8723 2.2967 2.3252 3.1554 3.1559 3.4681 3.4799 3.8026 3.8117 4.0217 4.0701 4.5210 4.5437 4.8561 4.8828 6.6116 6.6366 7.2204 7.2912 7.3283 7.3664 8.6934 8.7012 k = 0.2805 0.5000 0.2805 ( 1710 PWs) bands (ev): -6.4345 -6.4339 -6.2957 -6.2930 -5.6825 -5.6809 -5.2741 -5.2713 -2.5107 -2.5050 -2.0131 -2.0049 -1.3638 -1.3546 1.2484 1.2514 1.7616 1.7660 2.2130 2.2419 3.0943 3.0948 3.4309 3.4430 3.7812 3.7890 3.9525 4.0006 4.4779 4.5019 4.8199 4.8431 6.6706 6.6956 7.3141 7.3823 7.4223 7.4585 8.7054 8.7151 k = 0.2683 0.5000 0.2683 ( 1706 PWs) bands (ev): -6.4670 -6.4664 -6.3240 -6.3213 -5.6440 -5.6423 -5.2564 -5.2534 -2.5192 -2.5133 -1.9776 -1.9688 -1.2628 -1.2533 1.3246 1.3283 1.6608 1.6657 2.1351 2.1641 3.0308 3.0314 3.3970 3.4092 3.7591 3.7651 3.8827 3.9312 4.4340 4.4593 4.7829 4.8030 6.7273 6.7524 7.4035 7.4709 7.5120 7.5442 8.7212 8.7330 k = 0.2561 0.5000 0.2561 ( 1710 PWs) bands (ev): -6.4991 -6.4985 -6.3524 -6.3497 -5.6039 -5.6022 -5.2368 -5.2337 -2.5300 -2.5238 -1.9440 -1.9346 -1.1614 -1.1515 1.4016 1.4059 1.5670 1.5717 2.0644 2.0930 2.9650 2.9657 3.3664 3.3787 3.7349 3.7382 3.8138 3.8637 4.3897 4.4165 4.7454 4.7627 6.7810 6.8063 7.4871 7.5567 7.5966 7.6213 8.7407 8.7551 k = 0.2439 0.5000 0.2439 ( 1710 PWs) bands (ev): -6.5307 -6.5301 -6.3807 -6.3781 -5.5624 -5.5606 -5.2156 -5.2123 -2.5432 -2.5368 -1.9126 -1.9025 -1.0601 -1.0498 1.4629 1.4720 1.4900 1.5002 2.0032 2.0305 2.8972 2.8980 3.3391 3.3514 3.7022 3.7042 3.7534 3.8029 4.3460 4.3743 4.7081 4.7228 6.8310 6.8566 7.5624 7.6387 7.6765 7.6883 8.7639 8.7815 k = 0.2317 0.5000 0.2317 ( 1702 PWs) bands (ev): -6.5616 -6.5611 -6.4086 -6.4061 -5.5196 -5.5177 -5.1929 -5.1896 -2.5589 -2.5523 -1.8836 -1.8729 -0.9593 -0.9487 1.3938 1.4027 1.5497 1.5630 1.9558 1.9801 2.8278 2.8288 3.3147 3.3273 3.6478 3.6566 3.7154 3.7561 4.3035 4.3336 4.6711 4.6837 6.8769 6.9028 7.6252 7.7115 7.7481 7.7532 8.7896 8.8109 k = 0.2195 0.5000 0.2195 ( 1708 PWs) bands (ev): -6.5917 -6.5912 -6.4360 -6.4336 -5.4756 -5.4736 -5.1692 -5.1658 -2.5772 -2.5705 -1.8573 -1.8461 -0.8597 -0.8488 1.3208 1.3295 1.6064 1.6260 1.9308 1.9489 2.7567 2.7579 3.2922 3.3057 3.5818 3.5955 3.6908 3.7235 4.2627 4.2948 4.6349 4.6455 6.9179 6.9441 7.6709 7.7571 7.8158 7.8289 8.7810 8.7863 k = 0.2073 0.5000 0.2073 ( 1708 PWs) bands (ev): -6.6208 -6.6203 -6.4627 -6.4604 -5.4306 -5.4285 -5.1445 -5.1411 -2.5982 -2.5914 -1.8339 -1.8222 -0.7618 -0.7506 1.2548 1.2636 1.6372 1.6662 1.9403 1.9493 2.6845 2.6861 3.2697 3.2856 3.5164 3.5290 3.6699 3.6988 4.2246 4.2589 4.5998 4.6086 6.9538 6.9805 7.6965 7.7749 7.8906 7.9048 8.7269 8.7346 k = 0.1951 0.5000 0.1951 ( 1712 PWs) bands (ev): -6.6489 -6.6484 -6.4885 -6.4863 -5.3848 -5.3826 -5.1192 -5.1158 -2.6219 -2.6151 -1.8135 -1.8015 -0.6661 -0.6548 1.1962 1.2053 1.6395 1.6759 1.9864 1.9883 2.6114 2.6133 3.2433 3.2644 3.4580 3.4641 3.6507 3.6780 4.1894 4.2262 4.5659 4.5731 6.9840 7.0112 7.7011 7.7708 7.9656 7.9809 8.6545 8.6657 k = 0.1829 0.5000 0.1829 ( 1712 PWs) bands (ev): -6.6758 -6.6753 -6.5133 -6.5112 -5.3383 -5.3361 -5.0935 -5.0900 -2.6482 -2.6414 -1.7963 -1.7841 -0.5732 -0.5618 1.1452 1.1545 1.6258 1.6656 2.0545 2.0561 2.5379 2.5404 3.2071 3.2366 3.4080 3.4133 3.6326 3.6595 4.1581 4.1977 4.5335 4.5393 7.0082 7.0360 7.6857 7.7471 8.0391 8.0562 8.5697 8.5834 k = 0.1707 0.5000 0.1707 ( 1712 PWs) bands (ev): -6.7013 -6.7009 -6.5369 -6.5349 -5.2915 -5.2893 -5.0676 -5.0642 -2.6769 -2.6701 -1.7822 -1.7699 -0.4838 -0.4723 1.1019 1.1112 1.6078 1.6491 2.1335 2.1372 2.4643 2.4677 3.1570 3.1950 3.3689 3.3868 3.6157 3.6427 4.1311 4.1737 4.5026 4.5073 7.0259 7.0545 7.6519 7.7057 8.1102 8.1297 8.4771 8.4925 k = 0.1585 0.5000 0.1585 ( 1718 PWs) bands (ev): -6.7255 -6.7252 -6.5593 -6.5574 -5.2446 -5.2424 -5.0419 -5.0385 -2.7078 -2.7011 -1.7711 -1.7588 -0.3981 -0.3867 1.0660 1.0754 1.5914 1.6333 2.2163 2.2227 2.3911 2.3965 3.0948 3.1377 3.3489 3.3765 3.5999 3.6274 4.1089 4.1548 4.4735 4.4770 7.0364 7.0658 7.6020 7.6489 8.1761 8.1983 8.3832 8.3993 k = 0.1463 0.5000 0.1463 ( 1710 PWs) bands (ev): -6.7482 -6.7479 -6.5803 -6.5785 -5.1980 -5.1957 -5.0164 -5.0131 -2.7403 -2.7338 -1.7629 -1.7508 -0.3169 -0.3057 1.0375 1.0469 1.5792 1.6213 2.2836 2.3029 2.3249 2.3430 3.0257 3.0707 3.3427 3.3777 3.5853 3.6135 4.0925 4.1418 4.4463 4.4488 7.0393 7.0697 7.5393 7.5799 8.2167 8.2307 8.3222 8.3274 k = 0.1341 0.5000 0.1341 ( 1716 PWs) bands (ev): -6.7694 -6.7691 -6.5999 -6.5983 -5.1519 -5.1496 -4.9917 -4.9885 -2.7743 -2.7680 -1.7575 -1.7458 -0.2407 -0.2299 1.0161 1.0254 1.5723 1.6143 2.2421 2.2455 2.3957 2.3981 2.9533 2.9995 3.3448 3.3866 3.5720 3.6010 4.0824 4.1349 4.4210 4.4227 7.0335 7.0651 7.4661 7.5010 8.1591 8.1643 8.3471 8.3643 k = 0.1220 0.5000 0.1220 ( 1712 PWs) bands (ev): -6.7889 -6.7886 -6.6180 -6.6165 -5.1069 -5.1046 -4.9679 -4.9649 -2.8091 -2.8031 -1.7543 -1.7431 -0.1699 -0.1595 1.0013 1.0104 1.5710 1.6128 2.1750 2.1761 2.4764 2.4772 2.8800 2.9279 3.3523 3.4003 3.5602 3.5897 4.0792 4.1346 4.3978 4.3986 7.0187 7.0514 7.3862 7.4160 8.0689 8.0764 8.4054 8.4282 k = 0.1098 0.5000 0.1098 ( 1712 PWs) bands (ev): -6.8067 -6.8064 -6.6345 -6.6331 -5.0633 -5.0611 -4.9453 -4.9424 -2.8440 -2.8384 -1.7532 -1.7425 -0.1048 -0.0950 0.9926 1.0015 1.5753 1.6165 2.1083 2.1086 2.5503 2.5534 2.8077 2.8590 3.3634 3.4170 3.5497 3.5798 4.0833 4.1408 4.3766 4.3768 6.9942 7.0278 7.3024 7.3275 7.9837 7.9904 8.4672 8.4924 k = 0.0976 0.5000 0.0976 ( 1700 PWs) bands (ev): -6.8228 -6.8225 -6.6494 -6.6482 -5.0218 -5.0197 -4.9241 -4.9214 -2.8784 -2.8732 -1.7536 -1.7438 -0.0458 -0.0367 0.9895 0.9980 1.5848 1.6252 2.0440 2.0441 2.6107 2.6220 2.7394 2.7994 3.3774 3.4352 3.5410 3.5713 4.0949 4.1532 4.3572 4.3577 6.9601 6.9942 7.2176 7.2384 7.9081 7.9133 8.5281 8.5544 k = 0.0854 0.5000 0.0854 ( 1708 PWs) bands (ev): -6.8371 -6.8369 -6.6626 -6.6616 -4.9830 -4.9810 -4.9047 -4.9022 -2.9117 -2.9070 -1.7553 -1.7464 0.0067 0.0151 0.9911 0.9991 1.5987 1.6379 1.9830 1.9833 2.6347 2.6487 2.7090 2.7710 3.3929 3.4532 3.5335 3.5636 4.1135 4.1710 4.3398 4.3408 6.9174 6.9511 7.1343 7.1514 7.8437 7.8474 8.5861 8.6125 k = 0.0732 0.5000 0.0732 ( 1704 PWs) bands (ev): -6.8496 -6.8494 -6.6741 -6.6732 -4.9474 -4.9455 -4.8871 -4.8849 -2.9429 -2.9386 -1.7577 -1.7498 0.0527 0.0601 0.9966 1.0041 1.6164 1.6539 1.9266 1.9272 2.5943 2.6040 2.7563 2.7928 3.4099 3.4703 3.5275 3.5571 4.1381 4.1929 4.3247 4.3262 6.8688 6.9010 7.0557 7.0695 7.7916 7.7940 8.6407 8.6663 k = 0.0610 0.5000 0.0610 ( 1702 PWs) bands (ev): -6.8602 -6.8600 -6.6839 -6.6832 -4.9158 -4.9141 -4.8716 -4.8697 -2.9710 -2.9674 -1.7604 -1.7537 0.0919 0.0983 1.0050 1.0117 1.6363 1.6715 1.8758 1.8770 2.5361 2.5529 2.8045 2.8306 3.4271 3.4851 3.5231 3.5517 4.1668 4.2169 4.3119 4.3138 6.8178 6.8471 6.9842 6.9953 7.7509 7.7523 8.6906 8.7143 k = 0.0488 0.5000 0.0488 ( 1702 PWs) bands (ev): -6.8689 -6.8688 -6.6920 -6.6914 -4.8890 -4.8875 -4.8584 -4.8567 -2.9955 -2.9925 -1.7631 -1.7576 0.1242 0.1294 1.0150 1.0208 1.6567 1.6886 1.8325 1.8344 2.4836 2.5014 2.8453 2.8653 3.4441 3.4963 3.5210 3.5473 4.1972 4.2407 4.3014 4.3037 6.7684 6.7936 6.9222 6.9308 7.7203 7.7210 8.7346 8.7555 k = 0.0366 0.5000 0.0366 ( 1710 PWs) bands (ev): -6.8757 -6.8756 -6.6983 -6.6978 -4.8677 -4.8665 -4.8474 -4.8461 -3.0153 -3.0130 -1.7654 -1.7612 0.1495 0.1535 1.0253 1.0299 1.6750 1.7019 1.7992 1.8015 2.4396 2.4555 2.8775 2.8925 3.4597 3.5015 3.5229 3.5438 4.2262 4.2614 4.2933 4.2961 6.7251 6.7450 6.8715 6.8779 7.6982 7.6985 8.7717 8.7885 k = 0.0244 0.5000 0.0244 ( 1698 PWs) bands (ev): -6.8805 -6.8805 -6.7027 -6.7024 -4.8528 -4.8521 -4.8384 -4.8376 -3.0299 -3.0284 -1.7671 -1.7642 0.1679 0.1706 1.0344 1.0377 1.6883 1.7073 1.7792 1.7807 2.4067 2.4187 2.9013 2.9114 3.4735 3.5013 3.5279 3.5412 4.2510 4.2762 4.2883 4.2911 6.6920 6.7057 6.8345 6.8389 7.6835 7.6836 8.8005 8.8124 k = 0.0122 0.5000 0.0122 ( 1686 PWs) bands (ev): -6.8834 -6.8834 -6.7053 -6.7052 -4.8444 -4.8442 -4.8318 -4.8315 -3.0387 -3.0379 -1.7678 -1.7664 0.1792 0.1805 1.0411 1.0427 1.6952 1.7044 1.7720 1.7720 2.3874 2.3938 2.9166 2.9216 3.4844 3.4980 3.5328 3.5389 4.2684 4.2798 4.2893 4.2893 6.6722 6.6792 6.8123 6.8145 7.6751 7.6752 8.8196 8.8258 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -6.8844 -6.8844 -6.7061 -6.7061 -4.8419 -4.8419 -4.8293 -4.8293 -3.0414 -3.0414 -1.7676 -1.7676 0.1834 0.1834 1.0439 1.0439 1.6993 1.6993 1.7705 1.7705 2.3830 2.3830 2.9233 2.9233 3.4924 3.4924 3.5363 3.5363 4.2767 4.2767 4.2902 4.2902 6.6677 6.6677 6.8055 6.8055 7.6724 7.6724 8.8282 8.8282 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -6.2004 -6.2004 -6.1998 -6.1998 -6.0096 -6.0096 -5.6131 -5.6131 -1.5858 -1.5858 -1.5740 -1.5740 -1.4643 -1.4643 1.4542 1.4542 1.4543 1.4543 1.5701 1.5701 2.1845 2.1845 2.6632 2.6632 3.4618 3.4618 4.3329 4.3329 4.7625 4.7625 4.8748 4.8748 7.3320 7.3320 7.5911 7.5911 7.5941 7.5941 8.2919 8.2919 k = 0.5000 0.5000 0.0172 ( 1692 PWs) bands (ev): -6.2000 -6.2000 -6.1994 -6.1994 -6.0098 -6.0098 -5.6121 -5.6121 -1.5895 -1.5895 -1.5777 -1.5777 -1.4682 -1.4682 1.4589 1.4589 1.4611 1.4611 1.5727 1.5727 2.1665 2.1665 2.6871 2.6871 3.4624 3.4624 4.3329 4.3329 4.7626 4.7626 4.8749 4.8749 7.3287 7.3287 7.5887 7.5887 7.5915 7.5915 8.2927 8.2927 k = 0.5000 0.5000 0.0345 ( 1692 PWs) bands (ev): -6.1987 -6.1987 -6.1980 -6.1980 -6.0104 -6.0104 -5.6092 -5.6092 -1.6004 -1.6004 -1.5887 -1.5887 -1.4800 -1.4800 1.4751 1.4751 1.4796 1.4796 1.5793 1.5793 2.1225 2.1225 2.7496 2.7496 3.4640 3.4640 4.3329 4.3329 4.7629 4.7629 4.8751 4.8751 7.3186 7.3186 7.5812 7.5812 7.5838 7.5838 8.2952 8.2952 k = 0.5000 0.5000 0.0517 ( 1700 PWs) bands (ev): -6.1967 -6.1967 -6.1959 -6.1959 -6.0113 -6.0113 -5.6044 -5.6044 -1.6183 -1.6183 -1.6068 -1.6068 -1.4994 -1.4994 1.5021 1.5021 1.5092 1.5092 1.5867 1.5867 2.0706 2.0706 2.8357 2.8357 3.4669 3.4669 4.3325 4.3325 4.7633 4.7633 4.8756 4.8756 7.3017 7.3017 7.5685 7.5685 7.5705 7.5705 8.2990 8.2990 k = 0.5000 0.5000 0.0690 ( 1700 PWs) bands (ev): -6.1938 -6.1938 -6.1928 -6.1928 -6.0125 -6.0125 -5.5976 -5.5976 -1.6426 -1.6426 -1.6313 -1.6313 -1.5258 -1.5258 1.5384 1.5384 1.5496 1.5496 1.5901 1.5901 2.0268 2.0268 2.9354 2.9354 3.4708 3.4708 4.3324 4.3324 4.7639 4.7639 4.8762 4.8762 7.2782 7.2782 7.5505 7.5505 7.5520 7.5520 8.3046 8.3046 k = 0.5000 0.5000 0.0862 ( 1700 PWs) bands (ev): -6.1900 -6.1900 -6.1889 -6.1889 -6.0140 -6.0140 -5.5892 -5.5892 -1.6727 -1.6727 -1.6617 -1.6617 -1.5584 -1.5584 1.5637 1.5637 1.5985 1.5985 1.6019 1.6019 2.0041 2.0041 3.0432 3.0432 3.4758 3.4758 4.3323 4.3323 4.7647 4.7647 4.8770 4.8770 7.2481 7.2481 7.5266 7.5266 7.5282 7.5282 8.3118 8.3118 k = 0.5000 0.5000 0.1034 ( 1700 PWs) bands (ev): -6.1856 -6.1856 -6.1843 -6.1843 -6.0156 -6.0156 -5.5790 -5.5790 -1.7078 -1.7078 -1.6973 -1.6973 -1.5967 -1.5967 1.5370 1.5370 1.6515 1.6515 1.6605 1.6605 2.0098 2.0098 3.1565 3.1565 3.4819 3.4819 4.3320 4.3320 4.7655 4.7655 4.8778 4.8778 7.2113 7.2113 7.4963 7.4963 7.4988 7.4988 8.3204 8.3204 k = 0.5000 0.5000 0.1207 ( 1688 PWs) bands (ev): -6.1803 -6.1803 -6.1789 -6.1789 -6.0174 -6.0174 -5.5673 -5.5673 -1.7473 -1.7473 -1.7371 -1.7371 -1.6397 -1.6397 1.4876 1.4876 1.7170 1.7170 1.7291 1.7291 2.0427 2.0427 3.2735 3.2735 3.4889 3.4889 4.3318 4.3318 4.7663 4.7663 4.8786 4.8786 7.1682 7.1682 7.4598 7.4598 7.4638 7.4638 8.3308 8.3308 k = 0.5000 0.5000 0.1379 ( 1696 PWs) bands (ev): -6.1744 -6.1744 -6.1728 -6.1728 -6.0192 -6.0192 -5.5543 -5.5543 -1.7903 -1.7903 -1.7806 -1.7806 -1.6868 -1.6868 1.4261 1.4261 1.7906 1.7906 1.8053 1.8053 2.0964 2.0964 3.3928 3.3928 3.4969 3.4969 4.3314 4.3314 4.7669 4.7669 4.8793 4.8793 7.1183 7.1183 7.4165 7.4165 7.4223 7.4223 8.3422 8.3422 k = 0.5000 0.5000 0.1552 ( 1696 PWs) bands (ev): -6.1679 -6.1679 -6.1661 -6.1661 -6.0211 -6.0211 -5.5401 -5.5401 -1.8361 -1.8361 -1.8268 -1.8268 -1.7371 -1.7371 1.3587 1.3587 1.8713 1.8713 1.8886 1.8886 2.1654 2.1654 3.5049 3.5049 3.5147 3.5147 4.3310 4.3310 4.7675 4.7675 4.8798 4.8798 7.0624 7.0624 7.3667 7.3667 7.3745 7.3745 8.3550 8.3550 k = 0.5000 0.5000 0.1724 ( 1696 PWs) bands (ev): -6.1608 -6.1608 -6.1589 -6.1589 -6.0230 -6.0230 -5.5247 -5.5247 -1.8839 -1.8839 -1.8750 -1.8750 -1.7897 -1.7897 1.2890 1.2890 1.9582 1.9582 1.9779 1.9779 2.2457 2.2457 3.5154 3.5154 3.6359 3.6359 4.3307 4.3307 4.7678 4.7678 4.8801 4.8801 7.0006 7.0006 7.3103 7.3103 7.3204 7.3204 8.3690 8.3690 k = 0.5000 0.5000 0.1897 ( 1704 PWs) bands (ev): -6.1533 -6.1533 -6.1512 -6.1512 -6.0248 -6.0248 -5.5085 -5.5085 -1.9329 -1.9329 -1.9246 -1.9246 -1.8441 -1.8441 1.2192 1.2192 2.0503 2.0503 2.0727 2.0727 2.3346 2.3346 3.5258 3.5258 3.7577 3.7577 4.3303 4.3303 4.7676 4.7676 4.8800 4.8800 6.9334 6.9334 7.2476 7.2476 7.2602 7.2602 8.3841 8.3841 k = 0.5000 0.5000 0.2069 ( 1708 PWs) bands (ev): -6.1453 -6.1453 -6.1430 -6.1430 -6.0265 -6.0265 -5.4915 -5.4915 -1.9827 -1.9827 -1.9748 -1.9748 -1.8994 -1.8994 1.1506 1.1506 2.1470 2.1470 2.1721 2.1721 2.4305 2.4305 3.5370 3.5370 3.8785 3.8785 4.3306 4.3306 4.7670 4.7670 4.8793 4.8793 6.8612 6.8612 7.1790 7.1790 7.1941 7.1941 8.4000 8.4000 k = 0.5000 0.5000 0.2241 ( 1708 PWs) bands (ev): -6.1370 -6.1370 -6.1345 -6.1345 -6.0281 -6.0281 -5.4739 -5.4739 -2.0325 -2.0325 -2.0250 -2.0250 -1.9551 -1.9551 1.0842 1.0842 2.2474 2.2474 2.2754 2.2754 2.5321 2.5321 3.5489 3.5489 3.9968 3.9968 4.3319 4.3319 4.7657 4.7657 4.8780 4.8780 6.7848 6.7848 7.1051 7.1051 7.1228 7.1228 8.4169 8.4169 k = 0.5000 0.5000 0.2414 ( 1700 PWs) bands (ev): -6.1284 -6.1284 -6.1258 -6.1258 -6.0295 -6.0295 -5.4559 -5.4559 -2.0817 -2.0817 -2.0747 -2.0747 -2.0105 -2.0105 1.0205 1.0205 2.3509 2.3509 2.3821 2.3821 2.6385 2.6385 3.5615 3.5615 4.1098 4.1098 4.3364 4.3364 4.7637 4.7637 4.8759 4.8759 6.7050 6.7050 7.0266 7.0266 7.0469 7.0469 8.4347 8.4347 k = 0.5000 0.5000 0.2586 ( 1708 PWs) bands (ev): -6.1197 -6.1197 -6.1169 -6.1169 -6.0308 -6.0308 -5.4376 -5.4376 -2.1301 -2.1301 -2.1236 -2.1236 -2.0651 -2.0651 0.9598 0.9598 2.4568 2.4568 2.4914 2.4914 2.7487 2.7487 3.5742 3.5742 4.2090 4.2090 4.3510 4.3510 4.7604 4.7604 4.8725 4.8725 6.6224 6.6224 6.9443 6.9443 6.9672 6.9672 8.4529 8.4529 k = 0.5000 0.5000 0.2759 ( 1708 PWs) bands (ev): -6.1109 -6.1109 -6.1080 -6.1080 -6.0319 -6.0319 -5.4194 -5.4194 -2.1770 -2.1770 -2.1709 -2.1709 -2.1183 -2.1183 0.9026 0.9026 2.5643 2.5643 2.6026 2.6026 2.8622 2.8622 3.5874 3.5874 4.2697 4.2697 4.3990 4.3990 4.7560 4.7560 4.8680 4.8680 6.5387 6.5387 6.8593 6.8593 6.8847 6.8847 8.4713 8.4713 k = 0.5000 0.5000 0.2931 ( 1708 PWs) bands (ev): -6.1022 -6.1022 -6.0992 -6.0992 -6.0329 -6.0329 -5.4013 -5.4013 -2.2219 -2.2219 -2.2163 -2.2163 -2.1698 -2.1698 0.8489 0.8489 2.6728 2.6728 2.7151 2.7151 2.9783 2.9783 3.6009 3.6009 4.2889 4.2889 4.4817 4.4817 4.7503 4.7503 4.8622 4.8622 6.4552 6.4552 6.7726 6.7726 6.8004 6.8004 8.4899 8.4899 k = 0.5000 0.5000 0.3103 ( 1716 PWs) bands (ev): -6.0937 -6.0937 -6.0906 -6.0906 -6.0338 -6.0338 -5.3836 -5.3836 -2.2647 -2.2647 -2.2595 -2.2595 -2.2189 -2.2189 0.7990 0.7990 2.7814 2.7814 2.8281 2.8281 3.0962 3.0962 3.6144 3.6144 4.2934 4.2934 4.5691 4.5691 4.7431 4.7431 4.8549 4.8549 6.3736 6.3736 6.6851 6.6851 6.7151 6.7151 8.5082 8.5082 k = 0.5000 0.5000 0.3276 ( 1716 PWs) bands (ev): -6.0854 -6.0854 -6.0822 -6.0822 -6.0345 -6.0345 -5.3664 -5.3664 -2.3049 -2.3049 -2.3000 -2.3000 -2.2654 -2.2654 0.7531 0.7531 2.8893 2.8893 2.9410 2.9410 3.2155 3.2155 3.6284 3.6284 4.2939 4.2939 4.6463 4.6463 4.7357 4.7357 4.8473 4.8473 6.2963 6.2963 6.5988 6.5988 6.6307 6.6307 8.5263 8.5263 k = 0.5000 0.5000 0.3448 ( 1708 PWs) bands (ev): -6.0775 -6.0775 -6.0742 -6.0742 -6.0350 -6.0350 -5.3500 -5.3500 -2.3421 -2.3421 -2.3377 -2.3377 -2.3088 -2.3088 0.7112 0.7112 2.9956 2.9956 3.0529 3.0529 3.3352 3.3352 3.6431 3.6431 4.2929 4.2929 4.6951 4.6951 4.7374 4.7374 4.8418 4.8418 6.2259 6.2259 6.5148 6.5148 6.5483 6.5483 8.5438 8.5438 k = 0.5000 0.5000 0.3621 ( 1708 PWs) bands (ev): -6.0701 -6.0701 -6.0667 -6.0667 -6.0354 -6.0354 -5.3346 -5.3346 -2.3762 -2.3762 -2.3721 -2.3721 -2.3487 -2.3487 0.6735 0.6735 3.0992 3.0992 3.1627 3.1627 3.4534 3.4534 3.6595 3.6595 4.2911 4.2911 4.6954 4.6954 4.7562 4.7562 4.8451 4.8451 6.1654 6.1654 6.4344 6.4344 6.4691 6.4691 8.5603 8.5603 k = 0.5000 0.5000 0.3793 ( 1700 PWs) bands (ev): -6.0633 -6.0633 -6.0599 -6.0599 -6.0357 -6.0357 -5.3204 -5.3204 -2.4069 -2.4069 -2.4031 -2.4031 -2.3849 -2.3849 0.6401 0.6401 3.1987 3.1987 3.2695 3.2695 3.5642 3.5642 3.6833 3.6833 4.2891 4.2891 4.6804 4.6804 4.7557 4.7557 4.8566 4.8566 6.1179 6.1179 6.3591 6.3591 6.3947 6.3947 8.5756 8.5756 k = 0.5000 0.5000 0.3966 ( 1696 PWs) bands (ev): -6.0572 -6.0572 -6.0538 -6.0538 -6.0359 -6.0359 -5.3076 -5.3076 -2.4340 -2.4340 -2.4305 -2.4305 -2.4169 -2.4169 0.6109 0.6109 3.2921 3.2921 3.3713 3.3713 3.6404 3.6404 3.7406 3.7406 4.2872 4.2872 4.6611 4.6611 4.7393 4.7393 4.8592 4.8592 6.0849 6.0849 6.2904 6.2904 6.3264 6.3264 8.5894 8.5894 k = 0.5000 0.5000 0.4138 ( 1696 PWs) bands (ev): -6.0518 -6.0518 -6.0486 -6.0486 -6.0359 -6.0359 -5.2964 -5.2964 -2.4572 -2.4572 -2.4540 -2.4540 -2.4445 -2.4445 0.5862 0.5862 3.3774 3.3774 3.4663 3.4663 3.6706 3.6706 3.8423 3.8423 4.2855 4.2855 4.6389 4.6389 4.7156 4.7156 4.8431 4.8431 6.0663 6.0663 6.2296 6.2296 6.2660 6.2660 8.6012 8.6012 k = 0.5000 0.5000 0.4310 ( 1696 PWs) bands (ev): -6.0473 -6.0473 -6.0444 -6.0444 -6.0357 -6.0357 -5.2870 -5.2870 -2.4765 -2.4765 -2.4734 -2.4734 -2.4674 -2.4674 0.5658 0.5658 3.4515 3.4515 3.5521 3.5521 3.6884 3.6884 3.9539 3.9539 4.2844 4.2844 4.6151 4.6151 4.6886 4.6886 4.8074 4.8074 6.0595 6.0595 6.1780 6.1780 6.2151 6.2151 8.6108 8.6108 k = 0.5000 0.5000 0.4483 ( 1696 PWs) bands (ev): -6.0438 -6.0438 -6.0415 -6.0415 -6.0351 -6.0351 -5.2795 -5.2795 -2.4917 -2.4917 -2.4887 -2.4887 -2.4853 -2.4853 0.5500 0.5500 3.5112 3.5112 3.6255 3.6255 3.7039 3.7039 4.0637 4.0637 4.2838 4.2838 4.5906 4.5906 4.6613 4.6613 4.7563 4.7563 6.0599 6.0599 6.1364 6.1364 6.1755 6.1755 8.6176 8.6176 k = 0.5000 0.5000 0.4655 ( 1704 PWs) bands (ev): -6.0412 -6.0412 -6.0399 -6.0399 -6.0342 -6.0342 -5.2741 -5.2741 -2.5028 -2.5028 -2.4997 -2.4997 -2.4982 -2.4982 0.5386 0.5386 3.5537 3.5537 3.6826 3.6826 3.7185 3.7185 4.1653 4.1653 4.2837 4.2837 4.5657 4.5657 4.6377 4.6377 4.6985 4.6985 6.0628 6.0628 6.1051 6.1051 6.1486 6.1486 8.6209 8.6209 k = 0.5000 0.5000 0.4828 ( 1736 PWs) bands (ev): -6.0398 -6.0398 -6.0394 -6.0394 -6.0334 -6.0334 -5.2711 -5.2711 -2.5096 -2.5096 -2.5064 -2.5064 -2.5059 -2.5059 0.5318 0.5318 3.5780 3.5780 3.7192 3.7192 3.7298 3.7298 4.2476 4.2476 4.2835 4.2835 4.5398 4.5398 4.6227 4.6227 4.6486 4.6486 6.0656 6.0656 6.0835 6.0835 6.1341 6.1341 8.6206 8.6207 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -6.0392 -6.0392 -6.0392 -6.0392 -6.0331 -6.0331 -5.2700 -5.2700 -2.5119 -2.5119 -2.5085 -2.5085 -2.5085 -2.5085 0.5295 0.5295 3.5858 3.5858 3.7330 3.7330 3.7330 3.7330 4.2836 4.2836 4.2836 4.2836 4.5246 4.5246 4.6234 4.6234 4.6234 4.6234 6.0714 6.0714 6.0714 6.0714 6.1300 6.1300 8.6199 8.6199 Writing output data file Ge3As4.save init_run : 0.19s CPU 0.50s WALL ( 1 calls) electrons : 81.96s CPU 82.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 81.96s CPU 82.93s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 225 calls) cegterg : 77.20s CPU 77.89s WALL ( 496 calls) Called by sum_band: Called by *egterg: h_psi : 36.29s CPU 39.69s WALL ( 7875 calls) s_psi : 2.38s CPU 2.53s WALL ( 7875 calls) g_psi : 0.07s CPU 0.09s WALL ( 7154 calls) cdiaghg : 32.54s CPU 31.34s WALL ( 7379 calls) cegterg:over : 3.31s CPU 3.35s WALL ( 7154 calls) cegterg:upda : 0.62s CPU 1.14s WALL ( 7154 calls) cegterg:last : 0.48s CPU 0.82s WALL ( 1171 calls) Called by h_psi: h_psi:vloc : 32.46s CPU 35.60s WALL ( 7875 calls) h_psi:vnl : 3.80s CPU 4.02s WALL ( 7875 calls) add_vuspsi : 1.58s CPU 1.77s WALL ( 7875 calls) General routines calbec : 2.21s CPU 2.23s WALL ( 7875 calls) fft : 0.02s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.27s CPU 34.13s WALL ( 579888 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.09s WALL ( 450 calls) Parallel routines fft_scatter : 23.62s CPU 24.92s WALL ( 579911 calls) PWSCF : 1m32.30s CPU 1m37.28s WALL This run was terminated on: 15:24:58 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. 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